#METABOLOMICS WORKBENCH michaelsa93_20160413_143426 STUDY_ID:ST000369 ANALYSIS_ID:AN000603 PROJECT_ID:PR000293
VERSION             	1
CREATED_ON             	April 17, 2016, 7:35 pm
#PROJECT
PR:PROJECT_TITLE                 	Investigation of metabolomic blood biomarkers for detection of adenocarcinoma
PR:PROJECT_TITLE                 	lung cancer
PR:PROJECT_SUMMARY               	Recently, the National Lung Cancer Screen Trial (NLST) demonstrated that
PR:PROJECT_SUMMARY               	low-dose CT (LDCT) screening could reduce mortality due to lung cancer by 20%.
PR:PROJECT_SUMMARY               	However, LDCT screening is largely hindered by high false-positive rates (96%),
PR:PROJECT_SUMMARY               	particularly in high-risk populations (heavy smokers), due to the low prevalence
PR:PROJECT_SUMMARY               	rates (less than 2%) of malignant tumors and high incidence of benign lung
PR:PROJECT_SUMMARY               	nodules. Consequently, complementary biomarkers that can be used in conjunction
PR:PROJECT_SUMMARY               	with LDCT screening to improve diagnostic capacities and reduce false-positive
PR:PROJECT_SUMMARY               	rates are highly desirable. Preferably, such complementary tools should be
PR:PROJECT_SUMMARY               	noninvasive and exhibit high sensitivity and specificity. The application of
PR:PROJECT_SUMMARY               	“-omic” sciences (genomics, transcriptomics, proteomics, and metabolomics)
PR:PROJECT_SUMMARY               	represents valuable tools for the discovery and validation of potential
PR:PROJECT_SUMMARY               	biomarkers that can be used for detection of NSCLC. Of these omic sciences,
PR:PROJECT_SUMMARY               	metabolomics has received considerable attention for its application in cancer.
PR:PROJECT_SUMMARY               	Metabolomics is the assessment of small molecules and biochemical intermediates
PR:PROJECT_SUMMARY               	(metabolites) using analytic instrumentation. Metabolites in blood are the
PR:PROJECT_SUMMARY               	product of all cellular processes, which are highly responsive to conditions of
PR:PROJECT_SUMMARY               	disease and environment, and represent the final output products of all organs
PR:PROJECT_SUMMARY               	forming a detailed systemic representation of an individual's current
PR:PROJECT_SUMMARY               	physiologic state. In this study, we used an untargeted metabolomics approach
PR:PROJECT_SUMMARY               	using gas chromatography time-of-flight mass spectrometry (GCTOFMS) to analyze
PR:PROJECT_SUMMARY               	the metabolome of serum and plasma samples both collected from the same patients
PR:PROJECT_SUMMARY               	that were organized into two independent case–control studies (ADC1 and ADC2).
PR:PROJECT_SUMMARY               	In both studies, only NSCLC adenocarcinoma was investigated. The overall
PR:PROJECT_SUMMARY               	objectives were to (i) determine whether individual or combinations of
PR:PROJECT_SUMMARY               	metabolites could be used as a diagnostic test to distinguish NSCLC
PR:PROJECT_SUMMARY               	adenocarcinoma from controls and (ii) to determine which, plasma or serum,
PR:PROJECT_SUMMARY               	provides more accurate classifiers for the detection of lung cancer. We
PR:PROJECT_SUMMARY               	developed individual and multimetabolite classifiers using a training test from
PR:PROJECT_SUMMARY               	the ADC1 study and evaluated the performance of the constructed classifiers,
PR:PROJECT_SUMMARY               	individually or in combination, in an independent test/validation study (ADC2).
PR:PROJECT_SUMMARY               	This study shows the potential of metabolite-based diagnostic tests for
PR:PROJECT_SUMMARY               	detection of lung adenocarcinoma. Further validation in a larger pool of samples
PR:PROJECT_SUMMARY               	is warranted.
PR:INSTITUTE                     	University of California, Davis
PR:DEPARTMENT                    	Genome and Biomedical Sciences Facility
PR:LABORATORY                    	WCMC Metabolomics Core
PR:LAST_NAME                     	Fiehn
PR:FIRST_NAME                    	Oliver
PR:ADDRESS                       	1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis,
PR:ADDRESS                       	CA 95616
PR:EMAIL                         	ofiehn@ucdavis.edu
PR:PHONE                         	(530) 754-8258
PR:FUNDING_SOURCE                	NIH U24DK097154
#STUDY
ST:STUDY_TITLE                   	Investigation of metabolomic blood biomarkers for detection of adenocarcinoma
ST:STUDY_TITLE                   	lung cancer (part II)
ST:STUDY_TYPE                    	Lung cancer case control biomarker discovery
ST:STUDY_SUMMARY                 	Recently, the National Lung Cancer Screen Trial (NLST) demonstrated that
ST:STUDY_SUMMARY                 	low-dose CT (LDCT) screening could reduce mortality due to lung cancer by 20%.
ST:STUDY_SUMMARY                 	However, LDCT screening is largely hindered by high false-positive rates (96%),
ST:STUDY_SUMMARY                 	particularly in high-risk populations (heavy smokers), due to the low prevalence
ST:STUDY_SUMMARY                 	rates (less than 2%) of malignant tumors and high incidence of benign lung
ST:STUDY_SUMMARY                 	nodules. Consequently, complementary biomarkers that can be used in conjunction
ST:STUDY_SUMMARY                 	with LDCT screening to improve diagnostic capacities and reduce false-positive
ST:STUDY_SUMMARY                 	rates are highly desirable. Preferably, such complementary tools should be
ST:STUDY_SUMMARY                 	noninvasive and exhibit high sensitivity and specificity. The application of
ST:STUDY_SUMMARY                 	“-omic” sciences (genomics, transcriptomics, proteomics, and metabolomics)
ST:STUDY_SUMMARY                 	represents valuable tools for the discovery and validation of potential
ST:STUDY_SUMMARY                 	biomarkers that can be used for detection of NSCLC. Of these omic sciences,
ST:STUDY_SUMMARY                 	metabolomics has received considerable attention for its application in cancer.
ST:STUDY_SUMMARY                 	Metabolomics is the assessment of small molecules and biochemical intermediates
ST:STUDY_SUMMARY                 	(metabolites) using analytic instrumentation. Metabolites in blood are the
ST:STUDY_SUMMARY                 	product of all cellular processes, which are highly responsive to conditions of
ST:STUDY_SUMMARY                 	disease and environment, and represent the final output products of all organs
ST:STUDY_SUMMARY                 	forming a detailed systemic representation of an individual's current
ST:STUDY_SUMMARY                 	physiologic state. In this study, we used an untargeted metabolomics approach
ST:STUDY_SUMMARY                 	using gas chromatography time-of-flight mass spectrometry (GCTOFMS) to analyze
ST:STUDY_SUMMARY                 	the metabolome of serum and plasma samples both collected from the same patients
ST:STUDY_SUMMARY                 	that were organized into two independent case–control studies (ADC1 and ADC2).
ST:STUDY_SUMMARY                 	In both studies, only NSCLC adenocarcinoma was investigated. The overall
ST:STUDY_SUMMARY                 	objectives were to (i) determine whether individual or combinations of
ST:STUDY_SUMMARY                 	metabolites could be used as a diagnostic test to distinguish NSCLC
ST:STUDY_SUMMARY                 	adenocarcinoma from controls and (ii) to determine which, plasma or serum,
ST:STUDY_SUMMARY                 	provides more accurate classifiers for the detection of lung cancer. We
ST:STUDY_SUMMARY                 	developed individual and multimetabolite classifiers using a training test from
ST:STUDY_SUMMARY                 	the ADC1 study and evaluated the performance of the constructed classifiers,
ST:STUDY_SUMMARY                 	individually or in combination, in an independent test/validation study (ADC2).
ST:STUDY_SUMMARY                 	This study shows the potential of metabolite-based diagnostic tests for
ST:STUDY_SUMMARY                 	detection of lung adenocarcinoma. Further validation in a larger pool of samples
ST:STUDY_SUMMARY                 	is warranted.
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:STUDY_COMMENTS                	SS = Sigma sample and is used as a quality control The first set (ADC1) used for
ST:STUDY_COMMENTS                	biomarker development consisted of serum and plasma samples obtained from 52
ST:STUDY_COMMENTS                	stages I–IV NSCLC adenocarcinoma patients (52 plasma and 49 serum), and 31
ST:STUDY_COMMENTS                	healthy controls (31 pairs of serum and plasma) for a total of 163 samples. This
ST:STUDY_COMMENTS                	set was regarded as the training set for biomarker discovery and classifier
ST:STUDY_COMMENTS                	development. A second, independent case–control study (ADC2) consisting of
ST:STUDY_COMMENTS                	serum and plasma samples collected from 43 stage I–IV NSCLC adenocarcinoma
ST:STUDY_COMMENTS                	patients and 43 healthy controls (total 172 samples) was used as an independent
ST:STUDY_COMMENTS                	test set for biomarker evaluation. A limitation of this study is the relatively
ST:STUDY_COMMENTS                	small sample size for each cohort (52 cases, 31 controls for ADC1, and 43 cases
ST:STUDY_COMMENTS                	and 43 controls for ADC2) because patient variability can be a big factor in
ST:STUDY_COMMENTS                	smaller studies.
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:GENDER                        	M/F
SU:HUMAN_SMOKING_STATUS          	Former/Current
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	Subject name (if any)	Sample name	Factor1:Organ | Factor3:Health State | Factor4:Smoking Status | Factor5:Gender	
SUBJECT_SAMPLE_FACTORS           	1 Plasma	130729dlvsa01_1	Factor1:Plasma | Factor3:Healthy | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	10 Plasma	130729dlvsa19_1	Factor1:Plasma | Factor3:Healthy | Factor4:Current | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	11 Plasma	130729dlvsa21_1	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	12 Plasma	130729dlvsa22_1	Factor1:Plasma | Factor3:Adenosquamous | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	13 Plasma	130729dlvsa24_1	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	14 Plasma	130729dlvsa26_1	Factor1:Plasma | Factor3:Healthy | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	15 Plasma	130729dlvsa28_1	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Current | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	16 Plasma	130729dlvsa30_2	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Current | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	17 Plasma	130729dlvsa32_2	Factor1:Plasma | Factor3:Healthy | Factor4:Current | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	18 Plasma	130729dlvsa34_2	Factor1:Plasma | Factor3:Healthy | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	19 Plasma	130729dlvsa36_2	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Current | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	2 Plasma	130729dlvsa03_1	Factor1:Plasma | Factor3:Healthy | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	20 Plasma	130729dlvsa38_2	Factor1:Plasma | Factor3:Adenosquamous | Factor4:Current | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	21 Plasma	130729dlvsa40_2	Factor1:Plasma | Factor3:Healthy | Factor4:Current | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	22 Plasma	130729dlvsa42_3	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	23 Plasma	130729dlvsa44_3	Factor1:Plasma | Factor3:Healthy | Factor4:Current | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	24 Plasma	130729dlvsa46_3	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Current | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	25 Plasma	130729dlvsa48_2	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Current | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	26 Plasma	130729dlvsa50_2	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	27 Plasma	130730dlvsa01_2	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	28 Plasma	130730dlvsa03_2	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	29 Plasma	130730dlvsa05_2	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	3 Plasma	130729dlvsa05_1	Factor1:Plasma | Factor3:Healthy | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	30 Plasma	130730dlvsa07_2	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	31 Plasma	130730dlvsa09_1	Factor1:Plasma | Factor3:Healthy | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	32 Plasma	130730dlvsa11_1	Factor1:Plasma | Factor3:Healthy | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	33 Plasma	130730dlvsa13_1	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Current | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	35 Plasma	130730dlvsa16_1	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	36 Plasma	130730dlvsa18_1	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	37 Plasma	130730dlvsa20_1	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	38 Plasma	130730dlvsa22_1	Factor1:Plasma | Factor3:Healthy | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	39 Plasma	130730dlvsa24_1	Factor1:Plasma | Factor3:Healthy | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	4 Plasma	130729dlvsa07_1	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	40 Plasma	130730dlvsa26_1	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	41 Plasma	130730dlvsa28_1	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Current | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	42 Plasma	130730dlvsa30_1	Factor1:Plasma | Factor3:Healthy | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	43 Plasma	130730dlvsa32_1	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	44 Plasma	130730dlvsa33_1	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	45 Plasma	130730dlvsa35_1	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	46 Plasma	130730dlvsa37_3	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Current | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	47 Plasma	130730dlvsa38_3	Factor1:Plasma | Factor3:Healthy | Factor4:Current | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	48 Plasma	130730dlvsa40_1	Factor1:Plasma | Factor3:Healthy | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	49 Plasma	130730dlvsa42_1	Factor1:Plasma | Factor3:Healthy | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	5 Plasma	130729dlvsa09_1	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	50 Plasma	130730dlvsa44_1	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	51 Plasma	130730dlvsa46_1	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	52 Plasma	130730dlvsa48_2	Factor1:Plasma | Factor3:Healthy | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	53 Plasma	130730dlvsa50_1	Factor1:Plasma | Factor3:Healthy | Factor4:Current | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	54 Plasma	130731dlvsa02_1	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	55 Plasma	130731dlvsa04_1	Factor1:Plasma | Factor3:Healthy | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	56 Plasma	130731dlvsa06_1	Factor1:Plasma | Factor3:Healthy | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	57 Plasma	130731dlvsa08_1	Factor1:Plasma | Factor3:Healthy | Factor4:Current | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	58 Plasma	130731dlvsa10_2	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	59 Plasma	130731dlvsa12_1	Factor1:Plasma | Factor3:Healthy | Factor4:Current | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	6 Plasma	130729dlvsa11_1	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	60 Plasma	130731dlvsa14_1	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	61 Plasma	130731dlvsa16_1	Factor1:Plasma | Factor3:Adenosquamous | Factor4:Current | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	62 Plasma	130731dlvsa18_1	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	63 Plasma	130731dlvsa20_1	Factor1:Plasma | Factor3:Healthy | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	64 Plasma	130731dlvsa22_1	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	65 Plasma	130731dlvsa24_1	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	66 Plasma	130731dlvsa26_1	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Current | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	67 Plasma	130731dlvsa28_1	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	68 Plasma	130731dlvsa30_1	Factor1:Plasma | Factor3:Healthy | Factor4:Current | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	69 Plasma	130731dlvsa32_1	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	7 Plasma	130729dlvsa13_1	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Current | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	70 Plasma	130731dlvsa34_1	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	71 Plasma	130731dlvsa36_1	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	72 Plasma	130731dlvsa38_1	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	73 Plasma	130731dlvsa40_1	Factor1:Plasma | Factor3:Healthy | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	74 Plasma	130731dlvsa42_1	Factor1:Plasma | Factor3:Healthy | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	75 Plasma	130731dlvsa44_1	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Current | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	76 Plasma	130731dlvsa46_1	Factor1:Plasma | Factor3:Healthy | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	77 Plasma	130731dlvsa48_1	Factor1:Plasma | Factor3:Healthy | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	78 Plasma	130731dlvsa50_1	Factor1:Plasma | Factor3:Healthy | Factor4:Current | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	79 Plasma	130801dlvsa02_1	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	8 Plasma	130729dlvsa15_1	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	80 Plasma	130801dlvsa04_1	Factor1:Plasma | Factor3:Adenocarcnoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	81 Plasma	130801dlvsa06_1	Factor1:Plasma | Factor3:Healthy | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	82 Plasma	130801dlvsa08_1	Factor1:Plasma | Factor3:Adenocarcnoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	83 Plasma	130801dlvsa10_1	Factor1:Plasma | Factor3:Adenocarcnoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	84 Plasma	130801dlvsa12_1	Factor1:Plasma | Factor3:Healthy | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	9 Plasma	130729dlvsa17_1	Factor1:Plasma | Factor3:Adenocarcinoma | Factor4:Current | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	1 Serum	130729dlvsa02_1	Factor1:Serum | Factor3:Healthy | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	10 Serum	130729dlvsa20_1	Factor1:Serum | Factor3:Healthy | Factor4:Current | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	12 Serum	130729dlvsa23_1	Factor1:Serum | Factor3:Adenosquamous | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	13 Serum	130729dlvsa25_1	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	14 Serum	130729dlvsa27_1	Factor1:Serum | Factor3:Healthy | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	15 Serum	130729dlvsa29_1	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Current | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	16 Serum	130729dlvsa31_2	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Current | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	17 Serum	130729dlvsa33_2	Factor1:Serum | Factor3:Healthy | Factor4:Current | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	18 Serum	130729dlvsa35_2	Factor1:Serum | Factor3:Healthy | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	19 Serum	130729dlvsa37_2	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Current | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	2 Serum	130729dlvsa04_1	Factor1:Serum | Factor3:Healthy | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	20 Serum	130729dlvsa39_2	Factor1:Serum | Factor3:Adenosquamous | Factor4:Current | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	21 Serum	130729dlvsa41_2	Factor1:Serum | Factor3:Healthy | Factor4:Current | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	22 Serum	130729dlvsa43_3	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	23 Serum	130729dlvsa45_3	Factor1:Serum | Factor3:Healthy | Factor4:Current | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	24 Serum	130729dlvsa47_3	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Current | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	25 Serum	130729dlvsa49_2	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Current | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	27 Serum	130730dlvsa02_2	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	28 Serum	130730dlvsa04_2	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	29 Serum	130730dlvsa06_2	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	3 Serum	130729dlvsa06_1	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	30 Serum	130730dlvsa08_2	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	31 Serum	130730dlvsa10_1	Factor1:Serum | Factor3:Healthy | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	32 Serum	130730dlvsa12_1	Factor1:Serum | Factor3:Healthy | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	33 Serum	130730dlvsa14_1	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Current | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	34 Serum	130730dlvsa15_1	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	35 Serum	130730dlvsa17_1	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	36 Serum	130730dlvsa19_1	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	37 Serum	130730dlvsa21_1	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	38 Serum	130730dlvsa23_1	Factor1:Serum | Factor3:Healthy | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	39 Serum	130730dlvsa25_1	Factor1:Serum | Factor3:Healthy | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	4 Serum	130729dlvsa08_1	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	40 Serum	130730dlvsa27_1	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	41 Serum	130730dlvsa29_1	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Current | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	42 Serum	130730dlvsa31_1	Factor1:Serum | Factor3:Healthy | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	44 Serum	130730dlvsa34_1	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	45 Serum	130730dlvsa36_1	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	47 Serum	130730dlvsa39_3	Factor1:Serum | Factor3:Healthy | Factor4:Current | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	48 Serum	130730dlvsa41_1	Factor1:Serum | Factor3:Healthy | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	49 Serum	130730dlvsa43_1	Factor1:Serum | Factor3:Healthy | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	5 Serum	130729dlvsa10_1	Factor1:Serum | Factor3:Adenocarcnoma | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	50 Serum	130730dlvsa45_1	Factor1:Serum | Factor3:Adenocarcnoma | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	51 Serum	130730dlvsa47_1	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	52 Serum	130730dlvsa49_1	Factor1:Serum | Factor3:Healthy | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	53 Serum	130731dlvsa01_1	Factor1:Serum | Factor3:Healthy | Factor4:Current | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	54 Serum	130731dlvsa03_1	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	55 Serum	130731dlvsa05_1	Factor1:Serum | Factor3:Healthy | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	56 Serum	130731dlvsa07_1	Factor1:Serum | Factor3:Healthy | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	57 Serum	130731dlvsa09_1	Factor1:Serum | Factor3:Healthy | Factor4:Current | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	58 Serum	130731dlvsa11_1	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	59 Serum	130731dlvsa13_1	Factor1:Serum | Factor3:Healthy | Factor4:Current | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	6 Serum	130729dlvsa12_1	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	60 Serum	130731dlvsa15_1	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	61 Serum	130731dlvsa17_1	Factor1:Serum | Factor3:Adenosquamous | Factor4:Current | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	62 Serum	130731dlvsa19_1	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	63 Serum	130731dlvsa21_1	Factor1:Serum | Factor3:Healthy | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	64 Serum	130731dlvsa23_1	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Current | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	65 Serum	130731dlvsa25_1	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	66 Serum	130731dlvsa27_1	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Current | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	67 Serum	130731dlvsa29_1	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	68 Serum	130731dlvsa31_1	Factor1:Serum | Factor3:Healthy | Factor4:Current | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	69 Serum	130731dlvsa33_1	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	7 Serum	130729dlvsa14_1	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Current | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	70 Serum	130731dlvsa35_1	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	71 Serum	130731dlvsa37_1	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	72 Serum	130731dlvsa39_1	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	73 Serum	130731dlvsa41_1	Factor1:Serum | Factor3:Healthy | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	74 Serum	130731dlvsa43_1	Factor1:Serum | Factor3:Healthy | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	75 Serum	130731dlvsa45_1	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Current | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	76 Serum	130731dlvsa47_1	Factor1:Serum | Factor3:Healthy | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	77 Serum	130731dlvsa49_1	Factor1:Serum | Factor3:Healthy | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	78 Serum	130801dlvsa01_1	Factor1:Serum | Factor3:Healthy | Factor4:Current | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	79 Serum	130801dlvsa03_1	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	8 Serum	130729dlvsa16_1	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Former | Factor5:M	
SUBJECT_SAMPLE_FACTORS           	80 Serum	130801dlvsa05_1	Factor1:Serum | Factor3:Adenocarcnoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	81 Serum	130801dlvsa07_1	Factor1:Serum | Factor3:Healthy | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	82 Serum	130801dlvsa09_1	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	83 Serum	130801dlvsa11_1	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	84 Serum	130801dlvsa13_1	Factor1:Serum | Factor3:Healthy | Factor4:Former | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	9 Serum	130729dlvsa18_1	Factor1:Serum | Factor3:Adenocarcinoma | Factor4:Current | Factor5:F	
SUBJECT_SAMPLE_FACTORS           	RS15	130801dlvsa28_1	Factor1:Plasma | Factor3:NA | Factor4:NA | Factor5:NA	
SUBJECT_SAMPLE_FACTORS           	RS14	130801dlvsa27_1	Factor1:Plasma | Factor3:NA | Factor4:NA | Factor5:NA	
SUBJECT_SAMPLE_FACTORS           	RS13	130801dlvsa26_1	Factor1:Plasma | Factor3:NA | Factor4:NA | Factor5:NA	
SUBJECT_SAMPLE_FACTORS           	RS12	130801dlvsa25_1	Factor1:Plasma | Factor3:NA | Factor4:NA | Factor5:NA	
SUBJECT_SAMPLE_FACTORS           	RS11	130801dlvsa24_1	Factor1:Plasma | Factor3:NA | Factor4:NA | Factor5:NA	
SUBJECT_SAMPLE_FACTORS           	RS10	130801dlvsa23_1	Factor1:Plasma | Factor3:NA | Factor4:NA | Factor5:NA	
SUBJECT_SAMPLE_FACTORS           	RS9	130801dlvsa22_1	Factor1:Plasma | Factor3:NA | Factor4:NA | Factor5:NA	
SUBJECT_SAMPLE_FACTORS           	RS8	130801dlvsa21_1	Factor1:Plasma | Factor3:NA | Factor4:NA | Factor5:NA	
SUBJECT_SAMPLE_FACTORS           	RS7	130801dlvsa20_1	Factor1:Plasma | Factor3:NA | Factor4:NA | Factor5:NA	
SUBJECT_SAMPLE_FACTORS           	RS6	130801dlvsa19_2	Factor1:Plasma | Factor3:NA | Factor4:NA | Factor5:NA	
SUBJECT_SAMPLE_FACTORS           	RS5	130801dlvsa18_2	Factor1:Plasma | Factor3:NA | Factor4:NA | Factor5:NA	
SUBJECT_SAMPLE_FACTORS           	RS4	130801dlvsa17_2	Factor1:Plasma | Factor3:NA | Factor4:NA | Factor5:NA	
SUBJECT_SAMPLE_FACTORS           	RS3	130801dlvsa16_1	Factor1:Plasma | Factor3:NA | Factor4:NA | Factor5:NA	
SUBJECT_SAMPLE_FACTORS           	RS2	130801dlvsa15_1	Factor1:Plasma | Factor3:NA | Factor4:NA | Factor5:NA	
SUBJECT_SAMPLE_FACTORS           	RS1	130801dlvsa14_1	Factor1:Plasma | Factor3:NA | Factor4:NA | Factor5:NA	
SUBJECT_SAMPLE_FACTORS           	RS16	130801dlvsa29_1	Factor1:Plasma | Factor3:NA | Factor4:NA | Factor5:NA	
SUBJECT_SAMPLE_FACTORS           	RS17	130801dlvsa30_2	Factor1:Plasma | Factor3:NA | Factor4:NA | Factor5:NA	
SUBJECT_SAMPLE_FACTORS           	RS18	130801dlvsa31_1	Factor1:Plasma | Factor3:NA | Factor4:NA | Factor5:NA	
#COLLECTION
CO:COLLECTION_SUMMARY            	Blood samples (serum and plasma) were collected from NSCLC adenocarcinoma and
CO:COLLECTION_SUMMARY            	control subjects with patient consent using approved IRB protocols (LC001 for
CO:COLLECTION_SUMMARY            	cancer cases and LC002 for control cases).
CO:COLLECTION_PROTOCOL_FILENAME  	Cancer Epidemiol Biomarkers Prev-2015-Fahrmann-1716-23.pdf
CO:SAMPLE_TYPE                   	Blood
#TREATMENT
TR:TREATMENT_SUMMARY             	Subjects were recruited over a 4-year period (2010–2014) from the UC Davis
TR:TREATMENT_SUMMARY             	Medical Center and Cancer Center Clinics. All subjects were diagnosed with NSCLC
TR:TREATMENT_SUMMARY             	adenocarcinoma before specimen collection. The control population was heavily
TR:TREATMENT_SUMMARY             	recruited from spouses and family members accompanying a lung cancer patient to
TR:TREATMENT_SUMMARY             	their clinic to maintain as much of a similar environment and life styles,
TR:TREATMENT_SUMMARY             	especially diet and smoking history, as possible. Cases were frequency matched
TR:TREATMENT_SUMMARY             	with controls for gender, age, and smoking history. Only cases diagnosed with
TR:TREATMENT_SUMMARY             	NSCLC adenocarcinoma were used in these studies. Fasting status was not
TR:TREATMENT_SUMMARY             	controlled for as individuals were recruited upon their arrival to the clinic.
TR:TREATMENT_SUMMARY             	The first set (ADC1) used for biomarker development consisted of serum and
TR:TREATMENT_SUMMARY             	plasma samples obtained from 52 stages I–IV NSCLC adenocarcinoma patients (52
TR:TREATMENT_SUMMARY             	plasma and 49 serum), and 31 healthy controls (31 pairs of serum and plasma) for
TR:TREATMENT_SUMMARY             	a total of 163 samples. This set was regarded as the training set for biomarker
TR:TREATMENT_SUMMARY             	discovery and classifier development. A second, independent case–control study
TR:TREATMENT_SUMMARY             	(ADC2) consisting of serum and plasma samples collected from 43 stage I–IV
TR:TREATMENT_SUMMARY             	NSCLC adenocarcinoma patients and 43 healthy controls (total 172 samples) was
TR:TREATMENT_SUMMARY             	used as an independent test set for biomarker evaluation.
TR:TREATMENT_PROTOCOL_FILENAME   	Cancer Epidemiol Biomarkers Prev-2015-Fahrmann-1716-23.pdf
TR:HUMAN_FASTING                 	None
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	1. Switch on bath to pre-cool at –20°C (±2°C validity temperature range) 2.
SP:SAMPLEPREP_SUMMARY            	Gently rotate or aspirate the blood samples for about 10s to obtain a
SP:SAMPLEPREP_SUMMARY            	homogenised sample. 3. Aliquot 30μl of plasma sample to a 1.0 mL extraction
SP:SAMPLEPREP_SUMMARY            	solution. The extraction solution has to be prechilled using the ThermoElectron
SP:SAMPLEPREP_SUMMARY            	Neslab RTE 740 cooling bath set to -20°C. 4. Vortex the sample for about 10s
SP:SAMPLEPREP_SUMMARY            	and shake for 5 min at 4°C using the Orbital Mixing Chilling/Heating Plate. If
SP:SAMPLEPREP_SUMMARY            	you are using more than one sample, keep the rest of the sample on ice (chilled
SP:SAMPLEPREP_SUMMARY            	at <0°C with sodium chloride). 5. Centrifuge samples for 2min at 14000 rcf
SP:SAMPLEPREP_SUMMARY            	using the centrifuge Eppendorf 5415 D. 6. Aliquot two 450μL portions of the
SP:SAMPLEPREP_SUMMARY            	supernatant. One for analysis and one for a backup sample. Store the backup
SP:SAMPLEPREP_SUMMARY            	aliquot in -20°C freezer. 7. Evaporate one 450μL aliquots of the sample in the
SP:SAMPLEPREP_SUMMARY            	Labconco Centrivap cold trap concentrator to complete dryness. 8. The dried
SP:SAMPLEPREP_SUMMARY            	aliquot is then re-suspended with 450 μL 50% acetonitrile (degassed as given
SP:SAMPLEPREP_SUMMARY            	above). 9. Centrifuged for 2 min at 14000 rcf using the centrifuge Eppendorf
SP:SAMPLEPREP_SUMMARY            	5415. 10. Remove supernatant to a new Eppendorf tube. 11. Evaporate the
SP:SAMPLEPREP_SUMMARY            	supernatant to dryness in the Labconco Centrivap cold trap concentrator. 12.
SP:SAMPLEPREP_SUMMARY            	Submit to derivatization.
SP:SAMPLEPREP_PROTOCOL_FILENAME  	SOP blood-GCTOF-11082012.pdf
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Agilent 6890N
CH:COLUMN_NAME                   	Restek Corporation Rtx-5Sil MS
CH:FLOW_RATE                     	1 ml/min
CH:COLUMN_TEMPERATURE            	50-330C
CH:METHODS_FILENAME              	Data_Dictionary_Fiehn_laboratory_GCTOF_MS_primary_metabolism_10-15-2013_general.pdf
CH:OVEN_TEMPERATURE              	50°C for 1 min, then ramped at 20°C/min to 330°C, held constant for 5 min
CH:TRANSFERLINE_TEMPERATURE      	230C
CH:WASHING_BUFFER                	Ethyl Acetate
CH:SAMPLE_LOOP_SIZE              	30 m length x 0.25 mm internal diameter
CH:RANDOMIZATION_ORDER           	Excel generated
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:LABORATORY_NAME               	WCMC Metabolomics Core
AN:SOFTWARE_VERSION              	ChromaTOF
AN:DATA_FORMAT                   	.peg, .txt, .cdf
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Leco Pegasus IV TOF
MS:INSTRUMENT_TYPE               	GC-TOF
MS:MS_TYPE                       	EI
MS:ION_MODE                      	POSITIVE
MS:ION_SOURCE_TEMPERATURE        	250 C
MS:IONIZATION_ENERGY             	70 eV
MS:MASS_ACCURACY                 	Nominal
MS:SOURCE_TEMPERATURE            	250 C
MS:SCAN_RANGE_MOVERZ             	85-500 Da
MS:SCANNING_CYCLE                	17 Hz
MS:SCANNING_RANGE                	85-500 Da
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	counts
MS_METABOLITE_DATA_START
	130729dlvsa01_1	130729dlvsa19_1	130729dlvsa21_1	130729dlvsa22_1	130729dlvsa24_1	130729dlvsa26_1	130729dlvsa28_1	130729dlvsa30_2	130729dlvsa32_2	130729dlvsa34_2	130729dlvsa36_2	130729dlvsa03_1	130729dlvsa38_2	130729dlvsa40_2	130729dlvsa42_3	130729dlvsa44_3	130729dlvsa46_3	130729dlvsa48_2	130729dlvsa50_2	130730dlvsa01_2	130730dlvsa03_2	130730dlvsa05_2	130729dlvsa05_1	130730dlvsa07_2	130730dlvsa09_1	130730dlvsa11_1	130730dlvsa13_1	130730dlvsa16_1	130730dlvsa18_1	130730dlvsa20_1	130730dlvsa22_1	130730dlvsa24_1	130729dlvsa07_1	130730dlvsa26_1	130730dlvsa28_1	130730dlvsa30_1	130730dlvsa32_1	130730dlvsa33_1	130730dlvsa35_1	130730dlvsa37_3	130730dlvsa38_3	130730dlvsa40_1	130730dlvsa42_1	130729dlvsa09_1	130730dlvsa44_1	130730dlvsa46_1	130730dlvsa48_2	130730dlvsa50_1	130731dlvsa02_1	130731dlvsa04_1	130731dlvsa06_1	130731dlvsa08_1	130731dlvsa10_2	130731dlvsa12_1	130729dlvsa11_1	130731dlvsa14_1	130731dlvsa16_1	130731dlvsa18_1	130731dlvsa20_1	130731dlvsa22_1	130731dlvsa24_1	130731dlvsa26_1	130731dlvsa28_1	130731dlvsa30_1	130731dlvsa32_1	130729dlvsa13_1	130731dlvsa34_1	130731dlvsa36_1	130731dlvsa38_1	130731dlvsa40_1	130731dlvsa42_1	130731dlvsa44_1	130731dlvsa46_1	130731dlvsa48_1	130731dlvsa50_1	130801dlvsa02_1	130729dlvsa15_1	130801dlvsa04_1	130801dlvsa06_1	130801dlvsa08_1	130801dlvsa10_1	130801dlvsa12_1	130729dlvsa17_1	130729dlvsa02_1	130729dlvsa20_1	130729dlvsa23_1	130729dlvsa25_1	130729dlvsa27_1	130729dlvsa29_1	130729dlvsa31_2	130729dlvsa33_2	130729dlvsa35_2	130729dlvsa37_2	130729dlvsa04_1	130729dlvsa39_2	130729dlvsa41_2	130729dlvsa43_3	130729dlvsa45_3	130729dlvsa47_3	130729dlvsa49_2	130730dlvsa02_2	130730dlvsa04_2	130730dlvsa06_2	130729dlvsa06_1	130730dlvsa08_2	130730dlvsa10_1	130730dlvsa12_1	130730dlvsa14_1	130730dlvsa15_1	130730dlvsa17_1	130730dlvsa19_1	130730dlvsa21_1	130730dlvsa23_1	130730dlvsa25_1	130729dlvsa08_1	130730dlvsa27_1	130730dlvsa29_1	130730dlvsa31_1	130730dlvsa34_1	130730dlvsa36_1	130730dlvsa39_3	130730dlvsa41_1	130730dlvsa43_1	130729dlvsa10_1	130730dlvsa45_1	130730dlvsa47_1	130730dlvsa49_1	130731dlvsa01_1	130731dlvsa03_1	130731dlvsa05_1	130731dlvsa07_1	130731dlvsa09_1	130731dlvsa11_1	130731dlvsa13_1	130729dlvsa12_1	130731dlvsa15_1	130731dlvsa17_1	130731dlvsa19_1	130731dlvsa21_1	130731dlvsa23_1	130731dlvsa25_1	130731dlvsa27_1	130731dlvsa29_1	130731dlvsa31_1	130731dlvsa33_1	130729dlvsa14_1	130731dlvsa35_1	130731dlvsa37_1	130731dlvsa39_1	130731dlvsa41_1	130731dlvsa43_1	130731dlvsa45_1	130731dlvsa47_1	130731dlvsa49_1	130801dlvsa01_1	130801dlvsa03_1	130729dlvsa16_1	130801dlvsa05_1	130801dlvsa07_1	130801dlvsa09_1	130801dlvsa11_1	130801dlvsa13_1	130729dlvsa18_1	130801dlvsa28_1	130801dlvsa27_1	130801dlvsa26_1	130801dlvsa25_1	130801dlvsa24_1	130801dlvsa23_1	130801dlvsa22_1	130801dlvsa21_1	130801dlvsa20_1	130801dlvsa19_2	130801dlvsa18_2	130801dlvsa17_2	130801dlvsa16_1	130801dlvsa15_1	130801dlvsa14_1	130801dlvsa29_1	130801dlvsa30_2	130801dlvsa31_1
xylose	91	155	194	120	215	223	104	360	101	392	96	321	190	148	241	191	170	203	362	165	145	142	429	462	123	220	182	222	197	178	334	206	115	178	111	542	212	128	75	131	114	208	147	233	5013	195	512	164	337	73	641	159	233	162	253	297	122	223	221	198	85	151	235	372	247	351	161	162	253	2545	1471	165	154	590	313	257	100	765	388	162	123	289	159	91	137	165	244	219	266	63	241	355	72	350	99	1172	274	228	204	246	214	85	124	305	437	130	192	149	177	179	223	96	301	380	113	304	115	589	110	54	233	329	169	28	256	320	480	465	303	174	493	253	135	98	77	244	125	99	177	125	267	144	265	205	191	193	132	228	439	2485	1337	124	130	284	386	100	11	646	932	403	93	151	44	187	178	175	259	237	233	245	186	203	103	187	235	164	132	143	166	250	202
xylitol	105	178	168	233	143	101	67	642	767	266	137	203	985	187	95	439	252	190	355	37	409	209	301	584	162	207	396	231	224	189	550	426	253	5827	141	158	531	227	136	165	169	133	138	173	836	338	285	1421	260	202	417	262	270	142	302	260	195	196	554	194	287	215	3517	137	223	218	316	267	511	279	199	257	124	302	310	187	170	143	256	321	155	1068	116	165	169	90	183	66	199	478	142	154	175	219	914	287	121	471	201	207	136	335	117	359	546	251	180	228	166	300	203	260	575	470	272	5740	159	273	405	161	142	276	197	178	509	987	201	1285	172	201	269	184	171	194	182	180	145	262	621	392	254	220	4725	182	343	307	243	232	394	170	284	234	146	215	266	247	174	225	417	205	144	1026	123	298	388	290	353	316	296	278	355	399	217	292	255	262	280	341	330	302	278
xanthine	84	86	77	166	154	49	45	82	25	120	95	57	65	72	42	62	92	80	79	99	64	107	61	70	83	85	69	137	45	78	60	103	110	86	35	50	65	49	99	83	67	79	109	70	119	65	44	107	269	41	81	60	44	42	90	138	113	71	60	50	76	74	97	45	87	72	83	37	50	197	50	96	32	66	100	91	84	37	75	66	39	49	62	108	147	115	73	95	52	116	109	214	105	115	223	116	193	142	211	263	138	157	111	104	275	109	132	118	173	102	177	109	73	209	168	214	40	86	258	136	63	190	91	144	149	123	109	124	325	84	92	119	104	72	152	244	122	146	112	133	138	131	128	107	223	74	167	180	115	124	46	97	123	87	118	73	139	154	112	166	129	80	104	69	62	59	50	65	47	59	122	130	64	72	65	94	54	60	81	82	42
valine	92093	81270	105985	92216	100462	101908	75301	42097	62866	59653	112346	76000	77743	86591	49075	104857	49766	61921	45590	82089	78112	68584	64564	59694	112517	107763	105039	91925	79217	67212	84642	118677	81413	62915	37476	68261	98089	59991	85652	54240	95642	49398	70668	55676	66850	97550	67031	112480	85858	82996	79736	81335	115830	59385	107037	92099	90443	85670	67303	82039	77704	55709	48947	55024	72743	74372	124005	73715	99342	88858	69290	154145	100322	116103	103278	66061	69923	67827	82625	84867	120837	100551	82694	104080	76406	87330	112382	91412	107275	36959	61199	59892	85477	83751	64542	79592	58255	106361	53349	65822	79730	72662	57140	59215	66452	109555	91917	91050	84412	88477	90308	62324	90863	119844	79000	62012	37429	66440	81073	80100	82321	79070	66274	53435	55296	75460	72247	98914	68950	80211	63674	84044	101632	53721	88078	81194	92795	86845	76004	84850	81251	61707	66332	54089	55230	81381	88801	50917	75180	93475	64874	113723	90856	87432	92567	51040	71868	74834	93978	85975	97832	105582	81369	53766	75780	75768	68845	69509	71846	73511	75373	76504	56015	61705	68593	69850	67678	72290	58814	76929	65113
uridine	117	242	118	204	133	99	94	84	199	41	168	176	170	111	133	82	166	120	94	122	261	250	122	143	214	72	314	204	223	173	113	184	83	224	138	152	231	63	125	141	123	106	88	135	187	144	146	291	135	142	245	212	159	80	169	54	221	76	148	131	115	108	67	258	142	163	151	184	189	155	154	158	169	140	178	180	60	53	172	116	72	92	60	102	110	108	120	68	131	25	88	195	75	113	123	61	78	68	71	141	76	147	221	64	92	97	91	112	233	109	98	123	60	92	116	30	112	181	116	117	123	83	16	120	203	87	102	106	89	128	122	88	46	60	69	148	134	42	27	61	83	97	270	71	75	74	30	99	141	153	98	50	78	108	128	105	63	50	128	92	119	50	52	90	136	140	92	33	136	134	118	214	75	157	167	24	142	24	116	36	128
uric acid	5687	23880	15489	17165	13534	12925	7390	50943	30589	58216	41987	24508	23865	18458	9451	18213	15682	8130	19855	17412	17541	12690	28574	18950	24620	10086	16926	15509	18188	19237	11332	8973	4966	23017	3741	13466	16426	7068	9243	13287	8645	12546	29796	7560	13351	21863	19990	16636	17220	21651	18672	8995	8345	8759	23711	15071	8494	22787	22461	20130	30189	13878	7436	26171	15456	26546	11609	6727	18051	17111	16950	19924	12662	17225	22368	19029	12862	12154	15453	7021	3965	26597	2123	4934	25317	19579	14819	7556	7289	37318	28855	58733	36299	22294	27699	16048	29692	19527	17100	14002	21052	25671	26348	22176	21138	25016	10602	12525	12118	8481	12275	20203	8217	8186	5257	26634	2438	9868	10934	11151	13068	10497	17379	7913	8203	19371	11773	10935	15254	8954	15064	8386	5599	7466	18311	10339	9265	11850	17727	12972	10076	12594	7253	14399	11785	20863	8439	6252	11684	8316	6231	16225	8616	9683	13806	13690	15913	10940	9300	6775	4388	15608	3076	17932	20087	20973	18413	19260	21617	22220	20296	24200	17156	21303	19233	19403	19426	24080	20936	20255	17112
urea	309480	194114	166416	353575	12818	79083	227147	83452	111154	210175	56353	182128	296819	232336	228482	164748	306413	15612	270391	245321	259324	157650	293217	48267	271549	279551	155857	233351	306085	305086	270828	285849	225727	250438	140020	319764	56302	1005	197368	229777	321000	253844	111400	261704	30384	290864	249039	9430	2078	192371	138390	235379	14655	194605	29232	16977	221364	239672	249328	258027	46636	173887	219458	123749	236817	126155	4795	34320	99052	221493	250141	122094	183507	109016	31746	132728	134362	205377	408685	253903	13166	213197	179204	194074	124554	302191	45248	218530	9160	265262	76414	139563	222206	28030	202246	76485	120416	117075	209950	57304	161924	218251	242865	188672	12907	8175	243759	215693	14178	181013	15783	260977	194006	9895	179414	146304	106268	246874	150770	154005	84343	192679	116232	134663	307959	228235	184438	147368	156265	197470	285048	174956	211315	129220	208738	175486	169409	199530	198929	260665	191183	142639	6850	150643	278339	245663	179973	271277	259496	30878	157773	201328	177695	316257	209996	302464	124607	180948	22193	197659	173253	11710	127488	216712	138706	227873	70776	93502	226225	141688	265465	150300	248810	125073	305354	256695	239044	87748	105358	191430	171407
tyrosine	28597	37790	42689	24756	22282	33698	17624	26447	29544	29621	41098	36963	20707	32236	18871	29242	22812	16235	13326	21773	24518	30043	15932	17218	34670	45486	39929	27727	39741	27069	23771	31781	24653	13029	26966	30385	26462	15487	25622	13441	27980	15214	26213	20087	16282	41547	18380	31430	27888	20930	25050	27983	46512	16600	23684	18107	24969	22710	23140	30436	28603	26328	19784	24914	22582	15027	60640	29600	53709	42964	30921	42910	49418	34732	27082	30713	12558	17981	21527	26176	57574	26319	25566	28402	32120	29260	22977	34805	26246	13777	22061	19863	31849	32366	15857	23222	30514	27391	23264	20113	22768	22266	26130	14938	18393	32151	33787	36822	30483	21910	38282	23955	21588	31817	23209	13925	24613	28581	27112	30249	20225	31337	21777	19713	11386	24151	20170	25244	28467	18235	18735	22947	41424	15510	20954	15726	28253	27327	23546	24199	22027	30810	30431	24680	23423	35052	47152	24705	41516	41840	31294	42562	40400	27818	27144	23173	14927	20972	33058	24763	50245	29912	29050	19687	22802	24447	20359	21118	26853	25191	29156	30577	19914	27627	27623	22253	19772	25953	22929	27400	18857
tryptophan	33647	35441	11493	15511	24940	22243	6960	12207	30580	40421	40802	40541	20152	22001	8318	28116	21068	6696	6043	20407	12215	24691	10323	13491	45633	33062	22756	18688	32507	30696	14586	20234	23548	11896	20660	14019	23716	1807	10170	2770	28162	4357	27990	17541	7951	43086	15041	36390	16745	18232	16706	31220	33544	12505	16742	19547	29030	19113	25707	27280	10993	6889	10708	17852	20916	5139	28920	17170	53870	36129	29535	20843	39366	28380	26502	22070	4759	4535	17901	12782	38606	17392	8845	42274	40393	20524	34312	30510	31248	9981	27561	39424	35874	41731	20629	17631	29376	39254	27552	27770	30407	19765	27336	14417	23137	49072	29566	21199	28703	16656	37190	30502	19886	27710	27325	21424	20176	15826	20503	37820	17375	23460	25232	21044	6243	24676	22361	35270	29622	17130	14169	31086	37553	15713	25358	21111	39182	30743	33444	29029	15142	28711	45922	23054	28709	38120	34647	22410	49432	40417	31663	23777	36804	32052	40106	21645	19793	12125	31866	21078	40966	37353	36108	8470	13966	21458	7708	9187	22712	20744	27738	29468	13670	24758	24742	15997	12911	23774	16285	21804	8467
trihydroxypyrazine NIST	85	217	81	219	138	32	66	88	53	141	80	101	72	57	142	130	114	179	188	184	96	122	94	179	123	108	159	60	52	145	91	74	148	142	52	92	140	80	170	157	55	218	43	61	81	72	78	88	59	54	124	103	112	95	138	148	96	116	123	166	203	262	188	116	53	199	74	128	53	102	81	122	60	132	126	45	99	125	113	119	138	172	114	43	29	88	104	79	54	53	67	53	25	83	58	75	29	80	75	111	41	59	54	44	111	57	114	83	48	29	76	44	37	74	72	85	42	72	41	28	196	65	29	28	112	48	46	90	26	39	95	91	61	53	50	69	53	55	76	108	55	81	69	42	53	60	36	30	31	33	40	48	47	84	49	90	30	47	75	80	57	49	64	70	116	109	168	163	124	141	118	73	97	96	57	112	76	69	97	140	138
trans-4-hydroxyproline	1644	1297	423	257	288	164	79	842	1082	1000	1475	2955	1455	692	419	630	550	241	611	647	540	922	1236	978	1352	1338	1225	711	850	1212	713	1368	1391	1837	517	1050	1547	450	739	565	1131	297	927	345	1919	773	631	1585	1153	528	972	870	1016	330	1684	663	373	584	915	81	41	682	839	111	590	1183	811	659	994	495	545	1335	854	654	474	387	931	372	921	329	455	293	785	510	701	303	71	535	63	1258	783	1380	1806	2177	1271	508	250	493	418	549	637	682	528	1758	1028	994	818	878	799	753	1191	584	1389	1927	465	1237	891	793	735	1093	627	646	967	747	1098	592	449	1221	1015	1084	1187	831	1017	350	37	667	365	664	974	85	1093	656	1285	466	704	1016	863	749	1338	499	643	1667	1159	718	712	440	52	550	997	464	511	467	60	445	552	498	65	453	430	602	557	1046	596	593	587	346	653	623	36	435	603
tocopherol alpha	609	522	567	609	45	76	62	1861	1463	2781	3086	613	2970	4460	1862	3199	3403	4342	3912	3056	1547	1713	635	4723	1054	1144	725	814	1950	927	303	340	394	354	1881	1278	1287	845	1246	2092	3653	857	768	656	1953	4061	3498	3028	4441	2337	3255	1227	1393	999	979	1087	1548	2293	3575	4111	1921	1834	691	712	3799	824	789	3645	1125	1416	573	513	368	714	802	682	825	394	67	136	690	551	487	842	1294	41	48	52	103	1285	1140	2195	2336	639	3058	2311	1364	1896	3875	4029	2466	2119	738	861	2813	731	1112	616	1342	942	2901	1055	383	394	681	375	1094	921	579	343	3867	433	574	1095	333	776	1475	882	1338	594	707	736	885	1002	1309	485	766	652	873	2144	2185	839	766	953	1488	1687	1506	1807	970	1133	1210	932	1107	1776	2629	2968	727	590	613	312	2915	2847	866	4465	3971	4279	4958	5259	4226	5236	5000	6057	3596	4693	3885	3688	4381	4952	4970	4017	4073
threonine	21602	21730	18369	15927	25806	21787	15989	12992	17454	24218	24089	27366	12978	13235	12312	22057	17070	17745	10880	23217	17615	27477	23290	24189	21877	21437	21120	14903	19512	15302	19624	17230	14248	11359	7430	15091	11291	14501	17537	12484	18833	8270	16207	13471	12817	20477	15419	20846	14204	20987	17506	33745	29813	6894	18401	16171	18971	13945	18259	15376	21259	13468	17483	14211	21752	14563	23036	19162	29059	21918	18260	22360	21471	23787	20106	22085	13801	17374	17345	14996	21241	19793	30623	22471	21995	14273	30268	19858	22077	9375	17409	25300	20072	28012	12257	13832	15614	25377	19278	20036	22982	16785	25294	22547	27543	23098	16336	19306	16846	14363	20638	15506	17748	17756	15333	12606	6693	14745	14459	17861	15685	16098	14869	13445	11010	15138	15396	18758	13325	21915	13046	31230	27566	6812	15902	16394	17681	14256	19939	10878	15230	13248	22561	15352	18481	18694	17818	15097	24955	22358	16551	21732	17829	17372	19940	15308	14637	19695	19257	15193	17599	20054	31281	16025	17516	16684	16401	16971	15841	17747	16226	15463	13800	16478	15334	14327	16002	18400	17953	15403	15839
threonic acid	344	833	491	681	1461	1370	412	763	484	1341	1028	1281	730	635	144	200	1129	887	640	478	1811	257	351	721	1489	2403	478	986	2538	1163	1682	898	210	353	1575	1209	639	1181	566	1017	1483	164	715	1136	2708	1806	2354	1448	2077	401	1372	1593	1371	138	869	1489	2129	1370	1981	1436	1684	2970	1180	809	360	776	400	1583	447	1853	2983	215	1391	711	1809	1353	1037	1197	2011	1044	833	1928	178	523	1620	1151	2276	3191	1445	574	264	1353	860	2632	861	503	158	303	899	1925	1240	3083	300	545	791	2853	4635	986	2208	749	4189	2893	3419	1466	354	502	2419	2659	1307	1403	1244	824	958	2024	2822	2814	5606	2644	2997	496	2265	2811	1593	215	2822	2339	3837	1934	3384	1890	1942	5256	2603	1115	655	2897	624	2134	802	2889	4504	271	1319	920	2800	2289	1868	2991	3171	2149	1052	2968	268	1280	1316	1155	1383	1231	1209	1303	1335	1364	1007	1203	1077	1061	1135	1315	1326	1143	1212
threitol	223	196	332	300	422	247	248	538	208	282	231	265	155	471	141	242	292	205	256	324	444	185	342	542	393	236	305	301	339	316	424	437	308	275	112	418	503	272	211	217	230	207	320	192	2588	589	356	235	370	166	422	393	267	222	606	286	239	379	318	339	313	369	400	502	195	379	195	313	367	793	1216	406	329	376	440	240	168	350	246	271	121	252	184	202	150	247	467	300	378	400	276	351	139	268	125	414	109	242	161	219	339	310	171	424	519	275	185	180	272	201	367	422	260	459	165	313	187	470	216	190	326	270	303	139	1793	417	382	210	317	146	328	414	282	109	336	188	229	425	281	159	247	356	573	513	249	425	243	300	347	754	1127	221	285	321	347	268	174	382	411	229	103	243	39	258	303	241	309	345	252	320	312	326	223	248	258	219	260	279	324	284	242
taurine	416	788	1916	2992	3397	1522	1940	2285	1054	2023	2760	1290	4410	7140	182	489	487	445	1525	2152	1062	981	2779	1714	1595	994	2253	3936	3047	1085	1091	2071	1976	2124	410	1718	3793	5014	1260	843	3746	177	1105	2549	835	2282	574	1209	2737	1607	4785	1033	1325	376	1529	1106	2947	3529	1306	1168	973	1054	895	1527	1603	579	1993	1915	2103	1959	2093	970	1471	797	722	2197	1037	448	1471	1312	633	1601	797	1516	3861	4991	4963	3319	3681	3099	3385	4839	3273	4885	5995	6452	1471	2377	1929	3226	5011	4780	3202	3777	8485	2668	3158	1968	5597	4231	5424	4535	4818	4674	4042	3490	1649	3517	4666	3512	915	1749	1948	6143	3769	3333	4832	4152	5281	1785	4184	4022	2873	1980	1917	6447	5486	6622	3378	2326	4398	4228	3581	4500	3833	4847	3937	5055	2881	2755	3119	3425	2880	2260	2497	3095	5634	3460	3070	3397	1592	3681	3675	541	1128	1484	538	526	1358	850	1415	1254	1177	1584	1799	1676	1137	1793	586	2039	995
tagatose	966	663	457	446	501	114	164	957	561	503	552	422	330	183	173	756	376	329	297	256	213	393	391	384	406	630	550	505	304	580	227	308	327	420	95	547	803	250	443	221	345	390	271	622	1699	440	717	554	496	320	617	476	497	127	1035	249	653	325	397	277	754	261	267	865	247	871	349	529	555	413	389	555	443	475	608	466	714	325	384	163	247	442	731	866	820	183	422	126	188	736	586	657	463	615	350	211	222	596	506	271	277	252	355	380	409	412	371	503	506	473	239	484	194	531	139	398	134	422	221	424	219	536	338	377	1263	429	457	347	387	383	518	530	285	92	693	288	380	477	364	526	225	292	413	544	259	502	402	488	401	450	414	467	286	368	489	444	702	350	545	226	192	369	541	677	623	724	1419	727	686	742	681	675	557	763	589	585	635	1449	780	701	689
sucrose	39	137	63	72	113	72	72	558	404	151	174	36	111	34	86	348	119	213	434	97	61	122	194	149	66	114	33	55	176	118	393	104	61	122	162	126	84	53	76	348	272	92	325	134	8222	147	72	78	90	42	1166	122	117	110	130	150	64	94	319	92	68	41	34	207	48	325	139	305	30	104	744	438	46	164	133	327	127	96	114	78	108	108	134	385	47	55	70	86	85	339	311	192	55	74	126	50	58	188	144	153	114	95	133	63	139	39	357	190	103	45	98	1933	433	50	101	64	113	23	32	61	120	57	316	99	5260	276	60	54	471	377	1004	54	83	68	200	89	54	24	226	79	177	26	71	175	230	232	144	158	50	24	60	425	26	97	158	237	30	30	85	213	49	49	119	145	167	142	212	208	165	232	175	158	211	118	165	137	136	200	144	145	143
succinic acid	291	145	150	184	258	139	173	184	215	286	161	142	180	158	246	230	125	361	196	214	215	239	246	265	224	352	244	348	286	284	349	198	142	239	176	183	339	1017	228	301	278	246	173	337	346	167	154	243	494	216	255	221	284	208	260	233	223	286	210	312	224	407	219	165	168	220	335	315	188	245	192	179	225	242	430	330	273	327	239	278	153	199	102	171	220	243	347	328	285	105	119	297	240	281	199	224	166	269	182	260	224	211	205	270	372	247	296	258	404	229	448	312	363	277	146	490	185	303	498	316	188	325	249	311	410	382	324	248	382	202	276	338	225	70	378	359	219	333	345	315	298	492	359	150	260	201	344	325	192	408	331	260	442	315	516	184	350	324	397	506	120	285	172	336	384	309	386	409	339	421	343	232	263	375	279	263	300	408	380	241	284
stigmasterol	110	73	71	71	51	42	62	50	74	98	170	134	39	90	107	133	92	118	112	58	68	82	65	91	52	94	132	69	158	71	65	47	91	50	52	69	84	77	90	103	80	49	38	59	57	53	70	70	74	78	73	87	124	58	87	134	66	59	83	84	101	76	83	51	121	95	42	125	49	64	58	119	56	38	69	176	55	44	85	41	30	100	70	52	55	49	36	50	33	106	86	65	113	102	34	64	34	132	93	45	77	47	27	37	88	67	70	62	99	54	53	63	46	94	62	42	53	80	37	41	68	45	41	66	70	68	46	111	28	96	79	223	58	64	102	48	50	46	100	90	55	109	36	47	75	38	28	66	40	53	57	59	118	54	86	111	54	57	141	47	59	79	34	136	72	84	129	65	77	21	105	47	44	32	39	24	34	50	39	107	114
stearic acid	137599	107293	84483	101854	105010	68015	60475	103137	170987	155934	116626	99396	112996	66053	117958	117531	125061	174296	107454	107619	62143	54060	78824	94864	75249	68893	81674	72997	63331	102042	113600	80949	91284	72314	36472	65176	102102	56842	87051	109677	70124	75627	48253	104261	74103	82703	79027	101109	90210	68421	66178	54189	65518	56158	126064	110062	61751	71757	109926	89597	77343	49359	55673	42077	109960	111536	51984	109542	76073	82261	65139	72705	51928	74295	67321	86717	110666	93671	53351	35111	63707	58827	59273	73800	88900	98271	80432	45865	84785	72817	85690	114121	82854	75032	94165	172048	51550	72323	70714	115695	81718	69957	55146	50314	85444	57993	62269	58683	181455	54620	84116	65848	50579	66162	51351	77507	39022	61307	66725	85296	83020	60841	40865	69673	46507	64246	72718	61963	46351	78420	117421	69577	75561	44667	78091	56425	45127	59666	88505	133133	69229	44645	66566	52993	79429	58220	52633	78622	60406	55019	37404	57868	83239	90102	70723	109143	68840	61049	97130	46105	68847	92430	58164	99553	108156	100483	105328	101057	98877	94752	92877	111063	90513	112277	95826	80448	87599	100612	129070	111569	112948
sorbitol	1592	386	231	264	976	509	363	586	620	245	325	417	541	756	359	322	415	401	266	285	185	201	283	175	194	347	366	251	365	324	480	340	695	1594	1490	571	520	173	448	242	376	428	636	373	1630	622	561	571	390	483	1415	532	260	1093	494	253	410	453	336	334	414	279	593	740	371	432	232	563	615	556	211	445	565	517	607	749	308	143	229	386	769	425	310	65	404	454	1003	589	640	292	457	779	250	418	252	598	486	154	344	410	223	157	254	399	260	136	419	155	624	312	412	392	364	426	834	1632	1197	632	500	519	349	688	573	549	1148	245	162	316	245	318	730	279	439	1386	794	457	457	198	467	398	266	455	754	753	539	168	464	399	509	454	689	558	177	357	631	397	212	246	629	285	501	424	401	857	381	356	415	161	386	271	273	461	242	287	244	351	235	491	251	563	687
shikimic acid	118	358	147	297	5952	4832	3448	123	137	228	232	237	131	145	873	207	63	328	223	285	873	1331	191	281	3413	284	747	325	148	350	924	231	197	214	456	264	238	125	156	204	1278	4464	484	147	310	153	208	196	104	175	162	131	121	133	291	124	146	124	148	789	550	147	196	818	176	127	79	135	106	144	110	259	202	261	279	204	146	574	229	112	187	77	204	1110	1407	2712	5752	4519	4453	1058	1585	1298	654	1193	2338	1056	2338	2196	1450	3470	1452	1469	690	1702	1215	1884	1011	1502	1563	2024	662	1284	1156	814	1366	1180	1144	377	5666	1526	49	1663	370	800	477	547	1172	1402	990	488	1173	1330	1472	821	414	1418	1276	2341	1485	1769	592	918	1927	1681	3061	600	899	1376	943	1102	1218	1860	1564	1048	2344	486	187	1229	2474	1099	1206	1827	1305	266	1089	199	379	313	289	307	379	350	211	204	262	164	166	169	372	175	165
serine	19113	24110	11009	11464	20699	20302	16797	12752	12752	12211	15729	20225	10536	7647	12706	13644	13093	14890	14986	20711	25598	20451	16498	18776	15939	12654	19736	14992	15094	16807	16780	16271	15691	5043	11642	12857	14948	10853	19498	12265	23369	8657	14049	19329	44700	13841	15886	22579	15109	11913	16249	26460	22335	7270	12982	28946	19502	14266	15523	12094	13288	15246	9047	11886	19795	11575	18501	13382	23840	21693	22513	10761	16665	18739	13492	20337	14840	18342	23889	18547	23333	14402	21379	21318	28292	15614	27249	20966	30367	16722	16329	16144	15270	25638	14337	11725	19827	20518	17941	27920	30237	20663	23143	20589	31366	20578	13547	19614	24897	17212	17056	20830	16170	20241	20478	13396	10932	14711	26686	23290	18076	20084	14916	24090	13923	15715	16469	24059	22357	12903	13603	25487	19897	9302	14287	33588	23754	20730	18438	12591	26005	25807	17337	13855	24670	14645	23204	17185	23832	26736	22477	14074	15912	14667	16567	14731	23564	26701	28232	26476	20620	17457	24483	14804	15202	14273	13987	15010	13757	15842	13033	13371	11833	14902	13342	13065	13882	15359	16758	14851	12969
salicylic acid	137	95	63	505	206	9021	8297	43587	60	199	233	106	80	438	127	101	411	131	139	105	24069	107	24735	102	65	354	118	133	588	145	212	103	680	7994	75	120	110	21	1187	120	161	287	57	34	61065	4280	89	124	125	45	182	3022	16987	568	320	138	115	77	121	99	33749	178	2513	1303	76	71	617	4339	166	62	1068	111	119	477	78	238	163	309	74	15820	82	126	57	62	78	454	286	8417	9323	32743	125	189	275	109	55	635	30	121	288	120	72	19999	43	23667	80	58	344	45	120	48	565	66	87	76	519	7222	116	160	53	1298	164	382	95	42	40420	67	154	37	42	85	168	2678	12740	476	210	103	46	42	143	86	355	205	3247	1223	77	3438	443	3502	129	51	1036	76	73	315	82	284	69	84	94	13805	61	84	44	2724	2724	2376	2801	2844	2576	2789	2728	2885	2067	2518	2242	2230	2393	2770	2855	2403	2477
salicylaldehyde	261	299	106	171	239	94	104	141	74	175	75	273	151	60	82	117	100	32	88	161	108	131	155	99	184	119	164	83	146	174	427	200	180	138	34	148	152	79	34	73	77	89	68	146	126	145	125	212	80	85	70	90	112	145	394	216	91	120	133	126	88	77	81	84	154	389	83	85	380	87	280	416	163	324	279	62	245	420	258	50	58	121	240	144	191	142	111	117	73	96	65	161	42	219	67	1350	52	71	143	102	134	80	53	100	98	99	79	94	218	138	108	146	172	130	95	178	89	63	59	110	136	142	67	121	70	149	114	201	40	116	139	76	67	161	502	218	151	109	191	177	103	135	114	133	103	203	78	56	165	18	160	197	120	215	230	94	126	137	201	116	73	114	210	1134	1033	993	1131	1131	926	1194	925	1198	772	988	851	496	1101	1128	1241	925	780
saccharic acid	60	88	131	111	97	52	70	580	130	115	103	102	71	700	83	158	68	97	160	154	36	79	265	89	114	112	118	118	126	98	221	70	108	95	80	159	196	52	59	78	80	72	76	89	1057	92	102	110	128	146	88	84	38	59	136	167	94	101	241	126	122	122	164	149	114	137	101	79	70	51	137	74	84	128	131	92	119	70	140	75	40	122	94	82	74	84	96	34	35	210	59	104	59	36	35	402	57	144	108	41	90	41	23	192	86	97	104	50	81	80	74	43	168	74	63	101	122	90	48	86	124	58	62	72	618	59	111	51	46	67	117	124	61	53	104	162	70	91	262	81	49	38	259	113	62	61	46	54	71	77	67	60	72	69	94	104	69	54	159	60	49	84	90	107	138	130	157	109	153	174	171	122	106	85	125	118	122	99	107	116	113
ribitol	30	365	352	327	830	836	538	50	170	311	165	414	180	159	79	208	157	168	125	126	49	130	851	87	481	190	964	783	1131	851	1007	842	324	117	298	1429	865	204	452	93	184	438	499	273	5108	1107	531	552	590	314	696	497	344	150	563	348	302	369	506	324	397	289	80	418	204	145	44	40	232	247	354	174	142	186	206	174	187	390	343	20	75	232	335	109	263	857	809	794	666	203	126	219	151	343	120	345	151	265	281	149	138	139	86	847	118	624	890	562	728	588	165	946	1041	855	105	70	291	1502	155	490	113	171	19	281	3086	283	711	284	109	135	680	323	143	109	381	372	287	142	403	338	292	244	129	454	207	52	18	233	166	301	344	129	139	153	262	160	247	344	363	101	129	161	100	314	301	430	140	112	628	697	121	166	114	135	159	332	393	190	379	157	193
quinic acid	818	1067	659	689	827	995	392	541	288	150	309	95	123	391	85	524	221	146	1548	171	93	298	1665	575	182	222	2005	490	348	393	176	924	258	311	647	1745	586	1115	1548	647	105	251	99	882	186	324	231	636	219	194	212	586	297	913	1766	690	690	1308	862	537	175	450	257	599	157	248	428	232	456	381	558	283	1410	403	2750	2496	284	327	1022	101	608	1810	1098	810	884	920	795	964	498	441	398	107	290	69	136	377	74	418	259	139	137	400	137	1548	686	212	437	1745	1452	457	263	174	60	997	233	158	600	1302	1333	1497	154	70	147	840	81	289	135	529	104	155	210	717	224	809	1471	379	633	1078	947	302	115	688	245	477	101	350	176	227	349	517	710	180	1218	354	2664	1567	261	261	1290	102	435	1877	1173	616	533	583	748	534	556	702	739	724	452	532	542	474	567	451	634	588	570
pyruvic acid	3543	4334	2875	2658	0	0	0	4885	6615	3253	3401	3483	2721	4403	2906	2654	5584	6073	2675	3773	4340	5754	4034	5772	2637	3924	3018	5739	2513	4691	4534	3890	3617	4144	3660	3003	7643	7103	4240	5659	974	3892	4456	5588	2125	3238	3509	3062	4700	6431	4920	5008	5604	3012	4433	4599	4831	2893	2728	2573	3521	2846	657	6054	4097	6086	6287	7560	4795	4509	3862	3601	3960	3944	4630	4784	6220	4304	3407	6217	4354	1731	3835	2270	1978	0	0	0	0	1144	5026	999	602	1532	778	2033	864	527	2575	983	925	1040	1619	1595	671	1581	991	839	1657	4861	1443	1065	1476	2900	1855	1423	1046	1529	1537	1908	3526	1689	2070	1821	906	1885	831	863	1285	5571	1780	728	838	1747	767	1526	2386	1600	906	1364	1917	1131	1796	3102	2928	1006	1637	2362	1649	1049	2584	1786	2287	1675	1789	1208	315	1097	1898	1213	1707	2411	2526	2938	3509	2919	1974	3357	2866	2598	2660	3739	2299	2608	2225	2133	2516	3193	2853	2564	2647
pyrophosphate	680	411	1805	2340	5481	1673	4488	976	613	985	1279	664	1779	686	1122	761	1261	2038	2283	2370	1159	966	2269	2731	796	1150	1871	2613	1768	823	961	1677	2383	2770	503	1509	8503	5624	2410	1943	821	737	415	1826	1766	1308	1543	2300	4085	1073	3550	700	2578	685	3114	1353	6103	3716	1373	1141	587	2870	1438	619	4285	699	1164	2164	2168	1321	948	317	2358	671	1429	466	3463	601	718	1831	108	2238	2081	503	789	630	1699	1236	1452	815	766	937	1582	1008	1241	70	29	8	675	540	698	777	586	520	2552	413	604	593	394	939	1167	833	940	933	521	1186	122	390	321	352	985	104	603	507	1235	775	1153	1591	467	514	733	140	562	634	568	922	799	874	1205	1425	899	875	1123	481	251	888	237	401	316	354	761	55	275	1102	185	343	619	528	893	829	309	841	384	1570	1227	1117	1420	1253	1338	1378	819	1082	709	635	559	833	728	1054	417	745	1015
pseudo uridine	726	1121	1297	1343	1567	852	797	3339	1570	1624	1456	1125	1117	907	994	1149	1231	1167	1452	1278	1599	1255	2680	1163	1676	996	1165	1585	1661	1246	949	771	769	1158	824	1840	1764	1059	1015	993	1438	938	1554	972	9697	1464	1542	999	1656	1155	1753	789	1079	718	1544	1629	1077	1498	1499	1134	1586	804	1092	1989	1426	2095	1436	1155	931	1161	1313	1173	1114	1449	1545	1314	828	1080	1081	978	729	1155	850	458	927	1313	1003	636	938	2298	1167	1888	1226	885	1350	927	1099	1006	1297	1102	1089	1099	1086	1960	1102	1098	903	949	874	1151	1253	1190	736	882	550	1138	535	1371	979	792	1255	874	1221	597	5187	1435	1187	680	1156	938	1320	659	565	566	1079	1154	993	998	1068	567	1266	1031	857	1230	1321	1525	1085	1002	706	934	982	897	779	1086	949	837	624	654	734	682	558	894	548	1379	1303	1372	1480	1434	1276	1486	1403	1506	1203	1414	1160	1148	1245	1395	1559	1398	1342
proline	50511	23098	34046	24637	17338	36901	11879	75119	98488	48250	98636	85306	40636	48836	14751	39379	24971	6706	5230	34102	46588	32646	99524	19999	94207	69326	72127	46274	65986	37840	81063	62450	54918	68024	23320	32293	23453	17643	62747	3515	51785	3230	94794	46445	68305	76724	23959	89988	51847	64005	59081	64115	34198	19456	37091	66761	48748	49820	51680	32689	13168	28235	14967	37325	53510	27499	63434	56619	76455	56507	53487	72579	65269	44088	27716	62372	28752	30962	17922	31817	65523	40725	68220	78018	45371	47988	52090	68770	60302	68779	108539	58133	72824	110467	28973	49742	49415	76775	49065	34985	50264	80585	54791	107599	62855	91863	59056	76968	49825	57756	91871	47679	103887	99980	61811	121524	34001	50727	43434	67942	22053	90955	82526	60303	62300	72584	64509	86463	50712	66411	31585	85927	61115	40719	61647	84591	68174	63965	85098	56705	81839	96592	68327	71382	24928	69334	46209	33969	51135	73690	55861	47348	65230	50720	47975	85065	68062	59142	60525	75270	78637	77237	102159	12955	38724	50172	16941	28952	40817	44859	55289	54911	15817	40772	58751	31377	45142	54415	31505	37863	18996
pipecolic acid	103	162	171	272	178	84	126	787	307	306	867	1469	183	482	141	298	361	197	244	971	235	248	157	173	434	352	300	347	587	253	100	463	341	1151	101	111	270	58	199	194	383	57	300	170	207	423	70	793	159	269	160	387	128	182	307	336	743	279	206	245	139	1042	131	198	151	262	131	246	245	1161	346	266	227	159	126	687	130	151	232	163	151	262	117	336	686	148	1022	129	634	1429	548	569	1647	5433	293	1191	301	623	777	455	1692	417	476	488	581	1039	645	1209	675	939	1787	1008	567	1760	1003	4400	291	401	527	580	218	609	490	415	337	551	533	2126	367	864	452	1462	848	485	554	386	1868	482	811	886	643	4704	653	591	336	647	326	771	809	3528	615	484	817	525	475	2222	254	450	337	602	593	729	341	53	198	340	134	164	207	137	312	302	172	163	214	295	229	255	88	383	170
phosphoethanolamine	156	224	252	169	388	188	518	210	131	218	192	303	199	147	110	238	116	273	275	220	251	228	383	219	198	154	327	172	304	434	179	200	274	268	290	270	587	438	253	252	126	126	86	286	219	273	174	553	303	164	359	209	472	212	440	432	527	549	187	288	848	686	385	410	286	165	149	233	367	114	181	164	346	207	378	255	319	119	346	189	234	290	203	242	205	137	211	158	69	109	127	151	229	228	100	117	131	166	123	154	104	154	200	182	240	205	189	182	122	110	159	178	81	187	257	115	111	283	95	150	213	209	124	104	332	366	201	278	134	169	233	225	222	139	183	123	199	186	203	121	148	317	310	231	98	210	296	270	164	235	70	170	176	313	348	142	100	205	205	155	194	450	59	221	158	69	127	128	150	131	188	102	117	120	57	240	117	155	149	262	241
phenylethylamine	341	415	217	304	450	464	139	636	250	519	595	610	352	175	162	278	205	296	165	163	320	252	339	220	355	442	440	348	420	285	91	38	570	749	362	373	2052	166	517	282	289	56	313	201	315	587	289	339	404	161	644	610	188	245	534	327	492	366	230	542	273	185	130	732	386	551	232	139	266	345	393	210	240	296	651	442	237	107	71	112	309	237	296	438	655	776	308	551	229	508	314	285	655	702	413	133	320	203	179	585	352	335	282	343	425	810	424	754	356	626	546	404	415	186	818	775	383	458	423	731	187	182	308	269	295	677	720	565	418	290	484	759	527	230	342	311	399	509	364	667	234	391	233	739	397	432	321	75	349	319	581	233	273	334	592	600	361	85	148	103	348	467	543	206	242	243	267	151	157	182	222	170	164	403	206	216	162	156	139	240	238
phenylalanine	15299	13174	14050	10344	12952	11194	7599	9984	7197	8683	16020	11277	8575	10543	11124	12108	9361	8391	6423	10483	10185	11053	8968	10056	12401	13902	12860	13103	14015	9943	11470	10177	10451	7131	6764	10442	16749	10697	11162	7053	11756	6724	8756	8101	16445	14654	9157	9547	12023	8483	14675	11445	17633	4940	14045	9099	12811	11120	8304	10207	11760	8788	7902	8866	11651	10483	20053	12517	17035	13388	11778	15209	17900	13906	13266	9528	8649	8752	8521	12149	20330	13211	13874	14373	12946	13746	15457	13944	13688	9633	6903	9187	13956	12797	9748	9727	12729	13229	11657	12622	16399	11954	11571	11671	13444	13843	14226	11064	15230	11394	14951	11065	12245	13031	11819	12782	6339	10903	29395	14833	9062	10934	9045	9951	13843	10036	12206	9278	14235	8673	11780	10943	14420	5622	12870	10268	14196	12418	9593	9167	21327	15226	15256	9879	15883	14558	21156	14513	17275	15682	12233	16918	16492	11698	15022	7987	12837	12634	12184	15101	18028	14720	14834	10840	10353	9968	10643	11204	10103	11376	10905	11481	8433	11224	9732	8947	9845	11820	12548	9704	9658
pelargonic acid	8016	9552	6529	7730	10517	7266	7372	2009	2094	9258	1891	4371	1950	2056	1575	8109	2342	8189	2931	2666	1764	2459	2844	2684	6846	7635	9973	8096	7782	5941	9118	8332	4376	10977	4771	7909	9443	4430	7409	2335	2970	6081	5835	5098	7265	7516	5218	8892	7168	7102	7124	4371	8249	5466	8428	8349	10005	6793	7429	7147	7877	5801	4822	6649	8047	5311	3668	10911	5199	5577	5857	9398	8326	10235	11656	8891	6770	9483	7492	4881	5006	5449	6088	5754	6969	5999	10114	8175	9564	2082	6081	3411	2398	4464	2261	7307	2050	3152	2897	9617	2589	1727	1577	6289	8771	5678	5813	6426	8695	8263	8626	8348	9060	7834	3063	8133	4877	7606	7414	5705	1981	9988	3827	4407	4388	6657	10012	9088	4735	7087	8325	9011	5989	4705	6144	5802	4458	5839	8723	10381	10199	8828	8858	5722	10963	6089	6430	8624	7676	4534	4672	6010	8791	7403	7328	7889	6486	6412	11900	9683	5377	10774	5197	6047	5654	5306	6343	6423	6063	5602	5300	5800	6011	6721	6056	4540	5006	5181	7650	6079	6416
paracetamol	825	61	140	823	178	65	12354	9283	31	151	69	81	83	30	53	126	5731	146	324	86	46	98	1814	48	102	387	101	142	76	67	493	667	7056	2604	24	36	618	46	71	56	80	62	56	143	100	60	54	122	114	78	4318	86	68	57	112	51	2229	161	704	56	76	41	82	68	1465	104	76	113	41	79	48	104	49	48	141	79	68	60	143	31	79	41	52	1223	65	885	148	66	16716	6930	79	96	48	83	62	36	56	97	8644	219	60	53	51	1794	85	88	388	26	134	213	86	53	749	660	8455	3596	38	120	85	66	70	45	74	30	68	95	99	75	58	43	3524	68	115	65	66	64	2786	195	1109	113	371	63	65	41	1751	97	90	113	47	75	71	51	59	60	45	125	19	79	60	50	55	67	48	381	461	517	396	424	507	489	631	539	323	437	532	649	510	580	406	581	488
parabanic acid NIST	504	923	1211	980	352	1460	1209	260	158	325	222	403	223	225	587	557	540	955	1336	884	928	988	373	813	228	308	316	398	536	449	740	589	339	740	331	582	835	861	849	1353	298	1731	37	416	386	183	741	252	410	317	341	426	1272	351	954	807	468	520	590	800	1409	1385	1887	1028	278	1157	426	444	189	552	555	382	559	889	1310	694	967	1055	882	891	599	940	1073	266	292	317	730	408	575	299	233	378	330	183	222	381	124	360	385	282	226	307	151	201	310	190	167	202	249	397	124	193	266	230	216	286	145	266	133	215	782	300	151	112	341	191	394	343	196	272	249	194	117	175	56	240	244	328	109	138	191	218	311	287	227	283	115	128	112	130	136	165	219	228	421	183	94	262	378	297	216	285	71	833	539	300	926	569	428	465	186	146	603	208	140	508	391	185	349	640	777
palmitoleic acid	556	1972	877	1229	3986	982	1366	1051	1154	1254	2554	1361	3361	1735	2896	906	4827	4870	2657	900	1749	1351	1856	5880	639	2119	1642	16611	2037	4855	641	1209	472	15502	401	5766	937	2946	2491	1671	2131	1327	398	2618	1123	1843	1399	5097	4981	5787	1511	274	348	493	877	8114	2328	1906	4453	1734	2278	1662	2816	1131	4073	5413	1560	3932	2169	2104	608	1081	704	4015	271	3135	1734	9974	1740	2484	1105	802	275	255	1511	1196	3720	673	1041	611	1048	1110	2141	1425	3314	1533	2483	751	4739	4171	737	1508	954	1765	3813	574	1938	1233	2801	13469	2616	4568	529	1326	418	15627	221	5210	4436	2423	1924	1220	254	2412	835	4984	1237	3171	3576	3366	1062	138	425	467	869	5010	1639	1106	3961	1854	1920	1121	2821	1288	3400	1263	1112	1666	1339	1599	516	804	416	3507	352	3011	1326	10873	2606	1977	1168	793	213	2743	2499	2481	2915	2648	2691	2532	2604	3473	2303	2805	2492	2196	2406	2718	3170	2623	2544
palmitic acid	16277	17986	11356	13535	19462	9012	8635	16490	23806	22133	22559	13248	20309	13445	20148	18046	23754	31909	18251	16976	15372	11261	12005	21792	9088	10778	11335	18736	9313	17198	15789	11989	11308	15699	5365	12951	12396	13634	15369	18128	13016	12695	6056	16696	12076	15987	19621	20804	23122	21307	13311	8499	11345	9837	18683	24574	12055	16041	25965	16019	18265	10702	12606	9772	23813	23138	11797	29791	17733	15397	11572	15104	10134	17763	12915	18816	20029	23599	14747	11372	11829	11303	7198	7903	14279	13307	15567	5663	9604	12612	13714	16798	17362	9449	19291	27855	10400	12812	16002	24331	13785	15526	10097	8002	17515	7656	9639	8476	23080	15425	11852	13126	7156	9615	7145	16243	5112	11107	18263	13706	14765	9977	4804	12316	5258	15265	12579	9226	11106	12318	12850	7648	7942	6210	11254	9662	6051	7983	13655	16137	9125	5696	9083	7797	13507	7971	7358	14239	8800	7161	4760	7776	9909	14393	8918	17952	11624	18784	18585	9694	9031	11248	6062	18791	19278	18736	20253	20002	18862	19407	17965	20767	17181	20852	18478	16160	17505	19919	23085	19668	20086
p-cresol	563	416	978	680	188	1620	210	3276	668	846	477	375	206	282	1004	921	915	482	783	744	359	675	2540	1486	887	937	999	810	740	462	1682	1333	815	1088	153	732	606	662	945	797	1961	1367	719	383	3483	925	735	851	887	1110	2077	1026	649	913	1424	830	547	1695	1496	379	67	397	903	62	515	912	1041	497	402	336	414	944	389	833	1274	3803	686	1501	996	1196	332	740	306	690	641	163	216	4332	173	6780	442	1100	657	594	536	767	1176	1852	1042	628	967	467	1014	6791	2069	1327	1008	1328	681	1762	1314	339	5124	1981	793	1329	179	1993	1694	3528	1033	3150	919	87	5613	857	1308	600	1336	2340	6721	2592	685	2016	79	969	880	5512	3923	2864	201	714	3091	462	816	1619	2508	637	551	370	159	1419	681	840	1777	9551	668	1602	848	1947	500	2090	68	776	976	574	641	934	341	644	576	653	619	608	311	452	572	644	49	440	528
oxoproline	40661	46237	46470	35725	61125	50704	59010	74188	49431	48146	58367	37005	47669	44174	40267	46315	44091	54123	42418	40999	37516	43642	61394	51581	39337	22235	39509	37691	42341	32513	42885	32379	38584	39679	20838	36631	46213	53193	51264	41413	46671	22968	33829	43971	59500	35810	37416	44278	62964	38603	51764	42822	46040	15833	60787	40692	50143	46539	41197	35843	43015	50667	48862	38414	57383	42924	59533	52854	50930	47414	42805	36486	47549	52276	48506	51894	51218	51106	47244	58646	46145	51070	53305	51470	56921	48354	84186	64722	91299	69967	48042	61253	53309	53939	52825	44170	46581	57540	51363	56071	49482	47234	49769	62991	62251	48876	36145	43311	53952	35904	53969	46427	53727	44406	41813	47597	24811	48501	40812	61575	33909	55363	37851	50856	45613	42459	52389	60903	53353	42782	37436	53143	41339	22206	58251	51522	52565	52346	51745	38810	44966	70543	71727	45645	56300	58870	52527	50827	46810	59040	49990	48548	48875	48871	60948	38774	60627	58392	65461	67855	45064	59316	64802	53631	56491	56657	58516	58135	52124	58320	49652	61420	51560	59918	56551	50767	55980	62111	59827	49646	52316
oxalic acid	116819	219241	379788	258203	320179	363969	445315	70707	27432	83651	52852	88697	70605	62312	277279	196770	129918	356399	427312	211268	253323	250992	93455	215418	42747	69906	106888	61783	86294	140751	182536	125915	135294	250220	106347	143783	203553	306446	268222	512648	7927	697583	29150	118496	65966	32971	258718	86976	150026	85027	106099	172149	326519	136397	247816	206822	165744	154323	178326	232494	457904	420901	548333	257336	76397	421205	190941	186370	111449	127633	145199	157841	143433	308697	415713	206969	280172	329678	234907	277843	220975	302194	302361	5303	10970	6489	3643	9775	8056	2918	5478	3514	9946	13415	3886	13330	11950	7761	882	9746	5492	9221	1798	4114	3404	11745	15675	9152	5133	10500	13307	8578	19491	8539	9566	3829	10500	13091	7354	6128	237492	7228	8026	11503	12367	13586	11261	8438	8395	3300	22974	14316	8257	17165	15079	9796	11170	11779	15629	13154	13598	15940	11678	9987	4354	11685	3340	13163	6449	12678	13494	3901	8978	7239	15462	11600	10205	8233	19282	10319	9753	18730	4122	284988	208137	117358	298786	237204	152207	146801	82441	53636	264423	105353	28868	196004	124037	76466	169821	206229	314128
ornithine	18706	22306	23778	11905	23929	21242	14039	12400	9322	13115	26688	44524	21746	13847	19595	11140	10419	15233	12116	16366	16886	29031	39879	19044	24781	34400	22528	15662	38788	21818	18596	11403	26956	17211	10586	17030	22848	17495	19823	13466	32813	13464	10971	20389	17514	18559	13338	18198	30635	11490	17964	42037	28866	9043	15557	33867	22548	15776	21455	14599	10769	26043	13966	12304	17085	13999	41474	18500	24586	19943	25146	32026	20959	30026	24068	17467	17448	19563	21800	26459	30396	15321	19512	24426	28533	18601	27163	26170	27135	13569	13338	15738	27193	46394	25715	15313	22522	22520	16425	26022	26925	23769	30676	32463	38583	31722	32529	23973	33042	17287	41727	19822	22168	18240	30528	21266	10971	25439	16218	27544	19475	31954	18154	22211	20109	21681	22147	22336	39446	17215	17186	40223	32916	12361	16634	36435	30168	24291	32977	16406	27562	37271	29686	23545	21029	22873	43622	23999	23202	28315	29707	42203	28591	28105	31373	14350	27061	32833	29977	37521	29438	28178	29651	12788	13675	15464	13775	13692	15783	15673	18997	16579	10792	15796	12893	14668	15816	19146	16164	17040	12674
oleic acid	1386	5580	1639	2069	6525	1422	1962	1344	1506	1586	4156	2651	7601	2316	3584	1576	3436	7981	3754	1875	4327	2580	2528	7384	1946	2753	2002	11706	2241	4572	1135	1305	1389	5419	806	4154	2238	5551	6714	4378	3692	2566	673	4785	522	3243	6314	5676	7706	6413	3294	500	53	1191	2288	9117	2128	4630	7959	2301	4743	1712	1838	2601	7444	10222	2602	7901	3910	2426	756	1628	758	4224	865	5176	5696	6718	2812	2746	3033	876	516	611	5020	2392	5576	941	979	1150	1324	1531	3304	2425	7500	1874	2970	1227	2862	6686	1768	4369	1778	2340	4574	2013	2520	1942	3595	9459	2788	4732	671	1583	1500	5810	451	3326	7634	5176	4136	1903	586	5264	225	7438	3734	2808	5021	2596	1512	369	532	1127	1873	4575	1340	1949	3853	1882	2136	792	1620	2186	4340	1603	1516	3368	2107	1333	445	1203	688	3843	531	6420	4422	7736	5609	2523	3581	979	390	4655	4348	4416	5375	4411	4820	5144	5219	5695	4041	5121	4400	4162	4356	5475	5454	4559	4560
octadecanol	275	240	151	196	160	139	60	156	105	111	123	207	105	83	101	148	124	166	121	105	54	80	131	99	117	196	283	156	149	225	179	250	133	83	90	90	167	123	141	201	74	151	73	191	124	151	75	73	72	133	71	79	216	185	513	266	363	147	204	57	96	93	163	49	161	353	83	116	182	166	195	149	236	281	251	184	280	257	162	110	126	223	195	173	206	152	73	59	60	269	93	191	80	208	93	204	101	117	176	85	117	93	80	141	102	162	129	155	207	84	101	129	108	137	139	111	141	157	81	174	106	131	94	117	154	116	84	124	91	158	318	118	146	129	277	179	170	165	220	363	139	167	115	119	164	187	170	88	98	95	138	162	207	180	213	265	123	106	277	99	125	193	231	148	163	280	98	127	97	109	120	170	83	134	181	85	205	153	100	104	55
nicotinic acid	403	653	1293	631	791	1147	1206	217	246	372	207	320	268	232	667	466	429	898	1123	553	749	758	449	832	151	234	467	236	466	470	735	456	627	887	298	458	705	1015	929	1383	98	1729	51	333	136	187	722	257	528	316	388	375	1164	451	660	500	597	589	590	245	1341	984	1464	718	162	1180	523	435	403	560	578	777	528	1268	1668	768	798	1429	860	1175	828	1218	791	54	64	152	162	286	162	85	167	91	144	189	117	114	45	82	69	99	109	43	54	39	131	125	84	106	37	105	66	83	81	114	87	108	45	70	79	73	710	59	42	32	155	86	213	144	72	59	80	95	60	82	69	162	151	112	113	169	72	162	235	77	62	87	20	95	54	55	46	36	92	79	111	80	59	91	107	74	48	104	78	862	613	293	782	550	343	429	258	123	444	294	154	484	293	251	466	654	922
naproxen	739	179	69	45370	20034	79	48	73	123	113	156	153	102	80	66	64	87	73	40	102	39	123	59	57	77	187	88608	75	128	102	213	50	119	92	49	87122	117	63	151	64	108	101	47	111	99	136	37316	78	99	49751	53011	122	173	112	110	173	78	115	134	2836	2964	77	3913	1683	40	94	2441	27782	369	86	193	56186	98	120	99	108	91	497	130	50	80	69	61	534	132	52884	19588	64	87	39	112	174	88	184	103	194	64	79	114	164	76	31	64	125	146	155	84	68970	106	84	137	104	65	46	118	57	39	81240	59	106	100	68	47	1955	141	95	35075	104	77	44060	41175	53	121	53	1876	160	108	120	149	2924	126	117	5337	114	130	189	1836	21475	232	60	138	47177	125	100	216	129	1952	107	161	52	53	74	1026	4699	4309	4289	4960	4779	4545	5005	4924	5321	3529	4486	3958	3780	4086	4610	5248	4449	4200
N-methylalanine	7170	8073	7008	8394	8989	9161	7296	5223	3262	2787	14460	7023	14856	8476	3703	3329	3615	4349	6558	8311	8104	15771	4023	7536	14034	8448	10419	11362	8184	6622	7525	8909	9276	6902	3662	9327	8003	7290	9355	5009	8096	3911	8878	6328	2396	9816	7104	25096	9197	4599	8229	5751	12499	7160	7464	8874	10936	10769	9605	24206	6827	3980	5428	5411	15838	7899	11218	4779	14443	9600	4169	11437	5980	14529	3683	3987	5913	11416	13107	5728	9740	8234	6895	7497	7178	4975	9652	7095	11682	4036	3277	2582	10497	7224	11736	7428	4926	3423	4010	4879	4509	7573	12709	3526	8452	14497	6826	9450	8235	10358	8621	6579	7874	9714	8896	6760	3349	9034	9016	7113	7416	6313	7768	6130	3300	8499	8553	21010	7868	4067	6824	5401	11106	7132	5775	9634	10624	9901	10668	7401	6631	4085	6430	5425	10025	8638	6953	2773	10030	9622	3615	8070	5141	10885	3467	2854	5969	12144	16237	5568	7475	8186	6596	5916	7705	7631	6627	7007	6936	7476	7398	6732	5262	6473	6562	6363	6698	6774	5714	7580	6694
N-acetylmannosamine	129	184	151	148	174	101	69	113	120	178	143	188	62	181	138	63	173	123	113	102	130	195	119	65	188	180	121	187	144	90	125	54	178	116	282	183	334	36	36	108	156	48	169	153	200	210	141	54	133	176	163	107	152	272	250	107	150	122	152	143	141	138	180	175	171	156	115	187	167	170	240	162	175	536	165	226	97	125	148	106	165	180	122	104	141	162	209	131	84	152	202	165	81	182	138	133	154	117	111	148	122	64	10	41	99	249	154	169	126	145	197	136	55	130	56	95	275	186	58	90	102	116	196	146	292	182	207	35	98	135	153	81	103	249	176	107	152	95	120	159	106	116	274	170	151	131	88	181	149	143	170	108	162	359	180	204	25	80	80	99	56	152	150	119	124	98	91	125	125	187	156	167	97	179	128	71	95	192	52	131	65
N-acetylglycine NIST	165	206	277	268	699	664	632	230	232	261	184	206	253	83	100	55	125	47	297	168	78	93	247	125	97	140	112	445	336	177	97	127	364	299	128	296	126	56	123	80	107	85	106	265	171	257	136	238	205	79	243	112	166	96	398	548	154	161	100	269	111	98	284	186	372	222	60	123	102	81	250	111	103	361	264	197	116	123	268	117	90	102	111	162	73	538	811	492	869	128	117	222	166	203	228	101	121	98	156	135	104	45	77	107	191	82	49	118	118	187	178	313	93	162	224	158	112	105	69	117	296	88	72	87	193	278	304	166	132	92	54	159	61	38	157	209	226	163	158	238	142	166	334	96	305	117	42	98	36	91	183	65	129	134	167	66	52	383	203	97	76	196	130	152	142	142	175	165	104	130	142	78	148	93	86	175	246	177	127	208	159
N-acetylglutamate	352	241	372	180	503	302	252	666	294	315	494	195	397	418	483	569	464	679	306	253	283	280	482	463	370	133	294	387	316	154	208	180	304	175	105	441	403	206	433	344	363	227	305	330	502	257	317	191	480	256	427	258	354	104	455	313	354	502	368	153	62	384	476	58	580	494	551	418	380	432	273	251	433	451	566	365	600	304	213	392	260	512	578	455	347	343	280	278	461	439	394	504	363	291	533	309	602	602	395	540	331	245	327	554	377	523	357	323	487	336	393	313	389	265	304	254	113	348	253	439	233	168	279	20	318	138	385	317	335	271	289	294	203	84	30	310	299	424	325	121	219	511	576	292	473	375	396	351	366	333	329	430	268	323	567	247	28	277	249	227	209	333	76	396	357	402	80	513	314	489	225	442	336	516	309	194	385	342	27	229	299
myristic acid	1460	1798	1214	1032	1696	25	832	737	947	1099	1444	889	1128	796	900	1404	1127	1630	1122	704	1426	632	1235	2211	792	892	887	2978	1200	1660	1607	1197	841	1587	465	1261	1109	1042	1236	1092	855	1458	683	1453	592	1206	1384	1308	1559	1463	525	498	554	678	1518	1650	975	1416	1745	668	1095	730	781	681	1126	2495	762	1897	914	909	583	359	665	1434	926	1649	1693	2671	1433	850	580	611	658	661	1255	965	1380	661	888	652	1317	791	1277	912	1062	1929	486	1068	821	1424	587	1402	708	1003	2220	660	931	745	1876	2513	1221	1900	917	775	581	1980	422	1474	1196	956	1273	992	471	1062	460	1592	1067	901	1032	1050	928	817	506	510	1162	961	898	675	624	1227	788	715	952	898	1168	1248	959	1426	820	657	467	725	1043	1189	411	1701	1231	1747	1809	975	629	1019	552	727	1077	1060	1156	1193	1045	1068	1281	1541	984	1182	1073	1084	1014	1069	39	1118	1117
methylhexadecanoic acid	2113	2127	1356	1580	2088	1216	1091	1556	2095	1934	1939	1774	1801	1117	1438	1506	1612	2527	1685	1437	1346	956	1405	1515	1381	1255	1499	1475	1213	1815	2363	1393	1556	1345	947	1252	1747	1296	1775	2107	1525	1553	1037	1741	1058	1433	1643	1866	1764	1409	1516	756	968	998	2563	1955	1166	1569	1872	1391	1583	964	828	796	1804	2339	1017	2070	1333	1173	1226	994	842	1206	828	1544	2316	1890	1051	809	984	828	1159	1361	1998	1819	1765	986	1469	1213	1411	1549	1555	1503	1585	4540	903	1259	1124	2096	1270	1500	949	1228	1436	1801	1246	1235	2990	1487	1734	1579	1215	1610	1210	1543	1253	1354	1924	1712	1468	1243	1503	1463	849	1482	1525	1375	1827	1757	2098	1449	1238	1195	1766	1345	1078	1434	1756	2303	1281	1448	1248	1029	1657	1463	1073	1668	1269	1194	1003	1193	1499	1756	1362	2416	1564	1723	2148	1041	1304	1712	1270	1911	2021	1995	1965	1842	1725	1859	1912	2093	1702	2044	1805	1516	1704	1878	2328	2080	1998
methionine sulfoxide	1502	883	735	412	347	440	147	615	543	432	434	619	343	1018	1539	1226	683	1017	742	923	556	591	690	651	634	770	818	457	529	480	580	359	829	475	228	669	1173	607	1138	899	661	490	407	275	607	391	641	348	1198	541	697	546	2129	211	1674	579	1111	408	798	1002	606	718	560	798	1352	808	1200	1237	661	804	882	830	1155	1056	1387	742	1265	847	428	517	837	652	1777	1438	1834	231	300	662	314	813	659	902	535	969	476	949	1123	1710	464	1056	1386	573	514	765	488	586	1167	568	1545	404	724	494	715	570	430	376	313	428	442	1300	608	277	492	1547	386	339	999	484	854	534	461	801	764	151	982	833	263	631	753	1126	653	521	495	591	985	267	2012	1243	1361	1167	977	857	1303	483	1170	424	1786	252	496	517	556	860	437	1020	892	902	866	1152	803	964	886	1237	837	1044	717	533	326	1047	1076	993	987
methionine	2853	2839	3338	2339	2626	3279	1782	3613	1509	2945	2921	2861	1565	1413	1510	2404	1908	1160	1400	2211	2061	3102	1911	1932	3507	3486	2752	2331	2070	1882	2702	2961	2020	1404	973	1381	1178	1048	2674	1169	2098	1119	2262	1613	1864	2375	1607	2797	1528	2514	2100	2600	4600	787	2024	1886	3111	2432	2016	2135	1796	1772	1707	1777	2552	1965	2963	1488	3738	3529	2108	2780	3016	2541	1782	2312	1509	1807	2108	2227	4429	2227	3528	3302	2592	1687	3363	2376	2620	2441	1501	2538	2075	3350	1133	1403	2246	2764	2205	1689	1945	2233	2792	1622	2292	3494	2558	2588	2117	2202	2215	1731	2414	3137	2218	1599	847	1336	1868	2872	1932	1867	2031	1750	1374	2048	1969	2505	1886	2134	1476	2422	4616	792	1779	1906	3277	2555	2102	1740	2621	1724	2209	1653	1603	1967	2639	1002	2960	3898	1845	2659	2700	1766	1659	1709	2038	2182	2162	2196	3904	2573	3554	1738	2514	2122	1835	1813	2023	1901	2387	1927	1609	1884	2076	2407	2266	2175	1631	2325	1891
methanolphosphate	127	203	144	120	476	201	360	534	322	590	340	228	307	505	253	462	625	581	440	641	280	308	117	388	253	112	127	279	421	151	69	427	195	233	242	201	200	122	260	355	471	591	151	75	290	349	331	253	583	304	298	212	313	249	312	327	198	271	413	549	339	470	345	142	435	182	128	383	247	287	333	217	120	176	267	313	94	226	1281	501	214	274	97	153	197	156	100	164	151	452	315	434	408	107	401	391	303	401	498	509	449	352	167	70	479	226	104	57	238	160	288	139	331	252	84	294	247	236	127	172	334	327	102	107	227	224	193	165	247	186	200	138	98	223	184	316	176	177	223	705	471	291	214	112	428	141	169	293	120	159	195	157	103	221	263	531	124	444	873	392	321	427	189	306	729	564	523	587	303	421	425	662	458	678	770	295	400	389	356	582	489
mannitol	26774	2648	2977	3791	8551	3262	2266	2935	4963	1374	4498	4555	2673	3577	3661	3251	4271	2603	2801	5691	9822	2355	19819	1689	3520	34206	2808	3305	20658	3768	10258	6765	15574	6797	11148	21321	5970	5676	1328	1830	3086	31129	5049	7339	68814	22886	5131	4226	5532	16712	62262	22125	4158	9118	3527	2714	1617	3991	5642	2968	11689	14443	7878	18238	11719	2008	3084	2326	4738	3300	5886	8659	7021	3425	4698	4873	18164	6069	2494	994	4663	11529	4059	25348	1984	3555	9661	2665	2929	2324	3519	3549	1758	4003	2133	2703	4788	3197	5450	2302	7472	10118	1772	18381	1555	3520	31060	2433	3344	2622	19241	3513	11434	4747	21053	7124	8435	19155	10556	3608	2822	45562	4616	6967	44511	2359	4601	3127	7082	14491	48619	18855	3603	8714	3628	2463	4103	4394	5002	4197	3399	13457	10571	16594	10766	20609	1785	1817	3646	3200	6343	12355	5717	2744	3978	3107	21665	4156	3324	2290	3092	10925	3818	10941	9899	9944	11262	7595	6552	12254	7233	8712	5710	7131	6078	8875	9642	11141	11568	9114	9694
maltotriose	99	45	294	246	688	68	703	93	50	177	221	65	236	232	133	93	168	457	707	841	174	135	314	271	85	79	508	433	378	71	53	58	244	301	65	358	1595	267	343	225	80	69	96	337	157	131	125	147	740	390	967	85	487	54	708	157	1383	877	124	270	194	182	228	254	491	135	183	391	487	358	229	63	295	63	106	240	349	58	85	49	56	861	209	86	86	38	227	67	49	73	57	105	78	90	69	69	109	142	63	154	129	169	103	58	126	59	108	180	101	67	112	58	92	78	105	102	126	52	44	178	150	87	63	35	189	77	95	99	77	127	50	56	116	73	96	89	170	159	75	119	90	130	88	82	117	132	109	771	36	46	71	147	65	80	136	108	49	54	61	69	86	131	97	262	199	219	44	326	185	210	172	153	264	194	124	226	203	229	202	248	262
maltose	150	173	599	388	699	128	36	447	159	309	888	93	682	397	325	204	376	682	828	1055	639	86	693	576	270	166	873	723	621	147	226	177	542	654	201	372	1573	3545	426	261	228	135	578	604	4237	238	287	270	1400	548	1697	98	570	229	1408	126	1603	1924	167	411	487	491	393	722	1431	565	469	614	898	435	563	386	526	171	213	328	681	116	64	84	99	801	326	130	141	74	56	42	166	256	384	212	107	120	187	127	276	156	138	346	256	745	194	172	264	157	151	480	205	141	284	127	232	107	238	182	177	176	281	286	290	250	260	200	2559	463	102	151	245	120	278	236	272	206	254	176	468	357	161	206	503	455	122	291	284	133	341	2070	154	109	152	541	138	159	171	150	176	237	75	122	71	161	129	578	477	535	579	566	386	524	546	713	496	525	445	336	448	488	611	508	427
malonic acid	561	1229	3199	4954	25820	18019	53758	858	1188	1163	1617	818	537	930	535	1941	634	1803	1875	2845	2486	2588	495	1934	1080	1119	2261	1664	1169	1545	1500	5123	1025	2775	471	2242	897	1007	1579	1672	3534	2900	2264	720	1356	656	1686	1105	1045	1511	1217	533	1235	1510	2002	826	1271	1760	1945	2301	1212	1006	780	2041	672	1419	678	933	649	693	906	2064	867	450	1008	2749	1499	14232	7365	4731	1437	1759	1289	1432	1736	17198	23759	15776	53073	1623	863	1058	1154	785	1114	13846	1038	2288	2863	2815	2748	2955	2161	523	3141	1061	1236	781	736	857	1795	1506	4759	2433	471	2410	968	1467	1281	941	2772	3940	702	965	408	827	1065	940	823	883	1628	1585	1198	762	1227	1325	785	798	1174	1304	1415	1594	1025	922	522	1065	2180	821	650	1336	1279	1931	477	711	938	5029	1481	7032	13839	4469	1682	2430	1242	1100	3819	1734	1633	3187	2602	1517	1146	1444	1148	1119	686	1501	1296	1211	522	1133	1551
malic acid	105	236	141	146	192	124	316	292	181	254	206	110	180	65	284	93	267	334	182	178	376	237	389	194	307	94	214	348	333	285	183	380	188	480	205	229	246	692	318	257	177	255	365	336	637	173	226	503	501	214	184	159	125	114	250	266	215	334	152	217	215	255	199	220	253	193	430	256	222	228	370	229	235	238	172	272	324	363	39	278	194	226	144	144	209	118	294	119	297	198	52	222	109	78	37	58	162	51	263	241	172	380	163	287	211	217	44	107	163	235	231	268	187	349	98	471	157	96	167	258	141	83	305	260	470	210	131	412	372	106	96	75	114	53	151	208	114	210	129	232	259	346	237	173	158	159	305	300	143	211	304	141	140	180	76	143	342	386	175	226	57	163	50	266	231	221	232	245	198	228	246	263	111	263	191	221	221	234	246	237	221
maleimide	464	350	247	234	281	306	320	284	485	338	499	313	434	407	357	385	763	718	555	543	433	523	426	780	264	569	557	571	605	831	511	696	316	758	293	394	627	263	195	365	1305	295	162	534	338	388	326	533	685	582	410	498	199	276	425	486	289	223	466	292	143	390	663	231	159	457	329	641	368	446	269	159	383	438	522	533	491	517	449	323	182	305	341	953	675	1221	597	479	942	1759	1276	1642	1164	509	2353	2227	955	1332	1444	1822	1028	1123	524	676	1605	1430	1472	1131	1717	2146	1220	1222	730	720	929	1313	734	1183	792	953	479	757	477	723	970	1027	1250	1267	1442	723	876	629	1189	664	108	799	779	1603	1218	246	631	1272	1439	554	1094	827	998	1680	844	936	840	1190	660	1016	1815	515	649	600	888	612	1145	1084	47	367	425	374	318	387	346	371	352	403	324	312	278	172	339	477	184	168	381
lyxose	46	88	129	210	174	114	87	180	102	91	101	96	127	94	183	148	199	182	92	156	117	98	109	403	69	42	79	62	102	106	178	148	111	145	51	130	110	60	95	82	99	158	36	63	164	105	112	192	57	76	63	109	128	98	143	72	88	102	119	43	65	77	98	109	104	95	44	75	243	560	282	71	114	380	243	156	45	765	388	209	90	99	82	76	75	135	123	107	82	158	241	78	97	144	68	1172	274	227	186	203	141	158	124	49	389	33	82	128	58	88	77	100	248	257	108	96	94	71	111	56	120	310	76	59	209	58	39	89	35	73	64	75	65	25	122	81	62	93	145	152	144	102	112	114	138	91	80	88	200	443	247	88	116	255	244	157	62	646	932	403	91	118	66	94	123	107	98	67	98	94	73	93	138	174	147	78	51	132	47	107	159
lysine	20306	37591	26380	26999	29637	32396	18444	19934	23887	20808	31017	45266	22998	23514	5299	19826	20574	9557	15071	20102	22460	29949	18051	20572	37569	38290	34178	24753	33182	32200	27085	36824	26154	11026	16214	33471	18263	10831	13770	11738	30883	9609	13628	26726	12414	22337	18664	24975	18600	34395	27663	41209	44504	17955	19268	23886	22775	16653	28472	29187	22459	17292	19367	27039	11896	13948	39157	21646	38926	33386	27999	43247	43205	35613	32939	28449	7284	14149	24592	28302	46915	24690	17272	23412	23275	29190	30593	36621	35886	14696	21276	16834	32160	35271	26270	19122	19627	18133	25462	25923	24296	26413	32864	16493	33466	35000	33455	32628	26195	23209	32414	27465	26944	35821	25683	12748	14668	32443	25207	19900	23107	24953	18364	23288	19524	27242	22763	27185	29993	33306	21565	35499	54228	16958	16369	20735	39096	24221	32714	23195	12071	25758	40752	27881	19090	23639	27922	19968	25091	31374	23700	42443	35826	29388	35255	16502	8438	24742	30720	32824	38492	34857	25728	13808	19297	21729	13352	14486	24617	22542	24244	19502	16444	22160	14512	21499	15599	24385	15987	24461	14647
linolenic acid	701	1419	1027	912	308	29	773	503	457	164	1231	1165	2227	677	1242	540	1012	2346	1102	607	1113	744	1216	2207	1350	1995	1852	1678	1223	3087	526	758	973	1961	405	1509	1009	2273	1931	1408	986	1314	349	2737	229	1468	2950	1605	3483	2053	1167	381	368	961	1191	3633	1159	1381	2315	90	60	788	491	69	2199	767	917	2563	1282	725	263	597	249	1278	285	1514	2132	2015	1009	833	928	321	334	351	3524	104	102	83	52	309	423	519	956	1408	2228	560	922	410	846	1727	592	937	553	1166	1661	1380	1615	1577	2205	4460	1693	2929	221	926	1001	1701	339	1354	3581	1798	1235	1176	300	448	245	952	2363	773	707	1126	733	203	219	883	106	1958	730	1258	1463	309	864	375	471	1012	1290	1035	530	1289	790	527	126	424	204	1209	195	1761	49	2150	1668	849	1041	333	91	1765	2034	2327	35	2875	2992	3156	3259	3563	1248	1475	1271	2273	2645	1632	47	1447	1356
linoleic acid	975	2583	802	701	1519	463	1117	545	440	530	1010	781	2257	568	998	408	603	2091	1096	529	2066	761	782	2424	855	1238	1127	3267	815	1863	372	362	662	1040	259	947	773	1616	1264	1002	892	1005	250	1772	299	1058	2256	1054	2462	1616	877	189	337	696	885	2434	947	1919	1735	461	1342	785	362	1140	1549	4096	913	2634	1280	681	290	695	245	1232	318	1205	2629	1691	1330	968	768	303	217	520	2487	699	1410	369	828	355	382	412	909	856	2373	626	811	62	585	2021	424	1894	541	761	1754	841	1122	961	1234	2717	1002	1856	157	546	626	1125	173	872	2361	1202	1026	846	188	1914	192	3370	1711	622	1766	967	457	186	241	630	667	1476	615	1052	1167	509	796	537	277	961	1261	677	559	1478	911	430	155	552	200	1149	198	1236	1865	1630	2425	823	858	368	186	1801	1663	1594	1933	1900	1828	1960	2020	2203	1568	1940	1653	1577	1700	2013	2069	1786	1701
lignoceric acid	204	237	171	270	330	270	290	309	409	417	248	99	411	159	320	294	240	465	342	286	229	373	178	183	122	155	687	121	184	417	323	281	279	238	90	264	363	116	221	649	144	97	193	225	427	258	245	291	208	209	333	511	340	150	260	290	390	348	209	536	363	296	134	117	703	142	189	165	328	407	373	271	234	248	189	733	158	337	188	192	180	153	103	129	170	392	197	200	198	1579	336	822	191	165	247	571	471	265	620	762	377	124	722	108	678	117	181	142	473	132	242	162	167	193	210	298	139	135	225	139	307	145	101	129	329	165	160	186	76	262	324	268	169	91	144	230	103	62	115	444	126	185	197	83	256	175	453	166	204	101	170	171	411	448	140	296	157	145	243	155	315	272	227	229	139	214	214	246	203	168	126	179	141	252	203	160	148	186	265	246	219
levoglucosan	132	180	836	316	192	65	46	800	1651	275	108	362	79	219	93	274	387	79	542	128	606	305	1211	823	91	330	335	398	51	351	454	1348	1191	486	1070	294	262	137	446	115	168	300	154	363	5220	373	452	139	237	64	1819	631	607	257	1063	1203	586	238	214	143	790	123	117	389	79	1199	785	533	1308	318	282	292	468	276	144	253	760	183	466	421	213	2182	112	84	209	92	64	51	80	552	1387	331	103	370	72	401	59	259	291	73	114	484	263	1124	810	53	306	310	550	298	145	335	444	1326	1055	416	940	242	103	384	215	438	129	304	3460	1114	415	108	141	124	1482	579	243	213	553	909	368	204	227	340	845	89	151	349	62	254	628	407	1223	290	180	164	361	196	216	211	587	230	609	77	180	2237	89	258	417	430	430	437	401	482	472	523	324	425	396	343	412	416	468	414	406
levanbiose	83	55	80	90	95	74	203	90	98	88	150	95	118	116	47	128	109	87	71	71	86	81	90	75	114	75	71	87	95	72	80	63	138	33	30	94	227	159	62	41	291	40	90	73	1827	82	62	134	154	77	90	46	139	59	85	95	160	59	87	84	95	71	52	94	72	119	91	70	77	35	109	153	79	136	107	69	49	86	64	75	83	106	76	201	293	177	41	74	224	164	140	141	26	358	142	137	198	157	69	125	141	126	95	41	179	207	193	113	204	72	295	99	130	114	293	48	123	172	80	105	46	65	133	97	539	112	116	113	188	193	249	190	91	231	253	134	259	101	145	131	53	186	62	93	199	225	209	180	159	123	157	193	162	97	203	223	220	95	132	39	280	341	143	28	54	79	92	34	78	99	108	52	76	111	29	32	25	74	67	74	43
leucine	49307	49410	70054	64292	55749	55801	29869	31690	26037	31094	77027	39256	68541	46339	31039	59585	29142	24923	30639	54546	56059	40444	33084	39564	58131	45529	47695	48670	37344	30278	40417	41650	37570	29900	17539	28559	39609	27274	41943	27852	53373	17311	35787	29258	32613	47443	32901	49147	36089	37279	36471	36445	62159	21276	46754	11593	46032	44263	28822	45450	32777	28732	26220	21200	39084	35045	38540	32158	55824	39812	28593	83850	63697	47032	39692	23866	35140	32640	43061	44365	76103	43017	52346	66865	49398	50810	55421	48122	44732	27075	25691	31094	50587	49989	41538	41433	43996	59437	34375	33418	48107	52634	36928	38206	46765	63091	46641	53959	44411	55160	48482	30240	51421	64101	36722	41118	20894	39026	53650	42858	52105	36606	40725	42661	45375	39275	46257	49858	40184	40518	26542	43635	63833	29348	51064	50862	56143	50378	41532	47830	55123	40110	37990	35181	27727	49876	48104	24149	43314	55208	30430	60153	55570	39596	41146	24334	44672	42064	55814	54994	69407	50162	55507	24414	39693	39207	32616	34780	37277	38203	40500	30908	34862	38343	48108	44308	42070	42269	23550	42886	35507
lauric acid	1726	8804	4998	5414	7607	4625	5381	1766	1258	6790	2510	1814	2489	1577	1128	11189	2075	8390	2558	1457	3963	1112	1488	23492	1580	2093	6507	5263	9934	3529	3593	9309	1381	6566	4986	5217	2255	7411	4972	1497	2008	5205	5783	2392	5857	6974	1803	2118	3491	2565	1418	1322	2073	6773	5711	3787	7490	8387	4671	1588	2291	4719	1662	2250	3048	5255	2580	9647	1848	2310	2364	3010	5813	9100	6919	8628	7149	6791	2526	1631	1359	2008	5443	1145	5800	1830	5765	4874	5361	1598	10402	1629	2221	1887	2441	11330	865	2666	1441	11071	1193	3604	956	1649	25788	1136	1916	3751	8477	8075	8594	10420	6052	1897	830	5365	3384	4772	1811	1532	1927	2617	1273	2066	1850	5704	1658	1526	1792	1912	5619	1411	1066	3371	4021	2319	2234	1532	6040	2365	1716	5873	1882	6718	7777	7285	3897	6040	3705	1771	1266	1483	1784	2342	1966	3625	5342	2648	3796	5002	1238	6874	5145	1799	1895	1720	5741	6020	5587	1971	1954	1975	4810	5770	5046	1566	2640	1836	5432	4461	4403
lathosterol NIST	53	71	44	66	68	26	51	30	127	95	102	82	90	78	51	60	67	67	80	85	86	47	37	94	76	53	88	70	111	92	35	85	47	101	52	92	150	38	42	62	52	48	33	48	66	82	63	54	130	97	80	33	67	74	48	167	113	110	72	60	69	41	37	66	110	74	43	78	48	76	60	87	60	66	56	47	81	29	71	58	61	60	37	41	62	21	50	52	28	141	120	72	54	45	88	61	49	123	62	92	153	61	60	14	68	115	53	77	107	108	85	51	80	94	37	61	94	91	24	65	66	34	63	56	48	74	73	78	40	112	60	99	51	46	37	64	81	61	44	81	61	38	80	34	71	40	81	89	36	52	42	80	51	49	45	67	33	49	84	75	55	66	57	116	82	88	56	35	83	129	111	142	133	127	120	57	81	36	73	101	85
lactic acid	23570	53194	53003	18325	0	0	0	83895	109382	77952	69675	47328	58793	42380	224194	20609	77205	144459	48372	70635	113942	127900	107238	124899	55849	54571	41809	81263	40450	85637	61871	78026	51304	139806	34743	15233	74777	506127	65208	120136	57753	18165	75121	94640	120303	19791	82603	67713	210416	95643	52995	42556	47740	23348	49557	106376	114555	80396	28224	40148	49961	108003	43537	69852	44636	33333	181606	126915	59432	48973	64198	27027	63571	27899	82630	41380	214318	160195	47779	160729	29491	72193	56334	34368	77354	0	0	0	0	97157	141965	91907	62941	65788	68130	65217	50487	48004	85709	92435	89047	123068	149488	78531	134589	92272	63288	37823	94314	95857	60938	93559	92729	143662	52202	138893	35182	33583	94889	103301	36899	46381	101097	100072	103065	69565	98509	104307	192156	107277	51529	54437	54885	43605	50869	114506	136708	89356	44308	59765	153842	126068	89928	92798	61276	40289	133742	115408	63723	80682	81214	47395	91134	33049	60040	40292	179716	199516	67343	135820	38865	93955	67939	67548	75567	76104	66913	74549	68434	68539	65756	74311	76697	87822	84645	52273	57230	73083	72736	65858	61576
lactamide	150	325	223	117	165	145	117	172	428	360	362	333	216	85	208	86	194	159	389	429	106	451	515	327	236	129	120	187	351	490	395	168	363	704	41	78	141	572	328	206	105	37	150	648	223	320	210	440	389	507	343	348	202	47	780	807	567	319	250	222	131	449	411	76	177	536	465	306	199	473	431	72	170	522	308	459	483	612	444	644	134	349	176	80	113	170	210	150	193	274	398	358	279	501	333	146	83	148	477	153	231	384	166	374	448	482	135	96	176	175	190	398	246	244	293	307	115	339	275	181	224	169	227	202	427	350	419	442	308	243	203	141	184	197	70	393	397	154	386	344	332	475	464	375	223	232	346	343	238	234	229	159	342	121	182	258	296	664	324	637	192	459	19	273	284	352	77	29	301	367	282	88	308	347	226	156	309	377	162	162	327
kynurenine	117	123	36	238	274	226	58	218	183	302	218	228	129	71	57	121	91	63	66	139	93	165	164	107	284	202	189	283	241	232	114	118	163	116	124	286	207	39	44	56	176	31	91	125	320	229	93	107	74	156	164	156	63	178	87	173	121	147	184	1990	3430	35	93	230	112	72	197	170	171	196	195	335	154	233	131	227	49	51	211	77	297	128	64	222	187	116	191	142	159	144	141	332	171	283	150	87	441	325	93	455	61	161	128	277	101	299	184	119	205	178	191	117	141	118	142	109	117	188	447	150	148	157	229	3429	140	108	205	202	137	108	165	148	167	119	4198	118	122	130	196	1625	144	192	285	222	248	232	233	191	222	151	157	148	204	186	215	173	2643	176	348	154	167	206	2385	42	59	68	3147	60	93	42	111	143	65	110	92	29	79	98	3126	82	22
isothreonic acid	314	391	495	462	522	483	382	1241	504	641	502	406	323	739	338	452	478	420	473	357	459	432	961	440	650	544	439	617	775	531	782	593	344	430	281	649	813	550	438	366	496	370	732	412	6740	650	739	441	865	434	780	414	460	348	665	544	429	546	629	377	827	585	473	912	483	720	545	588	423	434	631	380	395	500	605	539	447	495	455	502	235	589	314	337	404	576	502	488	424	787	460	618	384	423	278	855	271	424	434	365	320	392	345	900	388	425	471	333	382	497	617	529	544	675	338	396	277	658	414	432	446	547	697	415	4905	752	718	408	641	449	616	439	309	330	584	499	456	639	604	607	466	644	612	808	535	689	394	506	418	488	651	440	322	403	598	396	415	716	531	528	243	406	325	758	797	662	790	789	706	752	740	712	611	694	617	669	694	739	815	673	732
isolinoleic acid NIST	134	140	115	117	397	97	101	121	61	111	151	165	107	191	105	94	137	245	82	48	139	166	222	236	130	141	120	402	95	198	141	114	127	176	66	231	184	136	107	82	86	164	100	119	111	153	92	161	170	229	123	54	68	55	135	470	131	129	141	352	519	61	143	598	184	238	135	174	182	96	87	101	56	156	73	228	105	165	153	121	152	113	88	79	121	103	238	105	95	90	108	131	100	137	133	109	140	118	95	227	70	169	128	155	173	84	143	89	196	242	112	67	56	162	56	238	63	124	153	152	111	101	56	81	61	170	122	104	132	163	119	124	72	61	117	124	80	67	104	150	102	103	96	89	154	75	64	72	156	133	53	69	88	143	107	247	105	163	118	136	145	101	89	127	125	192	573	133	111	188	114	162	148	181	94	84	148	125	533	113	152
isoleucine	50764	32392	43194	30519	35792	31686	19199	14715	15620	19327	41335	28363	34113	30843	28231	36333	16012	19556	15093	30899	28266	24907	27905	20861	38339	39049	27162	34122	26896	19990	30679	32218	29631	21172	15671	19669	33597	32018	34085	18790	34389	14564	32519	21713	24855	34510	25606	32090	28054	24865	28549	31436	56361	15959	36511	32336	27688	29278	19598	27382	26504	17288	19389	17412	31592	23252	59623	20776	45620	29251	20120	72866	47416	38277	36627	18642	21664	17089	23557	26128	62503	27377	35094	45153	27064	29870	36172	29972	28707	10796	12991	17614	30120	29131	30037	27190	22399	33088	14941	18368	28256	26440	20682	24939	20509	38067	32105	29255	25186	28209	26492	16998	30079	30381	26866	20071	12936	17826	29846	34033	33629	20962	27662	18972	18255	21078	24763	26808	22727	21341	20014	23427	42607	15477	29289	24393	27623	29113	20135	22839	26793	20663	27239	17064	28328	29704	46654	16789	36816	29964	18592	61312	39901	26613	32269	11880	20912	18028	26888	23831	48954	27376	32938	26909	29213	26872	27569	29181	27143	30333	27444	27796	21922	27335	24927	22844	26117	30405	30428	24975	25436
isocitric acid	343	412	350	293	877	316	328	537	545	510	560	365	309	553	721	426	356	509	545	507	487	409	657	778	568	553	385	810	646	560	522	360	269	845	290	566	782	428	683	267	234	460	677	490	2083	569	577	475	620	713	535	362	415	374	537	577	301	664	404	113	527	433	431	582	592	535	675	803	426	609	588	428	511	570	347	695	619	613	376	405	349	409	426	222	182	134	225	225	301	126	164	178	183	175	156	228	241	179	144	233	173	155	144	202	281	142	303	245	227	233	243	252	171	189	186	328	162	200	133	262	446	394	231	30	793	256	239	259	150	360	239	204	142	126	54	259	120	192	228	69	115	177	198	188	229	249	127	306	144	194	301	194	236	163	244	279	33	215	371	153	189	287	27	486	477	502	518	528	500	507	471	603	441	508	462	357	389	451	499	413	429
inulobiose	170	106	127	280	147	103	2851	518	187	262	569	194	231	552	201	294	324	247	396	201	290	334	334	310	366	333	403	298	267	308	662	111	209	59	162	148	250	130	156	240	278	100	625	134	4177	515	121	161	200	105	246	349	74	391	302	233	81	141	495	94	754	305	131	377	166	234	334	410	149	130	491	1045	144	334	483	210	99	142	78	91	182	274	481	206	96	140	44	78	3180	240	142	208	283	282	159	387	180	191	231	202	390	345	186	301	119	162	164	179	684	187	163	110	680	171	135	119	183	145	151	122	170	140	552	103	2723	264	157	151	195	106	263	279	108	353	235	186	59	84	363	79	438	276	209	311	133	384	274	314	117	158	339	1227	147	246	539	198	86	72	71	81	176	202	426	209	207	277	229	283	212	293	235	352	169	281	244	234	207	246	281	264	236
inositol myo-	4605	4623	6395	5295	5899	6278	2371	6557	4554	3135	4404	5468	5802	4159	4150	3749	4226	3878	5655	5579	7369	4290	10717	7399	7291	7634	5634	7939	7570	1015	5899	4240	4525	4318	2394	13436	13284	10926	3904	4267	6519	4068	4938	6300	54415	9189	8599	5253	7872	3963	8852	4137	6969	3644	10408	6004	6975	10149	9086	4426	7789	7075	7327	9391	7753	6563	5591	6530	8132	5962	5769	4520	7749	7711	7472	7044	4652	7328	4150	4598	6521	6769	4454	4745	5197	5598	5574	6957	2661	5386	4316	3007	3136	6116	6171	3679	2460	3311	4021	4032	5694	7583	4630	79	8084	7789	6848	4259	8784	6181	7987	7054	5575	5129	4683	4274	2170	11934	9675	4018	5790	5843	4552	6928	37086	6666	9014	4523	7700	3444	6383	4200	5517	4135	8490	6689	6042	10284	9017	3717	6414	7874	9505	8889	6028	8860	5643	6084	7205	6298	8661	4952	6662	6759	6542	5142	5434	5949	5673	4259	5476	6777	4514	6537	6333	6326	7360	7222	6459	7325	6503	8054	4959	6359	5281	5125	4960	6614	7326	5500	5112
inosine 5'-monophosphate	67	117	81	103	106	64	66	55	54	103	50	99	47	78	138	85	96	121	45	64	124	83	108	128	136	58	148	116	140	72	41	111	65	62	102	96	79	253	83	82	58	38	53	186	142	43	43	65	213	77	103	43	188	53	72	89	276	241	65	64	92	94	94	64	108	83	110	194	41	90	43	80	79	42	147	45	131	37	81	57	40	131	75	39	57	104	27	74	62	78	43	77	98	33	55	42	40	88	49	58	51	34	43	12	115	78	53	70	50	64	56	36	46	82	25	91	78	25	39	69	44	82	66	54	44	84	59	63	36	71	47	73	73	46	53	90	34	43	65	108	43	57	55	48	76	58	57	33	65	46	48	48	32	49	85	83	50	36	74	51	48	60	35	67	82	49	74	72	78	43	95	111	74	59	63	37	80	100	66	48	42
inosine	82	84	30	75	61	80	30	70	55	95	47	66	54	68	76	67	100	95	60	63	74	95	56	89	79	90	69	60	54	51	74	1113	101	71	40	45	134	36	38	75	525	88	82	32	27	79	31	81	55	25	46	70	165	44	97	86	70	82	52	94	72	34	66	46	53	65	23	40	43	81	43	56	49	106	52	62	48	36	71	58	56	87	37	444	65	278	28	185	63	72	100	123	43	92	323	117	104	235	131	1248	80	68	38	232	109	155	77	117	164	169	153	69	48	1284	173	89	242	219	95	75	52	102	52	39	439	244	2256	108	31	96	160	161	68	105	106	311	95	64	87	380	79	80	84	588	130	772	39	89	84	74	343	115	142	803	186	59	80	82	124	81	126	175	115	60	89	79	32	51	33	56	66	114	77	62	107	61	40	55	54	54	75
indole-3-lactate	482	494	589	240	945	535	614	883	605	812	580	794	319	635	466	498	295	431	423	502	430	677	1059	496	836	354	384	416	501	682	574	470	548	558	345	371	556	560	458	231	461	307	489	328	1299	828	371	852	666	382	488	399	382	421	923	441	601	656	729	46	63	589	871	770	445	511	655	464	1078	549	592	290	757	1010	916	633	427	419	585	322	359	665	369	474	422	879	748	506	263	579	558	806	535	828	271	667	372	425	431	457	439	420	440	993	501	870	462	326	578	370	771	600	543	763	476	677	244	419	527	461	521	550	500	30	761	519	387	762	482	229	442	433	436	288	742	372	491	675	763	79	393	683	1414	797	396	561	508	318	969	412	620	261	652	742	686	459	409	329	755	311	211	715	377	415	416	455	450	472	460	501	610	526	359	523	405	423	397	622	39	502	389
indole-3-acetate	1047	597	814	2944	666	1338	80	1046	452	514	1969	738	410	550	450	515	624	555	790	442	569	354	969	757	680	1215	726	576	1337	677	1137	519	505	370	586	542	925	235	549	212	692	391	822	647	2401	2076	773	1517	944	458	1189	720	524	383	1293	638	600	1396	502	582	913	627	482	696	881	376	1130	1071	1126	508	1301	753	1365	658	676	1377	373	916	912	678	505	1045	456	882	569	3607	533	1561	102	694	303	712	1739	678	361	622	426	557	700	604	417	542	297	1021	697	1002	1070	628	923	405	1470	704	1186	543	537	391	437	581	293	575	613	411	763	506	1496	299	892	1332	925	612	991	742	480	417	914	526	655	1534	710	736	1221	954	650	739	862	1901	917	942	1027	642	1454	641	1200	857	726	1310	370	990	1300	617	529	1152	832	673	653	636	700	738	690	773	805	1001	624	961	683	551	761	716	847	767	605
hypoxanthine	170	557	219	289	887	236	208	596	298	610	329	636	840	448	640	252	333	360	436	255	576	982	144	449	191	474	123	783	387	450	216	238	857	432	175	164	982	217	584	708	1085	400	346	485	2943	203	889	303	184	258	240	461	738	168	268	861	1083	462	372	210	446	269	393	299	574	852	86	211	481	471	268	280	189	264	617	272	91	63	468	706	341	311	648	1373	1298	1300	1468	709	1102	1289	907	1399	639	1555	2136	456	1059	1050	500	2515	1255	1347	1549	1960	1969	752	902	549	2513	1188	950	1148	700	1206	864	927	401	691	1921	1149	290	844	737	1366	3077	815	4155	1101	3328	586	898	1222	763	633	968	2516	1579	1234	744	868	2213	2061	1050	1502	2106	1329	2897	2088	1295	1152	826	945	932	925	834	532	2656	2499	1007	1631	722	1086	1117	415	335	356	459	398	435	410	449	482	309	406	408	367	358	469	397	337	368
hydroxylamine	754	1316	1388	754	1821	1676	1337	569	1363	1526	1376	1302	468	1098	1089	1137	1084	1064	1447	971	1085	1481	762	1119	1034	259	2522	1030	1078	1255	990	1570	1484	1721	784	1563	2667	1043	1520	1244	1823	1250	260	1470	598	862	794	503	565	825	843	564	1911	1064	2393	1784	1427	1294	467	2035	1228	930	1512	1516	1030	841	430	807	639	950	1416	1768	1273	1948	2091	2060	1064	1031	1501	1193	1712	1251	888	1258	1588	2310	2279	2169	3325	1182	538	665	580	1897	950	1267	1301	2170	1413	1942	1818	1403	1947	1569	2231	1561	1665	1074	1634	1364	1228	1816	2464	2950	1180	2056	1791	2312	1836	2835	1102	2853	248	1111	927	778	831	898	630	2172	2814	1989	1972	919	2181	1030	1287	1396	2119	3946	2389	1918	2655	2076	2458	1837	1643	2664	1441	1393	1329	2416	3578	2600	2328	2139	1800	1464	2670	1849	2419	3011	1401	1060	1024	1031	809	940	698	1155	1053	485	1048	448	665	666	591	618	747	89	640
histidine	5275	9362	3471	4968	8534	11245	3864	16142	7154	7666	10451	12282	5854	4197	580	3066	3192	979	2043	2696	3941	6113	6004	3391	10429	11615	12821	7234	8039	8693	3515	5280	5728	3015	6907	9340	2303	930	2357	1185	8631	1298	5587	6760	6385	13136	4178	13658	2737	12281	9095	13153	5840	4334	2760	7280	5703	5843	7257	6793	3101	2673	2994	7121	2436	1585	10097	4817	17805	9912	9874	7552	9591	7901	6445	9558	600	1486	3286	3801	8507	4056	1789	8448	9416	9382	12634	14967	13228	8250	4359	4693	8035	9487	5312	928	5543	3636	5437	6102	4713	6027	8285	7901	7704	12179	8619	12923	9582	6200	10114	8577	5011	5514	9278	5863	6324	11238	7517	9196	4394	7728	5307	8158	9538	10641	10730	10322	10350	11117	8122	10796	12827	4845	4589	9113	12495	11081	11978	5467	4419	10117	14950	9870	6193	9298	9950	7247	14972	12808	10012	10263	10045	10066	13177	7789	4569	3289	5456	5154	7818	11896	8568	1242	2324	3554	1337	1307	3962	3133	4732	4911	1527	3583	3859	3426	2096	4095	1845	4407	1586
hippuric acid	19306	8008	17347	2362	1213	4404	8753	3008	1318	2307	3737	3867	3518	14004	20683	16088	7487	14637	7930	10970	5941	6001	9363	7538	4285	2176	4519	1576	3230	3376	3415	3614	5485	4050	543	5634	16053	7972	15570	11320	4005	4286	3554	4845	2546	1438	6204	824	16720	4596	5692	7127	26376	868	24170	5421	2091	5318	7992	5565	11195	9513	8218	4177	17900	11312	14358	14403	9605	10383	3626	7005	15482	12394	16701	3523	15511	8912	2275	7942	6620	13037	22015	17809	23004	2434	1222	4161	12550	7125	4665	10664	3817	11506	5080	12564	15163	25620	4785	11374	16561	5657	1789	9738	5650	16965	8810	3055	18266	1389	4296	5321	5587	598	6963	3524	360	2885	2841	16049	5883	1127	5318	8489	1759	1241	2341	2892	9724	3920	4608	8690	6983	863	25343	9820	1998	3571	7644	3296	7128	7043	903	1369	12860	4080	26031	17497	17594	13595	4599	11354	17070	4096	13940	1451	21327	6010	3417	4224	3322	8985	20936	12430	8377	5673	14069	13811	4661	8300	2721	2866	6640	6863	2136	5432	11710	6730	14912	4625	10797
heptadecanoic acid NIST	453	492	350	1246	391	376	289	364	571	522	679	388	475	445	425	376	483	543	471	357	429	333	291	459	515	309	1937	532	246	441	732	441	408	304	536	2085	422	295	488	453	371	647	390	386	376	428	1071	398	386	1253	1242	319	473	454	759	470	354	369	389	272	536	254	279	212	491	694	373	1005	403	419	374	1525	320	561	325	623	491	528	447	256	291	233	308	315	556	420	456	249	295	235	314	231	304	427	453	598	145	98	217	351	277	328	190	230	248	562	250	1581	603	407	387	316	221	233	295	262	389	1739	400	328	370	336	378	254	155	339	962	217	254	987	1120	238	200	375	589	220	176	293	365	736	406	236	324	262	306	291	260	704	335	289	300	982	347	426	377	468	322	440	449	212	297	263	254	587	656	612	598	593	634	703	740	733	639	691	689	531	560	569	692	571	656
guanosine	57	46	54	35	86	52	43	70	54	80	64	99	30	70	41	70	99	63	79	57	44	44	48	43	88	71	99	40	101	68	67	127	90	57	61	87	103	37	45	49	134	88	52	25	72	45	54	53	95	81	66	52	95	43	110	148	49	67	47	51	39	44	28	88	49	69	27	34	43	60	49	48	56	70	44	75	27	72	75	64	40	72	59	65	53	71	54	58	52	48	61	58	56	54	87	76	56	54	54	69	72	64	62	64	60	84	71	15	66	87	61	55	76	84	58	58	111	79	33	92	35	57	30	34	45	90	90	52	44	57	56	45	70	61	98	74	42	79	64	169	59	60	76	97	94	164	56	85	48	90	41	63	56	159	107	133	52	38	112	60	59	108	30	36	38	52	35	48	39	27	29	122	40	45	36	41	28	42	34	35	46
glyoxalurea NIST	131	282	331	465	377	430	283	221	67	121	102	140	138	98	157	184	145	372	416	282	275	269	233	332	190	64	217	138	86	201	214	177	181	349	86	140	453	217	351	468	276	649	78	136	243	160	234	122	195	131	173	161	385	233	373	257	255	206	52	56	62	477	527	33	207	260	167	140	179	219	157	239	143	218	340	129	316	341	311	337	261	74	267	205	306	413	375	268	395	651	341	396	212	468	224	258	361	616	423	715	528	527	343	395	737	209	212	163	517	258	282	269	149	472	347	589	104	110	854	327	289	193	283	13	579	200	508	353	661	216	239	253	188	221	75	492	373	356	251	129	1106	672	356	238	301	255	412	383	217	474	186	219	204	131	242	185	34	555	410	566	242	272	56	324	259	120	47	243	212	174	187	121	225	131	126	299	159	82	28	239	282
glycolic acid	780	704	225	571	809	792	1091	442	824	962	986	603	465	222	574	592	420	610	592	551	820	596	498	666	622	727	1201	774	781	892	817	882	253	715	364	388	605	740	852	547	571	940	448	591	774	728	405	795	363	433	517	820	620	384	1148	1011	765	745	591	500	862	617	755	190	526	767	699	864	520	606	536	441	408	723	667	496	697	863	120	280	300	511	598	341	548	180	127	391	269	484	551	647	583	456	505	747	311	549	616	361	403	386	109	390	527	401	575	443	491	473	539	670	443	562	349	536	138	238	556	477	525	564	402	386	551	698	632	593	276	359	434	330	494	227	82	765	502	576	197	943	504	530	374	189	338	539	424	443	550	381	223	459	585	335	601	348	386	631	663	581	337	542	293	970	825	1014	870	823	789	828	641	929	746	986	597	501	689	756	928	523	746
glycine	76640	69428	56663	49255	68742	79073	90556	90273	63527	91833	65850	102420	51886	35344	61082	73915	84006	88072	79905	72354	53672	76161	81187	86691	78823	74352	99801	78412	124289	105878	79973	90431	67466	55895	73095	84690	82894	61408	78643	56758	112324	61068	71306	140828	95220	71978	77635	93052	72172	50382	98436	146951	96718	27554	92613	142704	77275	75501	83921	65342	70534	78931	84303	80460	102631	87960	70879	90494	81613	79644	143399	63308	79082	83557	103583	137439	76258	63271	76866	108187	83988	74195	91018	76695	73775	64114	78251	92372	136251	94906	71535	102911	56460	117359	63906	44366	78257	91384	95407	107691	97010	61996	81620	94501	118385	88357	79283	87375	120152	76485	132293	119384	87652	107436	78582	74573	69265	78201	107711	82608	83466	97221	69166	168642	93970	90856	97680	87709	80123	54843	99292	146398	82778	30750	87853	142437	78369	86350	94676	79926	120793	109749	127573	80559	117588	70562	81868	102475	77966	86527	145208	56725	72482	72705	88236	99884	88527	101492	94825	123061	74337	82087	85267	65040	67868	65496	74311	76111	67043	74921	66141	70183	54925	66563	56214	59932	64435	72520	66982	58792	60880
glycerol-alpha-phosphate	343	243	237	212	551	236	239	290	319	429	304	199	320	247	193	274	454	367	427	430	228	205	258	521	293	269	285	235	350	332	186	185	265	476	237	282	446	1343	247	278	471	197	296	333	316	298	284	334	686	388	627	320	274	192	389	416	474	367	318	267	319	353	401	221	417	266	380	430	351	336	441	398	255	170	284	329	337	436	210	174	313	302	272	253	361	273	348	285	365	328	292	495	236	275	316	281	275	322	488	474	541	406	396	284	628	363	329	205	404	205	294	447	276	316	245	473	252	310	590	333	288	217	255	399	272	242	441	313	877	259	401	387	328	217	343	503	521	387	282	77	402	935	457	271	289	358	763	507	358	270	390	278	272	336	429	368	660	567	373	385	346	366	344	3169	3015	3064	3492	3691	3324	3164	3110	3293	3032	4005	3291	3186	3572	3841	4285	3784	3731
glycerol-3-galactoside	125	129	542	105	220	74	55	558	464	720	610	399	330	651	196	761	611	470	672	773	151	144	283	986	213	262	233	62	338	138	146	159	182	83	420	275	210	139	244	200	328	168	142	86	2023	548	271	717	1135	714	666	264	161	252	148	521	130	652	1216	673	371	518	152	576	1329	422	178	935	220	279	121	445	239	485	584	230	87	130	148	53	263	355	142	411	132	66	97	77	59	157	51	69	67	346	69	132	133	103	113	85	123	142	157	293	113	142	384	127	131	88	77	84	179	149	164	95	114	177	69	190	594	242	207	57	1316	320	427	150	200	81	448	221	135	95	217	213	115	297	96	102	266	158	97	539	48	308	116	156	162	197	255	502	205	360	457	124	102	86	128	108	211	390	139	1289	1198	1569	1580	1578	1338	1341	998	1031	1119	1850	1658	975	1116	1274	1320	1600	1184
glycerol	11445	16934	11524	9867	16556	12181	35609	9942	10765	19451	14335	8486	23016	11048	8461	13971	20326	16500	16533	11009	21223	12903	13258	25549	12109	30240	17400	73653	18049	20635	13743	13261	7569	56589	10144	24130	11598	1807	14970	10452	20187	16434	9500	18752	8930	16501	18719	12671	19375	22159	11884	6213	8261	8747	11029	24203	12898	15618	19349	9885	17160	11159	13579	14862	15169	30916	22559	33744	12330	16859	10862	23739	8649	19592	7765	14683	18017	18863	17326	16287	10411	11497	12660	8467	15213	7503	12831	8736	32421	8212	8795	11996	10582	7375	17611	11155	10444	10161	15664	15228	8857	19417	11223	13775	18053	9366	24657	12340	13187	55440	16757	19434	12214	13327	6150	49832	5622	19304	16479	13573	18154	18057	8447	16481	6137	27774	12039	8437	19970	22148	8265	5837	6314	6767	6892	17398	10075	13823	18238	9243	13606	12786	15480	11617	14491	13549	20839	31056	9575	16456	8339	16156	5751	16069	4969	11408	17439	21745	22360	13976	8625	9585	10275	15790	15579	14688	16248	17062	14766	17352	14903	20032	12275	14731	12764	11809	12480	14293	16588	13271	13803
glyceric acid	791	1264	2090	796	1425	1429	1305	1382	664	1681	1747	1321	1651	853	712	592	1461	2145	2462	2232	2343	998	852	1123	2040	2330	2022	1012	2406	1393	2347	1451	731	1240	1195	1623	2501	2016	1199	1287	1434	467	1174	1176	1510	1351	2230	1643	2595	884	1978	1440	1602	475	3210	1629	1785	1650	1963	1176	1601	2646	1652	1057	1560	816	1259	2021	1832	1844	2326	723	1516	1445	2115	1428	1523	1760	1942	1995	1026	2836	670	959	1718	1374	2491	3378	3083	1122	456	1273	883	2328	1248	875	542	569	1238	1504	1227	1266	1112	937	1037	1992	3752	1713	2127	1408	4047	1642	3766	1688	643	1386	2281	2068	1770	1860	1935	1714	1695	1894	1481	2437	3647	2214	2220	878	1690	2601	2146	552	3157	2254	2107	1867	2546	2835	2389	5625	2023	1519	1422	2081	1320	3308	1612	4101	4985	684	2744	1486	3557	1466	2999	1951	4419	2972	1862	2764	707	3010	2949	2631	3089	3299	2900	3261	2919	3057	2439	2956	2464	2294	2633	3050	3480	2548	2808
glutaric acid	109	114	108	195	270	116	126	252	98	145	59	78	97	125	93	128	61	47	161	103	105	129	122	60	127	157	127	145	47	137	136	120	217	128	49	92	127	74	79	68	105	82	56	97	832	139	63	193	33	96	64	48	115	90	143	159	68	102	39	148	148	100	59	103	46	144	69	73	96	70	114	114	104	59	126	130	89	112	200	100	45	106	99	108	80	169	173	113	224	155	66	145	96	101	63	140	113	59	96	108	48	38	43	89	100	122	49	61	71	37	94	103	95	169	90	171	47	83	256	91	36	94	49	89	622	221	234	161	46	121	50	88	84	44	119	190	82	60	43	255	126	88	134	46	93	59	77	99	39	52	43	65	129	94	78	95	131	112	145	118	56	98	145	104	99	94	68	49	89	92	132	112	81	93	117	120	93	103	94	106	95
glutamine	37714	46790	22431	45006	60851	58925	31252	96311	64379	72382	75616	68491	47260	20648	15675	36138	47448	20258	20915	17896	37552	61869	53271	31391	72165	94638	88825	43592	77048	79793	48599	39646	36926	26391	55425	62149	23153	10952	30906	18465	43333	22369	42455	44045	47005	67006	39872	129076	36087	67615	49980	80558	36239	30364	33736	52759	40277	35479	49413	53442	34231	36110	37903	44457	40621	32732	44840	33959	46061	50229	46453	45574	39197	56458	46102	60021	14995	18108	44693	38627	56696	32872	26941	37954	39456	45090	63504	55646	56317	49808	35748	41627	57785	40293	36250	12081	29410	43168	51359	46055	24842	30249	43063	44246	42961	56749	40179	71325	42828	34113	54341	46198	36878	31589	36095	31924	37176	66110	24611	42342	29178	60175	30283	34111	40779	73967	60001	62172	32072	55207	46017	54074	46843	22842	32231	30700	43821	36039	49154	41005	29740	45373	80220	44597	45937	25961	33948	32497	42835	54657	38913	32547	39667	51219	52217	41245	20763	17903	41685	35723	48134	48956	36965	21361	29407	30391	20715	20779	35349	32602	44386	46002	22965	34355	36489	30558	23128	33723	26383	38426	20569
glutamic acid	4881	5369	5592	6481	5758	7515	6774	8790	4823	5268	5964	6201	9353	8106	6294	3447	4398	6503	6913	15115	7435	6747	9729	5225	8536	4185	8823	4273	3570	2782	4731	7193	8344	17610	2577	3765	21787	11098	7837	5778	6868	2629	10016	3861	8419	5566	4705	6001	13467	8013	9206	3209	10480	6075	7696	3816	10716	4655	4084	5489	5230	6687	3757	5867	8996	7071	10500	5035	11741	8925	4290	6000	6931	5545	5897	3500	8425	3922	5515	8631	5155	6707	6351	3694	8277	7045	5344	7415	6575	8323	5716	4983	3910	7029	7856	6591	8339	4128	4835	8484	14975	10201	9478	10564	9278	8026	4109	4910	7102	3075	3328	4333	4679	8274	7657	17567	2452	2899	17012	7563	6564	3881	7525	5938	8164	6978	5587	5609	18025	4319	4330	3600	7524	6131	4472	6837	7729	4615	4047	2931	12492	15014	5449	4357	7076	4411	16035	8942	7398	8111	3266	7265	4014	4153	4759	2673	12740	9944	6465	11661	4338	4476	5835	6111	6264	6035	6197	6048	6018	6603	6245	6736	5071	6856	6122	5681	5992	6754	6954	6117	5960
glucuronic acid	198	399	359	1344	227	291	460	6162	254	319	331	223	234	793	203	274	405	600	528	253	268	220	2421	264	268	334	1510	261	393	182	591	379	460	300	355	1949	968	216	342	138	435	164	380	257	12644	469	1079	212	471	1065	1445	258	279	315	393	358	228	398	1260	234	453	323	303	557	434	642	449	841	274	286	303	986	299	320	416	586	239	403	284	424	404	408	182	269	407	1412	393	456	666	2190	280	274	353	306	216	591	254	222	383	578	303	216	142	2808	264	254	264	1175	245	260	344	237	584	440	415	323	372	1850	441	498	425	491	479	302	8898	525	968	212	366	891	1048	355	311	462	521	333	300	411	1180	298	415	415	423	500	507	473	276	646	272	340	339	1047	391	296	691	434	245	236	572	398	332	248	310	923	832	864	926	1203	912	998	910	858	769	950	828	841	860	998	1069	900	849
glucose	182442	182786	155985	164675	155446	192668	83347	146826	262307	158145	148563	278480	148244	396883	178949	162026	152890	168446	132677	143537	101549	116551	148596	111278	129372	115870	137873	150606	123760	130532	120936	130403	380460	110137	730200	160523	272871	153346	129942	88457	168724	75792	478784	257828	82277	149407	125368	139549	110316	134442	160398	95317	133430	749106	244296	119480	124805	111398	130871	147917	151003	98542	121111	375076	129547	165803	126182	148037	163982	154388	186693	132184	237241	137325	155302	246556	114630	83959	113274	92164	296339	147723	181596	167106	155606	136533	172475	185506	105417	88073	188058	149781	103688	218891	129507	280138	402194	146211	130640	163840	144773	90315	112631	188096	104794	144838	97384	108590	134748	116079	125437	121449	103631	129203	373237	99416	696670	137884	193325	121911	169645	125597	341284	246539	47622	117309	108950	107816	92586	106985	108815	77954	99091	688724	200419	98976	121790	103905	120675	111064	75012	91788	162561	313878	112377	159306	79937	105199	111243	179042	205619	135241	153569	96837	133155	141068	129909	57178	144769	76691	166394	130535	162253	144653	142366	137094	165875	161443	144460	160092	143141	134635	127480	162104	142273	182875	194270	209604	227640	149854	148645
gluconic acid	146	147	198	180	123	160	107	337	152	345	142	194	203	220	161	189	110	290	221	282	220	183	316	254	295	251	289	224	211	165	276	161	288	183	303	258	622	143	93	141	174	197	176	150	1195	438	283	185	317	215	309	157	163	367	238	245	150	256	217	238	252	156	73	273	166	215	158	195	196	147	121	122	169	171	159	224	94	134	187	106	123	181	167	162	119	72	188	121	44	203	143	174	159	159	141	150	155	186	104	114	172	137	134	393	183	115	212	91	177	265	175	156	229	186	310	64	271	269	218	147	196	160	176	176	976	209	221	94	98	166	321	188	116	388	136	209	112	185	152	213	266	182	74	267	141	295	147	111	133	123	212	263	149	205	163	188	118	118	169	137	93	171	147	197	237	222	388	248	278	316	260	327	189	282	231	193	185	238	246	221	188
gamma-tocopherol	371	181	58	144	110	83	91	736	1016	1372	691	94	500	1661	754	745	605	477	774	554	278	373	587	876	267	132	135	214	110	238	466	184	1200	563	365	246	562	248	249	320	334	221	318	85	520	273	411	196	581	522	1034	300	212	427	107	231	260	471	717	353	497	174	192	164	257	174	179	501	266	481	140	248	118	141	174	64	167	142	65	73	65	102	193	247	481	63	170	72	100	2116	866	1049	616	166	391	819	583	475	392	459	490	220	190	2324	547	132	151	118	367	250	161	299	752	257	4734	489	311	234	179	131	385	160	262	127	166	195	292	102	184	225	1229	273	213	424	192	121	171	195	268	188	297	129	180	144	658	169	312	214	234	345	223	295	152	319	248	190	146	139	283	73	179	276	342	592	553	592	675	717	628	803	716	873	557	651	584	501	588	779	692	611	605
gamma-glutamyl-valine	67	127	73	131	119	39	51	46	76	87	45	83	107	99	67	153	71	85	62	65	92	109	82	88	136	82	68	103	86	113	315	167	71	153	66	76	136	36	32	84	77	218	89	48	62	76	101	77	65	47	45	90	114	70	107	111	77	83	64	99	41	70	43	70	71	127	37	70	66	74	82	123	81	75	176	149	41	258	381	213	73	82	81	95	62	82	57	38	38	63	101	82	38	95	34	70	132	141	66	97	83	102	34	100	47	86	98	83	95	56	45	50	88	66	72	60	103	122	77	102	79	90	76	74	83	60	51	86	116	121	69	104	33	86	64	78	69	118	82	54	52	97	42	44	85	128	115	113	70	125	60	62	52	80	59	135	73	69	97	52	55	62	86	69	50	38	60	26	57	66	51	113	58	76	77	28	56	39	76	49	33
galactose-6-phosphate	44	55	37	70	133	30	37	28	58	81	44	92	86	73	62	101	68	67	56	72	45	63	44	49	71	79	83	71	67	80	43	93	97	58	27	68	67	26	38	59	69	100	22	64	41	121	43	101	38	88	43	65	78	40	69	122	65	52	38	92	48	29	55	87	26	77	45	38	44	10	21	96	72	65	93	64	47	48	101	54	50	57	60	60	52	89	48	40	59	53	70	91	39	59	48	58	44	77	65	69	95	44	27	38	34	78	69	43	75	82	106	66	40	95	53	44	58	87	19	28	73	42	36	99	44	22	28	65	39	55	43	96	52	32	56	52	74	52	109	173	52	38	87	20	50	57	56	60	46	28	43	39	42	69	59	60	35	44	67	49	22	72	67	43	41	96	48	66	39	39	43	47	28	88	57	29	15	18	51	35	35
galactonic acid	142	159	208	98	678	639	166	389	275	341	193	203	201	294	187	201	113	288	254	299	244	228	326	218	216	270	314	236	267	200	330	188	209	128	382	239	636	123	119	193	225	179	169	162	1324	274	277	180	325	196	401	194	180	366	269	303	105	276	183	159	338	170	63	303	198	168	166	225	203	178	238	183	159	176	151	233	165	161	185	145	155	194	168	158	124	362	619	692	258	206	179	299	169	182	170	199	165	186	86	126	198	199	109	315	179	120	204	157	210	247	159	183	189	194	300	77	322	273	242	161	204	233	185	191	1114	272	252	73	94	138	67	151	168	450	228	350	101	192	154	227	146	153	113	339	143	169	147	132	179	122	245	291	156	208	197	173	144	99	230	133	96	156	203	238	252	269	159	313	292	284	324	314	223	268	254	227	194	269	273	255	183
fumaric acid	164	281	238	304	441	288	403	326	201	336	182	323	291	123	275	158	204	186	150	268	235	146	210	168	339	237	275	360	227	267	433	626	146	437	150	238	272	334	214	203	198	188	350	252	641	310	231	617	450	178	225	160	463	167	289	305	294	311	195	33	48	269	149	57	230	278	301	365	201	248	325	308	258	333	236	273	334	348	512	421	202	214	125	170	282	104	167	83	274	248	253	280	259	231	267	221	169	132	345	306	247	314	177	264	222	336	179	162	311	383	322	420	335	606	189	537	202	430	224	392	256	284	401	302	503	338	302	513	396	315	272	165	124	190	48	337	232	324	198	236	370	412	244	314	246	239	443	311	259	268	506	158	266	354	318	353	273	418	331	297	236	264	44	69	117	308	56	235	235	250	345	361	185	239	258	321	236	329	32	272	243
fucose + rhamnose	510	936	800	1079	1066	972	76	1197	670	1138	1114	1221	667	973	1136	925	419	514	634	724	888	751	551	597	961	836	687	799	938	1685	800	841	1450	1109	1002	1604	1240	1027	916	740	761	699	1095	764	4533	765	1877	765	2220	513	924	686	1188	1002	2213	1131	1211	720	596	1375	1142	1404	1039	415	2491	944	913	1021	557	982	1195	874	956	1163	631	900	762	1153	866	856	600	799	663	437	856	151	957	1034	579	1268	578	1206	923	1281	562	1099	998	935	569	379	652	810	663	486	536	962	730	841	524	659	1222	1668	637	1211	1446	939	821	1398	930	953	620	1328	1135	790	3301	859	1730	949	1827	477	673	714	683	960	1859	1016	895	931	603	676	673	1021	1052	564	2347	772	703	742	519	1024	1169	732	601	847	601	771	725	1048	929	767	502	865	667	1101	900	1006	964	989	951	1032	1016	1152	830	1063	814	927	957	1111	1109	930	838
fucose	207	358	406	468	545	1040	520	1853	1201	1119	1159	559	1121	1734	1176	925	1142	1042	1039	1229	1036	1123	304	693	636	460	299	508	551	529	360	511	805	376	562	576	501	328	386	643	1829	346	455	458	1392	301	591	422	722	293	485	306	351	530	905	406	368	295	341	494	513	551	383	327	895	501	344	403	343	450	532	448	294	539	332	373	387	406	420	288	310	552	268	241	355	615	725	529	770	908	1884	1560	1155	372	1450	1651	1778	1227	1328	1638	1472	1299	1117	256	1091	404	218	389	384	486	567	556	388	596	659	401	531	455	323	375	1145	504	553	389	812	454	662	348	611	353	432	475	322	627	627	409	375	449	440	521	409	457	415	253	709	299	264	353	292	432	519	233	316	397	321	414	261	331	535	368	336	891	241	463	381	308	415	472	349	425	388	383	1005	1148	1095	373	433	440	403	439	426
fructose	1336	737	593	308	702	449	420	6871	12875	3304	906	658	653	846	1225	2070	512	1200	612	782	538	792	998	746	924	1670	631	1017	618	1211	7526	529	1035	1136	3085	638	5667	2480	1472	1266	1831	257	2411	5789	5994	933	779	798	2478	611	1862	2153	1477	1463	995	1050	1032	1441	1218	597	1147	1378	978	27086	1146	347	2048	2238	961	2521	28792	1092	1196	860	972	1034	1033	5711	918	1212	755	2748	5173	2129	1167	543	888	594	500	4800	12535	3629	466	1039	703	1783	989	2062	652	812	986	1159	624	727	679	981	1629	1420	1446	1395	1087	1472	7528	1060	1170	1985	3740	1368	1465	1890	937	1443	2647	5892	3625	1212	1058	1077	2062	821	1398	2202	1262	2971	1305	1145	1062	1465	948	978	1008	1801	1156	21021	1361	2048	1082	1895	968	3194	29652	1210	1529	972	1479	1327	967	1347	1562	1092	1116	2531	4856	28723	27785	26924	30196	29672	26769	29703	27477	30538	24303	29118	16431	23923	25458	30001	32559	28142	27453
ethanolamine	1746	972	365	1540	171	311	2374	1220	1007	224	1351	647	200	287	704	575	1439	1759	417	305	1679	1395	370	2020	182	580	670	494	732	585	604	449	478	626	1607	911	2443	912	2207	344	341	887	1070	439	5914	278	817	1335	604	296	783	617	2764	224	3477	675	2109	2551	1431	2048	2082	671	822	627	766	296	857	785	763	2867	369	696	2244	730	3343	672	573	1825	528	2597	621	2058	420	848	734	197	320	281	233	513	177	287	230	3087	257	396	513	265	207	411	286	317	453	428	1702	911	721	3869	1770	435	3558	638	2683	696	404	837	1840	928	1014	3457	327	4171	2673	937	1660	325	2776	2474	3137	396	451	2676	685	1595	4632	503	3584	2806	2292	3164	952	1132	1100	692	1921	2532	1732	1950	1263	3692	542	901	630	1049	3244	397	5092	586	549	3668	2097	580	3092	307	262	121	247	198	143	215	175	175	166	135	219	235	267	243	241	280	231
erythritol	734	506	567	693	232	109	98	1161	605	845	548	555	322	63252	680	678	999	589	721	599	602	478	1097	682	617	717	591	939	472	961	774	36593	939	921	386	1922	1099	821	727	307	806	762	1112	635	5089	768	1044	622	782	824	1181	800	625	497	1027	536	393	1029	948	780	1006	639	2122	1302	827	194	818	551	747	413	977	433	537	837	909	513	535	767	818	296	245	871	596	686	282	406	660	34	498	833	534	695	480	550	1036	58140	383	561	436	529	348	504	485	1028	146	786	560	429	730	629	1116	839	882	37563	684	689	417	1711	737	590	861	870	1004	511	3417	1085	809	346	731	828	1083	714	455	384	780	503	528	714	912	738	832	874	2795	1165	748	739	415	738	726	382	742	362	725	389	799	614	437	962	859	574	277	881	494	2127	1976	1831	1966	2041	1927	2139	2026	2343	1194	1931	1549	1585	1737	1990	2021	1725	1848
dodecanol	396	378	316	428	727	353	471	213	202	215	215	407	169	220	154	207	276	244	203	276	135	226	319	224	287	263	314	265	262	272	579	337	427	275	116	226	432	190	211	216	235	294	201	333	278	253	182	316	210	240	204	225	338	169	485	424	265	281	246	143	46	236	293	39	229	434	152	246	164	312	159	427	239	327	329	350	392	244	303	151	177	277	286	359	441	475	360	266	376	216	200	315	179	485	163	290	98	235	199	194	193	233	164	261	180	262	274	186	210	277	222	249	323	344	281	271	205	249	183	245	201	317	199	66	189	239	280	234	162	274	354	279	176	116	119	182	161	215	196	401	284	322	271	214	265	348	186	281	245	190	187	146	291	306	252	264	44	238	425	210	184	281	116	238	192	199	26	203	214	235	228	236	154	303	155	332	339	335	42	274	203
dihydro-3-coumaric acid	397	1393	421	434	192	106	84	2972	1856	1802	1613	397	1804	2624	1954	336	1770	1775	1392	2053	1347	1864	298	1139	992	444	253	321	242	255	303	449	735	368	59	466	453	606	350	1095	3196	275	544	430	377	358	347	323	369	383	453	210	331	1013	558	375	396	341	417	349	401	483	261	425	372	391	230	413	424	344	360	447	408	443	439	443	243	222	483	318	379	360	252	173	1157	131	150	147	135	1392	3225	2910	1596	334	2616	2794	2912	2038	2106	2910	2650	1816	1794	282	1831	662	494	349	498	353	508	321	343	486	646	334	676	349	360	386	1943	524	727	184	181	526	557	578	469	464	473	434	306	245	340	410	641	450	676	446	389	389	439	353	344	266	276	351	263	568	504	262	404	502	350	390	292	428	688	429	445	374	342	292	309	270	286	264	251	306	299	282	1363	1770	1638	278	278	223	320	279	274
cytidine-5'-diphosphate	64	110	90	145	90	48	54	260	133	104	73	68	111	75	233	93	127	197	178	133	69	147	139	124	116	87	124	113	73	71	122	117	79	145	43	70	255	117	134	124	151	56	161	86	690	106	84	72	204	89	131	77	90	81	212	189	116	103	104	136	101	60	152	116	115	156	103	111	71	76	66	128	61	162	137	91	204	113	161	109	146	120	91	109	213	410	11	106	73	188	144	149	33	152	280	215	205	227	108	219	203	205	138	215	129	188	102	162	279	121	145	113	76	161	91	155	80	196	235	95	43	59	155	181	238	81	63	152	405	105	158	64	136	94	418	144	135	188	115	92	106	136	103	97	121	179	251	298	96	216	102	75	145	93	127	105	421	88	236	129	157	64	102	140	86	83	106	120	97	119	118	58	75	53	96	59	105	91	119	49	54
cystine	3322	5928	165	5005	5710	5744	1277	2430	1854	2650	2868	6378	1543	687	133	2153	1137	157	181	914	1437	2569	3480	1434	6927	8569	5908	10580	9111	11161	3393	5739	4079	1220	4405	8691	2415	120	650	295	6997	1391	7623	3611	6391	8598	5758	5614	1045	8618	11954	5735	3992	5627	526	5524	4096	4612	5522	6579	1714	394	951	4488	2967	1240	3977	2646	5497	5781	4249	4774	4145	8499	4324	6512	126	226	2982	1343	7416	2239	224	6112	10250	6050	6860	7581	3950	2897	4529	7116	5870	9427	1930	2079	2876	5800	4610	2429	2918	3950	4014	6836	5298	9706	8640	5857	3628	7877	10109	9383	5079	6684	6498	3116	4232	9556	2317	9425	2526	8781	7343	4737	5987	9927	12387	6400	8061	6440	12770	6013	7716	5172	4151	8045	7693	9329	10437	5240	1369	4378	7927	5226	6679	7962	6101	5718	6068	8525	5065	5328	5569	9786	9382	5317	3463	3282	7911	4287	6656	7328	5279	468	1674	3098	347	405	3383	2488	4427	4761	1942	3628	3426	2147	902	3231	1677	3663	513
cysteine-glycine	96	191	51	203	473	228	72	432	481	822	552	222	610	268	113	295	277	97	85	262	308	377	302	237	327	236	280	364	408	472	107	124	236	209	195	272	251	62	98	50	220	60	267	444	781	229	124	410	123	308	271	240	242	97	117	330	390	467	249	192	63	77	93	49	164	76	269	335	282	273	480	209	282	156	261	295	107	44	139	135	135	82	87	105	205	167	181	250	223	142	294	376	281	137	435	151	98	233	243	271	150	226	155	155	301	241	179	158	216	229	255	375	115	183	182	253	141	255	62	133	212	165	330	68	531	207	224	177	369	170	150	101	175	133	86	274	244	229	294	98	161	149	216	246	134	202	197	309	165	322	384	206	225	205	255	97	104	46	117	92	144	286	52	35	168	250	18	52	312	235	335	410	134	313	359	206	103	309	49	296	53
cysteine	418	776	748	1161	2619	2265	1379	3114	3985	4907	933	941	1874	2290	121	3271	2096	1260	1275	2213	1581	2734	1580	657	1887	987	1055	1518	1556	1547	1681	989	853	990	827	786	1082	760	1153	1074	1756	143	1284	1036	2537	1550	687	1543	1951	1730	1623	841	1352	495	890	1262	1456	1827	2842	1319	993	1453	1181	861	1708	767	374	1269	457	919	2646	505	1416	634	394	1247	953	1132	1863	1010	548	1726	138	984	1520	1050	2334	883	1529	561	2156	2997	2229	2475	1155	1021	143	2768	2869	1720	1585	1690	1454	1143	2804	1601	4509	1147	867	1620	1955	1918	825	1427	929	562	907	1656	1279	1420	1124	887	1069	1116	1543	1296	1579	1857	3282	1503	2086	2787	967	203	2676	1847	2082	1726	1552	682	1761	1339	2256	1793	808	2092	1004	1094	789	1910	2246	771	876	904	840	2257	1652	728	1033	569	970	1587	1118	1605	2301	2531	2078	1578	2371	1960	1283	2003	1684	2049	2607	989	2899	2117	1306	3260	2372
cyano-L-alanine	124	84	194	214	282	136	162	157	91	249	46	152	146	32	59	43	59	77	117	97	88	98	102	23	119	55	118	142	123	142	365	256	112	207	45	55	72	32	52	30	89	104	37	46	58	153	49	188	62	37	47	71	88	55	207	239	103	82	49	117	65	104	128	74	61	61	35	60	93	53	143	45	66	158	38	28	45	421	424	407	19	46	86	47	54	141	162	107	74	74	145	203	49	112	86	278	96	98	83	55	147	49	80	77	101	90	61	56	56	72	132	64	325	281	111	156	40	88	30	76	68	210	28	37	117	138	143	74	94	59	56	105	65	80	47	74	66	57	49	150	98	93	55	55	86	78	48	87	45	58	86	43	65	39	45	59	54	596	408	439	59	55	78	91	66	83	119	44	75	74	107	55	16	48	80	84	64	77	23	77	24
creatinine	7146	4028	2800	2464	2470	1798	696	5351	3246	4910	5918	4080	3456	3796	1800	1761	2623	1384	1102	2704	2869	2369	5592	2648	5055	8918	4919	6431	5502	4008	7883	11289	3595	5110	2389	4806	6084	2193	2337	1068	10475	2684	9476	3540	91984	8417	3527	6717	6708	4265	6299	4381	4694	2898	4714	9095	4031	4809	5624	2762	2357	192	915	4452	7571	5892	6304	4236	8098	4214	5175	10155	5796	5080	3065	4023	2427	2586	11302	8187	2313	2901	1664	9053	5725	4612	5341	5104	2087	5781	4552	7887	6946	4161	5782	5212	8193	3663	5261	7689	8262	11502	6804	6921	8700	6508	7888	6428	6072	6742	6701	6738	14525	14726	5121	9012	3245	6536	7935	5123	2746	9156	8156	4976	60277	9134	9872	6642	8510	5164	6644	6371	9807	5441	6567	11276	6898	8128	8697	4706	5921	4421	6494	8516	8022	7365	7247	5723	9942	6547	8964	14209	7720	10728	8060	6644	3905	15645	27736	14697	4889	8415	3857	2064	3397	4659	2174	3240	3532	4336	5752	6971	1839	4641	5318	2118	3519	5565	4121	2830	1700
conduritol beta expoxide	140	204	294	175	354	286	92	126	114	197	211	388	228	110	372	125	855	177	269	418	444	141	174	234	395	462	99	250	583	1697	261	296	132	147	70	1157	556	1830	176	166	340	190	121	397	1412	491	181	128	287	86	564	195	166	57	498	305	271	838	712	155	373	877	1842	305	312	193	88	372	570	199	738	120	949	206	332	734	136	1208	168	233	468	819	172	164	148	252	406	381	55	116	209	280	208	420	298	158	388	86	857	142	425	452	97	184	214	355	440	182	673	218	821	1670	131	185	147	112	43	1211	1652	160	192	245	183	403	1109	256	265	124	414	138	414	163	241	34	512	376	240	865	869	85	318	979	2727	286	393	604	160	336	530	197	783	136	853	218	366	595	221	1185	275	213	377	795	147	351	277	368	432	410	379	448	377	463	269	293	247	302	350	397	432	374	350
citrulline	484	499	377	487	359	488	319	332	420	623	576	747	373	425	208	442	430	394	345	528	229	695	570	516	443	634	494	407	771	663	1530	848	334	668	313	535	453	165	276	311	1022	726	272	390	438	744	719	956	482	496	494	388	991	532	475	727	393	559	727	729	573	318	361	652	310	601	485	383	833	332	746	931	763	858	866	700	223	367	1494	919	595	460	483	576	596	677	630	600	384	454	559	677	610	896	711	509	824	961	640	1524	962	591	653	744	768	681	459	774	597	623	837	646	1920	964	562	974	370	1024	753	505	496	2743	419	417	693	622	793	625	299	419	500	545	695	629	717	1050	763	778	1107	1325	645	850	966	771	829	860	701	674	825	572	1008	1042	1043	805	1030	674	540	2056	3078	2079	740	643	885	331	378	426	262	247	543	312	467	627	361	364	379	347	287	442	327	434	305
citric acid	13381	18070	10519	7967	30538	14307	14176	11299	15208	24870	18137	12739	10826	12128	18746	15169	10994	19458	14834	17477	16939	11684	18698	26220	21084	18402	20092	28649	23844	22291	15054	12116	10856	19931	11864	22065	17233	8206	14490	9337	7885	16436	19931	16627	25829	19670	21480	21631	16373	25185	15558	14256	11463	11441	22110	23491	7692	20441	15253	11852	19995	13127	12191	18832	20086	21997	18607	28456	14099	20499	23825	12702	14428	17152	15150	29164	18024	18774	14797	13770	12774	14926	15031	7397	10224	4644	18389	8104	10514	3489	6190	13031	7460	7581	5716	6254	9115	7840	5290	10133	8309	7068	5006	11387	13128	11259	9541	9092	10243	13347	11442	9919	6316	6268	6387	11191	4880	10911	4186	8566	14327	13250	10575	8044	10138	12340	10785	9768	5409	13743	7755	6364	5074	5538	10117	12296	3431	12437	7490	4393	4219	6681	7563	9385	9740	9340	7299	13880	6378	11500	11870	7467	6619	6998	8016	13054	9666	10660	10236	6542	6148	8179	7654	16360	15884	15055	17074	16764	15144	16780	15104	17121	13832	16622	14380	12759	13998	16018	17537	13981	15149
cholesterol	27729	23086	19203	17924	43140	21887	25104	93849	78534	84860	75768	19130	56387	93372	71614	132895	84763	109161	95371	103779	40123	75738	17332	230337	29947	29475	25588	28035	28148	33064	8203	10267	15719	24484	50543	42334	54656	17927	70308	70646	90863	33255	23155	19797	112217	107220	106854	118018	142230	109427	94519	61838	39479	38879	36141	98822	73444	109008	139322	90176	72838	79376	38788	24699	133741	26188	26723	113116	44384	82988	25460	26788	18060	24637	30547	20605	28876	18860	3037	2272	17181	25296	18592	29362	73826	37030	42233	28397	39193	57366	65558	72254	61136	19766	64183	51785	48568	67991	82641	109582	72769	41845	28324	23049	73559	21474	34689	24698	40894	29890	43886	30503	8909	12431	21717	31784	29814	33189	12550	15738	105245	15407	23211	23993	17600	22163	32886	28009	31655	25908	19180	36311	15632	39096	44390	19274	26069	15567	37438	33372	32877	24937	28699	16927	33442	52784	37285	42782	27357	41057	33724	30938	33291	58497	72787	76961	16658	12268	23999	6633	55366	79101	45183	162316	157937	169875	185102	187797	162028	188888	164537	228611	202011	227193	206968	185772	211204	237809	169178	140755	148039
cellobiotol	102	24	187	191	315	49	221	229	110	181	218	79	203	190	129	70	152	234	513	354	160	72	340	288	339	83	371	218	264	167	90	102	183	229	110	140	694	1457	198	110	92	60	137	285	1408	92	89	114	482	221	681	119	306	94	700	115	707	624	119	56	50	99	118	192	413	245	137	309	249	180	236	171	189	140	144	181	250	53	49	50	65	273	157	54	75	98	165	74	133	120	131	64	45	160	115	62	101	64	56	126	194	277	107	77	84	224	71	301	54	78	134	61	131	88	86	86	94	59	107	131	120	96	106	69	891	156	66	184	105	65	122	70	153	127	134	69	145	89	129	305	190	158	122	100	140	84	161	605	85	52	41	218	59	167	111	48	73	76	124	76	39	83	47	253	167	190	35	198	252	236	259	171	135	189	117	153	202	191	41	172	195
caprylic acid	779	831	702	737	1173	764	695	574	534	694	611	576	569	433	438	941	563	665	503	548	423	524	462	690	762	731	1123	568	606	715	919	1184	502	751	408	1003	1106	540	709	591	764	521	762	509	1034	684	788	1067	802	537	635	364	888	376	1492	1059	825	435	904	503	805	642	593	713	773	648	454	1145	524	486	459	732	567	711	1341	599	744	712	546	626	470	583	578	505	627	151	141	700	904	470	501	510	300	439	538	953	473	672	622	928	667	595	344	384	541	466	480	555	918	604	658	668	739	640	219	666	476	668	402	479	554	1337	639	31	356	382	980	669	310	483	1047	931	765	243	60	908	415	566	638	111	687	588	612	701	792	488	670	835	813	398	434	451	612	571	688	597	585	474	772	518	484	642	63	665	626	631	662	608	569	670	545	727	700	734	607	504	511	472	684	483	528
capric acid	1111	1571	1315	1122	1727	1317	1215	504	483	1158	1827	788	566	566	599	1236	603	1210	644	512	1807	454	596	1646	660	1370	1318	1596	1349	1502	2201	1929	570	1688	1055	1455	1254	878	1171	791	903	1295	1321	1044	1337	2125	766	1604	1095	861	920	580	928	1154	2837	1911	1576	1161	1353	1139	1274	869	830	730	1024	1780	878	1766	1030	908	1385	1052	1342	1593	1534	1923	1498	1795	1416	704	788	929	1134	978	1262	840	1532	1095	1277	548	844	952	1191	830	880	1563	719	639	886	1770	841	1515	380	1017	2393	724	930	851	2356	1778	1301	1788	1690	1268	687	1375	730	1244	1192	978	762	2352	965	64	762	1067	858	917	739	946	1017	1153	597	913	1781	915	835	728	1513	1272	1014	946	1579	1038	1254	1449	1020	1314	884	800	859	785	991	1540	944	1428	1348	1355	2223	1378	802	1444	100	860	833	826	1123	1061	1018	790	1026	875	828	1057	921	823	881	942	1155	896	901
butane-2,3-diol (NIST)	366	554	467	457	12351	15259	15451	160	359	596	192	367	269	237	192	132	294	247	397	312	173	460	225	183	231	359	428	293	812	370	483	564	472	2488	452	908	167	484	301	431	270	178	177	400	562	197	131	2226	329	394	439	262	449	372	915	408	575	989	239	253	412	708	22450	147	162	605	604	200	289	197	566	588	392	478	1048	656	256	1383	750	607	450	579	363	280	261	13545	13125	16508	23690	273	290	462	329	486	389	222	203	219	273	332	307	206	183	398	255	487	459	353	826	165	1402	348	507	713	456	6890	433	1145	295	292	169	177	242	485	706	723	796	4173	285	218	491	258	420	336	670	347	550	1058	299	528	295	1769	57446	342	139	303	351	366	329	396	566	192	526	447	689	379	141	2687	427	570	294	1210	354	115	178	212	187	181	107	99	147	130	175	193	176	150	227	114	165	226	226
beta-sitosterol	98	58	95	104	134	59	85	82	99	181	88	54	136	144	88	165	105	64	52	72	91	130	77	125	151	92	112	97	119	127	64	72	66	80	45	132	112	41	112	126	164	91	87	101	352	146	162	189	65	92	171	186	45	85	130	146	129	139	276	141	93	54	112	83	599	90	71	63	57	106	90	53	81	210	155	66	146	30	72	46	79	83	106	74	123	133	104	50	94	120	85	184	68	91	103	109	76	100	155	134	80	71	66	31	113	116	44	98	99	103	141	97	89	166	61	72	104	90	50	53	138	52	43	62	116	101	123	56	93	58	109	96	66	84	134	116	71	92	119	186	65	120	93	75	468	97	64	113	44	69	60	67	101	336	121	233	58	69	144	52	79	131	155	226	174	245	280	240	215	217	215	251	239	220	215	188	235	208	215	247	132
beta-alanine	707	164	740	312	260	221	50	126	58	144	224	149	157	82	430	196	168	273	188	187	185	305	179	177	256	263	329	95	176	142	148	209	295	267	71	260	484	501	223	141	343	104	91	179	100	115	122	138	259	135	203	160	1116	121	430	307	318	251	176	143	252	242	145	267	213	147	154	106	182	255	185	938	421	654	318	285	205	257	139	199	188	251	53	1017	266	475	495	369	255	148	113	78	152	219	135	85	856	301	21	194	226	320	281	300	403	226	272	265	250	202	287	266	147	359	211	228	200	297	500	299	179	198	198	325	456	164	127	193	240	221	233	236	940	147	508	460	284	520	324	592	770	408	298	431	259	270	337	185	349	617	123	1900	567	699	454	93	348	370	223	245	82	450	91	188	220	108	234	250	167	208	137	101	224	192	98	175	163	104	154	163	145
benzylalcohol	461	416	561	680	152	344	197	2950	668	846	477	375	206	282	732	937	915	482	783	744	359	675	2540	1316	599	795	999	810	740	462	1934	978	815	1088	153	732	606	662	1034	803	1342	1230	719	383	3866	925	102	851	717	1110	1847	1026	649	1086	1424	830	547	1695	1496	828	2102	397	903	430	515	912	1203	497	402	276	414	944	389	833	1156	4294	686	1501	1303	1196	332	713	306	535	480	333	220	394	195	6059	442	1100	657	594	536	767	832	1628	1227	628	967	467	1121	6037	2363	1327	886	1139	620	1379	1314	339	4555	2093	938	1329	179	1993	1452	3095	896	2741	1116	223	4967	857	1308	600	1138	2770	6031	2343	599	2300	1522	969	672	4744	3458	3129	201	714	3468	337	816	1329	2799	573	464	370	159	1300	681	840	1777	8535	977	1602	1348	1766	500	1869	159	440	976	574	752	934	642	644	576	407	619	608	454	452	572	437	494	584	661
benzoic acid	3297	4296	2252	2778	5083	3279	2785	2198	1953	4196	2099	2800	2159	2142	1815	2947	2581	3077	2600	2191	1586	2701	2180	2703	3159	3036	4650	3015	3363	3308	3569	4119	2804	4118	1855	3816	4703	2223	3543	1902	2154	3057	2662	2581	3684	3481	2044	3420	3521	3086	3067	2273	3795	2938	5360	4329	4105	2555	3085	2880	3082	2348	2741	3228	3028	3571	2203	4302	2654	3336	2920	4530	3057	5137	4463	3388	2730	3316	3882	2111	2064	2433	2679	2284	2584	2032	3216	2850	3374	2377	3250	2573	2305	3221	1909	2854	1535	2466	2210	3159	2269	1668	1853	1948	4388	2300	2528	2886	3349	3211	3415	2816	3310	2934	1701	3683	1770	3813	2180	2241	1896	3394	1866	1999	2356	3813	3311	2598	1633	2724	3438	3050	2375	1882	2478	2444	1946	2275	3056	4255	2915	2670	3008	3004	3355	3085	2361	3487	3162	2081	1849	2717	2890	2979	2758	2729	2085	1951	3256	2399	1935	3669	1935	3596	3987	3103	3467	3543	3123	3596	2964	3622	2748	3280	2914	2441	3187	3247	3468	2652	2701
behenic acid	142	243	108	280	100	106	94	203	335	247	419	278	336	567	344	384	176	182	111	256	47	281	201	308	410	304	329	189	150	229	189	125	316	189	329	215	425	58	278	261	346	92	72	106	332	453	263	252	208	87	85	186	97	156	404	325	83	391	478	127	94	203	200	79	94	192	286	204	440	300	269	189	164	230	312	294	149	226	234	72	609	291	195	307	148	96	139	118	67	523	471	153	551	335	118	135	874	402	484	556	717	416	504	295	409	380	305	172	259	230	141	429	157	356	410	189	273	277	401	129	26	187	243	57	156	215	499	332	496	257	165	129	78	245	140	202	280	249	424	304	359	442	263	301	154	519	412	334	516	361	210	384	106	201	131	90	78	46	142	95	257	446	71	220	159	137	80	167	161	139	87	123	112	122	163	123	150	112	187	229	103
azelaic acid	60	58	75	146	107	52	37	106	106	77	57	78	110	67	85	133	170	202	60	131	111	96	78	101	56	94	123	77	106	111	166	200	72	75	48	71	131	48	107	85	237	106	54	69	137	77	105	138	129	58	94	121	99	101	197	119	156	119	103	127	62	119	114	55	84	97	77	86	89	50	62	183	112	22	83	111	148	192	123	100	56	71	54	341	75	171	88	358	308	377	226	268	128	136	87	155	2035	292	61	2701	242	271	232	1573	617	411	263	210	522	279	173	264	257	381	264	310	78	103	5969	128	46	181	53	263	213	214	303	247	573	147	229	276	183	192	169	122	218	253	192	81	485	574	227	62	205	173	845	206	180	42	69	284	182	83	273	166	1307	1229	543	602	107	138	194	121	69	49	59	87	75	96	47	76	103	93	34	91	129	86	58	102	14
aspartic acid	588	735	663	1107	6427	2417	805	514	450	674	767	658	770	769	652	443	797	824	946	989	352	688	1332	744	1026	383	775	793	341	334	990	498	814	821	253	394	2703	952	784	743	2742	322	709	556	818	660	652	603	1203	879	1055	380	1336	508	391	397	1701	824	471	645	880	944	384	359	1254	455	1062	696	852	908	642	855	561	287	421	237	725	861	937	892	691	1222	676	1825	3177	2941	2783	2380	3494	5257	2325	3144	1729	3332	2812	2707	4088	4137	2934	6399	5474	4561	3012	4322	6445	1901	2270	1396	4540	2098	1694	2211	1439	3517	3059	4784	914	1399	7252	2973	665	1850	2147	3479	4426	1620	3969	2436	6044	1920	1761	2153	2126	1676	2547	3658	2873	2868	2209	1627	8931	6721	3481	2067	3907	1514	4990	4707	2420	3681	1559	2196	1682	1478	2556	1118	5752	4483	3020	5080	2003	1851	1819	658	1054	726	535	661	685	709	774	707	578	741	672	794	738	802	687	716	699
asparagine	2194	1837	1223	1416	5501	5409	3114	4050	3580	3207	3372	2686	2392	2236	1287	2071	2108	943	1240	2134	1275	2486	2677	1879	4095	4144	3000	2693	3376	2990	2598	1976	2229	1636	1505	1671	1462	1084	1889	735	3085	1322	3432	1765	3440	3731	1305	3844	2490	2614	2203	4068	2787	1087	2245	2294	2752	1927	1795	1794	2370	1852	1076	1403	2570	1585	2993	1905	3715	2444	3272	1918	2806	2270	1658	1755	1455	1745	1701	1393	2835	1531	1930	2934	3150	4686	4661	5804	5569	3199	3171	3571	3311	3293	2784	2206	3573	4350	3851	4055	4540	2989	4106	2878	4822	4201	3778	3663	3077	3033	4225	3358	3110	2594	2966	3145	1700	2593	3446	3654	1341	2748	2837	2539	3334	2574	3491	3555	3870	3016	2234	4645	4289	1341	2767	2748	4003	3025	3158	2096	3299	5040	3730	2424	3221	2758	4225	2737	4174	3897	3875	2288	3676	2703	3439	2466	3422	3108	3082	3195	4109	3363	3754	1482	1738	2071	1477	1409	1990	2235	2742	3409	1306	2348	3114	2068	2195	2770	1913	2049	1555
arachidonic acid	399	607	227	465	983	389	505	409	549	550	584	552	574	434	424	463	536	1091	648	484	719	420	557	768	622	599	793	1175	499	856	615	480	408	687	270	706	1118	364	496	407	555	408	430	474	527	543	541	475	528	1035	727	205	435	282	683	805	353	638	788	644	455	300	420	391	976	955	334	898	542	580	352	359	385	532	318	414	409	1467	421	512	358	495	258	318	1055	633	1034	355	622	685	412	438	480	529	847	1067	621	472	434	1291	721	922	419	380	928	596	579	511	988	997	655	704	519	582	547	1024	269	630	2110	746	562	413	306	639	411	811	699	396	819	650	463	300	305	297	557	855	422	730	747	741	784	565	539	415	1165	704	597	837	695	334	276	331	375	733	424	765	639	1230	956	583	290	746	275	4743	4288	4552	5449	5522	4852	5294	5216	6226	4401	5602	4575	4107	4591	5271	6178	5111	4923
arachidic acid	2505	1492	1561	1971	3070	854	1062	2288	4993	4813	3002	1439	1487	2122	1619	1416	2270	2824	2201	898	1241	1829	2307	1409	3845	1738	1975	2312	1039	1692	2691	1411	1423	1705	2149	1906	2108	963	1680	2906	697	5175	1887	2076	1624	1158	1969	4710	2418	2087	2304	2625	1892	1699	2781	1870	2010	2407	2092	2518	1822	1659	1649	1754	2527	1250	2569	2525	2504	1883	2097	1821	923	2867	2767	2768	2171	2120	1277	444	798	1767	854	1008	1013	1171	1058	814	1308	803	984	1416	799	911	1256	1676	699	685	731	1092	755	711	684	595	806	766	761	728	2491	583	1040	933	581	847	761	1030	523	806	653	1093	2025	716	577	903	917	717	879	1000	559	1267	1836	1077	1063	556	966	587	756	823	1237	2125	952	578	913	651	991	699	670	1195	832	698	537	859	1182	1515	1052	1241	737	598	1024	522	1159	1297	823	1683	1732	1789	2021	1733	1957	447	1775	3497	1737	3433	3652	946	1343	2690	1769	2425	2191
arabitol	61	208	238	155	222	144	130	240	130	127	50	145	163	139	57	102	223	90	114	109	101	114	187	48	60	21	329	179	193	114	197	199	35	162	89	311	150	108	70	82	156	86	144	82	1156	269	212	150	142	61	252	137	105	65	218	305	138	166	194	145	173	79	125	218	163	184	128	158	129	133	170	198	108	222	272	148	67	175	223	99	78	129	121	44	129	174	181	147	142	137	122	145	45	132	95	97	79	77	230	134	99	80	54	242	145	118	179	153	169	70	234	185	219	236	135	200	65	214	190	131	104	151	178	18	799	174	237	189	203	148	203	116	69	126	240	150	183	181	170	73	68	92	265	214	98	204	66	180	144	144	111	86	124	84	232	103	69	164	171	109	52	119	160	56	101	130	139	126	110	144	160	144	134	67	100	87	130	179	128	31	94
arabinose	181	191	208	229	225	136	271	430	279	174	244	224	300	248	294	239	299	268	231	141	245	135	326	271	205	265	244	388	355	209	255	284	244	504	285	314	1263	240	251	219	144	302	287	188	841	364	357	488	392	126	265	258	198	93	416	297	103	122	241	80	205	266	396	327	297	544	227	220	150	233	300	233	245	308	415	340	197	308	224	298	194	200	247	169	252	248	272	172	172	436	237	239	97	228	213	231	194	239	182	254	179	159	183	268	242	105	148	200	201	429	380	276	44	111	266	245	171	228	205	231	95	298	219	175	624	267	280	344	223	181	461	181	241	169	276	402	92	165	229	129	255	214	396	315	262	262	151	172	332	206	173	142	163	237	390	178	176	133	239	242	157	79	126	224	257	289	283	264	171	282	294	218	257	137	256	193	258	255	298	265	179
aminomalonic acid	751	1061	881	626	1155	1431	1622	655	583	906	555	1372	696	490	1111	1388	1724	1894	1816	1333	844	1294	1050	1992	1625	617	1140	801	1599	1681	1038	1104	759	736	1593	1142	903	776	1192	888	1096	1475	451	1880	780	677	1699	1185	1093	776	1452	2509	1674	326	1145	2391	1288	1703	2068	1758	1565	1617	1442	1230	1541	1730	1171	1467	1131	1288	2800	783	1538	1282	1438	2374	976	1374	1051	2070	1281	1355	1571	591	812	619	921	694	1044	477	403	629	516	933	578	291	678	685	1341	1320	1036	489	441	547	1157	620	442	607	956	507	1387	1172	446	534	625	680	459	645	798	493	1858	511	431	1246	483	698	812	832	1076	387	457	1292	610	300	494	1298	851	768	970	553	1040	1131	1325	720	936	795	815	783	691	890	1366	404	531	877	814	1062	883	1472	1246	1290	587	855	853	1894	1751	1450	1904	1839	1630	1783	1337	745	1421	1303	358	1381	1370	1215	1894	1715	1801
alpha ketoglutaric acid	277	472	306	344	387	455	383	433	304	396	386	325	248	376	419	205	495	406	295	445	503	453	361	323	430	344	448	442	298	433	466	632	201	920	251	623	381	2282	448	292	143	330	614	384	790	295	342	572	550	396	341	295	473	352	448	439	311	315	342	308	292	543	343	332	407	466	860	456	403	620	485	477	505	491	394	542	583	565	453	734	322	219	359	147	239	131	136	100	283	196	212	289	110	136	227	228	213	176	305	130	229	228	312	156	107	291	81	148	166	266	92	128	162	403	202	400	55	99	1147	225	376	177	321	148	6	261	130	243	292	164	99	124	96	229	46	144	211	316	107	134	388	86	111	220	306	154	388	199	189	136	169	208	235	207	88	107	58	170	137	119	87	112	256	308	361	264	287	282	247	263	289	242	249	343	199	273	280	337	316	275	264
allantoic acid	55	55	72	117	195	70	47	124	51	137	117	99	53	53	78	54	56	87	69	162	72	18	47	80	60	79	83	87	83	51	46	100	85	49	53	51	110	41	46	47	73	89	127	99	86	160	61	39	65	55	77	129	61	138	84	86	101	123	58	59	62	36	76	94	93	77	37	53	48	105	60	111	34	191	68	121	68	30	78	54	48	38	60	41	65	102	72	69	50	70	55	109	56	194	43	54	42	112	31	57	134	69	72	37	53	111	72	47	97	53	50	77	27	64	87	93	151	65	25	31	41	54	92	37	53	102	112	79	27	61	46	148	78	159	50	38	38	41	54	134	152	75	66	48	62	43	49	68	74	32	69	33	79	94	80	67	43	54	117	45	48	74	24	60	62	98	53	77	86	50	189	55	46	109	84	158	37	28	62	77	45
alanine	119173	111089	117095	72672	96672	120552	118700	261047	199802	129385	153123	108193	65429	99596	82350	154421	195335	113187	86213	132608	149561	177757	124400	154381	150131	145288	136903	122300	146729	107152	177012	160738	84160	103696	119883	91523	129636	89789	129568	91428	143824	69985	199806	116155	98926	127816	84624	115448	174207	183623	158845	134565	144898	60031	125885	132589	160494	145951	94689	122728	114079	153235	69662	122207	92882	117038	170275	151288	174789	149640	150197	123141	128273	103917	105558	119730	169467	130052	109059	140905	119055	150507	170945	137635	116944	102646	105887	130617	185433	192356	216244	142751	119464	127773	77027	111089	111608	181026	201737	147268	154176	156395	167896	117812	162857	183448	147613	133098	141512	134982	181032	110870	203153	184945	87229	114536	118712	91209	137629	148935	106947	159395	182017	121861	80368	140651	120327	108958	163126	194553	123644	161056	152508	64087	121529	119752	145417	167686	116770	156330	140777	183654	114024	119975	81182	116562	134274	122420	140218	188126	168719	95414	127198	101905	99732	103125	184087	148061	143475	155539	120491	179051	181047	81518	125754	118260	108105	117930	101075	108413	103605	113744	92283	115165	111990	84731	91749	105189	95291	95559	96465
adipic acid	349	288	224	399	335	233	241	278	275	570	218	209	411	189	383	208	254	657	267	1262	164	250	393	219	214	589	175	832	290	288	1229	320	243	974	99	922	463	353	498	1913	277	182	196	236	2018	153	1056	1190	1159	697	774	1001	213	566	317	1081	1027	529	198	1590	602	142	783	753	284	266	505	821	193	1179	281	582	562	335	295	233	208	518	455	192	161	159	172	250	197	256	350	281	308	282	204	528	121	259	383	628	404	179	198	391	260	181	138	307	451	186	223	185	411	296	158	344	388	309	110	252	109	174	462	185	954	216	103	240	405	102	218	184	203	600	261	286	199	130	229	407	181	364	196	392	306	287	167	156	350	193	188	176	222	145	197	145	250	271	382	225	232	384	418	216	188	308	249	573	578	425	521	490	492	486	363	523	421	533	450	451	424	565	542	516	427
adenosine-5-phosphate	75	116	255	51	662	672	750	382	82	204	361	194	998	175	192	95	296	484	535	513	289	193	594	513	289	137	432	588	290	129	66	135	520	409	65	233	1680	1085	413	355	54	104	205	507	361	200	257	154	1417	395	848	77	358	74	501	136	1237	1253	116	195	220	402	255	312	993	140	370	611	558	307	149	111	321	70	137	150	291	81	68	99	109	453	250	77	39	1092	1262	758	1111	129	42	62	46	75	58	53	27	54	67	77	86	36	31	506	39	49	84	46	43	77	66	58	65	83	75	90	68	82	34	72	203	84	72	32	9025	81	45	73	26	67	72	99	39	52	72	54	42	35	71	63	72	32	29	56	63	70	35	57	50	36	31	74	61	44	88	80	36	60	71	43	44	75	37	232	222	224	237	247	213	305	265	328	213	248	134	301	318	371	276	309	297
aconitic acid	201	165	63	89	422	148	184	158	204	199	228	73	133	181	224	115	46	104	74	143	75	124	175	280	225	94	143	269	168	59	193	96	59	203	106	195	162	113	187	28	62	41	241	170	890	137	155	241	261	289	235	155	50	152	100	134	51	228	156	87	162	66	75	168	177	211	183	249	61	169	234	98	164	127	79	84	136	165	123	104	121	63	54	285	63	142	146	107	162	96	37	95	73	98	42	61	133	91	96	46	73	78	49	34	87	54	88	55	95	93	54	51	31	86	79	108	46	81	34	46	95	89	140	87	443	53	46	19	38	50	115	74	52	63	49	110	57	103	45	54	7	62	96	81	65	100	81	72	61	33	172	99	37	58	95	83	46	54	102	95	30	130	72	203	182	173	228	214	213	255	213	279	152	222	244	164	207	190	165	169	143
acetophenone NIST	1021	1022	412	678	3801	4335	6034	702	1218	1632	1091	802	887	985	817	1148	1297	1559	1017	1540	941	1750	540	1213	403	707	756	822	912	686	1193	1904	748	1055	371	810	1537	553	745	1155	1175	1529	450	803	578	568	344	1031	686	467	553	617	615	639	971	1423	638	685	794	1103	1032	494	612	650	590	936	489	564	407	252	591	842	463	588	411	986	920	466	1382	833	405	518	532	928	574	1605	272	373	401	800	1359	1268	725	773	1112	1146	1090	1248	1109	1715	1462	1003	853	394	1157	828	511	465	1009	753	607	600	1222	1032	412	802	628	538	574	864	950	1366	522	162	677	614	914	625	557	683	752	492	407	435	519	752	558	579	709	1502	518	482	864	321	694	605	397	352	462	296	353	472	506	775	587	695	473	1093	2186	862	642	713	505	482	641	649	338	865	584	366	596	612	671	500	448	277	452	626	214	352	575
6-deoxyglucitol NIST	2340	1037	781	794	1528	1042	767	465	560	996	538	1831	458	396	726	683	492	1051	687	371	508	545	1754	520	2538	1654	1157	2019	956	2019	2915	746	2448	967	392	1115	2813	481	792	743	468	664	742	1337	1354	617	1473	2260	2411	1500	1515	1746	2062	671	2341	4414	1472	616	1175	1552	1880	603	1459	1736	2039	2715	966	1214	1133	2835	1315	3189	1151	1367	1818	1158	881	1728	2419	1212	1238	1871	866	1916	1052	1099	1113	746	1026	595	650	562	391	1879	979	2324	375	805	1140	1173	885	407	437	1508	947	1670	2315	786	948	721	865	598	843	1670	1266	1167	546	815	909	1561	590	2131	1293	1420	2150	920	1717	1216	1269	2656	1389	1699	1373	679	2048	1616	1568	1354	1327	2263	2338	794	1505	697	1038	888	901	1231	1234	1998	2511	1581	4771	2551	2723	2095	769	1418	1964	935	1042	1066	924	2241	1959	1931	1413	1436	1250	2325	2412	2413	1344	1388	1134	1780	2015	2207	1661	1604	1496
5-methoxytryptamine	131	103	209	250	230	120	45	220	99	212	383	174	962	78	221	94	86	606	340	482	33	83	729	65	361	96	366	551	302	157	38	95	491	145	41	172	1080	285	371	95	834	164	72	78	275	121	183	103	387	66	705	83	136	83	614	66	1198	980	63	84	274	83	181	297	594	80	67	532	418	295	195	80	293	74	178	228	288	78	136	32	54	457	473	247	408	389	304	159	396	197	431	453	281	443	810	49	246	573	38	489	385	35	56	552	29	428	473	277	156	459	376	261	317	79	617	101	294	184	132	324	208	207	36	56	292	166	586	393	157	90	537	194	75	216	45	665	392	587	163	142	433	160	376	462	598	505	58	703	319	137	550	457	431	562	506	286	33	119	232	47	274	488	832	185	395	170	151	146	211	187	192	368	229	435	468	292	360	293	179	137	204
5-hydroxynorvaline NIST	225	352	323	372	309	687	105	350	206	167	126	201	165	98	102	154	159	78	322	146	126	176	1103	253	116	94	409	184	408	238	115	271	307	222	141	334	83	142	598	113	99	92	127	252	149	216	183	306	65	139	136	464	145	146	384	346	116	410	305	196	46	449	336	71	121	72	153	75	208	216	546	186	258	213	330	547	209	316	350	151	134	386	237	147	237	80	107	522	58	146	127	178	72	234	74	131	187	168	152	175	121	134	127	908	296	197	66	434	214	175	403	251	139	187	155	232	130	321	131	674	103	368	74	201	197	202	238	237	124	106	106	385	133	96	70	253	139	315	212	142	128	415	352	357	72	134	71	96	127	196	330	212	261	141	321	470	41	376	451	189	163	442	78	193	171	226	31	167	166	215	291	179	148	206	173	242	199	287	23	254	218
5-aminovaleric acid lactame	73	669	175	199	240	274	173	209	260	266	472	321	311	112	57	52	185	102	415	254	88	345	301	46	343	200	486	598	457	480	124	224	405	626	69	86	102	81	157	45	58	79	33	461	338	279	41	736	222	481	310	250	111	479	519	919	360	399	118	231	162	110	1600	47	33	582	42	94	68	98	255	68	168	493	151	78	56	333	489	60	127	113	42	56	112	456	185	264	633	459	254	304	388	393	405	117	44	38	250	83	93	37	64	322	505	450	55	70	71	76	125	104	78	151	357	498	78	493	111	27	136	128	76	30	664	445	479	360	76	163	69	84	103	311	125	669	300	324	81	280	157	301	1300	95	68	423	77	59	73	90	102	37	145	107	90	90	47	259	195	138	47	123	71	364	324	263	77	46	332	82	331	42	289	44	206	129	358	377	55	138	247
4-hydroxyproline	2426	3054	2943	2375	212	101	107	4668	3003	1569	2134	1284	2971	2713	2515	3010	2600	3625	2601	2620	2502	2710	5213	3410	2728	1878	1535	2526	2002	2174	1985	2051	2307	2654	645	1719	3257	3428	1599	2611	2331	1587	2496	1295	6458	1804	2455	2345	2373	2489	2618	2781	1592	1066	3886	1674	3228	2221	2262	1233	2856	3480	3145	2599	3535	2691	3873	3365	2045	3153	1403	2124	2377	3378	3041	3329	3476	3289	3115	3784	2850	3315	3256	3119	3497	77	2970	2350	122	4450	3040	3940	3265	1736	3188	2659	2995	3765	3102	3595	3141	1726	3177	4814	3786	3087	1452	1596	1738	1554	2272	3100	1620	2661	2466	3179	1613	1177	2720	1263	1273	3614	2326	3002	5347	2144	1943	2293	3444	2626	2378	2413	2343	1094	658	3252	3507	2856	2893	2561	1828	4266	4607	2839	3593	3701	3547	3409	3011	3777	3133	3094	3142	3261	3986	2528	1794	2895	4135	4297	2800	3677	3920	3363	3696	3666	3731	3600	3411	3554	1572	3860	3284	3707	3505	3057	3370	3623	3801	3289	3359
4-hydroxyphenylacetic acid	80	88	95	159	202	64	81	74	65	70	42	106	62	56	47	121	73	68	59	48	58	60	207	49	54	49	134	23	51	103	103	63	662	51	21	29	86	52	49	44	71	70	36	68	1272	81	37	126	59	62	41	32	107	84	100	111	49	90	63	105	43	67	83	35	37	66	31	54	43	98	32	95	43	70	68	85	53	51	77	45	59	73	49	107	48	87	123	45	197	107	61	97	56	97	49	68	33	104	61	57	85	43	27	167	44	74	84	51	101	55	69	57	111	51	749	57	66	83	27	24	62	71	39	16	1003	124	80	90	31	84	126	109	42	52	45	84	35	40	71	94	76	64	50	39	123	72	33	41	53	59	43	49	66	93	52	74	32	69	58	54	75	47	57	36	48	65	40	83	48	35	42	58	37	92	56	103	55	69	14	44	28
3-phosphoglycerate	104	156	108	264	377	136	133	239	144	208	284	101	194	104	316	106	215	315	79	150	1082	130	327	447	133	65	179	265	279	134	147	527	126	167	295	197	251	853	268	225	77	137	178	246	424	98	265	143	451	165	327	61	306	81	218	171	968	426	165	348	201	409	207	119	119	149	303	268	144	115	164	242	161	120	168	182	364	244	174	161	64	180	200	32	75	70	56	54	33	376	51	105	43	46	51	186	109	45	83	107	73	1032	61	60	74	87	71	55	110	76	54	70	44	522	61	78	328	53	118	208	72	60	530	479	44	69	54	53	32	92	106	95	26	44	388	83	48	53	34	359	90	85	65	36	42	50	53	60	48	61	47	66	48	28	56	80	842	93	95	44	62	77	450	197	155	131	119	137	150	121	170	64	151	148	162	96	88	101	142	104	167
3-hydroxybutanoic acid	1753	8701	1421	6671	31862	571	4610	1260	976	607	15326	1867	140127	1796	4324	713	1058	7079	4457	1316	5513	927	3895	10885	4178	3726	8826	66756	3918	13513	1936	4055	1999	11639	1616	12472	3645	2982	24657	4293	5309	5472	5484	5328	195	3466	14706	21270	5618	15948	2022	1178	2164	9082	4714	40051	2972	34267	9741	5313	7876	1013	2920	3723	48781	6881	3551	7908	3321	1691	1285	5374	1836	12236	1579	8426	16250	17068	18661	1846	6501	2028	1051	1418	10208	7033	33805	202	5972	491	981	737	11946	1901	140224	2420	4409	463	1002	6672	1079	4661	1528	3598	9420	4913	3158	7599	8258	56779	3521	14764	1760	4517	1270	10709	1278	10552	5282	26157	4599	8807	5236	5773	413	7629	14481	18313	4426	15848	1902	1181	1494	8135	3961	38844	2715	33147	9421	5874	7095	806	3884	3179	54191	2498	2972	7656	3225	1809	1274	4637	1762	11566	1466	7122	13723	22919	24113	1715	6595	1737	629	7673	7447	7101	7656	8663	7086	8396	6770	9509	5865	7182	6976	5669	5658	6569	8359	6380	6788
3-aminoisobutyric acid	35	487	256	349	225	118	130	442	271	516	307	396	342	323	580	835	1001	1020	1112	673	599	630	356	1173	488	143	222	98	271	315	177	166	285	226	435	271	114	195	327	496	609	454	105	536	208	152	613	338	398	277	537	850	571	88	314	853	515	646	822	160	53	693	601	72	726	657	528	682	530	594	1186	358	717	636	854	1171	342	780	566	1088	716	667	566	66	300	304	108	455	87	200	193	277	281	259	296	130	352	393	680	682	622	310	226	324	563	143	152	133	191	214	280	278	225	171	160	225	87	346	297	236	1002	170	96	131	184	213	279	284	286	131	137	325	206	86	68	529	313	270	345	115	467	484	852	389	381	300	328	350	325	425	666	244	356	491	474	559	17	774	587	651	261	431	37	918	703	554	57	481	428	348	287	161	853	733	182	562	462	48	35	909	975
2,3,5-trihydroxypyrazine NIST	83	74	119	159	188	41	61	103	69	74	67	65	52	73	66	82	81	141	119	59	44	44	41	68	74	98	80	43	61	67	44	51	111	68	17	62	134	36	117	90	73	18	26	89	58	125	86	58	79	55	125	57	81	72	61	142	61	99	79	98	53	104	114	49	62	98	45	24	41	70	72	47	89	77	143	81	71	36	117	72	77	44	44	52	50	101	88	31	74	59	60	92	40	53	62	58	50	113	97	51	82	44	41	46	63	78	46	37	102	48	53	102	55	88	76	68	58	84	32	45	100	78	36	34	31	58	39	37	31	80	59	75	61	39	41	99	36	55	31	152	90	66	61	27	56	81	34	78	25	75	49	41	51	49	52	86	51	57	104	48	26	54	98	69	80	30	119	55	86	75	47	39	88	37	53	66	27	76	74	165	89
2,3-dihydroxybutanoic acid NIST	127	180	164	276	192	84	108	268	78	121	133	186	123	84	72	148	75	92	108	144	133	126	137	90	154	78	173	145	91	91	138	198	185	84	62	238	138	133	136	71	66	51	126	91	253	179	130	123	154	164	152	141	219	46	246	165	124	147	100	135	67	134	115	169	176	202	155	124	166	130	91	186	166	79	162	285	77	63	178	51	108	134	120	133	85	102	190	83	49	117	123	184	165	167	68	189	28	68	110	74	157	75	112	241	145	155	95	105	238	190	177	105	230	163	121	128	76	192	130	169	164	128	112	22	273	219	129	113	115	206	263	96	193	87	88	56	118	66	191	146	62	44	124	137	179	197	121	148	160	93	126	77	190	181	122	79	74	169	159	84	75	101	46	170	106	88	47	126	115	104	106	78	146	86	83	188	100	126	89	145	102
2-oxogluconic acid NIST	85	79	122	64	212	75	70	87	55	48	25	127	55	71	63	140	82	87	87	46	159	56	92	46	83	78	82	51	83	62	156	120	65	42	20	67	83	28	36	50	71	84	42	61	292	43	56	85	56	93	84	73	65	50	103	86	55	121	33	91	34	19	64	87	115	128	33	47	48	126	68	63	63	75	59	47	52	146	77	120	57	49	46	30	55	102	119	73	102	73	147	105	42	92	43	566	79	203	146	72	104	139	72	64	38	80	34	70	85	92	58	42	169	151	41	103	64	91	39	48	63	93	35	64	295	81	107	112	62	123	136	113	57	46	75	43	53	43	75	190	44	89	72	32	78	110	54	115	92	90	110	61	67	108	78	98	58	258	273	171	111	87	45	32	33	79	27	55	20	42	43	50	27	67	48	77	73	69	36	47	36
2-ketoisocaproic acid	4729	5278	3158	3080	4322	3986	3751	1197	2757	2559	5905	3667	3965	4040	4615	3414	3152	3429	2267	3754	2846	3585	2493	2002	6683	4704	3868	5553	3979	3397	3829	5437	2899	5318	2275	2851	5378	3415	4266	2414	3586	2269	4712	3542	1096	3583	1821	5342	5913	3798	3103	2504	4359	3097	5330	4634	5421	3999	3862	4167	3457	3139	3857	3006	4909	2720	5638	4076	5702	3973	2849	5121	4417	5023	3541	2408	3345	3064	3328	2959	5663	2672	2863	3443	3641	3027	3743	2529	3864	749	1930	1903	3686	3239	3577	3483	3508	2512	1634	2393	2967	2130	2628	2395	1662	6142	1882	2200	3308	4497	2216	2952	3188	5381	2882	4635	1445	2152	3215	4096	4034	2868	4444	2921	1006	2744	1299	4127	3470	4107	2081	1390	2514	2869	1788	3087	4666	3765	3211	3344	4067	1464	4385	2764	4248	2057	3394	2201	4451	3056	2487	3564	3637	3190	1503	1774	2222	1774	3282	1301	4151	2508	2795	3465	3581	3510	3595	3539	3386	3648	3011	3948	2478	3021	2669	2182	2652	3448	3673	2683	3089
2-hydroxyvaleric acid	701	1242	1051	886	25615	28119	22779	1147	729	993	1270	748	1089	818	475	902	729	748	564	992	973	889	669	481	716	1340	915	1662	1166	965	767	969	762	1208	337	1108	1871	851	597	862	544	303	1006	670	4312	816	807	1232	1559	449	665	448	819	808	788	1596	673	1172	715	391	994	946	371	632	822	508	1077	878	583	1024	1109	1502	743	1309	691	610	681	788	1110	901	753	745	624	1148	964	822	2555	551	956	593	1055	914	1258	977	731	917	451	773	837	652	889	842	591	596	709	904	641	672	822	1461	846	887	843	819	985	1407	155	1001	869	773	467	385	1062	174	3179	881	1363	1373	1447	528	770	732	577	497	277	779	1187	1450	1182	513	1036	688	717	494	881	615	735	713	651	635	530	136	711	869	946	777	199	746	1016	792	410	910	336	1268	1336	1201	1222	1325	1317	1378	1258	1488	879	1031	1064	803	1088	1195	1252	1084	1009
2-hydroxyhippuric acid	66	89	59	124	124	260	328	3580	43	66	84	97	52	27	65	51	62	41	70	109	675	44	638	62	59	82	47	56	74	100	46	78	112	180	24	82	71	36	111	79	53	35	31	66	14859	81	43	135	117	71	48	109	284	68	90	161	74	44	58	107	613	54	149	59	70	70	91	328	52	88	129	51	38	73	37	53	34	63	33	293	60	50	33	33	46	81	100	183	276	2320	79	68	70	62	53	33	42	92	83	32	75	555	60	695	82	92	55	62	103	53	141	57	32	51	65	80	40	67	30	87	50	39	64	56	6454	59	49	61	67	71	90	89	110	31	53	64	50	49	107	79	24	26	148	133	42	113	25	257	46	42	101	64	58	56	46	55	46	53	100	224	44	42	90	241	158	188	225	196	191	178	184	266	163	196	129	237	174	212	256	159	276
2-hydroxyglutaric acid	144	224	261	229	285	274	162	434	265	284	311	246	271	222	272	160	344	369	209	366	221	295	271	305	268	144	359	279	1100	322	263	232	162	683	197	373	360	555	376	286	434	144	224	233	1206	190	220	465	480	219	193	182	257	180	301	356	399	459	203	221	308	360	659	277	353	202	383	291	258	231	299	233	407	427	195	406	291	386	237	171	149	479	236	608	470	336	128	474	501	249	243	411	279	221	212	298	400	351	329	652	357	302	311	686	326	449	456	273	349	351	880	676	366	439	212	1029	271	461	1420	596	169	615	279	341	870	323	411	690	498	297	255	360	319	282	389	548	456	437	332	231	416	887	922	177	332	552	603	504	303	227	421	321	499	236	652	310	804	937	757	822	311	438	339	408	271	396	357	518	342	493	425	367	512	407	321	348	363	529	411	350	372
2-hydroxybutanoic acid	8132	14984	8760	8135	20035	6764	8005	2707	4570	2199	20206	8126	36036	17155	10094	2563	6652	9137	8375	7994	12361	23558	3851	7498	17215	16955	11669	28966	7416	14015	8126	12814	12855	33639	5684	17539	18304	23406	11113	9221	18292	4647	15133	12371	1408	9878	10767	49358	21942	13018	9955	4749	12819	19286	11960	13395	15111	15091	15042	11217	13467	11139	11931	9642	28335	13839	14418	11317	18623	9211	4130	19290	9568	15073	4387	7782	16404	16108	18102	7733	14664	6096	6312	8252	17253	10101	22078	6598	12633	2191	4847	1914	16234	9327	37582	17926	11552	3303	6828	9031	8929	12146	22654	4401	10046	20387	16595	10429	18477	28093	9437	15855	9259	15472	12892	33048	4939	18536	27830	15900	13598	11187	15952	13044	2511	17589	12561	46948	19203	13834	9310	3743	12346	19566	10098	11557	14873	18476	16276	14176	24615	4325	19481	9659	31825	8767	12690	11113	17591	12824	4800	18579	10264	17062	4101	6907	17802	18331	26246	7850	14178	7478	7154	11444	11282	11066	10321	12755	10546	12002	10004	13613	9550	12265	9762	7273	8693	10838	12731	9080	9578
deoxytetronic acid NIST	458	732	548	2077	1017	646	8551	1114	558	531	1845	552	2675	1281	494	392	397	418	449	559	928	2148	657	418	1705	398	1316	1705	1122	1206	985	995	414	779	289	2673	1957	1813	1429	424	419	573	3203	610	2045	932	1002	2031	957	534	1406	416	1435	1009	1892	618	850	3156	1007	538	1454	1401	972	984	1314	1611	703	571	1686	1093	514	825	655	1898	1140	561	821	1075	835	438	442	1039	481	370	642	2167	11038	710	852	809	650	487	1514	734	1990	949	510	357	400	406	510	876	1759	752	557	1950	364	1330	803	1151	1438	1046	869	893	456	752	229	2461	2688	1623	477	689	2268	2209	1465	1416	1056	1739	637	764	1199	330	713	939	2372	739	658	3122	804	838	1322	1515	1174	897	1319	775	518	418	1592	1143	671	735	766	1548	1018	413	694	1207	1185	536	252	1023	2735	964	1192	831	707	921	837	951	864	1036	706	1113	782	806	1075	1307	932	764	836
2-deoxytetronic acid	119	263	195	243	184	62	189	320	85	162	84	160	296	64	124	93	176	113	139	126	160	106	330	164	102	154	168	326	66	229	216	77	175	263	103	175	188	123	215	86	149	110	138	135	394	147	175	124	101	164	169	84	186	178	110	447	122	180	224	85	32	156	139	239	318	271	237	206	154	87	203	227	143	178	152	169	140	166	213	101	138	128	185	101	126	107	127	97	243	275	158	112	139	171	199	79	147	153	159	127	91	142	118	268	136	129	148	76	195	307	13	221	157	122	179	446	144	230	128	188	11	129	199	27	299	232	217	145	130	119	328	93	144	273	39	112	217	151	124	90	269	120	106	135	228	152	182	168	138	133	193	239	144	191	218	204	37	161	185	121	156	205	82	176	197	43	115	132	202	144	162	267	159	164	130	144	115	134	147	130	183
deoxythreittol NIST	715	1158	1606	1036	364	1232	157	1621	565	721	769	1040	536	858	524	926	1098	886	1389	801	978	1182	1620	1168	822	1575	1245	1181	1627	1113	1103	2517	33507	1462	1075	1626	1313	1573	1197	800	946	902	996	1032	4676	1520	1358	1262	1433	510	1699	985	1613	671	1910	1234	1703	1368	1437	824	184	1299	1021	1727	698	4691	926	897	1009	1690	1935	2748	1169	1500	2141	2088	674	1410	1369	872	922	1465	1206	593	1104	1144	940	1029	971	1122	468	1049	595	984	424	723	470	669	1059	643	489	664	715	1553	947	590	897	995	1177	740	1354	1112	1038	2717	704	1368	626	1963	1506	1181	948	997	956	899	3347	3868	1263	1115	1210	710	1266	811	1203	564	1479	1160	1111	1163	1365	697	938	844	1241	1709	770	966	749	747	897	1182	1668	2472	815	1126	1567	1807	117	1755	1270	647	683	1328	1204	1244	1394	1193	1259	1247	1152	1392	1637	1260	979	1290	1141	1124	1327	1350	82	1177	1128
2-deoxyerythritol	239	221	300	298	1364	852	884	461	449	432	266	402	149	138	161	146	572	159	201	272	296	208	313	285	177	280	359	226	1091	573	325	313	308	1354	110	1824	500	639	220	181	307	185	240	300	746	322	246	966	209	190	534	193	381	225	892	245	193	877	549	292	311	2446	4048	396	92	918	249	222	400	280	767	176	572	462	574	445	174	805	155	354	150	799	258	122	187	2747	1515	933	1121	398	542	307	160	403	253	252	98	286	465	166	344	259	117	155	217	237	179	296	610	238	969	446	339	324	190	822	150	1452	294	193	197	419	234	312	552	691	351	689	167	202	372	210	249	131	392	111	266	605	759	282	526	2737	4161	276	114	249	150	224	293	224	663	98	563	398	491	331	199	790	240	343	177	528	380	418	391	380	471	403	388	549	522	424	405	411	331	303	383	481	390	388	312
2-aminoadipic acid	49	92	108	90	160	55	73	104	76	127	158	63	160	42	44	86	109	63	109	65	128	115	67	68	85	189	63	74	48	92	101	107	107	59	31	91	96	149	94	48	109	65	95	48	167	115	81	92	72	101	50	57	94	70	125	152	117	110	50	143	117	69	50	82	80	46	190	58	148	43	109	201	141	124	89	104	110	28	126	81	151	53	76	7	121	44	74	47	98	105	29	18	110	39	227	98	31	80	69	22	55	113	74	72	85	195	170	79	60	70	24	81	108	86	27	48	40	82	28	151	72	86	76	57	166	57	69	91	46	65	57	83	230	20	74	66	40	47	135	50	107	61	98	77	57	102	169	82	47	148	98	101	87	132	63	100	79	41	174	103	130	109	74	70	80	98	80	84	121	34	74	85	95	93	111	86	87	15	68	50	67
1,5-anhydroglucitol	10168	14194	7203	10609	11910	10007	6372	14011	15828	12491	18140	13065	10442	597	5410	18008	13151	8623	4986	7564	5929	11908	9786	10449	12829	15736	21104	19338	6064	17793	3402	8245	1002	13141	145	19447	30607	8472	13202	6111	3961	13512	10358	6818	1291	12902	22302	19806	15864	8780	17352	16897	11450	461	20495	5563	18500	12229	10775	13127	20027	8141	8410	17149	9785	8185	16115	16221	16255	14441	10387	16075	11473	14486	23165	13585	13233	11675	13390	3175	4770	10386	13867	9457	15091	10023	11961	8520	8732	11363	14386	12069	13903	12324	11076	828	5309	16424	12214	7182	6911	5281	9749	8860	9408	12935	13051	16580	8321	16353	6375	16474	1947	11007	1065	12780	193	16349	8652	13092	3539	17839	9230	6268	819	14239	19522	16619	11269	8187	14240	17132	8749	168	15612	4672	17527	12619	10269	13298	6403	7949	10964	14279	9072	11180	14015	13235	13675	16085	10390	13752	9677	13320	17905	10541	11739	9964	16860	2758	3679	10456	12464	10766	10376	10156	11788	11368	10503	11169	9969	13130	8804	10604	9170	8065	9184	10177	9052	8787	9758
1-monostearin	65	43	43	49	82	39	59	69	43	118	40	142	47	44	41	77	27	57	61	58	29	58	31	92	85	75	124	59	97	87	58	68	84	51	36	92	90	35	66	46	89	61	33	29	55	41	55	68	53	57	41	56	70	69	66	161	64	63	46	95	58	49	16	181	420	88	31	42	48	64	43	71	76	78	89	102	38	32	75	27	35	71	57	28	51	31	65	54	21	35	39	59	47	49	50	55	61	65	73	95	57	51	25	51	61	76	82	29	296	97	93	56	128	55	55	59	31	32	68	65	38	37	42	45	73	30	70	44	22	62	59	86	61	46	47	78	49	82	52	98	71	169	221	126	413	62	48	12	110	96	138	105	156	231	148	73	42	47	117	72	105	133	45	134	142	164	170	205	52	193	167	191	137	149	152	117	175	181	232	168	135
1-monopalmitin	142	111	59	162	99	58	35	86	115	140	87	90	152	106	118	160	110	152	104	112	81	83	67	97	137	73	82	106	84	102	100	85	105	91	70	88	267	110	113	137	155	124	60	68	90	120	102	187	141	84	64	105	128	83	148	185	100	78	82	142	72	83	214	207	718	140	50	107	101	189	84	158	92	168	210	128	115	123	94	52	103	143	132	115	61	45	55	41	49	169	120	101	135	130	224	193	95	104	131	173	184	62	13	92	146	97	145	72	176	156	117	100	100	161	68	90	64	122	149	85	106	78	107	47	105	56	84	66	71	139	117	63	110	99	161	78	42	95	51	182	132	228	286	187	907	85	127	103	99	137	123	125	190	262	137	150	151	70	155	128	203	221	78	113	126	117	175	142	188	120	112	123	126	166	115	117	139	128	138	141	150
715929 carbohydrate	300	144	1009	650	136	45	115	845	344	343	1213	251	893	460	435	215	507	978	1579	1540	782	173	1272	1145	540	229	1931	1001	1187	238	264	184	848	1320	226	776	2818	7108	531	314	224	214	788	1175	8739	324	296	321	2240	792	3210	180	823	290	2497	194	3296	2481	309	592	643	522	588	868	1813	685	562	1106	1154	843	731	687	729	252	310	710	941	208	188	136	120	1674	550	196	259	111	52	68	79	477	527	250	121	268	209	173	320	283	259	383	519	901	389	365	345	204	193	869	765	165	341	227	290	183	460	284	319	296	561	475	294	387	377	335	5105	576	273	339	320	259	591	399	393	204	424	298	510	366	111	330	586	566	157	351	358	362	446	2631	259	166	181	1206	199	200	339	236	205	335	128	229	168	196	202	714	639	663	707	795	815	919	689	881	653	1073	662	660	853	897	1043	706	774
400671 carbohydrate	579	235	383	841	1021	967	530	1309	955	1168	1037	1026	555	383	246	424	755	296	347	276	649	1135	260	92	1248	589	481	265	1315	1472	1015	774	650	553	904	1030	391	212	365	181	666	511	575	301	722	1172	688	333	135	1146	725	1274	685	617	555	945	582	555	798	789	423	83	693	818	504	532	569	524	640	160	832	747	527	940	700	965	251	496	602	379	829	521	384	76	553	783	920	829	870	644	471	508	811	657	398	477	323	393	754	636	347	400	504	521	565	827	588	1122	628	599	878	674	136	104	473	502	588	1037	363	481	530	1086	531	424	950	1203	912	967	367	960	790	924	91	436	417	60	588	525	773	811	492	603	308	683	647	392	118	514	666	697	555	448	582	855	782	674	233	374	831	656	813	725	478	320	458	183	379	336	221	343	126	756	417	516	546	511	168	572	372	682	336
238267 trisaccharide	66	37	68	50	165	49	72	127	34	100	149	28	100	88	37	86	72	87	92	123	56	61	76	76	140	75	121	102	93	123	53	50	103	96	41	67	126	33	70	55	49	68	61	95	105	45	42	58	219	110	271	42	134	97	85	97	288	141	50	62	31	70	35	87	189	77	55	109	97	86	40	96	58	70	110	47	84	75	45	50	50	109	83	37	44	47	35	78	41	72	68	135	46	62	62	65	92	129	41	31	58	47	44	56	40	55	38	61	37	73	52	537	65	41	29	60	36	59	29	52	46	34	49	36	68	58	71	50	173	82	76	84	57	34	65	72	54	43	109	152	82	57	65	59	57	80	28	76	34	43	49	45	69	41	69	58	28	21	53	53	37	83	45	28	52	51	42	46	34	26	45	46	55	62	71	30	60	57	96	45	55
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Retention Index	Quant mx	BinBase ID	Mass Spectrometry	KEGG ID	PubChem ID
xylose	543056	217	512073	86:37.0 87:127.0 88:132.0 89:846.0 90:73.0 98:5.0 99:1.0 100:323.0 101:507.0 102:1613.0 103:6482.0 104:765.0 105:414.0 107:1.0 113:16.0 114:144.0 115:32.0 116:172.0 117:865.0 118:38.0 119:69.0 126:34.0 128:22.0 129:807.0 130:192.0 131:285.0 132:1.0 133:849.0 134:115.0 135:9.0 142:19.0 143:118.0 144:1.0 147:3051.0 148:235.0 149:186.0 150:20.0 158:42.0 160:678.0 161:73.0 162:1.0 163:167.0 173:8.0 174:2.0 175:57.0 176:1.0 184:53.0 189:788.0 190:176.0 191:188.0 192:32.0 193:4.0 198:9.0 204:415.0 205:325.0 206:36.0 214:4.0 216:17.0 217:2544.0 218:555.0 219:161.0 221:2.0 231:6.0 232:5.0 233:130.0 234:96.0 242:35.0 245:14.0 262:16.0 277:116.0 286:1.0 294:1.0 305:1.0 306:23.0 307:744.0 308:197.0 309:74.0 321:2.0 335:10.0 443:2.0 446:3.0
xylitol	566893	217	291067	85:103.0 86:19.0 87:160.0 89:1758.0 91:132.0 96:14.0 98:8.0 99:9.0 100:9.0 101:1365.0 102:35.0 103:24907.0 104:2333.0 105:895.0 106:253.0 107:63.0 108:7.0 109:2.0 110:158.0 111:46.0 112:3.0 113:266.0 114:12.0 115:43.0 116:730.0 117:8359.0 118:577.0 119:516.0 120:16.0 125:2.0 126:3.0 128:4.0 129:9894.0 130:736.0 131:2400.0 132:318.0 133:4985.0 134:1084.0 137:5.0 138:28.0 139:148.0 140:25.0 141:14.0 142:13.0 143:521.0 145:76.0 146:7.0 147:22443.0 148:3304.0 149:1868.0 150:28.0 151:20.0 155:118.0 156:3.0 157:1741.0 158:190.0 160:3.0 163:166.0 165:7.0 168:1.0 169:227.0 170:50.0 171:378.0 172:5.0 174:1.0 175:334.0 177:125.0 178:64.0 179:6.0 182:7.0 185:19.0 186:6.0 187:97.0 188:6.0 189:3229.0 190:600.0 191:2081.0 192:248.0 193:51.0 195:2.0 199:6.0 201:16.0 202:44.0 203:993.0 204:2918.0 205:7611.0 206:1560.0 207:386.0 208:71.0 209:37.0 212:3.0 213:3.0 214:2.0 215:30.0 216:16.0 217:23208.0 218:4975.0 219:1937.0 220:283.0 221:475.0 222:32.0 223:19.0 227:12.0 228:11.0 229:310.0 230:110.0 235:13.0 236:34.0 237:8.0 238:26.0 239:3.0 242:10.0 243:1210.0 244:349.0 245:102.0 246:3.0 247:1.0 249:17.0 250:29.0 254:47.0 255:36.0 256:2.0 257:14.0 258:13.0 259:9.0 260:6.0 261:1.0 262:3.0 263:9.0 264:6.0 269:3.0 270:1.0 271:5.0 272:3.0 273:59.0 274:6.0 275:2.0 276:9.0 277:828.0 278:305.0 279:186.0 280:28.0 285:7.0 287:6.0 288:16.0 289:8.0 290:28.0 291:267.0 292:121.0 293:32.0 295:35.0 296:10.0 300:5.0 302:3.0 303:21.0 304:49.0 305:123.0 306:291.0 307:3194.0 308:896.0 309:463.0 310:56.0 313:10.0 317:345.0 318:120.0 319:2536.0 320:814.0 321:395.0 322:37.0 331:5.0 332:298.0 333:85.0 334:30.0 337:20.0 359:10.0 362:2.0 363:3.0 365:5.0 366:22.0 379:11.0 382:5.0 390:2.0 394:7.0 395:59.0 396:57.0 398:15.0 403:4.0 404:3.0 407:2.0 408:7.0 410:27.0 421:3.0 422:45.0 423:20.0 427:20.0 430:11.0 437:12.0 438:7.0 440:11.0 443:6.0 448:2.0 450:1.0 454:10.0 467:2.0 471:23.0 473:7.0 476:11.0 479:4.0 489:6.0 494:2.0 496:13.0 499:20.0 500:5.0	C00379	6912
xanthine	702391	353	203224	85:1361.0 86:1949.0 87:1097.0 88:295.0 89:217.0 90:23.0 91:133.0 92:37.0 93:220.0 94:161.0 95:474.0 96:313.0 97:308.0 98:1034.0 99:1344.0 100:9058.0 101:1448.0 102:790.0 103:1246.0 104:136.0 105:553.0 106:84.0 107:185.0 108:89.0 109:66.0 110:385.0 111:884.0 112:276.0 113:509.0 114:366.0 115:982.0 116:774.0 117:2321.0 118:354.0 119:362.0 120:43.0 121:60.0 122:89.0 123:151.0 124:264.0 125:445.0 126:310.0 127:376.0 128:710.0 129:279.0 130:940.0 131:6209.0 132:1612.0 133:2889.0 134:444.0 135:239.0 136:115.0 137:104.0 138:161.0 139:252.0 140:214.0 141:343.0 142:512.0 143:417.0 144:556.0 145:165.0 146:96.0 147:26878.0 148:4296.0 149:2290.0 150:321.0 151:206.0 152:228.0 153:256.0 154:152.0 155:213.0 156:385.0 157:700.0 158:4194.0 159:771.0 160:428.0 161:137.0 162:26.0 163:16.0 164:122.0 165:69.0 166:139.0 167:165.0 168:184.0 169:530.0 170:223.0 171:515.0 172:634.0 173:409.0 174:726.0 175:104.0 176:40.0 177:14.0 178:79.0 179:127.0 180:202.0 181:377.0 182:214.0 183:272.0 184:297.0 185:176.0 186:59.0 187:42.0 188:61.0 189:27.0 190:15.0 191:61.0 192:11.0 193:27.0 194:92.0 195:107.0 196:129.0 197:198.0 198:253.0 199:88.0 200:18.0 201:1.0 202:5.0 204:19.0 205:183.0 206:246.0 207:140.0 208:180.0 209:87.0 210:206.0 211:223.0 212:85.0 213:41.0 214:21.0 215:24.0 220:117.0 221:385.0 222:307.0 223:269.0 224:273.0 225:144.0 226:83.0 227:47.0 228:13.0 229:13.0 230:1.0 231:4.0 232:8.0 233:5.0 234:22.0 235:99.0 236:446.0 237:341.0 238:1511.0 239:377.0 240:189.0 241:81.0 242:26.0 243:12.0 244:8.0 245:16.0 246:6.0 247:11.0 248:12.0 249:119.0 250:64.0 251:175.0 252:342.0 253:212.0 254:146.0 255:60.0 256:74.0 257:26.0 258:11.0 259:9.0 260:3.0 261:5.0 262:14.0 263:302.0 264:111.0 265:2079.0 266:414.0 267:189.0 268:118.0 269:197.0 270:68.0 271:21.0 272:17.0 273:15.0 274:4.0 275:2.0 276:6.0 277:123.0 278:1258.0 279:3884.0 280:1544.0 281:869.0 282:203.0 283:118.0 284:45.0 285:18.0 286:20.0 287:17.0 288:11.0 289:4.0 290:5.0 291:1.0 292:11.0 293:164.0 294:5060.0 295:2232.0 296:769.0 297:194.0 298:43.0 299:39.0 300:7.0 301:3.0 302:5.0 309:49.0 310:75.0 311:170.0 312:83.0 313:53.0 314:15.0 315:3.0 316:6.0 317:9.0 321:2.0 323:15.0 324:32.0 325:51.0 326:324.0 327:188.0 328:85.0 329:42.0 330:4.0 331:4.0 332:7.0 333:3.0 334:4.0 335:6.0 336:12.0 337:321.0 338:141.0 339:90.0 340:47.0 341:25.0 342:21.0 343:6.0 345:7.0 346:5.0 347:7.0 348:9.0 349:4.0 350:11.0 351:65.0 352:816.0 353:15914.0 354:6046.0 355:2707.0 356:589.0 357:136.0 358:33.0 359:21.0 360:31.0 361:49.0 362:51.0 363:36.0 364:32.0 365:32.0 366:31.0 367:676.0 368:5913.0 369:2348.0 370:974.0 371:212.0 372:40.0 373:7.0 374:12.0 375:4.0 376:4.0 377:4.0 378:8.0 381:1.0 382:1.0 391:1.0 392:4.0 396:4.0 399:3.0 401:3.0 409:2.0 410:2.0 411:2.0 412:4.0 413:3.0 425:2.0 426:3.0 427:5.0 428:4.0 430:3.0 435:3.0 439:2.0 440:7.0 442:7.0 443:7.0 447:3.0 450:2.0 451:4.0 456:1.0 457:1.0 458:3.0 459:3.0 465:2.0 468:6.0 470:2.0 480:3.0 481:1.0 482:9.0 483:1.0 484:2.0 485:2.0 488:1.0 489:2.0 490:1.0 492:1.0 496:2.0 497:1.0 498:7.0 499:2.0	C00385	1188
valine	309905	144	227947	85:2890.0 86:6277.0 87:2144.0 88:973.0 89:1205.0 90:330.0 91:41.0 93:282.0 94:122.0 95:85.0 96:863.0 97:524.0 98:2253.0 99:1293.0 100:37163.0 101:6236.0 102:3559.0 103:7105.0 104:926.0 105:1207.0 106:130.0 107:138.0 108:214.0 109:215.0 110:1081.0 111:193.0 112:2041.0 113:1006.0 114:4904.0 115:2949.0 116:1066.0 117:4339.0 118:1243.0 119:1681.0 120:260.0 121:159.0 122:45.0 123:37.0 124:99.0 125:87.0 126:494.0 127:141.0 128:6250.0 129:3826.0 130:5231.0 131:5229.0 132:6944.0 133:9353.0 134:1904.0 135:627.0 136:66.0 137:10.0 138:31.0 140:139.0 141:98.0 142:1882.0 143:1529.0 144:218957.0 145:29468.0 146:11338.0 147:58181.0 148:9575.0 149:5831.0 150:589.0 151:125.0 154:5.0 155:35.0 156:5041.0 157:1003.0 158:863.0 159:1023.0 160:1178.0 161:282.0 162:120.0 163:1252.0 164:169.0 165:253.0 166:20.0 168:6.0 169:3.0 170:61.0 171:59.0 172:241.0 173:75.0 174:943.0 175:287.0 176:117.0 177:312.0 178:37.0 179:228.0 180:34.0 181:9.0 184:364.0 185:217.0 186:165.0 187:49.0 188:73.0 189:159.0 190:63.0 191:1042.0 192:295.0 193:618.0 194:35.0 195:50.0 199:68.0 200:24.0 201:33.0 202:159.0 203:1449.0 204:165.0 205:456.0 206:85.0 207:1576.0 208:273.0 209:116.0 214:7.0 216:24.0 218:32796.0 219:7657.0 220:3087.0 221:619.0 222:98.0 228:40.0 230:116.0 231:5.0 232:29.0 233:12.0 235:107.0 236:41.0 241:4.0 245:46.0 246:1482.0 247:358.0 248:180.0 249:1558.0 250:416.0 251:462.0 252:72.0 253:21.0 260:19.0 261:25.0 263:3.0 264:19.0 265:1678.0 266:404.0 267:549.0 268:164.0 273:9.0 274:16.0 279:52.0 280:70.0 281:10082.0 282:2653.0 283:1725.0 284:309.0 285:77.0 288:8.0 293:4.0 303:1.0 333:8.0 334:10.0 347:10.0 351:3.0 352:7.0 353:6.0 354:40.0 356:10.0 368:26.0 369:1393.0 370:622.0 371:331.0 372:67.0 375:1.0 380:33.0 387:14.0 422:2.0 423:10.0 438:5.0 454:18.0 485:18.0	C00183	6287
uridine	856953	258	213127	85:2472.0 86:1478.0 87:1633.0 88:576.0 89:3553.0 90:421.0 91:253.0 92:172.0 93:316.0 94:534.0 95:1117.0 96:2472.0 97:1997.0 98:1743.0 99:16654.0 100:10368.0 101:8412.0 102:3218.0 103:20005.0 104:2189.0 105:1295.0 106:340.0 107:121.0 108:303.0 109:830.0 110:708.0 111:2286.0 112:998.0 113:4642.0 114:1083.0 115:4665.0 116:3572.0 117:7633.0 118:943.0 119:1514.0 120:357.0 121:254.0 122:176.0 123:233.0 124:640.0 125:952.0 126:3369.0 127:2045.0 128:888.0 129:12654.0 130:3218.0 131:6128.0 132:1563.0 133:11262.0 134:1761.0 135:1307.0 136:257.0 137:231.0 138:607.0 139:510.0 140:2383.0 141:1643.0 142:1927.0 143:6159.0 144:1175.0 145:2816.0 146:498.0 147:37853.0 148:8162.0 149:5951.0 150:1065.0 151:596.0 152:523.0 153:3957.0 154:1655.0 155:1912.0 156:1295.0 157:2539.0 158:667.0 159:977.0 160:306.0 161:266.0 162:132.0 163:961.0 164:162.0 165:110.0 166:317.0 167:3864.0 168:4276.0 169:24458.0 170:4246.0 171:2865.0 172:462.0 173:821.0 174:588.0 175:608.0 176:156.0 177:751.0 178:189.0 179:182.0 180:167.0 181:261.0 182:396.0 183:2555.0 184:986.0 185:4489.0 186:797.0 187:454.0 188:136.0 189:1598.0 190:347.0 191:3653.0 192:767.0 193:836.0 194:193.0 195:274.0 196:4873.0 197:1192.0 198:341.0 199:247.0 200:76.0 201:427.0 202:244.0 203:1228.0 204:1112.0 205:695.0 206:209.0 207:584.0 208:376.0 209:917.0 210:260.0 211:439.0 212:158.0 213:392.0 214:130.0 215:2382.0 216:674.0 217:31828.0 218:9631.0 219:3709.0 220:699.0 221:454.0 222:177.0 223:211.0 224:13375.0 225:2598.0 226:808.0 227:355.0 228:154.0 229:508.0 230:2369.0 231:1358.0 232:373.0 233:173.0 234:48.0 235:65.0 236:88.0 237:102.0 238:112.0 239:254.0 240:189.0 241:10277.0 242:2530.0 243:14885.0 244:3506.0 245:16717.0 246:3810.0 247:1633.0 248:261.0 249:142.0 250:66.0 251:88.0 252:86.0 253:64.0 254:72.0 255:1543.0 256:1016.0 257:10412.0 258:13585.0 259:6803.0 260:2085.0 261:767.0 262:166.0 263:459.0 264:94.0 265:137.0 266:6.0 267:131.0 268:26.0 269:187.0 270:151.0 271:161.0 272:88.0 273:37.0 274:28.0 275:27.0 276:26.0 277:9.0 278:5.0 279:13.0 280:24.0 281:114.0 282:57.0 283:779.0 284:234.0 285:929.0 286:925.0 287:347.0 288:140.0 289:44.0 290:58.0 291:84.0 292:49.0 293:26.0 294:12.0 295:63.0 296:55.0 297:76.0 298:107.0 299:1033.0 300:285.0 301:147.0 302:60.0 303:38.0 304:57.0 305:20.0 306:66.0 307:20.0 308:19.0 309:45.0 310:78.0 311:671.0 312:182.0 313:593.0 314:1160.0 315:4698.0 316:1344.0 317:523.0 318:162.0 319:253.0 320:107.0 321:25.0 322:19.0 323:235.0 324:90.0 325:79.0 326:114.0 327:75.0 328:47.0 329:147.0 330:114.0 331:70.0 332:25.0 333:125.0 334:35.0 336:11.0 337:133.0 338:19.0 339:230.0 340:59.0 341:89.0 342:45.0 343:33.0 344:16.0 345:29.0 346:43.0 347:40.0 348:1608.0 349:497.0 350:213.0 351:33.0 352:126.0 353:68.0 354:27.0 355:70.0 356:52.0 357:68.0 358:44.0 359:67.0 360:19.0 361:27.0 362:23.0 363:23.0 365:18.0 366:16.0 367:10.0 368:9.0 369:133.0 370:41.0 371:370.0 372:139.0 373:67.0 374:29.0 375:44.0 377:7.0 378:23.0 379:26.0 380:14.0 381:17.0 384:20.0 385:20.0 386:154.0 387:327.0 388:87.0 389:68.0 390:39.0 391:39.0 393:3.0 394:22.0 395:2.0 397:8.0 398:30.0 399:56.0 400:16.0 401:51.0 402:40.0 403:22.0 404:13.0 406:8.0 407:10.0 408:7.0 409:9.0 410:11.0 411:9.0 412:22.0 413:16.0 414:100.0 415:35.0 416:50.0 417:20.0 418:7.0 421:22.0 423:6.0 424:15.0 426:15.0 427:64.0 428:58.0 429:132.0 430:62.0 431:13.0 432:21.0 433:5.0 434:11.0 437:8.0 439:20.0 440:9.0 441:30.0 442:138.0 443:57.0 444:38.0 445:44.0 446:21.0 447:11.0 448:5.0 449:9.0 450:1.0 451:14.0 452:9.0 453:6.0 454:12.0 455:29.0 456:18.0 457:3.0 458:14.0 459:11.0 461:19.0 464:9.0 466:10.0 468:11.0 469:3.0 470:23.0 471:14.0 472:13.0 473:2.0 474:2.0 475:21.0 476:16.0 478:3.0 479:14.0 480:12.0 481:35.0 482:6.0 483:8.0 484:13.0 485:13.0 486:12.0 489:26.0 490:4.0 491:7.0 492:6.0 493:10.0 494:14.0 495:15.0 496:25.0 497:4.0 498:1.0 500:23.0	C00299	6029
uric acid	730534	441	304993	85:1183.0 86:635.0 87:1085.0 88:76.0 89:655.0 90:45.0 92:11.0 95:24.0 97:40.0 98:89.0 99:130.0 100:2120.0 101:1153.0 106:632.0 107:268.0 109:13.0 110:360.0 111:521.0 113:595.0 115:426.0 117:1175.0 118:109.0 119:425.0 121:144.0 122:5.0 123:45.0 125:103.0 127:924.0 128:320.0 130:152.0 131:4725.0 132:439.0 134:1320.0 135:44.0 137:68.0 139:116.0 140:421.0 141:844.0 142:291.0 143:4524.0 144:445.0 145:291.0 146:21.0 147:28669.0 151:497.0 152:45.0 153:34.0 154:209.0 155:312.0 156:6357.0 157:1140.0 159:283.0 167:117.0 168:129.0 169:366.0 171:491.0 172:822.0 173:97.0 174:1045.0 175:631.0 177:504.0 178:50.0 179:120.0 181:233.0 182:86.0 183:179.0 184:160.0 185:239.0 186:90.0 187:675.0 188:467.0 189:1142.0 190:1031.0 192:261.0 193:106.0 195:12.0 196:4.0 197:146.0 198:95.0 199:311.0 200:10.0 201:283.0 203:681.0 204:10050.0 205:2221.0 206:733.0 207:1072.0 208:78.0 209:138.0 210:115.0 211:49.0 213:71.0 214:329.0 215:314.0 216:126.0 221:1333.0 222:56.0 223:225.0 225:6.0 226:53.0 227:186.0 230:266.0 233:34.0 235:239.0 236:147.0 238:48.0 240:58.0 243:36.0 245:57.0 246:74.0 247:155.0 248:36.0 250:25.0 251:49.0 252:40.0 253:166.0 256:67.0 259:97.0 260:43.0 261:93.0 262:2.0 263:9.0 265:3518.0 269:344.0 270:8.0 271:11.0 273:21.0 274:11.0 275:44.0 277:104.0 278:254.0 279:33.0 280:204.0 281:27.0 282:8.0 283:46.0 286:3.0 288:46.0 289:188.0 290:189.0 291:5882.0 292:1018.0 293:1642.0 294:348.0 295:240.0 296:256.0 297:100.0 298:28.0 299:46.0 302:116.0 303:98.0 304:683.0 305:21200.0 306:4690.0 307:1938.0 310:42.0 311:74.0 312:62.0 313:83.0 315:90.0 316:110.0 317:509.0 318:2858.0 319:228.0 322:26.0 323:78.0 324:11.0 325:143.0 326:236.0 330:50.0 331:257.0 333:45.0 338:9.0 339:32.0 340:37.0 341:168.0 342:82.0 343:206.0 344:36.0 345:57.0 346:115.0 349:38.0 350:46.0 351:103.0 352:16.0 353:392.0 354:61.0 355:30.0 362:6.0 363:3.0 366:148.0 367:990.0 368:279.0 369:271.0 371:131.0 372:39.0 373:19.0 374:10.0 380:148.0 381:37.0 382:1168.0 383:592.0 384:291.0 385:59.0 389:28.0 390:46.0 391:37.0 392:50.0 393:246.0 395:30.0 399:14.0 401:2.0 406:58.0 407:39.0 409:19.0 414:24.0 417:43.0 419:140.0 423:3.0 424:24.0 426:18.0 428:5.0 431:283.0 432:1108.0 433:490.0 434:18.0 437:41.0 439:15.0 440:288.0 441:3245.0 442:1602.0 443:754.0 444:261.0 445:64.0 446:86.0 447:21.0 448:47.0 452:4.0 455:338.0 456:2186.0 457:1031.0 458:599.0 459:159.0 460:26.0 461:20.0 463:3.0 464:20.0 469:1.0 473:1.0 474:2.0 475:13.0 486:5.0 489:3.0 490:2.0	C00366	1175
urea	337230	171	224322	87:1643.0 89:608.0 91:647.0 92:532.0 93:862.0 95:29.0 98:782.0 99:44753.0 100:38347.0 101:1438.0 102:1416.0 103:2435.0 106:473.0 107:238.0 108:298.0 109:378.0 110:663.0 111:2458.0 112:209.0 113:1856.0 114:14497.0 117:5758.0 119:2230.0 120:461.0 121:146.0 122:91.0 125:99.0 128:322.0 129:368.0 131:8505.0 132:9497.0 133:2364.0 134:978.0 136:170.0 138:52.0 139:475.0 140:192.0 142:1302.0 144:111.0 146:7142.0 147:194629.0 148:25310.0 149:11590.0 150:228.0 154:85.0 155:3289.0 156:1256.0 157:5849.0 158:1302.0 159:1082.0 160:169.0 161:111.0 162:251.0 163:1092.0 164:2.0 167:249.0 168:14.0 170:115.0 171:103174.0 172:17827.0 173:19193.0 174:615.0 176:798.0 177:32.0 178:18.0 183:233.0 186:3956.0 187:1568.0 188:37829.0 189:101525.0 190:16928.0 191:15100.0 192:2273.0 193:809.0 198:101.0 199:287.0 200:126.0 201:356.0 202:85.0 203:8802.0 204:4297.0 205:89.0 210:3.0 211:160.0 213:99.0 215:23.0 216:47.0 217:31.0 218:1280.0 220:1.0 221:234.0 223:3.0 228:36.0 229:28.0 230:19.0 231:1593.0 232:731.0 233:158.0 234:32.0 245:113.0 246:44.0 248:5.0 249:11.0 258:5.0 260:91.0 261:11.0 265:5.0 266:2.0 273:34.0 274:1.0 279:4.0 280:4.0 286:5.0 287:1.0 295:21.0 299:464.0 300:13.0 306:6.0 307:3.0 308:2.0 310:1.0 314:57.0 319:154.0 320:31.0 321:1.0 327:51.0 343:1.0 346:2.0 348:10.0 358:6.0 361:2.0 366:3.0 368:2.0 374:11.0 386:6.0 397:16.0 463:1.0 472:3.0 473:1.0 490:9.0
tyrosine	670802	218	381469	86:117.0 91:15.0 92:34.0 98:39.0 100:1184.0 101:47.0 102:44.0 130:112.0 132:42.0 144:2.0 163:71.0 165:27.0 179:321.0 180:48.0 181:24.0 183:7.0 192:19.0 193:24.0 207:35.0 218:2929.0 219:549.0 220:248.0 267:29.0 280:207.0 281:83.0 354:13.0 380:5.0 497:9.0	C00082	6057
tryptophan	781209	202	321686	85:32.0 86:353.0 88:140.0 90:236.0 98:21.0 99:120.0 100:3175.0 101:711.0 102:351.0 103:219.0 105:145.0 113:72.0 114:31.0 116:670.0 117:61.0 118:31.0 125:7.0 128:352.0 129:232.0 130:294.0 131:524.0 132:188.0 133:647.0 134:90.0 140:48.0 141:228.0 142:248.0 144:160.0 145:237.0 147:2380.0 148:130.0 149:57.0 152:30.0 155:152.0 156:117.0 158:158.0 159:61.0 160:56.0 161:76.0 162:50.0 170:101.0 172:120.0 173:132.0 182:207.0 183:135.0 184:51.0 185:190.0 186:161.0 189:9.0 190:227.0 195:71.0 196:91.0 198:84.0 199:353.0 200:390.0 201:214.0 202:19929.0 203:3889.0 204:1013.0 205:17.0 208:17.0 209:18.0 214:94.0 215:150.0 216:85.0 217:118.0 218:947.0 219:324.0 220:58.0 226:77.0 230:101.0 231:22.0 235:2.0 237:72.0 238:4.0 240:75.0 250:120.0 251:21.0 252:65.0 255:60.0 267:27.0 268:213.0 269:56.0 270:19.0 278:44.0 280:52.0 283:97.0 288:64.0 290:57.0 291:1080.0 292:263.0 293:304.0 295:63.0 300:25.0 301:14.0 302:33.0 303:131.0 309:825.0 310:501.0 311:65.0 312:21.0 317:2.0 319:22.0 323:23.0 324:442.0 325:129.0 326:199.0 330:12.0 339:34.0 351:24.0 353:21.0 354:52.0 355:141.0 356:19.0 367:40.0 377:140.0 379:38.0 383:2845.0 384:1315.0 385:367.0 386:64.0 389:2.0 396:14.0 397:157.0 398:1657.0 399:699.0 400:278.0 402:8.0 404:2.0 406:13.0 429:21.0 430:40.0 463:52.0	C00078	6305
trihydroxypyrazine NIST	505411	344	339458	88:18.0 91:150.0 98:73.0 99:1508.0 100:1273.0 101:173.0 102:122.0 103:83.0 104:46.0 109:2.0 111:144.0 114:135.0 115:137.0 117:515.0 118:76.0 119:40.0 120:113.0 124:23.0 126:321.0 127:167.0 128:138.0 129:109.0 131:758.0 132:117.0 133:301.0 139:11.0 140:85.0 142:184.0 144:83.0 147:4255.0 148:562.0 151:23.0 153:263.0 155:215.0 157:313.0 158:358.0 159:32.0 160:51.0 164:2.0 166:46.0 167:160.0 168:54.0 170:115.0 171:875.0 172:115.0 174:125.0 178:3.0 180:19.0 181:286.0 182:49.0 184:301.0 185:554.0 186:182.0 187:61.0 188:133.0 190:31.0 191:21.0 192:7.0 194:19.0 195:18.0 202:43.0 203:6.0 209:73.0 210:20.0 211:135.0 213:3.0 214:209.0 215:66.0 216:22.0 217:52.0 218:27.0 219:1.0 220:12.0 221:115.0 226:7.0 227:147.0 232:36.0 233:15.0 234:2.0 235:12.0 239:212.0 240:38.0 241:2271.0 242:458.0 243:129.0 244:5.0 245:19.0 246:104.0 247:50.0 255:592.0 256:210.0 257:212.0 260:1.0 267:6.0 268:24.0 269:30.0 270:178.0 271:78.0 272:57.0 273:2.0 279:3.0 281:142.0 284:4.0 286:4.0 287:5.0 288:43.0 293:3.0 294:10.0 299:18.0 301:93.0 302:8.0 307:11.0 309:8.0 312:133.0 314:55.0 315:6.0 317:4.0 318:6.0 320:3.0 322:29.0 327:3.0 328:25.0 329:2575.0 330:893.0 331:382.0 332:61.0 335:8.0 336:8.0 342:7.0 343:27.0 344:2514.0 345:701.0 346:298.0 347:77.0 354:1.0 363:1.0 364:3.0 367:17.0 373:37.0 378:3.0 385:1.0 394:7.0 405:2.0 421:1.0 427:2.0 436:4.0 465:2.0 468:2.0 469:10.0 477:4.0 493:2.0 495:3.0	n/a	20221599
trans-4-hydroxyproline	460567	158	199804	85:7.0 86:18.0 87:14.0 88:14.0 89:9.0 90:3.0 91:57.0 92:25.0 93:13.0 97:6.0 98:13.0 99:21.0 100:89.0 101:55.0 102:8.0 103:211.0 104:4.0 105:1.0 106:4.0 107:26.0 108:7.0 110:11.0 112:12.0 113:4.0 115:43.0 116:133.0 117:16.0 119:3.0 120:2.0 122:2.0 124:7.0 125:1.0 126:3.0 128:14.0 129:28.0 130:15.0 136:11.0 139:3.0 140:3.0 142:116.0 143:9.0 144:8.0 147:25.0 149:8.0 150:2.0 151:6.0 154:1.0 156:22.0 157:1.0 158:1376.0 159:177.0 160:42.0 161:4.0 162:1.0 164:1.0 170:45.0 172:1.0 174:1.0 175:1.0 182:1.0 194:2.0 198:2.0 203:2.0 206:2.0 213:1.0 215:4.0 216:2.0 225:1.0 231:3.0 235:1.0 236:2.0 239:2.0 241:6.0 243:3.0 244:2.0 248:1.0 252:2.0 255:2.0 258:2.0 259:1.0 260:60.0 261:2.0 263:1.0 264:1.0 271:2.0 273:1.0 281:1.0 284:3.0 285:1.0 290:1.0 294:1.0 296:1.0 302:6.0 305:5.0 312:2.0 314:3.0 315:4.0 316:2.0 319:6.0 322:3.0 327:2.0 331:2.0 333:5.0 343:1.0 348:5.0 350:1.0 351:2.0 358:4.0 360:2.0 361:1.0 365:1.0 367:2.0 369:3.0 374:2.0 377:3.0 380:4.0 383:1.0 385:1.0 388:5.0 392:4.0 393:2.0 394:3.0 395:1.0 401:2.0 406:1.0 407:5.0 415:2.0 416:1.0 421:1.0 423:7.0 427:2.0 429:3.0 430:1.0 433:1.0 439:6.0 440:3.0 447:1.0 449:2.0 453:3.0 454:1.0 458:1.0 462:6.0 467:1.0 470:1.0 475:3.0 476:1.0 477:6.0 479:8.0 484:2.0 488:7.0 492:2.0 499:3.0	C01157	5810
tocopherol alpha	1067178	237	199211	85:104.0 87:137.0 88:41.0 89:11.0 90:4.0 91:148.0 93:40.0 95:122.0 96:126.0 97:86.0 98:19.0 99:27.0 100:8.0 101:6.0 103:9.0 104:17.0 105:75.0 106:13.0 107:39.0 109:47.0 110:20.0 111:25.0 112:5.0 114:8.0 115:35.0 116:21.0 117:59.0 118:15.0 119:154.0 120:35.0 121:42.0 122:7.0 123:14.0 124:4.0 126:14.0 127:7.0 128:13.0 129:25.0 130:6.0 131:21.0 133:40.0 134:41.0 135:111.0 136:12.0 137:18.0 139:9.0 141:10.0 142:13.0 143:25.0 144:4.0 145:22.0 147:68.0 148:51.0 149:99.0 150:10.0 151:2.0 152:2.0 153:9.0 154:4.0 155:8.0 157:3.0 158:7.0 159:64.0 160:15.0 161:36.0 162:18.0 163:86.0 164:11.0 165:77.0 166:14.0 167:9.0 168:4.0 169:15.0 172:1.0 173:21.0 174:12.0 175:34.0 176:3.0 177:131.0 178:25.0 179:42.0 180:8.0 181:4.0 183:1.0 184:2.0 185:4.0 186:7.0 187:19.0 188:9.0 189:41.0 190:2.0 191:126.0 192:35.0 193:182.0 194:30.0 195:9.0 196:2.0 197:1.0 200:1.0 201:25.0 202:1.0 203:42.0 204:29.0 205:39.0 206:20.0 207:458.0 208:210.0 209:142.0 210:45.0 211:11.0 212:2.0 213:5.0 214:1.0 215:9.0 217:19.0 219:56.0 220:26.0 221:224.0 222:71.0 223:151.0 224:63.0 225:35.0 228:3.0 229:9.0 230:6.0 231:9.0 232:7.0 233:24.0 234:25.0 235:40.0 236:1407.0 237:2482.0 238:480.0 239:112.0 240:10.0 241:1.0 242:9.0 243:23.0 244:2.0 245:12.0 246:18.0 247:16.0 248:26.0 249:71.0 250:1.0 251:6.0 253:7.0 254:9.0 255:4.0 256:2.0 257:1.0 258:1.0 259:10.0 260:8.0 261:29.0 262:30.0 263:22.0 264:15.0 265:26.0 266:2.0 267:11.0 268:4.0 269:5.0 271:5.0 273:1.0 274:4.0 275:48.0 276:10.0 277:142.0 278:17.0 279:3.0 280:4.0 281:63.0 282:38.0 283:10.0 284:17.0 285:3.0 286:1.0 289:1.0 290:2.0 293:2.0 294:2.0 295:5.0 296:4.0 297:16.0 298:3.0 300:5.0 301:1.0 304:2.0 306:1.0 308:4.0 310:1.0 311:4.0 312:8.0 315:2.0 316:1.0 320:15.0 321:2.0 324:3.0 325:11.0 327:16.0 328:3.0 329:3.0 331:2.0 332:5.0 334:1.0 338:2.0 340:5.0 341:20.0 342:1.0 343:2.0 344:2.0 345:13.0 346:5.0 347:5.0 349:1.0 352:5.0 354:8.0 355:8.0 356:8.0 357:7.0 358:5.0 359:4.0 360:10.0 361:13.0 362:13.0 363:4.0 364:1.0 365:1.0 366:5.0 367:3.0 368:1.0 369:3.0 372:4.0 373:2.0 374:7.0 375:7.0 376:1.0 377:4.0 378:8.0 379:7.0 380:2.0 382:3.0 383:7.0 385:7.0 387:8.0 388:1.0 389:2.0 390:2.0 391:2.0 392:1.0 393:4.0 394:9.0 395:6.0 397:1.0 398:5.0 399:3.0 400:1.0 402:3.0 404:3.0 406:5.0 407:2.0 409:1.0 410:2.0 411:7.0 412:3.0 413:1.0 414:3.0 415:1.0 416:2.0 418:3.0 419:6.0 422:1.0 423:6.0 424:3.0 425:2.0 427:2.0 428:1.0 429:5.0 430:9.0 432:3.0 433:2.0 434:2.0 438:3.0 439:3.0 441:4.0 443:10.0 445:3.0 446:5.0 450:2.0 453:2.0 455:1.0 458:3.0 459:2.0 460:5.0 461:15.0 463:7.0 465:4.0 469:2.0 473:6.0 474:7.0 476:2.0 481:1.0 482:4.0 486:7.0 487:2.0 489:2.0 493:2.0 494:5.0 496:4.0 497:1.0 498:4.0 499:19.0 500:10.0	C02477	14985
threonine	410027	117	471756	85:240.0 86:805.0 87:760.0 88:202.0 93:1.0 98:139.0 99:221.0 100:3070.0 101:5186.0 102:1093.0 103:632.0 104:90.0 105:158.0 110:128.0 112:143.0 113:83.0 114:836.0 115:770.0 116:290.0 117:6224.0 118:810.0 119:469.0 120:11.0 128:1572.0 129:1635.0 130:1153.0 131:1138.0 132:1528.0 133:1857.0 134:418.0 135:153.0 137:41.0 139:18.0 140:3.0 142:9.0 144:182.0 145:16.0 146:160.0 147:4455.0 148:804.0 149:588.0 150:51.0 151:402.0 152:20.0 153:33.0 156:4.0 158:154.0 159:318.0 160:249.0 161:87.0 163:61.0 167:31.0 172:116.0 173:31.0 174:160.0 175:4.0 176:31.0 177:149.0 178:10.0 184:94.0 186:77.0 187:2.0 188:73.0 189:13.0 190:13.0 191:157.0 202:551.0 203:636.0 204:214.0 205:91.0 218:3629.0 219:3449.0 220:850.0 221:682.0 222:119.0 223:22.0 225:4.0 230:100.0 231:14.0 232:41.0 245:27.0 246:1.0 258:264.0 259:22.0 260:20.0 264:8.0 267:6.0 276:10.0 290:2.0 291:919.0 292:662.0 293:316.0 294:39.0 302:177.0 303:3.0 304:5.0 306:1.0 320:104.0 321:3.0 322:4.0 374:4.0 404:8.0 443:18.0	C00188	6288
threonic acid	497167	292	199262	86:2.0 89:214.0 90:4.0 92:93.0 93:57.0 95:1.0 99:8.0 100:9.0 101:144.0 102:985.0 103:1234.0 104:105.0 105:26.0 107:28.0 108:10.0 113:18.0 115:5.0 116:4.0 117:1493.0 118:105.0 119:89.0 123:1.0 127:13.0 129:137.0 130:742.0 131:341.0 132:49.0 133:624.0 134:70.0 135:7.0 143:143.0 145:1.0 147:3932.0 148:546.0 149:327.0 150:7.0 156:89.0 161:5.0 162:3.0 163:8.0 167:1.0 173:3.0 175:17.0 176:6.0 177:84.0 178:14.0 181:2.0 186:3.0 188:3.0 189:146.0 190:9.0 191:40.0 192:2.0 193:10.0 194:2.0 203:32.0 204:98.0 205:652.0 206:110.0 207:98.0 208:13.0 209:1.0 216:1.0 217:623.0 218:105.0 220:631.0 221:232.0 222:83.0 223:16.0 224:10.0 225:10.0 227:5.0 232:1.0 233:1.0 236:1.0 238:4.0 239:1.0 245:81.0 246:20.0 247:2.0 248:11.0 249:3.0 251:7.0 252:2.0 256:1.0 261:1.0 273:5.0 277:18.0 278:5.0 284:2.0 285:2.0 287:7.0 290:2.0 291:91.0 292:795.0 293:235.0 294:114.0 295:14.0 305:1.0 308:1.0 311:4.0 313:4.0 314:3.0 315:3.0 319:58.0 320:27.0 321:1.0 322:1.0 325:1.0 326:1.0 327:10.0 330:2.0 332:3.0 337:1.0 338:1.0 339:1.0 340:11.0 341:2.0 344:5.0 347:1.0 353:1.0 358:4.0 360:2.0 361:1.0 363:1.0 365:1.0 366:4.0 371:1.0 373:1.0 374:2.0 379:4.0 380:3.0 388:2.0 391:5.0 393:1.0 395:5.0 396:2.0 400:3.0 401:2.0 402:3.0 403:3.0 406:3.0 407:8.0 408:2.0 409:19.0 410:3.0 413:1.0 414:4.0 415:2.0 416:1.0 417:3.0 419:1.0 421:2.0 427:6.0 429:1.0 430:5.0 433:1.0 435:8.0 437:5.0 440:1.0 441:13.0 443:5.0 444:1.0 448:7.0 452:3.0 457:3.0 462:6.0 465:3.0 475:1.0 476:2.0 477:1.0 478:4.0 479:1.0 480:2.0 482:1.0 488:2.0 490:3.0 492:3.0 493:1.0 494:1.0 496:6.0 500:7.0	C01620	439535
threitol	467314	217	202661	85:64.0 87:55.0 88:18.0 89:326.0 90:8.0 91:65.0 92:7.0 93:590.0 95:158.0 99:56.0 101:1014.0 102:45.0 103:2102.0 104:169.0 105:112.0 110:13.0 111:1.0 113:2.0 115:101.0 116:377.0 117:1375.0 118:138.0 119:84.0 127:3.0 129:383.0 130:28.0 131:441.0 132:20.0 133:828.0 134:97.0 135:27.0 141:1.0 142:4.0 143:142.0 145:21.0 147:3667.0 148:502.0 149:315.0 151:1.0 171:1.0 175:76.0 177:24.0 180:1.0 189:420.0 190:104.0 191:289.0 192:18.0 193:16.0 200:2.0 203:7.0 204:319.0 205:607.0 206:106.0 207:54.0 215:10.0 217:1210.0 218:233.0 219:80.0 221:65.0 228:102.0 229:2.0 231:15.0 233:38.0 245:44.0 258:1.0 277:10.0 290:1.0 293:29.0 294:2.0 295:2.0 299:1.0 307:101.0 308:10.0 318:1.0 340:1.0 370:1.0 389:1.0 405:1.0 432:5.0 445:3.0 496:13.0 498:3.0	n/a	169019
taurine	556913	326	203213	85:5296.0 86:67964.0 87:10659.0 88:4801.0 89:2443.0 90:833.0 91:1200.0 92:840.0 93:3213.0 94:464.0 95:2166.0 96:416.0 97:453.0 98:3018.0 99:4183.0 100:120571.0 101:15909.0 102:10529.0 103:6292.0 104:1648.0 105:2817.0 106:695.0 107:691.0 108:338.0 109:144.0 110:385.0 111:214.0 112:384.0 113:8070.0 114:25269.0 115:11212.0 116:9628.0 117:12427.0 118:2534.0 119:7189.0 120:1053.0 121:727.0 122:1303.0 123:1687.0 124:314.0 125:254.0 126:188.0 127:338.0 128:554.0 129:2772.0 130:56127.0 131:27094.0 132:9772.0 133:77919.0 134:11753.0 135:6842.0 136:780.0 137:1139.0 138:313.0 139:276.0 140:125.0 141:207.0 142:614.0 143:363.0 144:961.0 145:660.0 146:6598.0 147:221643.0 148:34356.0 149:19639.0 150:2247.0 151:1503.0 152:1407.0 153:2620.0 154:383.0 155:214.0 156:643.0 157:191.0 158:2595.0 159:595.0 160:19510.0 161:3603.0 162:1582.0 163:143.0 164:158.0 165:704.0 166:138.0 167:95.0 168:37.0 169:11.0 170:231.0 171:434.0 172:18182.0 173:3751.0 174:80397.0 175:14826.0 176:6758.0 177:1306.0 178:330.0 179:119.0 180:353.0 181:280.0 182:103.0 183:71.0 184:130.0 185:43.0 186:292.0 187:1104.0 188:39582.0 189:8015.0 190:3633.0 191:870.0 192:238.0 193:163.0 194:163.0 195:767.0 196:2388.0 197:537.0 198:350.0 199:114.0 200:73.0 201:18.0 202:108.0 203:70.0 204:1075.0 205:454.0 206:243.0 207:170.0 208:76.0 209:272.0 210:542.0 211:4067.0 212:741.0 213:509.0 214:100.0 215:57.0 216:69.0 217:36.0 218:80.0 219:23.0 220:51.0 221:71.0 222:102.0 223:38.0 224:88.0 225:25708.0 226:4587.0 227:3407.0 228:482.0 229:195.0 230:68.0 231:70.0 232:56.0 233:29.0 234:41.0 235:9.0 236:31.0 237:47.0 238:14894.0 239:2722.0 240:2089.0 241:607.0 242:191.0 243:87.0 244:68.0 245:29.0 246:162.0 247:46.0 248:6923.0 249:1803.0 250:852.0 251:142.0 252:790.0 253:204.0 254:592.0 255:154.0 256:92.0 257:37.0 258:47.0 259:28.0 260:26.0 261:31.0 262:235.0 263:81.0 264:59.0 265:53.0 266:83.0 267:59.0 268:99.0 269:63.0 270:76.0 271:82.0 272:67.0 273:65.0 274:46.0 275:31.0 276:64.0 277:52.0 278:58.0 279:53.0 280:70.0 281:69.0 282:90.0 283:89.0 284:94.0 285:71.0 286:85.0 287:78.0 288:77.0 289:60.0 290:60.0 291:62.0 292:47.0 293:60.0 294:74.0 295:57.0 296:83.0 297:65.0 298:69.0 299:81.0 300:69.0 301:51.0 302:30.0 303:32.0 304:21.0 305:7.0 306:8.0 307:17.0 308:6.0 309:7.0 310:33.0 311:13.0 312:54.0 313:29.0 314:3.0 315:22.0 316:10.0 317:2.0 318:5.0 319:3.0 320:5.0 321:12.0 322:4.0 323:20.0 324:121.0 325:2983.0 326:105990.0 327:31215.0 328:20198.0 329:4474.0 330:1468.0 331:279.0 332:106.0 333:55.0 334:26.0 335:19.0 336:17.0 337:10.0 338:6.0 340:5.0 343:16.0 345:19.0 346:24.0 347:36.0 348:38.0 349:29.0 350:23.0 351:12.0 352:7.0 353:4.0 355:1.0 359:8.0 360:6.0 361:6.0 362:22.0 363:10.0 364:16.0 365:17.0 366:14.0 367:25.0 368:13.0 369:4.0 370:7.0 373:1.0 376:2.0 377:10.0 378:9.0 379:9.0 380:29.0 381:22.0 382:20.0 383:18.0 384:11.0 385:13.0 386:11.0 387:3.0 389:1.0 393:14.0 394:1.0 395:20.0 396:11.0 397:13.0 398:15.0 399:14.0 400:19.0 401:3.0 402:5.0 406:7.0 412:10.0 413:16.0 414:18.0 415:15.0 416:11.0 417:19.0 418:3.0 419:10.0 420:1.0 421:4.0 422:4.0 424:5.0 425:12.0 427:2.0 428:2.0 430:4.0 431:8.0 432:14.0 433:8.0 434:21.0 435:7.0 436:18.0 437:2.0 439:2.0 442:8.0 444:2.0 445:4.0 446:19.0 447:19.0 448:4.0 449:8.0 450:4.0 451:6.0 452:10.0 453:9.0 454:8.0 455:9.0 457:5.0 458:3.0 459:3.0 460:7.0 461:15.0 462:6.0 463:2.0 464:2.0 465:3.0 466:17.0 467:9.0 468:13.0 469:12.0 470:13.0 471:3.0 472:12.0 473:10.0 474:1.0 475:6.0 476:1.0 477:2.0 478:9.0 479:3.0 481:7.0 482:5.0 483:3.0 485:11.0 486:14.0 487:5.0 489:19.0 490:9.0 491:10.0 492:12.0 493:11.0 494:8.0 495:1.0 497:10.0 498:19.0 499:3.0 500:12.0	C00245	1123
tagatose	632392	307	228911	85:134.0 87:13.0 88:56.0 89:3196.0 90:46.0 93:48.0 95:314.0 96:12.0 98:113.0 100:726.0 101:388.0 102:81.0 103:24235.0 104:2031.0 105:332.0 106:7.0 107:1059.0 108:4.0 110:77.0 113:162.0 114:680.0 116:88.0 117:1522.0 118:355.0 123:47.0 124:228.0 126:12.0 129:730.0 131:216.0 133:2283.0 136:35.0 140:17.0 142:134.0 144:54.0 149:151.0 159:57.0 163:115.0 166:80.0 170:17.0 172:792.0 174:1139.0 175:180.0 176:64.0 177:33.0 179:3.0 180:6.0 184:454.0 186:77.0 188:67.0 189:1393.0 190:215.0 191:247.0 197:1.0 199:121.0 200:63.0 201:160.0 202:147.0 204:421.0 205:561.0 213:18.0 214:62.0 216:151.0 217:9233.0 218:1912.0 219:665.0 220:47.0 232:12.0 236:8.0 238:25.0 244:46.0 245:53.0 248:2.0 250:1.0 251:7.0 252:1.0 253:4.0 254:4.0 260:54.0 262:90.0 263:243.0 264:59.0 268:7.0 269:6.0 274:30.0 275:49.0 276:32.0 277:686.0 278:209.0 279:42.0 280:2.0 281:11.0 282:9.0 283:9.0 291:39.0 292:2.0 293:1.0 294:1.0 295:4.0 296:3.0 297:1.0 299:6.0 302:6.0 303:36.0 306:87.0 307:2515.0 308:778.0 309:299.0 310:98.0 311:4.0 312:1.0 316:111.0 318:28.0 319:92.0 321:3.0 323:2.0 324:1.0 325:3.0 326:1.0 327:3.0 328:4.0 335:45.0 339:1.0 342:4.0 354:1.0 357:7.0 358:1.0 360:4.0 361:3.0 362:1.0 364:245.0 365:48.0 366:17.0 375:2.0 376:2.0 378:4.0 380:1.0 381:1.0 382:1.0 383:1.0 386:1.0 387:1.0 388:1.0 389:1.0 402:1.0 403:1.0 405:2.0 409:1.0 410:1.0 422:1.0 433:2.0 434:1.0 435:2.0 439:3.0 440:1.0 447:1.0 448:2.0 449:5.0 450:2.0 461:2.0 462:8.0 463:1.0 464:2.0 465:2.0
sucrose	916949	271	203674	85:4313.0 86:1685.0 87:4224.0 88:3784.0 89:11253.0 90:1551.0 91:24387.0 92:12217.0 93:1504.0 94:536.0 95:1204.0 96:997.0 97:2460.0 98:839.0 99:5412.0 100:1760.0 101:13713.0 102:5586.0 103:98022.0 104:9486.0 105:5393.0 106:950.0 107:6803.0 108:804.0 109:6380.0 110:3229.0 111:4689.0 112:742.0 113:5804.0 114:1397.0 115:5729.0 116:5106.0 117:26674.0 118:3267.0 119:4155.0 120:492.0 121:418.0 122:76.0 123:180.0 124:96.0 125:1276.0 126:1111.0 127:4764.0 128:1110.0 129:74124.0 130:14247.0 131:17858.0 132:2776.0 133:29245.0 134:13420.0 135:3491.0 136:659.0 137:277.0 138:61.0 139:2111.0 140:716.0 141:3202.0 142:2857.0 143:14024.0 144:2130.0 145:3742.0 146:979.0 147:130559.0 148:19372.0 149:17129.0 150:2090.0 151:2172.0 152:300.0 153:2754.0 154:827.0 155:10168.0 156:1958.0 157:11772.0 158:1657.0 159:2037.0 160:299.0 161:1265.0 162:222.0 163:2422.0 164:353.0 165:278.0 166:150.0 167:980.0 168:248.0 169:54937.0 170:8178.0 171:4816.0 172:599.0 173:2315.0 174:459.0 175:2130.0 176:338.0 177:2736.0 178:389.0 179:280.0 180:71.0 181:1107.0 182:355.0 183:3971.0 184:2408.0 185:1472.0 186:285.0 187:827.0 188:139.0 189:13432.0 190:2955.0 191:16670.0 192:2901.0 193:1705.0 194:175.0 195:162.0 196:53.0 197:198.0 198:71.0 199:1483.0 200:190.0 201:1098.0 202:381.0 203:3668.0 204:8702.0 205:5406.0 206:1378.0 207:2064.0 208:472.0 209:239.0 210:42.0 211:157.0 212:19.0 213:159.0 214:65.0 215:3580.0 216:962.0 217:74062.0 218:17497.0 219:8021.0 220:1375.0 221:3696.0 222:789.0 223:448.0 224:51.0 225:70.0 226:18.0 227:1109.0 228:240.0 229:3339.0 230:4044.0 231:3894.0 232:1253.0 233:1326.0 234:338.0 235:135.0 236:35.0 237:33.0 238:7.0 239:225.0 240:36.0 241:950.0 242:303.0 243:14346.0 244:3290.0 245:3681.0 246:1287.0 247:1168.0 248:234.0 249:126.0 250:37.0 251:37.0 252:6.0 253:20.0 254:22.0 255:652.0 256:191.0 257:4021.0 258:992.0 259:1772.0 260:359.0 261:172.0 262:66.0 263:144.0 264:35.0 265:244.0 266:32.0 267:67.0 268:17.0 269:36.0 270:35.0 271:12852.0 272:3048.0 273:2282.0 274:430.0 275:273.0 276:67.0 277:143.0 278:95.0 279:56.0 280:11.0 281:96.0 282:20.0 283:38.0 284:22.0 285:42.0 286:22.0 287:61.0 288:71.0 289:174.0 290:62.0 291:1270.0 292:342.0 293:305.0 294:48.0 295:29.0 296:2.0 297:13.0 298:3.0 299:22.0 300:18.0 301:26.0 302:17.0 303:197.0 304:90.0 305:1047.0 306:503.0 307:186.0 308:29.0 309:11.0 310:12.0 311:10.0 313:4.0 314:8.0 315:20.0 316:16.0 317:460.0 318:156.0 319:2223.0 320:659.0 321:317.0 323:12.0 324:3.0 325:15.0 326:14.0 327:13.0 329:11.0 330:4.0 331:1101.0 332:493.0 333:353.0 334:51.0 335:51.0 336:18.0 337:3.0 341:1.0 342:6.0 343:13.0 345:302.0 346:42.0 347:141.0 348:17.0 349:58.0 350:15.0 351:1.0 355:3.0 357:12.0 358:7.0 359:42.0 360:1345.0 361:43753.0 362:14089.0 363:6759.0 364:1533.0 365:466.0 366:46.0 367:21.0 368:18.0 373:7.0 374:6.0 377:6.0 378:8.0 379:12.0 382:3.0 383:3.0 385:4.0 395:9.0 396:7.0 397:4.0 398:3.0 399:7.0 400:2.0 401:5.0 402:3.0 403:1.0 405:8.0 415:1.0 417:15.0 419:4.0 420:4.0 421:4.0 429:2.0 430:7.0 431:9.0 433:6.0 434:5.0 435:146.0 436:516.0 437:4462.0 439:245.0 448:1.0 449:23.0 450:460.0 451:1309.0 452:463.0 453:177.0 497:2.0 498:5.0	C00089	5988
succinic acid	370724	247	293854	85:7562.0 86:6889.0 87:3755.0 88:1316.0 89:6707.0 90:2168.0 91:304.0 92:238.0 93:214.0 94:1341.0 95:788.0 96:2850.0 97:3058.0 98:15969.0 99:2754.0 100:2273.0 101:3914.0 102:2917.0 103:7196.0 104:1561.0 105:3165.0 106:446.0 108:614.0 109:925.0 110:111.0 111:659.0 112:1437.0 113:9309.0 115:11615.0 116:15293.0 117:10559.0 118:2717.0 119:2833.0 120:31.0 121:614.0 122:683.0 124:1992.0 125:1873.0 128:2614.0 129:52901.0 130:5164.0 131:17728.0 132:3735.0 133:25113.0 135:1282.0 137:183.0 138:1634.0 139:130.0 140:14343.0 141:229.0 143:1586.0 144:116.0 145:3242.0 148:71908.0 149:49576.0 150:4165.0 151:1481.0 152:5204.0 153:208.0 154:113.0 156:402.0 157:2929.0 158:254.0 159:504.0 162:1149.0 163:1713.0 164:217.0 165:604.0 166:624.0 167:16449.0 168:1285.0 169:244.0 172:37480.0 173:13854.0 175:1265.0 178:448.0 180:158.0 181:100.0 182:177.0 187:374.0 188:329.0 190:833.0 194:9132.0 195:763.0 196:114.0 197:145.0 199:339.0 201:214.0 203:2312.0 204:1149.0 205:554.0 206:115.0 208:321.0 209:6984.0 210:841.0 211:115.0 212:189.0 213:160.0 214:134.0 215:76.0 216:3.0 217:1336.0 218:5159.0 219:798.0 220:474.0 225:126.0 231:409.0 237:11.0 240:42.0 241:11.0 245:404.0 247:55600.0 248:10663.0 249:5110.0 250:871.0 251:248.0 252:9.0 253:15.0 262:2422.0 263:279.0 264:188.0 265:34.0 266:6.0 269:106.0 270:15.0 284:111.0 297:6.0 298:2.0 300:460.0 301:185.0 302:190.0 304:22.0 306:10.0 309:54.0 316:55.0 317:63.0 351:25.0 352:34.0 373:11.0 374:65.0
stigmasterol	1110434	159	199227	85:338.0 87:7.0 88:18.0 89:101.0 90:13.0 91:3177.0 92:471.0 93:2738.0 94:496.0 95:2308.0 96:514.0 97:1648.0 98:96.0 99:100.0 100:3.0 101:188.0 102:4.0 103:344.0 104:108.0 105:2670.0 106:384.0 107:1948.0 108:278.0 109:1101.0 110:147.0 111:152.0 113:25.0 114:3.0 115:459.0 116:162.0 117:921.0 118:241.0 119:2033.0 120:736.0 121:1072.0 122:157.0 123:402.0 124:33.0 125:26.0 127:82.0 128:248.0 129:5019.0 130:768.0 131:1263.0 132:293.0 133:1665.0 134:289.0 135:521.0 136:51.0 137:161.0 138:9.0 139:461.0 140:26.0 141:174.0 142:117.0 143:788.0 144:217.0 145:1525.0 146:293.0 147:985.0 148:146.0 149:138.0 150:10.0 151:43.0 152:11.0 153:10.0 154:17.0 155:276.0 156:81.0 157:566.0 158:263.0 159:1381.0 160:266.0 161:583.0 162:67.0 163:166.0 164:16.0 165:60.0 166:11.0 167:32.0 168:23.0 169:199.0 170:40.0 171:254.0 172:78.0 173:501.0 174:85.0 175:134.0 176:36.0 177:42.0 178:26.0 179:30.0 180:9.0 181:46.0 182:22.0 183:99.0 184:25.0 185:241.0 186:59.0 187:152.0 188:29.0 189:118.0 190:1.0 191:117.0 192:53.0 193:120.0 194:1.0 195:38.0 196:44.0 197:108.0 198:28.0 199:234.0 200:60.0 201:116.0 202:13.0 203:42.0 204:30.0 205:22.0 206:15.0 207:131.0 208:121.0 209:32.0 210:3.0 211:180.0 212:70.0 213:373.0 214:102.0 215:252.0 216:37.0 217:69.0 219:16.0 221:63.0 222:9.0 223:13.0 224:7.0 225:43.0 226:42.0 227:92.0 228:102.0 229:57.0 230:3.0 231:7.0 235:3.0 236:3.0 237:2.0 238:4.0 239:82.0 240:40.0 241:63.0 242:28.0 243:58.0 244:9.0 245:1.0 246:2.0 247:1.0 248:1.0 249:10.0 250:1.0 251:3.0 253:236.0 254:100.0 255:762.0 256:162.0 257:69.0 263:2.0 267:47.0 268:5.0 271:87.0 272:9.0 273:17.0 274:2.0 278:7.0 279:10.0 281:146.0 282:166.0 283:55.0 284:4.0 285:1.0 288:3.0 289:1.0 295:19.0 296:14.0 300:1.0 301:6.0 302:1.0 303:1.0 305:3.0 307:1.0 309:13.0 316:3.0 320:4.0 323:1.0 325:1.0 326:5.0 327:1.0 328:4.0 329:10.0 330:4.0 333:2.0 335:1.0 340:3.0 341:10.0 342:4.0 343:59.0 344:28.0 345:23.0 346:3.0 348:2.0 351:99.0 352:75.0 353:28.0 354:69.0 355:212.0 356:60.0 357:26.0 358:4.0 359:1.0 361:2.0 370:2.0 372:40.0 373:24.0 374:2.0 379:109.0 380:88.0 391:4.0 393:5.0 394:298.0 395:218.0 396:56.0 397:4.0 399:4.0 400:1.0 401:2.0 403:2.0 412:1.0 414:4.0 420:1.0 429:25.0 430:1.0 434:1.0 436:1.0 441:3.0 443:3.0 463:1.0 466:2.0 467:3.0 469:20.0 470:24.0 471:5.0 481:3.0 483:10.0 484:169.0 485:180.0 486:60.0 487:3.0 489:1.0 494:1.0 499:2.0	C05442	5280794
stearic acid	787358	117	199195	85:700.0 86:253.0 87:125.0 88:82.0 89:447.0 90:48.0 91:171.0 92:25.0 93:426.0 94:40.0 95:1020.0 96:117.0 97:1024.0 98:749.0 99:386.0 100:49.0 101:187.0 102:22.0 105:450.0 106:48.0 107:188.0 108:13.0 109:271.0 110:45.0 111:412.0 112:177.0 113:76.0 114:7.0 115:100.0 116:947.0 117:16820.0 118:1585.0 119:678.0 120:23.0 121:138.0 122:16.0 123:71.0 124:16.0 125:94.0 126:45.0 127:79.0 128:37.0 129:7299.0 130:922.0 131:2322.0 132:6198.0 133:1200.0 134:270.0 135:99.0 136:9.0 137:9.0 138:16.0 139:36.0 140:22.0 141:52.0 142:5.0 143:471.0 144:53.0 145:3620.0 146:435.0 147:90.0 148:23.0 151:6.0 152:2.0 153:30.0 154:45.0 155:20.0 156:1.0 157:120.0 158:25.0 159:298.0 160:29.0 161:8.0 163:5.0 165:3.0 167:22.0 168:18.0 169:10.0 170:3.0 171:256.0 172:27.0 173:65.0 174:24.0 176:3.0 178:10.0 179:5.0 180:3.0 181:13.0 182:4.0 183:3.0 185:345.0 186:52.0 187:218.0 188:70.0 190:1.0 191:6.0 193:6.0 194:7.0 195:1.0 196:5.0 197:9.0 198:6.0 199:80.0 200:3.0 201:569.0 202:92.0 203:32.0 207:39.0 209:11.0 210:18.0 211:3.0 212:2.0 213:58.0 214:22.0 215:80.0 216:12.0 217:3.0 219:6.0 222:10.0 223:36.0 224:11.0 225:3.0 226:1.0 227:71.0 228:28.0 229:32.0 230:5.0 234:1.0 237:6.0 238:7.0 239:12.0 241:76.0 242:14.0 243:69.0 244:24.0 245:7.0 246:6.0 251:7.0 254:3.0 255:48.0 256:1.0 257:112.0 258:24.0 259:7.0 261:8.0 262:4.0 264:4.0 266:3.0 267:1.0 269:20.0 270:5.0 271:37.0 272:6.0 274:1.0 275:1.0 276:1.0 278:1.0 280:3.0 281:11.0 282:2.0 283:16.0 284:2.0 285:26.0 286:7.0 287:2.0 288:5.0 289:1.0 291:2.0 292:3.0 293:4.0 296:3.0 297:108.0 298:28.0 299:44.0 300:19.0 301:2.0 303:6.0 304:3.0 310:2.0 311:6.0 312:2.0 313:109.0 314:50.0 315:19.0 316:1.0 317:2.0 320:7.0 323:15.0 327:13.0 328:17.0 330:1.0 331:1.0 332:3.0 334:3.0 336:1.0 337:1.0 339:16.0 340:74.0 341:1836.0 342:838.0 343:224.0 344:38.0 345:2.0 346:8.0 347:5.0 349:2.0 350:2.0 351:5.0 352:1.0 353:14.0 355:2.0 356:165.0 357:88.0 358:13.0 359:2.0 362:3.0 365:4.0 366:9.0 367:3.0 369:8.0 370:2.0 373:1.0 374:1.0 375:3.0 376:1.0 377:2.0 378:1.0 379:1.0 380:6.0 381:1.0 382:3.0 384:6.0 385:5.0 386:2.0 388:1.0 391:5.0 395:3.0 397:3.0 398:4.0 399:2.0 400:4.0 401:3.0 402:7.0 406:8.0 409:1.0 410:1.0 412:4.0 415:1.0 421:1.0 422:7.0 424:1.0 425:6.0 426:3.0 430:4.0 431:2.0 432:3.0 434:2.0 435:4.0 436:1.0 437:1.0 438:2.0 439:3.0 440:4.0 443:1.0 445:9.0 446:1.0 447:3.0 448:1.0 449:4.0 450:1.0 451:6.0 452:5.0 453:5.0 454:8.0 455:2.0 460:1.0 462:2.0 467:6.0 470:8.0 472:7.0 479:1.0 485:2.0 487:1.0 490:1.0 496:1.0 497:1.0 500:3.0	C01530	5281
sorbitol	669361	319	437279	85:7.0 86:25.0 89:193.0 90:9.0 95:54.0 97:540.0 98:279.0 99:7.0 101:116.0 103:8893.0 104:536.0 105:79.0 106:3.0 108:31.0 109:175.0 111:16.0 112:147.0 113:196.0 115:284.0 116:270.0 117:2147.0 118:143.0 125:76.0 126:85.0 129:1871.0 131:746.0 132:141.0 133:792.0 136:14.0 141:18.0 142:17.0 143:622.0 145:26.0 147:5635.0 148:384.0 149:408.0 150:9.0 151:1.0 154:1861.0 155:354.0 156:114.0 157:1098.0 158:148.0 159:160.0 160:28.0 167:50.0 169:156.0 171:72.0 174:40.0 175:45.0 177:76.0 183:288.0 184:84.0 185:73.0 187:67.0 189:1014.0 190:111.0 191:1101.0 192:167.0 193:21.0 203:106.0 204:888.0 205:4448.0 206:774.0 207:23.0 213:27.0 215:50.0 217:9179.0 219:470.0 226:10.0 227:27.0 229:263.0 230:142.0 231:434.0 232:128.0 233:36.0 239:29.0 241:42.0 245:2.0 247:5.0 248:31.0 254:137.0 255:176.0 256:103.0 257:53.0 259:232.0 260:58.0 261:19.0 270:50.0 272:34.0 273:1.0 274:2.0 275:28.0 277:339.0 278:109.0 279:22.0 291:109.0 300:6.0 305:190.0 306:154.0 307:1804.0 308:565.0 309:237.0 310:5.0 315:11.0 319:2465.0 320:803.0 321:308.0 322:31.0 329:7.0 330:2.0 331:388.0 332:83.0 333:61.0 334:5.0 335:8.0 336:1.0 338:4.0 345:152.0 346:3.0 364:2.0 365:2.0 374:45.0 375:16.0 378:7.0 379:7.0 390:1.0 419:25.0 420:3.0 421:96.0 422:20.0 423:1.0 426:10.0 440:3.0 452:17.0 461:3.0 472:27.0	C00794	5780
shikimic acid	609587	204	273447	85:53.0 86:703.0 87:68.0 88:174.0 89:56.0 93:27.0 99:142.0 100:1659.0 101:650.0 102:61.0 107:219.0 110:67.0 114:525.0 116:2126.0 117:500.0 118:87.0 121:3.0 124:4.0 128:98.0 129:465.0 130:533.0 131:69.0 132:309.0 134:351.0 141:18.0 143:36.0 144:290.0 146:69.0 147:273.0 149:279.0 152:104.0 155:302.0 157:34.0 158:30.0 162:73.0 169:83.0 170:28.0 171:347.0 172:166.0 173:60.0 185:65.0 188:462.0 189:135.0 190:103.0 192:86.0 194:24.0 197:25.0 201:102.0 202:51.0 203:30.0 204:8150.0 205:1483.0 206:761.0 207:199.0 214:3.0 215:30.0 216:29.0 217:177.0 218:75.0 224:24.0 225:40.0 229:2.0 230:27.0 233:18.0 236:17.0 238:17.0 240:17.0 242:2.0 243:9.0 244:30.0 245:15.0 246:11.0 247:2.0 250:48.0 252:5.0 257:5.0 258:11.0 259:5.0 260:14.0 262:6.0 263:21.0 271:35.0 274:53.0 275:33.0 276:3.0 278:4.0 283:21.0 285:22.0 287:48.0 288:26.0 289:375.0 290:92.0 291:10.0 293:10.0 295:5.0 303:1.0 304:10.0 305:16.0 306:16.0 308:6.0 313:11.0 315:2.0 317:60.0 320:3.0 322:1.0 323:2.0 324:12.0 325:5.0 326:1.0 328:37.0 331:1.0 336:18.0 337:8.0 341:26.0 342:27.0 345:9.0 348:24.0 350:22.0 353:4.0 354:14.0 357:6.0 359:28.0 360:37.0 361:23.0 362:26.0 363:16.0 367:3.0 368:5.0 369:4.0 371:33.0 376:25.0 377:145.0 378:67.0 379:35.0 380:22.0 383:22.0 384:3.0 385:28.0 386:20.0 387:10.0 388:2.0 389:11.0 391:28.0 393:18.0 394:4.0 395:6.0 396:28.0 397:8.0 398:15.0 399:11.0 400:21.0 402:6.0 403:3.0 404:4.0 408:15.0 411:26.0 412:15.0 415:1.0 416:33.0 417:1.0 419:20.0 421:37.0 423:9.0 424:33.0 425:10.0 426:15.0 428:9.0 430:49.0 432:2.0 434:1.0 437:17.0 438:4.0 439:23.0 441:16.0 444:7.0 446:33.0 447:7.0 448:18.0 449:9.0 451:11.0 453:43.0 455:7.0 456:18.0 457:3.0 458:7.0 460:12.0 461:21.0 462:13.0 463:21.0 464:48.0 465:33.0 466:4.0 467:11.0 470:19.0 471:2.0 474:9.0 475:4.0 476:20.0 478:20.0 479:37.0 480:1.0 481:1.0 482:9.0 483:29.0 484:39.0 485:5.0 486:11.0 487:8.0 488:7.0 491:21.0 493:7.0 498:12.0 499:16.0 500:15.0
serine	391397	204	227962	85:291.0 86:1295.0 87:675.0 88:1087.0 89:864.0 90:47.0 92:50.0 93:16.0 97:18.0 98:65.0 99:114.0 100:17725.0 101:2373.0 102:1134.0 103:3887.0 104:329.0 105:468.0 106:100.0 108:117.0 109:26.0 110:268.0 112:15.0 113:132.0 114:2111.0 115:1502.0 116:6271.0 117:2419.0 118:354.0 119:583.0 120:127.0 121:55.0 128:120.0 129:339.0 130:2106.0 131:2160.0 132:3257.0 133:4064.0 134:689.0 135:345.0 136:143.0 137:3.0 139:22.0 142:69.0 144:570.0 145:37.0 146:453.0 147:10930.0 148:1742.0 149:1027.0 150:131.0 152:32.0 157:37.0 158:407.0 159:315.0 160:96.0 162:87.0 163:400.0 164:52.0 167:11.0 171:6.0 172:534.0 173:58.0 174:850.0 175:227.0 176:73.0 177:63.0 180:78.0 184:128.0 188:5127.0 189:1808.0 190:839.0 191:241.0 195:6.0 198:29.0 199:60.0 200:27.0 201:36.0 202:80.0 203:440.0 204:26079.0 205:5181.0 206:2190.0 207:20.0 208:10.0 214:1.0 215:10.0 216:986.0 217:228.0 218:14857.0 219:3393.0 220:1219.0 221:170.0 224:8.0 225:13.0 232:24.0 234:19.0 240:120.0 254:12.0 261:19.0 262:40.0 273:12.0 276:12.0 278:1245.0 279:382.0 280:165.0 284:37.0 285:24.0 286:24.0 290:13.0 291:1.0 292:4.0 298:29.0 299:76.0 300:8.0 306:478.0 307:198.0 308:75.0 309:13.0 314:28.0 317:7.0 333:21.0 336:9.0 347:12.0 348:13.0 351:9.0 355:6.0 357:7.0 364:13.0 366:3.0 368:13.0 376:28.0 389:1.0 394:10.0 401:19.0 403:2.0 408:19.0 409:10.0 410:30.0 415:12.0 416:3.0 426:7.0 428:18.0 433:1.0 438:14.0 440:6.0 442:2.0 450:6.0 461:8.0 464:12.0 469:2.0 470:9.0 479:1.0 486:1.0 487:9.0 491:1.0 492:21.0 494:2.0 498:19.0 499:7.0 500:5.0	C00065	5951
salicylic acid	480445	267	199200	85:187.0 86:25.0 87:72.0 88:1.0 89:245.0 90:160.0 91:1766.0 92:425.0 93:149.0 94:3.0 95:122.0 97:92.0 98:23.0 99:8.0 100:498.0 101:55.0 102:29.0 103:165.0 104:34.0 105:321.0 106:19.0 107:53.0 108:3.0 109:16.0 110:37.0 111:17.0 113:50.0 114:7.0 115:314.0 116:4.0 117:108.0 118:42.0 119:148.0 120:121.0 121:122.0 122:14.0 123:51.0 124:5.0 126:104.0 127:11.0 128:4.0 130:80.0 131:131.0 132:22.0 133:648.0 134:134.0 135:2199.0 136:271.0 137:143.0 138:9.0 139:4.0 140:1.0 141:3.0 142:3.0 144:2.0 145:4.0 146:81.0 147:608.0 148:139.0 149:1063.0 150:156.0 151:299.0 152:12.0 153:23.0 155:28.0 159:86.0 160:32.0 161:32.0 162:12.0 163:55.0 164:4.0 165:18.0 166:6.0 167:4.0 172:2.0 173:3.0 175:199.0 176:19.0 177:81.0 178:19.0 179:282.0 180:43.0 181:149.0 182:14.0 183:9.0 184:8.0 186:1.0 188:53.0 189:5.0 190:10.0 191:23.0 192:7.0 193:459.0 194:172.0 195:110.0 196:10.0 197:5.0 198:1.0 200:3.0 202:66.0 203:8.0 204:31.0 206:7.0 207:8.0 208:9.0 209:829.0 210:181.0 211:87.0 212:16.0 215:5.0 216:21.0 218:69.0 219:13.0 220:3.0 221:36.0 223:12.0 224:4.0 225:36.0 226:9.0 227:8.0 228:2.0 229:2.0 231:4.0 232:404.0 233:232.0 234:76.0 235:24.0 236:6.0 238:1.0 239:2.0 242:1.0 244:6.0 246:7.0 248:6.0 249:220.0 250:75.0 251:49.0 252:6.0 254:3.0 255:5.0 256:6.0 257:2.0 258:4.0 259:3.0 260:7.0 261:11.0 264:8.0 265:54.0 266:29.0 267:3696.0 268:813.0 269:331.0 270:61.0 271:12.0 272:7.0 274:1.0 275:2.0 276:10.0 278:2.0 281:3.0 282:7.0 284:1.0 285:4.0 286:4.0 287:8.0 290:4.0 291:2.0 293:1.0 295:6.0 296:2.0 297:1.0 300:14.0 302:2.0 303:2.0 304:3.0 305:14.0 306:2.0 308:1.0 309:1.0 310:7.0 311:4.0 312:2.0 313:5.0 315:4.0 316:1.0 317:5.0 319:3.0 320:6.0 322:3.0 323:4.0 324:5.0 327:4.0 330:3.0 331:1.0 333:7.0 334:19.0 335:3.0 336:9.0 337:3.0 340:3.0 341:1.0 342:1.0 343:6.0 344:1.0 345:9.0 346:2.0 347:1.0 348:1.0 349:34.0 350:17.0 351:5.0 352:6.0 354:14.0 355:2.0 357:1.0 358:5.0 360:7.0 361:11.0 362:3.0 363:1.0 365:7.0 366:4.0 367:1.0 368:7.0 374:1.0 375:9.0 376:3.0 377:1.0 378:4.0 379:4.0 381:5.0 382:3.0 383:1.0 384:6.0 385:2.0 386:4.0 387:2.0 388:2.0 390:12.0 392:5.0 394:2.0 396:2.0 397:5.0 398:4.0 399:1.0 400:5.0 401:3.0 402:5.0 403:9.0 404:2.0 405:10.0 407:12.0 408:4.0 410:2.0 411:4.0 412:1.0 414:2.0 415:2.0 417:1.0 418:4.0 419:8.0 421:5.0 422:2.0 423:5.0 424:8.0 425:3.0 426:1.0 427:3.0 428:8.0 429:1.0 430:3.0 431:3.0 434:3.0 435:4.0 436:1.0 438:14.0 439:8.0 440:1.0 441:6.0 442:3.0 443:1.0 444:3.0 445:6.0 447:3.0 448:1.0 449:1.0 450:3.0 452:1.0 455:1.0 456:6.0 458:5.0 459:3.0 460:9.0 461:3.0 462:5.0 463:3.0 465:3.0 467:4.0 468:2.0 469:1.0 470:10.0 471:10.0 474:2.0 475:4.0 476:1.0 478:11.0 480:7.0 482:3.0 483:4.0 484:4.0 485:1.0 487:2.0 488:2.0 491:1.0 494:5.0 495:1.0 496:2.0 497:6.0 498:6.0 499:9.0 500:8.0	C00805	338
salicylaldehyde	406706	193	228532	85:808.0 86:1555.0 87:598.0 88:812.0 89:20107.0 90:13640.0 91:90174.0 92:7391.0 93:1350.0 94:468.0 95:216.0 96:3655.0 97:1190.0 99:2470.0 100:1258.0 102:620.0 104:224.0 105:1113.0 106:221.0 107:249.0 108:739.0 109:726.0 110:292.0 111:869.0 112:176.0 113:817.0 114:252.0 115:402.0 117:461.0 118:3382.0 119:105206.0 120:9043.0 121:2359.0 122:351.0 123:277.0 124:564.0 125:1.0 127:167.0 128:50.0 130:537.0 131:816.0 132:238.0 133:1150.0 135:342.0 136:372.0 137:114.0 138:47.0 139:19.0 140:140.0 143:18.0 147:732.0 148:2739.0 149:75156.0 150:11672.0 151:3186.0 152:507.0 153:173.0 155:2183.0 156:884.0 158:53.0 159:40.0 160:14.0 162:84.0 163:147.0 164:143.0 165:42.0 166:106.0 167:46.0 168:72.0 169:601.0 172:261.0 173:107.0 175:192.0 176:64.0 177:277.0 178:22.0 179:82.0 181:260.0 184:1044.0 185:70.0 186:691.0 187:41.0 188:45.0 191:28.0 192:674.0 193:69584.0 194:12101.0 195:3357.0 196:665.0 197:26.0 202:49.0 204:82.0 207:1195.0 208:7538.0 209:1441.0 210:873.0 211:396.0 212:99.0 213:57.0 214:500.0 215:50.0 216:39.0 219:39.0 223:29.0 224:50.0 225:37.0 227:764.0 228:120.0 229:26.0 230:16.0 232:219.0 233:9.0 236:13.0 237:22.0 238:225.0 239:57.0 240:12.0 241:16.0 243:126.0 244:61.0 246:5.0 251:27.0 252:6.0 253:249.0 254:37.0 255:11.0 256:1.0 268:13.0 271:10.0 272:30.0 275:12.0 277:7.0 281:31.0 282:34.0 283:32.0 285:13.0 288:16.0 289:12.0 293:24.0 295:2.0 301:5.0 304:1.0 306:1.0 319:2.0 322:7.0 323:23.0 325:9.0 328:17.0 329:23.0 339:1.0 349:1.0 356:7.0 373:2.0 390:11.0 415:55.0 417:1.0 437:1.0 443:18.0 456:3.0 469:1.0 487:1.0 495:3.0 499:3.0	C06202	6998
saccharic acid	699250	333	202830	85:398.0 86:96.0 87:522.0 88:166.0 89:98.0 90:7.0 91:5.0 92:21.0 93:4.0 97:20.0 98:77.0 99:723.0 100:143.0 101:1174.0 102:3630.0 103:1830.0 104:262.0 105:295.0 108:10.0 109:72.0 110:1.0 111:215.0 112:9.0 113:443.0 114:137.0 115:716.0 116:347.0 117:909.0 118:81.0 119:550.0 120:95.0 121:15.0 123:4.0 124:2.0 125:26.0 126:5.0 127:278.0 128:66.0 129:1823.0 130:1618.0 131:3278.0 132:490.0 133:6032.0 134:652.0 135:465.0 136:21.0 137:5.0 138:9.0 139:20.0 140:2.0 141:161.0 142:93.0 143:8621.0 144:1146.0 145:879.0 146:139.0 147:34271.0 148:5401.0 149:3766.0 150:456.0 151:335.0 152:17.0 155:99.0 156:86.0 159:210.0 160:40.0 161:313.0 162:58.0 163:382.0 164:21.0 167:36.0 168:14.0 169:228.0 171:2566.0 172:711.0 173:429.0 174:18.0 175:576.0 176:69.0 177:209.0 178:26.0 179:26.0 180:21.0 181:9.0 182:18.0 183:269.0 184:25.0 185:100.0 186:23.0 187:105.0 189:5062.0 190:1313.0 191:2039.0 192:427.0 193:292.0 196:5.0 199:4.0 200:4.0 201:185.0 202:34.0 203:299.0 204:1431.0 207:876.0 208:183.0 209:117.0 211:101.0 212:5.0 213:1.0 215:330.0 216:384.0 217:2959.0 218:556.0 219:1919.0 220:527.0 221:3069.0 222:776.0 223:401.0 224:36.0 225:32.0 227:1.0 228:6.0 229:458.0 230:117.0 231:516.0 232:99.0 233:48.0 235:9.0 236:13.0 237:4.0 238:3.0 240:5.0 244:20.0 245:914.0 246:153.0 247:94.0 249:83.0 250:8.0 251:30.0 253:10.0 254:9.0 255:30.0 256:8.0 257:358.0 258:90.0 259:12.0 261:61.0 263:70.0 264:22.0 265:82.0 266:19.0 267:10.0 268:1.0 271:4.0 273:42.0 274:4.0 275:117.0 277:1457.0 278:514.0 279:204.0 280:59.0 281:2.0 283:4.0 284:2.0 285:53.0 286:26.0 287:27.0 289:17.0 291:707.0 292:5483.0 293:1781.0 294:798.0 295:173.0 296:41.0 297:25.0 298:1.0 300:4.0 303:38.0 304:68.0 305:2466.0 306:896.0 307:401.0 308:47.0 309:8.0 312:12.0 317:8.0 318:47.0 321:130.0 322:28.0 324:3.0 325:3.0 326:13.0 327:4.0 328:2.0 329:5.0 330:4.0 331:97.0 332:501.0 333:17620.0 334:5509.0 335:2804.0 336:612.0 337:137.0 338:33.0 339:14.0 340:27.0 341:3.0 342:5.0 345:554.0 346:112.0 347:79.0 348:3.0 350:2.0 351:8.0 352:8.0 353:10.0 354:6.0 355:3.0 356:9.0 358:3.0 366:3.0 367:7.0 369:20.0 371:2.0 372:33.0 373:919.0 374:245.0 375:146.0 379:153.0 380:57.0 381:44.0 382:2.0 391:8.0 393:184.0 394:89.0 395:14.0 396:7.0 398:6.0 399:12.0 400:2.0 402:1.0 406:7.0 412:3.0 416:1.0 418:9.0 419:368.0 420:162.0 421:65.0 422:52.0 423:590.0 424:219.0 425:97.0 426:10.0 427:6.0 431:1.0 435:141.0 436:109.0 437:63.0 438:8.0 444:1.0 446:20.0 447:264.0 448:148.0 449:46.0 450:19.0 453:1.0 454:3.0 455:1.0 458:1.0 467:1.0 470:6.0 472:1.0 487:1.0 490:1.0 493:24.0 494:19.0 495:8.0 497:5.0 498:3.0	C00818	33037
ribitol	575571	217	199230	87:4.0 88:20.0 90:10.0 91:21.0 93:30.0 94:3.0 101:182.0 103:2822.0 104:226.0 105:67.0 107:19.0 108:9.0 110:12.0 111:6.0 113:35.0 114:1.0 115:40.0 116:3.0 117:1198.0 118:121.0 119:37.0 120:10.0 121:2.0 124:15.0 125:3.0 127:3.0 129:1235.0 130:130.0 131:232.0 132:1.0 133:379.0 134:27.0 135:14.0 137:2.0 141:9.0 142:16.0 143:27.0 145:16.0 147:2556.0 148:481.0 149:240.0 150:27.0 151:18.0 152:6.0 153:16.0 155:21.0 156:8.0 157:185.0 158:16.0 159:16.0 160:15.0 164:1.0 166:1.0 167:10.0 168:4.0 170:4.0 171:2.0 174:10.0 175:21.0 176:8.0 177:12.0 178:3.0 179:2.0 180:4.0 182:3.0 183:4.0 184:14.0 185:4.0 186:3.0 187:6.0 188:10.0 189:466.0 190:102.0 191:169.0 192:19.0 193:13.0 194:1.0 196:2.0 197:6.0 198:14.0 199:4.0 201:20.0 203:80.0 204:413.0 205:905.0 206:172.0 207:94.0 208:10.0 209:8.0 210:7.0 211:33.0 212:6.0 213:10.0 215:17.0 216:14.0 217:1967.0 218:440.0 219:177.0 220:15.0 221:57.0 222:25.0 223:9.0 224:3.0 225:4.0 226:3.0 227:7.0 229:41.0 230:13.0 233:8.0 234:10.0 235:2.0 236:8.0 237:16.0 238:11.0 239:12.0 242:10.0 243:123.0 244:1.0 245:19.0 246:11.0 248:4.0 250:4.0 251:6.0 252:2.0 253:4.0 254:3.0 255:9.0 256:4.0 257:13.0 258:6.0 259:2.0 260:3.0 261:3.0 262:1.0 263:6.0 264:11.0 265:2.0 266:3.0 267:3.0 268:2.0 269:1.0 272:7.0 273:6.0 274:8.0 276:6.0 277:85.0 278:35.0 279:21.0 280:10.0 281:1.0 283:2.0 284:11.0 285:9.0 286:4.0 288:8.0 290:3.0 291:47.0 292:15.0 293:6.0 294:5.0 295:8.0 296:5.0 297:17.0 298:7.0 299:18.0 300:23.0 301:15.0 302:5.0 304:8.0 305:27.0 306:25.0 307:217.0 308:67.0 309:29.0 310:4.0 311:17.0 312:7.0 314:12.0 315:14.0 316:7.0 317:45.0 318:36.0 319:295.0 320:111.0 321:54.0 322:19.0 323:12.0 324:2.0 325:8.0 327:9.0 328:8.0 329:4.0 330:9.0 331:10.0 332:72.0 333:22.0 334:12.0 335:13.0 336:9.0 337:13.0 338:9.0 339:5.0 340:8.0 341:11.0 342:1.0 343:5.0 344:8.0 345:12.0 346:9.0 347:7.0 348:3.0 351:8.0 352:9.0 353:16.0 354:5.0 355:6.0 357:1.0 358:13.0 360:2.0 361:12.0 362:8.0 363:8.0 365:5.0 366:4.0 368:3.0 369:1.0 370:9.0 371:1.0 372:4.0 373:5.0 374:17.0 375:11.0 376:8.0 378:12.0 379:5.0 380:4.0 381:4.0 382:1.0 383:1.0 384:2.0 385:2.0 386:8.0 387:5.0 388:10.0 389:10.0 390:7.0 391:13.0 393:4.0 395:4.0 396:2.0 397:10.0 398:3.0 399:19.0 400:5.0 401:16.0 402:2.0 403:3.0 404:4.0 405:1.0 406:6.0 407:13.0 408:21.0 409:8.0 411:11.0 412:9.0 413:4.0 414:3.0 415:7.0 416:10.0 417:4.0 418:2.0 419:11.0 420:13.0 421:2.0 422:19.0 423:13.0 424:10.0 425:12.0 426:18.0 427:18.0 428:5.0 429:12.0 430:6.0 432:6.0 433:1.0 434:4.0 435:10.0 436:4.0 437:11.0 438:17.0 439:15.0 440:4.0 441:8.0 442:1.0 443:8.0 444:11.0 445:10.0 446:19.0 447:4.0 448:1.0 449:9.0 450:4.0 451:5.0 452:7.0 453:2.0 454:8.0 455:6.0 456:9.0 457:13.0 458:1.0 459:10.0 460:5.0 461:3.0 462:7.0 463:2.0 464:2.0 465:13.0 467:17.0 469:9.0 470:6.0 471:4.0 472:7.0 473:14.0 474:7.0 475:5.0 477:4.0 478:10.0 479:9.0 480:7.0 481:8.0 482:13.0 483:12.0 484:4.0 485:5.0 486:3.0 487:6.0 488:11.0 489:8.0 490:2.0 491:4.0 492:15.0 494:3.0 495:11.0 496:10.0 497:7.0 498:15.0 499:13.0 500:9.0	C00474	827
quinic acid	634218	255	242548	85:135.0 86:447.0 91:85.0 92:64.0 93:625.0 95:516.0 109:113.0 111:99.0 112:96.0 116:54.0 117:3838.0 118:53.0 121:16.0 123:10.0 124:160.0 129:906.0 131:905.0 132:1345.0 136:214.0 141:410.0 143:183.0 145:1049.0 156:93.0 167:157.0 169:97.0 171:121.0 174:416.0 175:100.0 176:8.0 183:89.0 184:11.0 185:345.0 197:15.0 215:107.0 227:13.0 233:2.0 239:290.0 240:18.0 241:183.0 243:155.0 248:23.0 255:1991.0 256:445.0 257:257.0 258:93.0 259:8.0 275:178.0 285:1183.0 286:216.0 287:83.0 301:20.0 313:108.0 316:2.0 327:9.0 329:15.0 331:21.0 334:124.0 339:2.0 341:11.0 344:71.0 345:3062.0 346:1082.0 347:577.0 348:127.0 349:18.0 359:10.0 372:90.0 373:42.0 374:7.0 384:3.0 387:7.0 393:34.0 395:4.0 406:1.0 412:3.0 419:115.0 420:73.0 430:3.0 435:93.0 436:24.0 475:2.0 481:1.0 500:1.0	C00296	6508
pyruvic acid	208709	174	362043	85:1587.0 86:1836.0 87:1650.0 88:1616.0 89:53022.0 90:5027.0 91:2852.0 92:1239.0 93:44448.0 94:3628.0 95:16771.0 96:1122.0 97:1039.0 98:1048.0 99:19798.0 100:14032.0 101:5607.0 102:1295.0 103:11256.0 104:1252.0 105:517.0 106:52.0 107:1097.0 108:118.0 109:381.0 110:199.0 111:47.0 113:314.0 114:2660.0 115:23526.0 116:10013.0 117:6393.0 118:1204.0 119:372.0 120:63.0 121:385.0 122:147.0 123:56452.0 124:4834.0 125:20046.0 126:1775.0 127:1079.0 128:181.0 129:894.0 130:1877.0 131:339.0 134:888.0 136:51.0 137:46.0 138:34.0 139:6.0 141:158.0 142:45.0 143:1563.0 144:372.0 145:89.0 146:118.0 149:56.0 157:97.0 158:4913.0 159:1522.0 160:302.0 161:58.0 165:3559.0 166:512.0 167:1376.0 168:1.0 169:40.0 173:682.0 174:69414.0 175:8997.0 176:3226.0 177:255.0 179:86.0 184:121.0 189:1460.0 190:119.0 194:28.0 200:1.0 208:202.0 209:132.0 210:40.0 279:16.0 288:36.0 381:9.0 402:10.0 408:9.0 436:5.0
pyrophosphate	327474	110	284585	86:1834.0 87:272.0 88:13804.0 89:3522.0 90:1153.0 91:9476.0 92:1445.0 93:2124.0 94:486.0 95:66.0 97:134.0 98:1735.0 100:736.0 101:52.0 102:1004.0 103:2495.0 104:687.0 105:3002.0 106:1634.0 107:16695.0 108:1329.0 109:6007.0 110:267845.0 111:10654.0 112:136.0 114:24.0 115:3679.0 116:155.0 117:1274.0 118:192.0 119:4109.0 120:970.0 121:5726.0 122:782.0 123:3399.0 124:207.0 125:1099.0 127:1585.0 131:2807.0 133:16933.0 134:26389.0 135:15432.0 136:3676.0 137:21820.0 138:1986.0 139:2088.0 140:419.0 141:477.0 143:525.0 144:336.0 145:311.0 147:1758.0 148:108.0 149:526.0 150:360.0 151:5033.0 152:584.0 153:770.0 155:543.0 159:3803.0 160:1262.0 161:297.0 163:2144.0 164:677.0 165:799.0 166:165.0 167:877.0 168:152.0 169:372.0 170:111.0 172:245.0 174:13.0 175:46.0 176:13.0 177:310.0 178:265.0 179:665.0 180:111.0 181:2764.0 182:386.0 183:643.0 184:8643.0 185:1046.0 187:32.0 193:29.0 194:2540.0 195:5313.0 196:1033.0 197:945.0 198:227.0 199:1395.0 200:176.0 201:84.0 203:1.0 209:1204.0 210:1616.0 211:18899.0 212:3152.0 213:1692.0 214:196.0 215:288.0 216:1932.0 217:187.0 218:67.0 219:3.0 220:12.0 221:14.0 222:34.0 223:53.0 224:181.0 225:9207.0 226:1902.0 227:11472.0 228:5212.0 229:3790.0 230:526.0 231:335.0 232:99.0 233:327.0 234:15.0 235:43.0 236:1.0 238:1710.0 239:355.0 240:806.0 241:21647.0 242:4004.0 243:3367.0 244:800.0 245:251.0 246:33.0 248:10.0 249:6.0 252:64.0 253:14.0 254:3082.0 255:660.0 256:2870.0 257:539.0 258:275.0 259:70.0 260:145.0 261:13.0 264:85.0 266:25.0 273:11.0 279:11.0 282:1610.0 283:299.0 284:137.0 285:21.0 286:16.0 287:9.0 288:9.0 289:13.0 303:11.0 306:68.0 307:12.0 308:12.0 313:13.0 315:4.0 316:153.0 318:28.0 331:146.0 332:40.0 333:5.0 335:1209.0 336:27226.0 337:5717.0 338:2538.0 339:317.0 340:63.0 343:15.0 345:5.0 350:61.0 351:1236.0 352:294.0 353:136.0 368:1.0 373:4.0 377:3.0 378:1.0 431:1.0	C0013	1023
pseudo uridine	813744	217	362150	99:55.0 100:209.0 101:11.0 103:264.0 116:81.0 117:137.0 123:10.0 124:100.0 126:103.0 127:239.0 129:297.0 133:262.0 140:7.0 142:53.0 143:102.0 145:31.0 146:223.0 147:535.0 152:29.0 153:7.0 154:78.0 156:356.0 157:34.0 158:89.0 161:26.0 174:242.0 175:72.0 176:13.0 177:72.0 179:52.0 180:95.0 181:4.0 185:33.0 189:24.0 193:98.0 197:2.0 198:7.0 200:17.0 203:33.0 204:17.0 206:3.0 211:23.0 214:11.0 215:181.0 216:44.0 217:3444.0 218:770.0 219:263.0 220:25.0 223:4.0 224:44.0 225:12.0 226:19.0 227:9.0 229:7.0 230:161.0 231:32.0 233:8.0 236:32.0 241:59.0 245:36.0 250:22.0 251:52.0 257:64.0 259:41.0 263:24.0 265:38.0 267:26.0 269:171.0 270:69.0 271:35.0 272:7.0 273:15.0 278:2.0 283:79.0 289:12.0 292:2.0 297:17.0 298:17.0 300:44.0 304:12.0 307:22.0 308:9.0 309:13.0 311:6.0 314:13.0 315:79.0 316:10.0 320:6.0 325:4.0 326:8.0 327:30.0 329:30.0 334:5.0 335:20.0 336:27.0 337:7.0 341:10.0 342:31.0 344:2.0 347:2.0 355:71.0 356:70.0 357:485.0 358:162.0 359:61.0 362:27.0 363:19.0 367:2.0 370:62.0 371:83.0 373:15.0 375:23.0 379:21.0 381:24.0 382:52.0 383:56.0 384:17.0 385:14.0 388:38.0 392:4.0 396:12.0 397:18.0 399:12.0 402:17.0 403:2.0 404:25.0 405:9.0 408:10.0 409:36.0 411:58.0 412:23.0 413:11.0 414:6.0 416:34.0 419:16.0 423:40.0 424:251.0 425:103.0 426:27.0 427:25.0 428:15.0 434:11.0 442:1.0 443:21.0 444:4.0 446:38.0 449:16.0 452:20.0 459:29.0 461:31.0 462:14.0 463:3.0 464:21.0 468:5.0 471:12.0 473:27.0 474:19.0 478:4.0 481:11.0 483:4.0 485:7.0 489:10.0 490:14.0 496:48.0 497:15.0 498:1.0 499:5.0 500:4.0	C02067	15047
proline	364232	142	199611	85:2.0 88:15.0 91:98.0 92:102.0 95:3.0 96:5.0 98:3.0 99:10.0 100:74.0 101:25.0 107:26.0 110:19.0 113:5.0 115:2.0 117:33.0 118:16.0 126:28.0 127:10.0 128:9.0 130:1.0 131:13.0 132:12.0 133:2.0 134:56.0 135:2.0 136:9.0 140:21.0 141:4.0 142:3396.0 143:428.0 144:93.0 145:1.0 146:1.0 147:175.0 155:23.0 158:1.0 166:5.0 168:3.0 170:6.0 175:1.0 178:1.0 184:31.0 186:3.0 187:1.0 198:2.0 201:1.0 211:2.0 216:108.0 217:16.0 218:8.0 222:3.0 223:1.0 233:1.0 236:1.0 240:1.0 243:2.0 253:1.0 254:1.0 255:1.0 256:2.0 257:1.0 271:1.0 296:1.0 303:2.0 312:1.0 313:3.0 316:5.0 317:2.0 318:1.0 323:2.0 339:1.0 346:1.0 347:3.0 354:2.0 368:1.0 373:1.0 381:2.0 385:2.0 386:3.0 388:3.0 397:1.0 398:1.0 404:3.0 405:3.0 406:3.0 409:1.0 414:1.0 417:3.0 420:2.0 421:3.0 436:1.0 437:1.0 448:2.0 458:3.0 461:3.0 463:2.0 468:1.0 470:1.0 474:3.0 483:1.0 485:2.0 489:1.0 494:3.0 495:3.0 500:2.0	C00148	145742
pipecolic acid	404019	156	554311	85:114.0 86:138.0 98:64.0 99:95.0 100:230.0 102:42.0 110:37.0 112:22.0 114:5.0 126:40.0 127:158.0 128:86.0 130:98.0 131:136.0 133:42.0 134:71.0 141:1037.0 142:66.0 147:532.0 154:41.0 155:55.0 156:4838.0 157:607.0 158:120.0 184:65.0 202:26.0 230:145.0 231:1.0 232:8.0 375:5.0
phosphoethanolamine	604454	100	199628	85:49.0 86:906.0 87:125.0 88:9.0 89:44.0 90:10.0 91:10.0 92:46.0 93:8.0 96:1.0 97:1.0 98:2.0 99:6.0 100:2798.0 101:243.0 102:104.0 103:48.0 104:16.0 105:4.0 106:6.0 107:56.0 108:2.0 110:18.0 112:3.0 113:28.0 114:1229.0 115:718.0 116:154.0 117:103.0 118:25.0 119:43.0 121:28.0 122:1.0 123:2.0 126:3.0 127:3.0 128:3.0 130:400.0 131:184.0 132:25.0 133:603.0 134:41.0 135:195.0 136:12.0 137:59.0 140:1.0 141:5.0 144:3.0 145:9.0 146:17.0 147:518.0 148:83.0 149:9.0 151:30.0 156:14.0 158:3.0 159:3.0 165:12.0 167:2.0 168:2.0 169:4.0 170:3.0 172:1537.0 173:234.0 174:1603.0 175:234.0 176:122.0 177:10.0 178:7.0 179:11.0 181:62.0 182:2.0 183:4.0 184:1.0 186:6.0 187:111.0 188:949.0 189:218.0 190:66.0 191:104.0 192:12.0 193:139.0 194:24.0 195:82.0 196:7.0 197:3.0 198:2.0 202:2.0 205:12.0 207:168.0 208:24.0 209:12.0 210:15.0 211:247.0 212:17.0 213:4.0 216:1.0 221:108.0 222:12.0 223:6.0 225:83.0 226:3.0 227:2.0 228:1.0 230:3.0 235:1.0 236:1.0 238:2.0 241:1.0 243:2.0 244:2.0 247:2.0 252:1.0 253:5.0 255:3.0 256:2.0 261:1.0 262:2.0 265:5.0 267:19.0 268:3.0 269:10.0 271:2.0 274:2.0 276:2.0 281:27.0 282:8.0 283:49.0 284:4.0 285:12.0 290:1.0 295:6.0 298:59.0 299:1068.0 300:266.0 301:120.0 302:10.0 304:1.0 309:3.0 310:18.0 311:1.0 312:5.0 313:8.0 314:46.0 315:216.0 316:55.0 317:8.0 319:3.0 322:1.0 326:36.0 327:23.0 328:216.0 329:34.0 330:10.0 331:2.0 339:3.0 341:62.0 342:9.0 343:3.0 347:2.0 350:3.0 351:1.0 352:2.0 355:56.0 356:11.0 357:4.0 358:5.0 359:2.0 366:2.0 368:2.0 371:2.0 374:2.0 381:2.0 382:1.0 385:11.0 387:7.0 390:1.0 392:3.0 396:2.0 399:3.0 400:6.0 401:12.0 402:1.0 404:4.0 407:1.0 409:2.0 411:2.0 413:1.0 414:73.0 415:31.0 416:6.0 417:9.0 421:1.0 424:1.0 425:1.0 429:77.0 430:45.0 431:21.0 435:2.0 438:2.0 446:2.0 447:4.0 451:1.0 453:2.0 457:4.0 459:2.0 461:6.0 463:1.0 467:2.0 468:1.0 471:2.0 474:2.0 476:2.0 477:1.0 478:3.0 495:6.0	C00346	1015
phenylethylamine	512521	174	272665	174:9076.0 86:7261.0 100:3536.0 91:2022.0 175:1674.0 176:1495.0 130:850.0 87:811.0 250:538.0 102:323.0 162:321.0 121:278.0 105:229.0 101:228.0 110:215.0 117:213.0 116:174.0 148:170.0 160:166.0 118:157.0 158:153.0 144:144.0 131:139.0 135:139.0 107:135.0 92:107.0 177:104.0 251:96.0 149:90.0 172:89.0 134:84.0 99:76.0 104:74.0 184:68.0 88:67.0 252:64.0 299:48.0 120:45.0 159:45.0 114:44.0 106:35.0 127:29.0 143:28.0 146:28.0 173:28.0 500:27.0 113:25.0 140:25.0 89:22.0 254:21.0 379:21.0 98:20.0 304:20.0 469:18.0 198:16.0 467:16.0 85:14.0 432:14.0 494:14.0 497:14.0 312:13.0 109:11.0 318:11.0 388:11.0 129:10.0 199:10.0 258:10.0 374:10.0 223:9.0 394:9.0 402:9.0 419:9.0 141:8.0 289:8.0 293:8.0 157:6.0 303:6.0 349:6.0 353:6.0 291:5.0 111:4.0 213:4.0 275:4.0 474:4.0 485:4.0 166:3.0 200:3.0 288:3.0 333:3.0 448:3.0 300:2.0 344:2.0 434:2.0 444:2.0 481:2.0 108:1.0 128:1.0 139:1.0 259:1.0 278:1.0 311:1.0 423:1.0 459:1.0 464:1.0 476:1.0	C05332	1001
phenylalanine	537502	218	200620	86:82.0 87:10.0 88:16.0 91:7664.0 92:3828.0 93:224.0 97:7.0 100:1932.0 102:154.0 106:5.0 107:102.0 110:84.0 118:51.0 120:13.0 121:54.0 124:2.0 130:166.0 132:130.0 134:52.0 136:12.0 140:185.0 141:23.0 146:24.0 150:3.0 152:32.0 154:1108.0 155:55.0 156:76.0 160:52.0 162:15.0 172:3.0 174:14.0 176:51.0 177:74.0 178:8.0 179:2.0 184:3.0 188:251.0 192:2878.0 193:442.0 194:105.0 195:1.0 199:7.0 200:25.0 203:18.0 218:3413.0 219:516.0 220:451.0 221:36.0 223:16.0 228:8.0 230:14.0 241:76.0 244:1589.0 245:336.0 246:140.0 250:5.0 266:204.0 267:130.0 268:29.0 269:1.0 281:46.0 282:3.0 294:20.0 299:1.0 306:10.0 318:51.0 319:18.0 355:131.0 356:15.0 357:3.0 380:1.0 400:2.0 401:7.0 402:9.0 439:1.0 451:2.0 476:3.0 498:4.0	C00079	6140
pelargonic acid	399163	117	201810	85:67.0 86:17.0 87:23.0 88:4.0 89:34.0 90:10.0 91:3.0 93:8.0 94:2.0 95:1.0 96:2.0 97:57.0 98:40.0 99:72.0 100:25.0 101:41.0 105:62.0 106:3.0 107:3.0 108:3.0 109:2.0 111:20.0 112:3.0 114:3.0 115:3.0 116:88.0 117:1770.0 118:174.0 119:61.0 120:4.0 121:7.0 122:4.0 123:1.0 124:3.0 125:2.0 126:2.0 127:7.0 128:3.0 129:735.0 130:75.0 131:473.0 132:466.0 133:44.0 137:3.0 138:4.0 143:43.0 145:184.0 146:7.0 147:350.0 148:24.0 149:18.0 155:2.0 156:2.0 159:12.0 161:1.0 163:2.0 164:2.0 166:4.0 167:2.0 168:15.0 171:39.0 172:25.0 174:2.0 176:6.0 177:3.0 179:6.0 180:4.0 181:1.0 182:5.0 184:1.0 185:1.0 187:23.0 188:3.0 189:5.0 190:4.0 191:1.0 192:6.0 193:13.0 194:4.0 195:2.0 196:5.0 197:7.0 199:1.0 200:9.0 201:18.0 202:4.0 203:1.0 205:6.0 206:3.0 207:6.0 209:3.0 210:1.0 212:1.0 214:2.0 215:697.0 216:107.0 217:14.0 221:276.0 222:46.0 223:20.0 224:1.0 225:2.0 227:4.0 229:4.0 233:1.0 234:3.0 235:3.0 237:3.0 239:1.0 241:3.0 244:4.0 247:2.0 248:2.0 249:13.0 250:1.0 251:5.0 252:2.0 253:2.0 254:1.0 259:1.0 261:1.0 262:5.0 263:3.0 266:1.0 267:98.0 268:19.0 269:14.0 270:1.0 271:5.0 272:2.0 275:2.0 277:2.0 278:8.0 279:1.0 280:1.0 281:98.0 282:16.0 283:4.0 285:4.0 286:3.0 287:4.0 289:1.0 290:4.0 297:2.0 300:2.0 301:1.0 302:6.0 306:1.0 308:3.0 310:1.0 311:1.0 313:1.0 314:5.0 315:1.0 316:2.0 318:5.0 319:2.0 320:3.0 322:4.0 323:4.0 325:2.0 326:5.0 328:10.0 329:1.0 330:2.0 332:4.0 333:2.0 335:3.0 336:4.0 337:7.0 338:1.0 339:8.0 340:6.0 341:1.0 342:2.0 345:1.0 347:1.0 348:2.0 349:1.0 351:8.0 355:36.0 356:12.0 357:2.0 358:2.0 359:10.0 360:4.0 364:3.0 367:4.0 368:3.0 370:1.0 371:6.0 372:11.0 374:3.0 376:3.0 377:1.0 378:1.0 382:3.0 383:6.0 384:3.0 385:4.0 386:1.0 387:6.0 388:2.0 389:1.0 390:4.0 391:2.0 392:3.0 393:4.0 394:3.0 396:2.0 397:2.0 398:2.0 399:3.0 401:1.0 405:2.0 406:2.0 407:1.0 408:6.0 409:7.0 410:4.0 411:1.0 417:3.0 418:1.0 419:3.0 420:1.0 421:1.0 425:1.0 427:4.0 428:3.0 429:1.0 432:1.0 436:3.0 437:3.0 439:3.0 440:3.0 441:1.0 443:6.0 444:5.0 445:13.0 446:4.0 447:2.0 448:1.0 449:1.0 450:1.0 451:3.0 452:2.0 453:3.0 455:2.0 456:1.0 458:4.0 459:4.0 460:12.0 462:4.0 463:2.0 464:1.0 465:2.0 468:1.0 470:1.0 471:4.0 473:1.0 475:3.0 476:2.0 478:4.0 480:9.0 481:3.0 483:3.0 485:6.0 486:2.0 487:2.0 488:5.0 489:3.0 490:3.0 491:6.0 492:2.0 493:4.0 495:1.0 497:1.0 498:2.0 499:2.0	C01601	8158
paracetamol	538566	206	272667	206:11594.0 116:5747.0 280:4985.0 295:2719.0 91:2512.0 207:2273.0 135:1623.0 281:1339.0 223:1160.0 114:1139.0 149:1073.0 165:1062.0 105:1054.0 192:1051.0 267:860.0 150:849.0 181:834.0 180:784.0 117:779.0 208:730.0 89:715.0 133:687.0 151:686.0 282:661.0 100:587.0 193:587.0 121:574.0 86:573.0 296:529.0 107:527.0 90:522.0 115:481.0 237:470.0 92:442.0 85:439.0 166:435.0 118:433.0 163:420.0 134:377.0 179:335.0 130:324.0 106:317.0 194:313.0 176:302.0 136:279.0 93:278.0 164:272.0 204:267.0 132:265.0 148:247.0 120:244.0 137:240.0 297:239.0 95:238.0 103:238.0 146:234.0 190:222.0 254:215.0 110:192.0 268:189.0 126:185.0 119:181.0 224:177.0 239:176.0 109:173.0 104:167.0 294:167.0 87:162.0 108:155.0 123:138.0 99:136.0 238:131.0 102:123.0 122:108.0 128:106.0 160:106.0 184:102.0 98:99.0 178:82.0 124:74.0 222:73.0 94:72.0 205:71.0 283:71.0 182:68.0 111:59.0 153:54.0 156:50.0 143:47.0 167:40.0 113:39.0 162:37.0 209:36.0 225:31.0 177:30.0 240:30.0 138:29.0 170:29.0 236:25.0 97:24.0 171:24.0 284:23.0 96:21.0 195:20.0 161:19.0 251:19.0 278:18.0 152:15.0 230:14.0 172:12.0 245:12.0 246:9.0 266:9.0 333:9.0 229:8.0 140:7.0 231:7.0 189:6.0 232:6.0 201:5.0 260:5.0 141:4.0 168:4.0 261:4.0 321:4.0 215:3.0 319:3.0 320:3.0 125:2.0 183:2.0 186:2.0 216:2.0 247:2.0 334:2.0 214:1.0 242:1.0 288:1.0 349:1.0 409:1.0	C06804	1983
parabanic acid NIST	464937	100	223933	86:760.0 87:65.0 88:87.0 94:213.0 96:4.0 97:435.0 98:399.0 100:7361.0 101:231.0 102:286.0 109:28.0 110:248.0 114:5.0 116:43.0 118:15.0 124:580.0 129:38.0 132:97.0 134:286.0 140:653.0 143:31.0 144:8.0 146:18.0 147:520.0 153:15.0 157:6.0 158:254.0 159:29.0 160:33.0 167:4.0 169:57.0 171:134.0 172:686.0 173:72.0 174:808.0 175:71.0 176:4.0 184:644.0 187:607.0 188:272.0 190:21.0 191:112.0 199:122.0 202:21.0 204:17.0 212:53.0 214:339.0 215:156.0 216:31.0 219:57.0 227:255.0 228:26.0 229:96.0 230:43.0 231:31.0 241:24.0 242:8.0 243:787.0 244:124.0 256:50.0 258:168.0 266:13.0 271:137.0 278:139.0 292:42.0 293:12.0 305:30.0 307:5.0 309:250.0 310:17.0 311:8.0 313:7.0 329:351.0 330:111.0 331:23.0 362:1.0 383:1.0 433:6.0	C00802	67126
palmitoleic acid	704757	129	367937	85:1853.0 89:767.0 91:750.0 93:1248.0 94:1120.0 95:4936.0 96:8061.0 97:4564.0 98:4021.0 99:949.0 101:72.0 103:788.0 105:1047.0 107:12.0 108:766.0 109:2224.0 110:1708.0 111:1459.0 112:505.0 113:381.0 115:40.0 116:2737.0 117:36477.0 118:4042.0 119:1835.0 120:58.0 121:788.0 122:158.0 123:2268.0 124:1034.0 125:494.0 129:14120.0 130:1830.0 131:2818.0 132:3139.0 133:1457.0 134:1921.0 135:277.0 136:555.0 137:955.0 138:603.0 139:231.0 140:43.0 141:312.0 142:179.0 143:1200.0 145:5521.0 146:252.0 147:1300.0 148:308.0 149:150.0 151:551.0 152:1796.0 153:306.0 155:1995.0 156:155.0 157:428.0 158:1.0 159:662.0 165:75.0 166:268.0 167:8.0 169:586.0 170:59.0 171:1353.0 172:179.0 173:229.0 183:518.0 184:32.0 185:2441.0 186:235.0 187:58.0 189:87.0 191:1349.0 192:108.0 194:916.0 195:211.0 197:83.0 199:1574.0 200:63.0 201:293.0 203:83.0 204:923.0 205:255.0 213:262.0 214:22.0 215:84.0 217:2013.0 218:513.0 219:148.0 220:6.0 221:262.0 227:167.0 229:52.0 230:58.0 232:3.0 236:536.0 237:66.0 243:16.0 244:67.0 249:18.0 255:54.0 265:105.0 267:85.0 271:19.0 279:3.0 280:1.0 291:25.0 293:12.0 294:42.0 299:3.0 300:3.0 305:1618.0 306:430.0 307:197.0 311:1952.0 312:400.0 313:85.0 318:1792.0 319:506.0 320:195.0 321:18.0 323:11.0 326:234.0 328:39.0 341:1.0 368:4.0 391:4.0 393:101.0 394:29.0 408:11.0 430:24.0 431:32.0 461:19.0 462:15.0 475:6.0	C08362	445638
palmitic acid	713542	313	199173	85:2250.0 86:1007.0 87:742.0 88:528.0 89:1945.0 90:301.0 91:636.0 92:101.0 93:1586.0 94:168.0 95:4041.0 96:575.0 97:3248.0 98:2766.0 99:1825.0 100:304.0 101:1083.0 102:274.0 103:304.0 104:12.0 105:2043.0 106:166.0 107:778.0 108:64.0 109:1030.0 110:215.0 111:1426.0 112:625.0 113:304.0 114:78.0 115:635.0 116:3922.0 117:63198.0 118:6147.0 119:2716.0 120:150.0 121:455.0 122:57.0 123:424.0 124:107.0 125:365.0 126:207.0 127:347.0 128:249.0 129:27721.0 130:3578.0 131:10161.0 132:21970.0 133:5002.0 134:1207.0 135:500.0 136:44.0 137:107.0 138:55.0 139:199.0 140:153.0 141:202.0 142:254.0 143:7652.0 144:893.0 145:12272.0 146:1585.0 147:4516.0 148:646.0 149:557.0 150:52.0 151:58.0 152:16.0 153:166.0 154:176.0 155:149.0 156:24.0 157:598.0 158:85.0 159:1144.0 160:183.0 161:57.0 163:38.0 164:4.0 165:6.0 166:11.0 167:107.0 168:85.0 169:181.0 170:21.0 171:1015.0 172:154.0 173:364.0 174:157.0 175:38.0 176:5.0 177:59.0 178:17.0 179:18.0 180:17.0 181:134.0 182:98.0 183:50.0 184:9.0 185:1316.0 186:209.0 187:867.0 188:236.0 189:86.0 190:12.0 191:100.0 192:14.0 193:36.0 194:26.0 195:186.0 196:64.0 197:194.0 198:25.0 199:332.0 200:64.0 201:1997.0 202:347.0 203:110.0 204:126.0 205:52.0 206:18.0 207:128.0 208:24.0 209:68.0 210:22.0 211:21.0 212:4.0 213:309.0 214:50.0 215:277.0 216:94.0 217:1533.0 218:267.0 219:164.0 220:17.0 221:72.0 222:4.0 223:9.0 224:22.0 225:19.0 226:10.0 227:329.0 228:72.0 229:378.0 230:92.0 231:57.0 232:20.0 233:11.0 234:3.0 235:6.0 237:20.0 238:9.0 239:36.0 240:2.0 241:163.0 242:43.0 243:422.0 244:90.0 245:183.0 246:25.0 247:8.0 252:1.0 253:2.0 254:10.0 255:82.0 256:33.0 257:247.0 258:59.0 259:16.0 260:1.0 261:1.0 265:2.0 269:510.0 270:177.0 271:223.0 272:59.0 273:11.0 274:8.0 275:9.0 276:6.0 277:3.0 278:4.0 279:1.0 280:1.0 281:3.0 282:6.0 283:88.0 284:44.0 285:651.0 286:239.0 287:90.0 288:10.0 289:6.0 290:39.0 292:5.0 293:3.0 294:11.0 296:1.0 297:9.0 298:5.0 299:102.0 300:45.0 301:14.0 303:14.0 304:5.0 305:511.0 306:154.0 307:68.0 308:9.0 311:32.0 312:203.0 313:8356.0 314:3060.0 315:756.0 316:147.0 317:12.0 318:3.0 319:12.0 320:2.0 327:39.0 328:557.0 329:239.0 330:51.0 331:32.0 332:23.0 333:624.0 334:219.0 335:109.0 336:23.0 337:6.0 338:2.0 341:3.0 343:8.0 344:3.0 345:4.0 346:1.0 348:4.0 349:3.0 350:2.0 351:3.0 352:2.0 355:2.0 358:18.0 359:48.0 360:14.0 361:4.0 362:3.0 364:2.0 365:1.0 367:4.0 369:4.0 373:2.0 374:2.0 383:2.0 385:3.0 386:1.0 387:51.0 388:27.0 389:6.0 393:2.0 396:2.0 400:4.0 401:9.0 402:11.0 403:13.0 405:1.0 406:1.0 407:2.0 408:4.0 410:1.0 412:4.0 418:2.0 420:2.0 424:3.0 426:1.0 427:4.0 428:4.0 431:1.0 434:6.0 437:2.0 439:2.0 441:1.0 442:6.0 443:2.0 444:2.0 446:2.0 449:1.0 450:1.0 453:6.0 456:1.0 460:3.0 461:5.0 462:6.0 463:2.0 464:2.0 465:2.0 470:1.0 472:3.0 476:9.0 477:25.0 478:29.0 479:4.0 481:2.0 482:1.0 483:3.0 484:1.0 487:2.0 491:1.0 492:2.0 494:4.0 495:3.0 497:4.0 498:1.0 499:3.0	C00249	985
p-cresol	280634	165	368008	85:567.0 86:4068.0 89:2085.0 90:2012.0 91:14040.0 92:364.0 93:84.0 94:243.0 95:549.0 98:98.0 100:3583.0 103:13.0 104:1157.0 105:1246.0 106:1662.0 107:11616.0 108:6314.0 109:1843.0 110:10582.0 111:441.0 113:312.0 115:499.0 117:184.0 118:1235.0 119:461.0 121:156.0 124:65.0 126:665.0 127:2140.0 128:29.0 129:41.0 130:13182.0 131:2001.0 132:1014.0 134:42490.0 135:3389.0 136:1595.0 137:845.0 138:229.0 140:93.0 142:66.0 143:1859.0 147:31566.0 148:4598.0 149:9218.0 150:1140.0 151:136.0 152:160.0 156:23.0 160:175.0 162:96.0 163:692.0 164:361.0 165:26410.0 166:4487.0 167:1216.0 168:110.0 169:121.0 170:58.0 171:1502.0 172:47.0 173:26.0 174:191.0 175:26.0 176:25.0 179:153.0 180:9053.0 181:958.0 182:445.0 184:21688.0 185:264.0 186:241.0 188:20.0 193:69.0 199:1429.0 201:309.0 203:130.0 206:33.0 208:175.0 209:123.0 211:37.0 217:30.0 221:61.0 223:39.0 228:1503.0 229:550.0 231:18.0 233:74.0 236:2.0 248:20.0 249:105.0 252:84.0 259:11.0 260:18.0 261:95.0 264:6.0 266:212.0 267:107.0 268:38.0 273:1.0 280:28.0 289:14.0 297:2.0 301:21.0 310:1.0 313:15.0 331:35.0 340:36.0 343:45.0 350:15.0 353:8.0 354:19.0 369:25.0 371:82.0 373:43.0 376:20.0 386:4.0 395:5.0 398:29.0 416:21.0 421:9.0 462:16.0 467:18.0 486:13.0 487:4.0 488:2.0
oxoproline	489576	156	228006	85:7245.0 86:8074.0 87:5.0 88:23.0 89:304.0 90:14.0 91:303.0 92:114.0 93:147.0 94:689.0 95:204.0 96:660.0 97:526.0 98:2545.0 99:2632.0 100:5751.0 101:763.0 102:878.0 103:1200.0 104:248.0 105:766.0 106:112.0 107:335.0 108:489.0 109:147.0 110:1512.0 111:781.0 112:6768.0 113:2086.0 114:3261.0 115:1866.0 116:642.0 117:2207.0 118:568.0 119:635.0 120:78.0 121:105.0 122:876.0 123:104.0 124:250.0 125:122.0 126:1042.0 127:784.0 128:716.0 129:647.0 130:504.0 131:4857.0 132:1422.0 133:9248.0 134:1215.0 135:474.0 136:102.0 137:33.0 138:65.0 139:443.0 140:8392.0 141:2165.0 142:2251.0 144:147.0 145:40.0 146:336.0 147:51636.0 148:7553.0 149:4711.0 150:567.0 151:78.0 152:181.0 153:91.0 154:2181.0 155:1440.0 156:276359.0 157:35517.0 158:13300.0 159:1014.0 160:375.0 161:198.0 164:3.0 168:495.0 169:144.0 170:609.0 171:97.0 172:380.0 173:100.0 174:2876.0 175:448.0 176:232.0 177:7.0 181:23.0 182:19.0 183:209.0 184:325.0 186:417.0 187:87.0 188:60.0 189:1.0 190:274.0 192:30.0 197:5.0 198:121.0 200:2.0 201:3.0 202:5.0 204:1.0 205:4.0 206:1.0 208:31.0 212:28.0 213:141.0 214:2564.0 215:593.0 216:338.0 218:13.0 219:20.0 221:11.0 222:1.0 224:14.0 225:5.0 226:36.0 227:33.0 228:769.0 229:173.0 230:16781.0 231:3601.0 232:1491.0 233:206.0 234:49.0 236:14.0 237:70.0 238:21.0 239:20.0 240:1.0 242:40.0 243:3.0 244:57.0 245:38.0 246:79.0 247:4.0 248:1.0 252:9.0 256:16.0 257:54.0 258:14074.0 259:3071.0 260:1379.0 261:152.0 262:20.0 268:8.0 272:40.0 273:471.0 274:63.0 275:13.0 276:13.0 290:27.0 292:20.0 293:1.0 294:1.0 298:22.0 299:46.0 300:2.0 304:213.0 305:12.0 306:4.0 318:7.0 340:9.0 344:4.0 345:11.0 346:5.0 369:7.0 376:9.0 381:12.0 382:8.0 388:12.0 397:17.0 400:7.0 401:23.0 402:8.0 406:14.0 415:5.0 419:1.0 428:2.0 429:12.0 439:5.0 442:3.0 454:3.0 455:5.0 456:15.0 457:7.0 458:2.0 459:5.0 462:3.0 463:1.0 465:21.0 468:12.0 486:1.0 492:12.0 496:35.0 500:15.0	C01879	7405
oxalic acid	259625	147	207563	87:26.0 88:5.0 89:17.0 90:17.0 91:27.0 92:2.0 93:18.0 95:4.0 96:7.0 99:2.0 101:6.0 102:114.0 103:149.0 104:1.0 105:47.0 106:2.0 108:11.0 109:4.0 111:8.0 113:8.0 114:3.0 115:48.0 116:13.0 117:87.0 119:5.0 120:4.0 122:7.0 123:5.0 125:4.0 126:5.0 128:4.0 130:1.0 131:339.0 132:30.0 133:401.0 134:24.0 135:38.0 136:26.0 137:9.0 138:29.0 139:15.0 140:2.0 141:3.0 142:9.0 145:10.0 146:9.0 147:6225.0 148:1015.0 149:497.0 150:51.0 151:11.0 152:5.0 153:42.0 154:27.0 155:2.0 158:2.0 159:3.0 160:16.0 162:6.0 165:1.0 166:4.0 168:4.0 170:1.0 171:1.0 173:3.0 174:8.0 175:111.0 176:11.0 177:11.0 178:16.0 179:5.0 180:9.0 181:3.0 182:5.0 183:6.0 184:3.0 185:1.0 186:4.0 187:6.0 188:12.0 189:4.0 190:260.0 191:36.0 192:22.0 193:7.0 194:13.0 195:12.0 196:28.0 197:5.0 198:2.0 199:19.0 200:8.0 201:25.0 202:31.0 203:70.0 204:14.0 205:1.0 206:2.0 208:18.0 209:11.0 210:23.0 211:11.0 212:59.0 213:112.0 214:100.0 215:69.0 216:76.0 217:31.0 218:7.0 219:112.0 220:18.0 221:3.0 222:1.0 223:8.0 228:7.0 229:6.0 231:4.0 234:2.0 235:5.0 237:4.0 238:4.0 240:13.0 241:4.0 242:7.0 244:2.0 246:9.0 247:5.0 248:14.0 249:3.0 250:2.0 251:8.0 252:4.0 253:4.0 254:5.0 255:7.0 256:14.0 257:6.0 258:16.0 259:8.0 260:12.0 261:8.0 262:1.0 263:11.0 264:2.0 265:1.0 266:1.0 267:71.0 268:24.0 269:21.0 270:12.0 271:1.0 272:11.0 273:16.0 274:14.0 275:18.0 276:11.0 277:4.0 278:18.0 279:26.0 281:3.0 282:14.0 283:4.0 284:40.0 285:55.0 286:12.0 287:45.0 289:16.0 290:6.0 291:35.0 292:25.0 293:80.0 294:9.0 295:10.0 296:9.0 297:20.0 298:13.0 299:30.0 300:30.0 301:17.0 302:7.0 303:33.0 304:20.0 305:12.0 306:21.0 307:4.0 308:15.0 309:32.0 310:5.0 315:2.0 316:1.0 317:1.0 318:8.0 319:7.0 321:4.0 322:7.0 323:5.0 324:7.0 326:2.0 327:6.0 328:4.0 329:2.0 330:8.0 331:13.0 332:5.0 333:2.0 334:9.0 336:12.0 337:14.0 338:5.0 339:6.0 341:3.0 342:13.0 343:7.0 344:4.0 345:9.0 346:5.0 347:5.0 349:13.0 350:15.0 351:11.0 352:10.0 353:12.0 354:6.0 355:21.0 356:26.0 357:10.0 358:5.0 359:15.0 360:9.0 361:5.0 363:4.0 364:5.0 365:10.0 366:46.0 367:2.0 368:28.0 369:5.0 370:22.0 371:41.0 372:24.0 373:33.0 374:21.0 375:13.0 376:40.0 377:6.0 378:7.0 379:35.0 380:26.0 381:10.0 382:6.0 383:17.0 384:9.0 386:24.0 387:21.0 389:12.0 390:20.0 391:28.0 392:24.0 394:6.0 395:4.0 396:3.0 397:3.0 398:3.0 399:10.0 400:9.0 403:1.0 404:6.0 405:11.0 406:1.0 407:4.0 408:3.0 409:2.0 410:1.0 411:4.0 412:8.0 413:16.0 415:3.0 417:13.0 418:2.0 419:6.0 420:7.0 422:5.0 423:1.0 425:3.0 427:2.0 428:6.0 429:2.0 430:4.0 431:9.0 432:7.0 433:1.0 435:5.0 436:7.0 437:1.0 438:7.0 440:14.0 441:2.0 442:3.0 443:8.0 444:6.0 445:4.0 446:1.0 449:14.0 450:15.0 451:2.0 452:14.0 453:4.0 454:4.0 455:2.0 456:17.0 457:6.0 458:2.0 459:1.0 461:8.0 462:5.0 463:12.0 464:7.0 465:9.0 466:8.0 467:19.0 468:1.0 470:5.0 471:20.0 472:9.0 473:16.0 474:3.0 475:6.0 476:6.0 478:5.0 479:15.0 480:8.0 481:9.0 482:7.0 483:9.0 485:11.0 486:12.0 487:8.0 488:15.0 489:5.0 490:3.0 491:21.0 492:13.0 493:4.0 494:5.0 495:5.0 496:2.0 497:7.0 498:11.0	C00209	971
ornithine	618525	142	225209	85:1122.0 86:4296.0 87:1213.0 88:909.0 89:1595.0 90:427.0 91:152.0 92:248.0 93:1092.0 94:84.0 95:387.0 96:119.0 97:270.0 98:559.0 99:768.0 100:4034.0 101:2150.0 102:2090.0 103:12466.0 104:1307.0 105:709.0 108:10.0 109:139.0 110:289.0 112:638.0 113:690.0 114:1116.0 115:251.0 116:891.0 117:5157.0 118:643.0 119:494.0 121:10.0 122:3.0 125:191.0 126:589.0 127:608.0 128:1700.0 129:3831.0 130:2283.0 131:1583.0 132:930.0 133:2620.0 134:440.0 135:178.0 136:34.0 137:6.0 138:30.0 140:369.0 141:772.0 142:22488.0 143:3951.0 144:1424.0 145:418.0 146:1070.0 147:7146.0 148:2053.0 149:878.0 150:209.0 151:198.0 152:129.0 153:110.0 154:56.0 155:205.0 156:307.0 157:1234.0 158:431.0 159:161.0 160:253.0 161:90.0 162:62.0 168:53.0 169:668.0 170:156.0 171:59.0 172:1105.0 173:272.0 174:7196.0 175:1552.0 176:714.0 177:288.0 179:24.0 180:6.0 181:25.0 186:217.0 187:213.0 188:441.0 189:1308.0 190:760.0 191:1885.0 192:367.0 193:114.0 197:40.0 198:46.0 199:5.0 200:1460.0 201:305.0 202:249.0 203:445.0 205:2390.0 206:500.0 207:185.0 210:27.0 213:22.0 214:739.0 215:461.0 216:914.0 217:8653.0 218:2313.0 219:1141.0 220:273.0 226:33.0 227:39.0 228:24.0 229:482.0 230:418.0 231:458.0 232:191.0 233:203.0 234:55.0 239:4.0 241:471.0 242:162.0 243:249.0 244:178.0 245:189.0 246:101.0 247:62.0 255:91.0 257:599.0 258:600.0 259:296.0 260:86.0 261:38.0 264:2.0 268:1.0 271:179.0 276:7.0 277:271.0 278:46.0 279:64.0 280:177.0 281:147.0 282:244.0 283:219.0 284:1.0 288:7.0 290:8.0 291:303.0 292:216.0 293:111.0 297:1.0 303:157.0 305:240.0 306:2274.0 307:948.0 308:314.0 309:36.0 315:72.0 316:10.0 317:96.0 318:88.0 319:1065.0 320:280.0 321:81.0 322:9.0 329:18.0 330:185.0 331:22.0 333:30.0 335:9.0 343:9.0 345:183.0 350:19.0 353:59.0 354:111.0 355:176.0 356:208.0 357:225.0 358:104.0 360:55.0 361:134.0 367:1.0 368:48.0 369:184.0 370:212.0 371:198.0 372:78.0 380:1.0 386:12.0 387:13.0 391:9.0 398:1.0 399:8.0 406:1.0 414:5.0 419:8.0 420:162.0 421:41.0 422:37.0 431:4.0 434:7.0 435:12.0 436:155.0 437:345.0 438:171.0 439:30.0 442:5.0 445:17.0 446:5.0 450:34.0 451:83.0 452:97.0 453:133.0 454:143.0 455:65.0 456:79.0 457:131.0 458:92.0 459:108.0 460:176.0 461:181.0 462:151.0 468:19.0 470:87.0 471:167.0 472:146.0 473:162.0 474:179.0 475:175.0 476:90.0 477:74.0 478:110.0 479:121.0 480:131.0 481:54.0 482:47.0 483:65.0 484:77.0 485:16.0 486:4.0 488:3.0 489:23.0 492:2.0	C00077	6262
oleic acid	780799	339	201152	85:2151.0 86:797.0 87:573.0 88:397.0 89:1577.0 90:207.0 91:2424.0 92:549.0 93:3414.0 94:1799.0 95:8497.0 96:9929.0 97:6494.0 98:6521.0 99:1786.0 100:274.0 101:745.0 102:140.0 103:279.0 104:38.0 105:1778.0 106:396.0 107:1700.0 108:972.0 109:3692.0 110:3528.0 111:2465.0 112:1218.0 113:334.0 114:57.0 115:256.0 116:3241.0 117:28379.0 118:3045.0 119:2239.0 120:443.0 121:1566.0 122:487.0 123:2175.0 124:1408.0 125:839.0 126:310.0 127:199.0 128:247.0 129:24020.0 130:3086.0 131:5575.0 132:5188.0 133:2358.0 134:1042.0 135:970.0 136:253.0 137:1257.0 138:954.0 139:397.0 140:94.0 141:189.0 142:136.0 143:1510.0 144:235.0 145:7718.0 146:1067.0 147:889.0 148:404.0 149:421.0 150:200.0 151:840.0 152:1041.0 153:270.0 154:49.0 155:660.0 156:164.0 157:604.0 158:184.0 159:595.0 160:82.0 161:241.0 162:92.0 163:114.0 164:119.0 165:392.0 166:545.0 167:193.0 168:98.0 169:536.0 170:156.0 171:1189.0 172:336.0 173:389.0 174:133.0 175:149.0 176:47.0 177:33.0 178:45.0 179:220.0 180:823.0 181:235.0 182:42.0 183:551.0 184:126.0 185:1830.0 186:338.0 187:337.0 188:175.0 189:104.0 190:14.0 191:97.0 192:5.0 193:179.0 194:93.0 195:25.0 196:1.0 197:91.0 198:8.0 199:1762.0 200:285.0 201:429.0 202:191.0 203:92.0 204:43.0 205:1.0 206:2.0 207:156.0 208:86.0 209:10.0 210:1.0 211:109.0 212:9.0 213:295.0 214:49.0 215:88.0 216:15.0 217:43.0 218:1.0 219:21.0 220:142.0 221:275.0 222:891.0 223:157.0 224:1.0 225:47.0 227:252.0 228:72.0 229:67.0 230:33.0 231:2.0 232:2.0 235:113.0 236:134.0 237:2.0 238:2.0 239:31.0 240:5.0 241:219.0 242:44.0 243:67.0 244:5.0 245:4.0 246:51.0 249:2.0 253:15.0 254:2.0 255:161.0 256:10.0 257:103.0 258:41.0 259:3.0 264:684.0 265:128.0 267:14.0 269:65.0 271:55.0 272:53.0 273:5.0 274:4.0 281:26.0 283:20.0 285:16.0 286:21.0 287:1.0 291:7.0 295:56.0 296:16.0 297:1.0 299:49.0 300:4.0 304:2.0 309:4.0 310:1.0 311:83.0 312:29.0 313:12.0 314:1.0 318:1.0 323:5.0 324:2.0 325:1.0 335:14.0 337:4.0 338:122.0 339:3572.0 340:1510.0 341:344.0 342:62.0 343:2.0 352:2.0 354:194.0 355:81.0 356:13.0 357:55.0 358:7.0 359:2.0 366:1.0 370:1.0 372:1.0 373:1.0 375:1.0 381:1.0 382:1.0 386:1.0 390:1.0 397:1.0 402:1.0 405:1.0 407:2.0 421:1.0 424:1.0 431:1.0 435:1.0 446:1.0 449:3.0 450:1.0 456:1.0 457:2.0 459:1.0 462:3.0 471:1.0 491:1.0 495:2.0 498:2.0	C01712	5282749
octadecanol	755073	327	199219	85:709.0 86:41.0 87:506.0 88:67.0 89:1409.0 90:107.0 91:339.0 92:55.0 93:12.0 94:8.0 95:256.0 96:71.0 97:1942.0 98:200.0 99:345.0 100:46.0 101:691.0 102:29.0 103:1833.0 104:138.0 105:14.0 107:9.0 108:2.0 109:63.0 110:35.0 111:783.0 112:53.0 113:145.0 114:6.0 115:325.0 116:12.0 118:4.0 119:8.0 120:1.0 121:2.0 123:21.0 124:11.0 125:228.0 126:25.0 127:12.0 129:173.0 130:48.0 132:19.0 135:1.0 136:2.0 138:10.0 139:62.0 140:12.0 141:7.0 143:62.0 146:2.0 148:1.0 149:6.0 152:4.0 153:18.0 154:2.0 155:5.0 156:4.0 157:14.0 159:4.0 160:1.0 162:2.0 163:6.0 164:3.0 165:1.0 167:10.0 168:5.0 169:15.0 171:14.0 172:4.0 173:1.0 176:3.0 177:2.0 178:6.0 179:1.0 180:3.0 181:4.0 182:13.0 183:7.0 184:10.0 185:18.0 186:4.0 187:3.0 188:4.0 193:12.0 195:7.0 196:3.0 197:1.0 198:6.0 199:20.0 200:4.0 201:5.0 202:4.0 205:5.0 207:18.0 208:8.0 209:17.0 210:9.0 212:4.0 213:15.0 214:2.0 215:9.0 220:2.0 221:1.0 223:2.0 224:7.0 225:4.0 226:15.0 227:25.0 228:4.0 230:5.0 231:2.0 233:1.0 235:4.0 237:8.0 238:3.0 239:5.0 241:14.0 242:4.0 244:4.0 245:4.0 246:1.0 251:5.0 252:5.0 254:2.0 255:13.0 256:5.0 257:5.0 258:4.0 259:4.0 261:6.0 264:6.0 265:9.0 267:5.0 268:3.0 269:2.0 270:3.0 271:4.0 272:3.0 273:5.0 274:5.0 275:4.0 276:3.0 278:5.0 279:7.0 280:2.0 281:10.0 282:3.0 283:4.0 286:4.0 287:1.0 289:2.0 290:10.0 291:1.0 293:3.0 294:4.0 295:2.0 296:13.0 297:9.0 299:2.0 300:4.0 301:3.0 302:6.0 303:7.0 304:2.0 305:2.0 306:1.0 308:6.0 309:6.0 310:8.0 311:21.0 312:2.0 313:3.0 314:1.0 315:1.0 316:2.0 317:3.0 320:3.0 321:1.0 323:4.0 325:4.0 326:41.0 327:1385.0 328:610.0 329:176.0 330:37.0 332:2.0 334:3.0 335:3.0 336:4.0 337:7.0 339:2.0 340:6.0 341:1.0 342:2.0 344:4.0 345:6.0 347:3.0 348:6.0 349:3.0 351:6.0 352:12.0 353:2.0 354:2.0 355:4.0 358:3.0 359:3.0 360:2.0 361:3.0 362:2.0 363:1.0 364:12.0 365:10.0 367:7.0 370:1.0 371:8.0 372:1.0 373:7.0 374:6.0 375:6.0 376:2.0 377:3.0 378:1.0 379:5.0 380:2.0 381:6.0 382:5.0 383:7.0 384:2.0 385:14.0 386:2.0 387:8.0 388:2.0 389:1.0 390:3.0 391:4.0 392:10.0 393:3.0 394:3.0 395:9.0 397:12.0 399:1.0 400:1.0 401:2.0 402:3.0 403:1.0 404:15.0 405:1.0 406:7.0 407:2.0 408:7.0 409:2.0 410:6.0 411:8.0 412:8.0 413:3.0 414:9.0 415:4.0 416:6.0 417:8.0 418:1.0 419:1.0 420:11.0 422:15.0 423:6.0 424:1.0 425:11.0 427:16.0 429:10.0 430:2.0 431:8.0 432:8.0 433:8.0 434:8.0 435:7.0 436:6.0 437:11.0 439:8.0 441:3.0 442:2.0 443:4.0 445:3.0 446:2.0 448:3.0 449:4.0 450:3.0 452:1.0 453:5.0 454:5.0 455:4.0 456:10.0 457:6.0 458:1.0 459:1.0 460:4.0 462:2.0 463:6.0 464:4.0 465:6.0 467:1.0 468:2.0 469:1.0 470:4.0 471:3.0 472:7.0 473:3.0 475:3.0 476:5.0 477:2.0 478:9.0 479:5.0 480:6.0 481:1.0 482:3.0 483:6.0 484:5.0 485:2.0 486:1.0 489:1.0 490:13.0 491:1.0 492:8.0 493:2.0 494:1.0 495:4.0 496:1.0 497:4.0 498:6.0 500:4.0	D01924	8221
nicotinic acid	353863	180	705166	85:1845.0 86:444.0 88:5.0 90:1350.0 91:247.0 92:258.0 93:262.0 94:152.0 95:377.0 96:685.0 97:740.0 98:169.0 99:6812.0 100:392.0 101:87.0 105:410.0 106:16457.0 107:1396.0 108:123.0 109:234.0 110:102.0 111:91.0 112:35.0 113:367.0 120:288.0 122:247.0 123:289.0 124:36.0 125:109.0 126:909.0 127:19544.0 128:1161.0 130:119.0 131:353.0 135:86.0 136:13161.0 137:1949.0 138:634.0 139:151.0 140:474.0 148:127.0 149:120.0 150:22.0 151:48.0 153:284.0 154:7.0 155:40.0 162:2.0 164:35.0 165:50.0 166:10.0 167:159.0 179:69.0 180:23554.0 181:3502.0 182:1207.0 183:99.0 184:47.0 186:11.0 191:8.0 194:95.0 195:847.0 196:110.0 211:155.0 212:11.0 225:44.0 272:20.0 283:1.0 285:8.0 299:406.0 300:48.0 301:63.0 314:101.0 325:21.0 328:40.0 331:1.0 340:3.0 341:33.0 342:23.0 344:23.0 357:12.0 358:3.0 359:63.0 360:17.0 361:23.0 364:1.0 373:41.0 376:1.0 380:13.0 403:4.0 407:2.0 409:1.0 419:1.0 420:2.0 441:5.0 442:16.0 445:3.0 492:5.0
naproxen	736205	185	473454	85:104.0 86:196.0 87:72.0 88:238.0 89:268.0 90:3.0 91:55.0 97:12.0 98:225.0 99:166.0 100:173.0 101:192.0 102:162.0 103:2206.0 104:187.0 105:3.0 111:14.0 112:4.0 113:324.0 114:509.0 115:2462.0 116:990.0 117:299.0 118:20.0 119:20.0 125:14.0 126:290.0 127:309.0 128:498.0 129:297.0 130:51.0 136:6.0 139:689.0 140:198.0 141:3289.0 142:1196.0 143:188.0 144:437.0 145:8.0 146:489.0 150:34.0 151:246.0 152:835.0 153:1342.0 154:928.0 155:560.0 156:57.0 157:133.0 158:212.0 159:22.0 160:460.0 161:66.0 167:33.0 168:81.0 169:1015.0 170:1719.0 171:296.0 172:107.0 173:30.0 174:2798.0 175:325.0 176:78.0 181:23.0 183:154.0 184:1075.0 185:5741.0 186:915.0 187:153.0 188:554.0 189:55.0 190:4.0 192:1.0 197:22.0 198:37.0 199:27.0 200:11.0 205:34.0 211:1.0 212:72.0 213:46.0 215:40.0 216:17.0 217:23.0 227:145.0 228:43.0 229:32.0 232:619.0 233:107.0 234:28.0 240:4.0 241:21.0 242:3.0 243:3431.0 244:844.0 245:179.0 255:16.0 259:10.0 260:27.0 261:4.0 262:381.0 263:81.0 264:50.0 265:10.0 272:3.0 273:3.0 276:69.0 277:2.0 287:618.0 288:182.0 289:2.0 290:1092.0 291:307.0 292:76.0 302:1195.0 303:299.0 304:77.0 319:10.0 339:16.0 343:2.0 347:87.0 348:10.0 351:6.0 456:24.0 464:16.0	C01517	1302
N-methylalanine	286258	130	205663	86:191.0 87:45.0 88:27.0 89:4.0 91:12.0 93:41.0 94:19.0 96:29.0 97:6.0 98:152.0 99:11.0 100:465.0 101:117.0 102:65.0 103:157.0 104:2.0 105:14.0 106:6.0 107:6.0 109:9.0 111:4.0 112:19.0 113:12.0 114:188.0 115:78.0 116:14.0 117:66.0 118:19.0 119:22.0 120:1.0 121:4.0 126:6.0 127:21.0 128:25.0 129:26.0 130:6974.0 131:948.0 132:339.0 133:185.0 134:29.0 135:1.0 136:1.0 140:12.0 141:2.0 142:112.0 143:14.0 144:8.0 145:5.0 146:8.0 147:1084.0 148:182.0 149:60.0 150:4.0 151:1.0 153:11.0 154:13.0 155:8.0 158:15.0 159:1.0 160:14.0 162:2.0 163:15.0 164:1.0 165:1.0 166:2.0 168:5.0 170:1.0 171:8.0 174:20.0 177:7.0 178:3.0 180:1.0 183:1.0 187:6.0 189:2.0 191:3.0 194:5.0 197:5.0 198:7.0 200:2.0 202:6.0 203:2.0 204:201.0 205:37.0 206:9.0 207:5.0 208:18.0 209:1.0 210:1.0 213:1.0 215:2.0 216:6.0 218:73.0 219:12.0 220:1.0 221:9.0 222:9.0 223:1.0 225:17.0 227:2.0 228:4.0 229:1.0 231:1.0 232:24.0 233:6.0 235:1.0 236:8.0 237:3.0 238:10.0 243:1.0 244:7.0 245:2.0 246:7.0 247:9.0 248:1.0 249:4.0 250:5.0 252:7.0 253:1.0 254:3.0 255:7.0 256:4.0 258:10.0 259:5.0 260:4.0 267:1.0 268:7.0 269:1.0 272:7.0 273:1.0 275:2.0 277:3.0 282:10.0 283:3.0 285:3.0 286:8.0 290:11.0 292:10.0 299:2.0 300:4.0 302:2.0 303:4.0 304:12.0 307:17.0 308:4.0 311:7.0 312:20.0 319:2.0 320:7.0 322:2.0 323:1.0 328:5.0 329:4.0 330:11.0 331:4.0 332:3.0 333:2.0 336:5.0 337:1.0 339:5.0 340:1.0 341:8.0 342:2.0 343:1.0 345:2.0 347:5.0 350:5.0 353:4.0 354:14.0 355:2.0 356:8.0 359:5.0 360:3.0 361:1.0 362:2.0 363:1.0 366:7.0 367:9.0 369:2.0 370:4.0 372:7.0 377:9.0 378:5.0 380:8.0 381:2.0 382:4.0 386:1.0 391:5.0 392:5.0 393:2.0 394:5.0 396:7.0 397:10.0 398:2.0 401:4.0 402:3.0 404:9.0 406:2.0 408:2.0 409:1.0 410:4.0 411:2.0 412:1.0 414:10.0 415:6.0 419:10.0 420:4.0 421:4.0 423:2.0 424:2.0 425:2.0 427:4.0 428:18.0 429:1.0 431:2.0 432:11.0 433:10.0 434:7.0 435:3.0 438:1.0 439:3.0 440:7.0 441:4.0 444:3.0 447:5.0 448:5.0 452:9.0 455:2.0 456:2.0 457:10.0 459:2.0 462:2.0 463:6.0 467:4.0 469:16.0 470:7.0 471:3.0 474:3.0 477:9.0 478:3.0 479:2.0 480:4.0 483:5.0 484:13.0 486:2.0 488:1.0 489:3.0 490:2.0 491:4.0 493:5.0 494:5.0 495:7.0 496:11.0 497:8.0 498:6.0 499:4.0 500:5.0	C02721	5288725
N-acetylmannosamine	735289	205	507661	85:76.0 87:1.0 89:468.0 97:4.0 100:79.0 101:18.0 103:1726.0 104:127.0 105:90.0 114:608.0 115:30.0 117:609.0 119:5.0 129:647.0 130:31.0 131:79.0 133:585.0 135:5.0 141:38.0 142:9.0 143:60.0 144:13.0 147:2236.0 148:239.0 149:208.0 157:868.0 158:82.0 159:27.0 160:2.0 163:11.0 169:17.0 170:1.0 172:62.0 173:111.0 189:123.0 190:36.0 191:217.0 201:45.0 202:14.0 204:195.0 205:2236.0 206:352.0 207:208.0 208:11.0 217:1058.0 218:166.0 219:67.0 229:252.0 230:104.0 231:5.0 232:21.0 256:11.0 262:190.0 263:72.0 267:4.0 278:10.0 283:2.0 286:10.0 291:4.0 305:94.0 308:7.0 319:2068.0 320:647.0 321:278.0 322:17.0 332:5.0 333:2.0 336:2.0 376:1.0 404:5.0
N-acetylglycine NIST	356109	174	386210	86:561.0 87:403.0 88:644.0 89:35.0 99:219.0 100:176.0 101:274.0 102:648.0 104:5441.0 105:335.0 106:5.0 107:486.0 110:168.0 114:460.0 116:32.0 117:38.0 121:7.0 127:384.0 130:6095.0 131:81.0 132:3092.0 133:35.0 136:105.0 138:17.0 139:26.0 143:55.0 144:59.0 145:3349.0 146:531.0 171:15.0 174:3449.0 175:233.0 176:69.0 180:58.0 182:18.0 184:378.0 195:12.0 199:51.0 207:70.0 211:93.0 241:33.0 242:3.0 257:5.0 265:4.0 266:16.0 272:13.0 280:3.0 286:5.0 288:15.0 293:7.0 299:432.0 300:155.0 301:47.0 311:4.0 312:7.0 314:86.0 315:32.0 316:8.0 318:5.0 320:15.0 322:37.0 327:13.0 328:21.0 337:9.0 339:4.0 344:4.0 349:3.0 350:14.0 352:7.0 360:12.0 361:25.0 366:5.0 370:15.0 371:12.0 372:2.0 373:15.0 375:8.0 380:24.0 393:7.0 394:8.0 395:20.0 397:23.0 398:4.0 402:3.0 406:6.0 413:5.0 420:14.0 425:6.0 427:42.0 432:24.0 434:8.0 441:11.0 442:6.0 445:10.0 448:1.0 453:8.0 454:1.0 455:12.0 456:20.0 457:8.0 463:12.0 465:9.0 468:6.0 472:10.0 479:6.0 480:4.0 481:7.0 482:25.0 483:29.0 484:49.0 490:7.0 492:1.0 493:6.0 496:29.0	n/a	10972
N-acetylglutamate	477593	158	212819	85:894.0 86:85.0 87:42.0 98:52.0 100:126.0 101:42.0 102:4.0 103:263.0 104:42.0 111:26.0 112:51.0 114:54.0 115:6.0 116:379.0 124:16.0 129:33.0 130:234.0 131:37.0 140:347.0 141:46.0 142:78.0 156:173.0 157:662.0 158:1049.0 159:132.0 160:20.0 169:37.0 186:403.0 187:49.0 201:10.0 205:14.0 217:152.0 218:29.0 221:5.0 223:47.0 279:8.0 317:10.0 341:7.0 354:12.0 360:5.0 361:4.0 383:4.0 396:17.0 402:20.0 403:11.0 415:5.0 423:13.0 438:21.0 449:9.0 454:10.0 457:19.0 474:1.0 483:3.0	C00624	70914
myristic acid	634543	285	199929	85:416.0 86:210.0 87:140.0 88:111.0 89:675.0 90:120.0 92:132.0 93:183.0 94:22.0 95:657.0 96:62.0 97:455.0 98:384.0 99:309.0 100:253.0 101:342.0 102:103.0 103:393.0 104:2.0 105:426.0 106:30.0 107:104.0 108:4.0 109:155.0 110:23.0 111:174.0 112:80.0 113:55.0 114:42.0 115:56.0 116:921.0 117:10900.0 118:1035.0 119:428.0 120:34.0 121:45.0 122:6.0 123:38.0 124:10.0 125:32.0 126:31.0 128:28.0 129:4523.0 130:587.0 131:1848.0 132:3305.0 133:663.0 134:216.0 136:6.0 137:3.0 139:22.0 140:13.0 141:22.0 142:23.0 143:1314.0 144:140.0 145:1748.0 146:229.0 147:133.0 148:74.0 149:144.0 151:3.0 152:1.0 154:26.0 155:11.0 156:25.0 157:85.0 159:143.0 160:42.0 161:9.0 162:6.0 163:19.0 167:45.0 168:6.0 170:3.0 171:134.0 176:2.0 178:1.0 179:6.0 181:21.0 184:15.0 185:170.0 186:33.0 187:100.0 188:158.0 189:65.0 190:15.0 193:7.0 194:4.0 196:2.0 198:10.0 199:41.0 200:2.0 201:252.0 202:42.0 205:4.0 206:11.0 208:2.0 209:1.0 211:9.0 213:24.0 214:9.0 215:46.0 222:6.0 223:1.0 224:5.0 227:18.0 228:4.0 229:13.0 230:3.0 235:13.0 237:2.0 238:1.0 239:2.0 240:8.0 241:96.0 242:27.0 243:43.0 244:5.0 246:6.0 248:20.0 250:5.0 253:6.0 255:7.0 257:76.0 258:29.0 260:2.0 262:21.0 263:10.0 264:89.0 265:17.0 266:3.0 267:2.0 268:5.0 270:4.0 271:14.0 273:3.0 274:6.0 275:1.0 276:7.0 277:2.0 280:12.0 283:4.0 284:20.0 285:1645.0 286:366.0 287:106.0 288:23.0 290:27.0 291:6.0 292:8.0 298:1.0 299:2.0 300:70.0 301:22.0 302:7.0 304:1.0 309:3.0 313:1.0 320:10.0 323:2.0 326:3.0 328:3.0 330:4.0 333:6.0 336:8.0 337:2.0 339:3.0 344:1.0 346:3.0 347:4.0 350:1.0 351:2.0 355:6.0 357:5.0 358:1.0 360:1.0 363:1.0 365:1.0 366:2.0 367:1.0 368:8.0 369:1.0 370:3.0 371:4.0 372:4.0 373:3.0 374:2.0 375:2.0 376:2.0 377:3.0 378:8.0 379:3.0 383:4.0 388:9.0 389:4.0 390:1.0 394:1.0 402:8.0 404:3.0 406:3.0 409:2.0 413:2.0 418:4.0 419:4.0 421:3.0 423:4.0 425:3.0 428:1.0 430:1.0 432:5.0 434:4.0 435:2.0 436:1.0 440:1.0 442:3.0 443:7.0 444:4.0 445:2.0 446:2.0 448:2.0 449:3.0 450:4.0 451:6.0 453:2.0 456:2.0 457:6.0 458:3.0 460:1.0 464:4.0 465:7.0 466:1.0 469:4.0 471:2.0 475:2.0 476:3.0 481:1.0 484:4.0 489:2.0 491:1.0 494:1.0 495:1.0 496:1.0 498:1.0 500:2.0	C06424	11005
methylhexadecanoic acid	750645	117	200398	85:187.0 86:54.0 89:175.0 90:1.0 91:361.0 92:175.0 93:183.0 94:2.0 95:381.0 96:39.0 97:330.0 98:279.0 99:150.0 101:110.0 102:6.0 103:220.0 104:21.0 105:252.0 106:25.0 107:46.0 109:123.0 111:229.0 112:81.0 113:22.0 115:43.0 116:481.0 117:7486.0 118:650.0 119:283.0 121:27.0 123:8.0 125:25.0 126:6.0 127:7.0 128:32.0 129:3530.0 130:400.0 131:1108.0 132:2550.0 133:534.0 134:89.0 135:24.0 140:4.0 141:10.0 143:176.0 144:6.0 145:1391.0 146:175.0 147:196.0 152:8.0 154:15.0 155:11.0 157:58.0 159:116.0 160:3.0 166:1.0 167:14.0 168:6.0 171:59.0 172:9.0 174:2.0 177:3.0 181:4.0 185:110.0 186:7.0 187:67.0 188:5.0 199:13.0 200:13.0 201:183.0 203:2.0 205:19.0 209:1.0 213:18.0 215:5.0 217:99.0 221:5.0 224:2.0 227:28.0 228:2.0 229:5.0 240:1.0 241:9.0 242:5.0 243:41.0 251:1.0 252:3.0 257:31.0 258:3.0 266:4.0 268:1.0 272:3.0 274:12.0 275:1.0 277:1.0 283:47.0 284:18.0 285:11.0 299:43.0 300:4.0 307:2.0 313:3.0 319:28.0 326:26.0 327:771.0 328:254.0 329:63.0 332:2.0 333:1.0 334:2.0 342:55.0 343:17.0 345:2.0 347:3.0 364:2.0 365:2.0 372:1.0 386:1.0 391:1.0 393:2.0 397:1.0 407:1.0 410:2.0 411:1.0 426:3.0 436:3.0 445:1.0 446:1.0 450:1.0 458:4.0 460:3.0 462:6.0 470:4.0 477:2.0 479:1.0 483:7.0 485:1.0 487:1.0 490:1.0 491:1.0 492:2.0	n/a	10465
methionine sulfoxide	637775	128	218901	86:65.0 87:5.0 88:44.0 89:23.0 90:94.0 91:111.0 94:5.0 96:5.0 97:95.0 98:12.0 99:29.0 100:441.0 101:64.0 102:125.0 104:54.0 105:40.0 106:10.0 107:1.0 108:8.0 110:129.0 112:71.0 113:34.0 114:65.0 115:19.0 118:43.0 119:33.0 120:5.0 121:1.0 125:2.0 126:6.0 128:2805.0 129:420.0 130:130.0 131:25.0 132:30.0 134:18.0 135:11.0 136:16.0 140:983.0 141:35.0 143:4.0 145:31.0 147:459.0 148:56.0 149:10.0 150:12.0 151:7.0 152:2.0 153:4.0 155:15.0 156:140.0 158:21.0 160:39.0 161:6.0 163:8.0 164:6.0 166:8.0 168:6.0 171:2.0 172:50.0 173:24.0 174:62.0 175:29.0 176:4.0 177:23.0 178:1.0 180:5.0 182:13.0 184:4.0 185:3.0 186:8.0 188:49.0 189:23.0 190:11.0 191:58.0 192:14.0 193:9.0 200:8.0 201:9.0 202:99.0 204:29.0 205:40.0 206:31.0 207:30.0 208:2.0 214:7.0 215:3.0 216:8.0 218:89.0 219:12.0 220:11.0 221:30.0 222:6.0 223:3.0 226:1.0 228:1.0 229:5.0 230:6.0 231:23.0 232:10.0 233:2.0 235:5.0 236:1.0 240:3.0 241:1.0 242:3.0 243:7.0 244:13.0 245:2.0 246:5.0 247:2.0 248:21.0 249:1.0 257:2.0 258:2.0 261:5.0 262:14.0 263:19.0 264:5.0 265:4.0 270:2.0 275:1.0 276:23.0 277:27.0 278:18.0 279:12.0 280:3.0 286:1.0 288:6.0 289:2.0 290:1.0 291:19.0 292:4.0 293:2.0 301:358.0 302:49.0 303:44.0 304:2.0 305:4.0 306:6.0 307:32.0 308:45.0 309:8.0 310:7.0 318:5.0 319:7.0 322:5.0 330:2.0 332:2.0 333:5.0 334:9.0 335:13.0 336:4.0 337:2.0 350:1.0 352:14.0 364:12.0 365:10.0 366:4.0 404:16.0 410:1.0 419:1.0 479:6.0	C02989	158980
methionine	483425	176	200533	86:21.0 88:3.0 90:8.0 92:12.0 95:10.0 100:164.0 101:1.0 102:9.0 103:70.0 104:5.0 105:26.0 106:4.0 107:16.0 110:25.0 112:1.0 113:3.0 114:41.0 115:3.0 127:6.0 128:694.0 129:60.0 130:54.0 132:10.0 134:7.0 139:4.0 143:1.0 147:79.0 148:18.0 149:2.0 150:2.0 158:1.0 161:1.0 171:1.0 174:2.0 176:685.0 177:74.0 178:29.0 179:4.0 180:1.0 184:1.0 188:16.0 189:2.0 199:2.0 202:19.0 204:1.0 217:42.0 218:20.0 219:46.0 220:2.0 221:4.0 228:3.0 229:2.0 230:1.0 232:127.0 250:11.0 253:1.0 261:6.0 263:2.0 265:3.0 270:1.0 274:6.0 279:2.0 287:1.0 293:10.0 294:1.0 314:6.0 316:3.0 325:1.0 333:6.0 334:1.0 341:1.0 355:4.0 366:5.0 369:2.0 382:4.0 386:1.0 407:1.0 412:1.0 419:1.0 430:2.0 432:1.0 443:4.0 446:3.0 447:4.0 451:2.0 455:2.0 466:1.0 472:3.0 475:3.0 497:4.0	C00073	6137
methanolphosphate	290941	241	199608	85:656.0 86:16.0 87:2.0 88:7.0 89:633.0 90:133.0 91:194.0 92:35.0 93:26.0 94:17.0 95:14.0 96:13.0 97:27.0 98:467.0 99:151.0 100:20.0 101:5.0 102:3.0 103:172.0 104:29.0 105:127.0 106:32.0 107:116.0 108:128.0 109:64.0 110:23.0 111:14.0 112:32.0 113:66.0 114:1.0 115:219.0 116:8.0 117:95.0 118:29.0 119:346.0 120:25.0 121:198.0 122:33.0 123:132.0 124:3.0 125:2.0 126:7.0 130:20.0 131:61.0 133:1490.0 134:187.0 135:774.0 136:76.0 137:226.0 138:17.0 139:28.0 140:53.0 141:51.0 142:9.0 143:7.0 145:6.0 146:14.0 147:30.0 148:32.0 149:32.0 150:15.0 151:99.0 152:9.0 153:19.0 154:8.0 155:1.0 157:4.0 161:1.0 163:1373.0 164:200.0 165:148.0 166:17.0 167:113.0 169:17.0 170:4.0 172:3.0 173:3.0 175:1.0 176:3.0 177:10.0 178:5.0 179:28.0 180:3.0 181:159.0 182:4.0 183:35.0 184:30.0 185:16.0 186:10.0 189:3.0 190:3.0 191:4.0 192:1.0 193:20.0 195:312.0 196:58.0 197:43.0 198:7.0 199:14.0 201:1.0 202:5.0 203:1.0 204:5.0 206:2.0 208:1.0 209:28.0 210:44.0 211:641.0 212:110.0 213:56.0 214:4.0 215:3.0 217:3.0 218:5.0 219:5.0 220:5.0 221:4.0 222:5.0 223:3.0 224:1.0 225:49.0 226:12.0 227:13.0 228:4.0 229:6.0 232:2.0 233:1.0 234:5.0 235:3.0 237:4.0 238:3.0 239:2.0 240:26.0 241:3724.0 242:580.0 243:293.0 244:39.0 245:16.0 246:2.0 247:5.0 248:9.0 249:4.0 250:2.0 251:2.0 253:8.0 254:8.0 255:5.0 256:209.0 257:36.0 258:6.0 259:10.0 260:5.0 261:1.0 262:1.0 263:9.0 264:4.0 265:7.0 266:1.0 267:3.0 268:15.0 269:2.0 271:2.0 272:2.0 273:3.0 274:4.0 275:6.0 276:4.0 277:3.0 278:3.0 279:3.0 280:1.0 282:2.0 283:4.0 284:4.0 285:7.0 286:12.0 287:2.0 289:3.0 291:4.0 292:1.0 295:9.0 297:1.0 299:2.0 300:4.0 301:11.0 302:3.0 303:4.0 304:5.0 305:1.0 307:5.0 309:2.0 310:5.0 311:8.0 313:3.0 314:1.0 315:4.0 316:2.0 317:3.0 319:1.0 320:1.0 321:8.0 322:4.0 323:1.0 324:2.0 325:2.0 326:7.0 327:3.0 329:1.0 330:1.0 331:10.0 332:5.0 333:1.0 334:3.0 336:8.0 337:1.0 338:11.0 339:4.0 340:3.0 341:3.0 343:1.0 344:4.0 346:3.0 347:11.0 349:3.0 350:3.0 351:8.0 352:4.0 355:2.0 356:5.0 358:7.0 359:9.0 361:4.0 363:5.0 366:7.0 367:5.0 368:3.0 369:5.0 370:3.0 373:2.0 376:4.0 377:1.0 378:2.0 379:9.0 380:5.0 381:3.0 382:7.0 385:6.0 387:4.0 389:5.0 390:2.0 391:2.0 393:4.0 394:12.0 395:5.0 396:5.0 397:3.0 398:8.0 399:4.0 400:6.0 401:3.0 402:3.0 403:5.0 404:5.0 405:5.0 406:1.0 407:1.0 408:7.0 409:9.0 410:1.0 413:7.0 416:5.0 417:5.0 421:8.0 422:2.0 423:3.0 424:1.0 425:4.0 426:9.0 427:3.0 428:2.0 429:4.0 430:9.0 431:2.0 433:6.0 434:4.0 435:5.0 436:3.0 438:4.0 439:3.0 441:4.0 442:7.0 443:3.0 444:3.0 445:1.0 446:1.0 447:2.0 448:3.0 449:7.0 450:3.0 451:5.0 454:6.0 456:3.0 457:3.0 459:4.0 460:3.0 461:1.0 462:2.0 463:7.0 464:7.0 465:4.0 466:3.0 467:3.0 470:1.0 471:3.0 473:5.0 474:5.0 477:3.0 478:9.0 480:10.0 481:1.0 482:1.0 483:1.0 484:6.0 485:2.0 486:4.0 487:7.0 488:1.0 489:4.0 491:1.0 492:2.0 493:1.0 495:5.0 496:4.0 497:3.0 500:3.0	n/a	13130
mannitol	665530	103	241287	85:36770.0 86:311517.0 87:35013.0 88:89513.0 89:38308.0 90:9907.0 91:5061.0 92:2319.0 93:4622.0 94:10270.0 95:6324.0 96:8492.0 97:16544.0 98:31849.0 99:25055.0 100:340682.0 101:57020.0 102:77756.0 103:194744.0 104:19914.0 105:13032.0 106:2695.0 107:4240.0 108:3305.0 109:4340.0 110:17200.0 111:11127.0 112:62436.0 113:23761.0 114:46842.0 115:48059.0 116:30372.0 117:121945.0 118:18499.0 119:17612.0 120:4476.0 121:2578.0 122:980.0 123:3290.0 124:8463.0 125:6707.0 126:33590.0 127:11086.0 128:174092.0 129:101315.0 130:87101.0 131:72352.0 132:49428.0 133:96622.0 134:15728.0 135:9278.0 136:3439.0 137:2367.0 138:5793.0 139:10791.0 140:34172.0 141:10923.0 142:21302.0 143:13882.0 145:3378.0 146:28008.0 147:291964.0 148:46314.0 149:28986.0 150:6990.0 151:8823.0 152:2842.0 153:32241.0 154:947827.0 155:254115.0 156:510572.0 157:125101.0 158:36663.0 159:7331.0 160:17494.0 161:6107.0 162:3507.0 163:6299.0 164:4153.0 165:3326.0 166:27135.0 167:10563.0 168:7821.0 169:6038.0 170:7540.0 171:3228.0 172:21904.0 173:6120.0 174:483697.0 175:95802.0 176:55961.0 177:10636.0 178:3301.0 179:2006.0 180:4103.0 181:3611.0 182:19713.0 183:13559.0 184:7176.0 185:2233.0 186:9905.0 187:4427.0 188:7255.0 189:25114.0 190:8422.0 191:23762.0 192:5129.0 193:3023.0 194:1815.0 195:1224.0 196:1359.0 197:1017.0 198:2215.0 199:1508.0 200:14741.0 201:4295.0 202:7889.0 203:7635.0 204:18949.0 205:96275.0 206:19547.0 207:14386.0 208:3510.0 209:1446.0 210:801.0 211:3330.0 212:3372.0 213:3182.0 214:9788.0 215:4285.0 216:11249.0 217:90508.0 218:77378.0 219:21791.0 220:8218.0 221:11380.0 222:3236.0 223:2927.0 224:1646.0 225:3297.0 226:14504.0 227:6447.0 228:15771.0 229:18774.0 230:31952.0 231:9166.0 232:57589.0 233:12070.0 234:4711.0 235:1157.0 236:1025.0 237:1711.0 238:37483.0 239:12325.0 240:5905.0 241:3963.0 242:999.0 243:987.0 244:1423.0 245:803.0 246:1329.0 247:558.0 248:1683.0 249:1026.0 250:1219.0 251:618.0 252:1791.0 253:1703.0 254:169183.0 255:43755.0 256:18416.0 257:15541.0 258:4475.0 259:5090.0 260:1030.0 261:729.0 262:330.0 263:350.0 264:934.0 265:2160.0 266:10456.0 267:5331.0 268:2414.0 269:1426.0 270:1391.0 271:1126.0 272:1533.0 273:1409.0 274:663.0 275:273.0 276:748.0 277:4518.0 278:1764.0 279:1274.0 280:1251.0 281:7913.0 282:3111.0 283:2423.0 284:1372.0 285:2133.0 286:1162.0 287:758.0 288:783.0 289:550.0 290:465.0 291:3836.0 292:957.0 293:473.0 294:261.0 295:520.0 296:390.0 297:449.0 298:510.0 299:1487.0 300:141.0 301:712.0 302:617.0 303:1045.0 304:42220.0 305:16228.0 306:7451.0 307:11739.0 308:3195.0 309:1598.0 310:587.0 311:3650.0 312:1378.0 313:961.0 314:620.0 315:936.0 316:837.0 317:51503.0 318:9878.0 319:72522.0 320:21812.0 321:10893.0 322:2433.0 323:755.0 324:324.0 325:836.0 326:592.0 327:1484.0 328:7020.0 329:2556.0 330:1515.0 331:5035.0 332:1694.0 333:1051.0 334:93.0 335:41.0 337:44.0 338:2988.0 339:1031.0 340:1048.0 341:2362.0 342:1150.0 343:670.0 344:1187.0 345:3579.0 346:1222.0 347:739.0 348:188.0 350:43.0 352:28.0 353:186.0 354:242.0 355:2520.0 356:16814.0 357:5643.0 358:2229.0 359:577.0 360:201.0 361:327.0 362:106.0 363:72.0 364:47.0 366:17.0 368:1.0 369:285.0 370:354.0 371:5164.0 372:1765.0 373:821.0 374:294.0 375:8589.0 376:3237.0 377:1331.0 378:632.0 379:214.0 380:169.0 381:31.0 382:70.0 383:98.0 384:208.0 385:365.0 386:48.0 387:64.0 388:344.0 389:57.0 390:186.0 391:173.0 392:19.0 395:17.0 398:85.0 399:387.0 400:229.0 401:2578.0 402:866.0 403:598.0 404:244.0 405:133.0 406:152.0 408:78.0 409:246.0 410:70.0 413:41.0 414:119.0 415:768.0 416:504.0 417:423.0 418:747.0 419:1334.0 420:736.0 421:1783.0 422:675.0 423:392.0 424:153.0 426:6.0 427:32.0 428:131.0 429:1800.0 430:842.0 431:584.0 432:161.0 433:145.0 434:6.0 441:37.0 442:10.0 443:54.0 444:19.0 445:25.0 447:92.0 451:17.0 454:18.0 458:29.0 459:196.0 460:79.0 461:549.0 462:233.0 463:193.0 466:18.0 467:22.0 468:14.0 469:2.0 470:1.0 473:43.0 475:291.0 476:134.0 477:67.0 478:29.0 487:31.0 488:28.0 489:241.0 490:24.0 491:71.0 492:6.0 498:17.0 500:15.0
maltotriose	1177212	204	203245	85:97.0 86:25.0 87:89.0 88:46.0 89:718.0 90:51.0 94:2.0 95:3.0 97:191.0 98:5.0 99:78.0 100:204.0 101:321.0 102:188.0 103:3032.0 104:267.0 105:350.0 106:25.0 107:18.0 108:2.0 109:138.0 110:4.0 111:63.0 112:17.0 113:80.0 114:74.0 115:93.0 116:165.0 117:1875.0 118:168.0 119:96.0 120:16.0 121:7.0 125:5.0 126:8.0 127:45.0 128:40.0 129:2246.0 130:324.0 131:423.0 132:46.0 133:739.0 134:98.0 135:41.0 136:2.0 139:17.0 140:10.0 141:55.0 142:112.0 143:403.0 144:52.0 145:123.0 146:8.0 147:3899.0 148:599.0 149:449.0 150:44.0 151:24.0 152:6.0 153:64.0 154:14.0 155:285.0 156:48.0 157:407.0 158:71.0 159:66.0 160:626.0 161:128.0 162:20.0 163:95.0 164:1.0 165:39.0 166:1.0 167:22.0 168:12.0 169:1401.0 170:192.0 171:132.0 172:37.0 173:93.0 174:23.0 175:49.0 177:37.0 179:10.0 180:3.0 181:11.0 182:14.0 183:110.0 184:11.0 185:15.0 186:28.0 187:20.0 188:7.0 189:531.0 190:108.0 191:972.0 192:157.0 193:112.0 194:4.0 195:27.0 196:5.0 197:20.0 198:4.0 199:71.0 200:10.0 201:36.0 202:12.0 203:119.0 204:6880.0 205:2090.0 206:691.0 207:247.0 208:21.0 209:9.0 210:77.0 211:24.0 212:6.0 214:7.0 215:51.0 216:51.0 217:2198.0 218:478.0 219:216.0 220:26.0 221:134.0 222:4.0 223:11.0 225:6.0 227:14.0 228:15.0 229:105.0 230:85.0 231:296.0 232:85.0 233:91.0 234:31.0 235:24.0 236:5.0 237:7.0 238:4.0 239:1.0 241:29.0 242:26.0 243:576.0 244:160.0 245:140.0 246:67.0 247:59.0 248:6.0 249:12.0 251:9.0 253:12.0 255:15.0 256:15.0 257:85.0 258:5.0 259:84.0 260:11.0 261:13.0 262:14.0 263:5.0 264:9.0 265:30.0 266:3.0 268:2.0 269:11.0 270:9.0 271:892.0 272:187.0 273:104.0 274:37.0 275:15.0 276:13.0 277:14.0 278:3.0 279:2.0 281:2.0 282:19.0 285:7.0 286:1.0 287:6.0 288:1.0 289:43.0 290:10.0 291:46.0 292:21.0 293:8.0 297:4.0 300:54.0 301:5.0 302:10.0 303:7.0 304:5.0 305:105.0 306:30.0 307:27.0 312:1.0 313:7.0 315:2.0 316:4.0 317:36.0 318:18.0 319:188.0 320:61.0 321:28.0 322:7.0 323:1.0 324:2.0 325:5.0 330:6.0 331:90.0 332:54.0 333:29.0 334:13.0 335:5.0 336:3.0 337:2.0 341:19.0 343:5.0 345:23.0 346:1.0 347:6.0 349:5.0 350:1.0 355:15.0 357:4.0 358:9.0 359:19.0 360:117.0 361:2302.0 362:866.0 363:356.0 364:81.0 365:32.0 366:3.0 368:1.0 375:10.0 380:1.0 382:7.0 384:3.0 386:6.0 390:1.0 391:3.0 392:1.0 394:2.0 399:2.0 401:6.0 403:5.0 404:1.0 405:3.0 406:1.0 412:1.0 413:1.0 414:3.0 415:6.0 416:6.0 417:10.0 418:1.0 421:1.0 422:1.0 425:1.0 429:9.0 432:3.0 433:2.0 435:3.0 436:3.0 438:3.0 441:2.0 445:1.0 447:5.0 448:6.0 450:2.0 451:57.0 452:38.0 453:13.0 455:2.0 457:3.0 458:4.0 459:2.0 464:1.0 466:9.0 469:7.0 470:1.0 471:2.0 473:1.0 474:1.0 475:2.0 478:2.0 479:6.0 480:55.0 481:38.0 482:11.0 484:3.0 489:1.0 492:4.0 494:7.0 498:1.0	C01835	92146
maltose	946060	361	434067	85:387.0 86:186.0 88:39.0 89:3177.0 90:298.0 91:176.0 92:35.0 94:48.0 96:28.0 97:480.0 99:384.0 100:468.0 101:1241.0 102:657.0 103:10077.0 104:862.0 105:1205.0 106:85.0 107:69.0 109:476.0 110:25.0 111:227.0 112:48.0 113:663.0 114:487.0 115:438.0 116:615.0 117:6797.0 118:493.0 119:516.0 121:53.0 122:9.0 124:8.0 125:35.0 127:237.0 128:287.0 129:9004.0 130:1366.0 131:1973.0 132:230.0 133:3892.0 134:644.0 135:240.0 136:25.0 137:134.0 138:64.0 139:172.0 140:89.0 141:313.0 142:399.0 143:1757.0 144:267.0 145:621.0 147:16554.0 148:2633.0 149:1736.0 150:260.0 151:198.0 152:32.0 153:279.0 154:73.0 155:1255.0 156:276.0 157:1675.0 158:385.0 159:205.0 160:2641.0 161:709.0 162:147.0 163:690.0 164:135.0 165:177.0 166:15.0 167:88.0 168:130.0 169:6143.0 170:896.0 171:537.0 172:219.0 173:409.0 174:162.0 175:272.0 176:71.0 177:245.0 178:92.0 179:139.0 180:79.0 181:119.0 182:78.0 183:380.0 184:97.0 185:129.0 186:123.0 187:106.0 188:73.0 189:2193.0 190:540.0 191:3331.0 192:685.0 193:741.0 194:147.0 195:100.0 196:98.0 197:56.0 198:120.0 199:212.0 200:40.0 201:210.0 202:60.0 203:664.0 204:14602.0 205:5924.0 206:1725.0 207:1178.0 208:223.0 209:81.0 210:339.0 211:69.0 212:86.0 213:36.0 214:28.0 215:299.0 216:347.0 217:10119.0 218:2272.0 219:1107.0 220:240.0 221:577.0 222:140.0 223:117.0 226:46.0 227:182.0 228:50.0 229:740.0 230:405.0 231:1224.0 232:414.0 233:530.0 234:220.0 235:84.0 236:20.0 237:90.0 238:1.0 239:26.0 240:62.0 241:188.0 242:215.0 243:2541.0 244:786.0 245:612.0 246:266.0 247:277.0 248:67.0 249:54.0 250:12.0 251:54.0 253:68.0 254:17.0 255:141.0 256:130.0 257:280.0 258:74.0 259:311.0 260:45.0 261:60.0 262:115.0 263:62.0 264:24.0 265:138.0 266:4.0 267:98.0 268:119.0 269:189.0 270:111.0 271:2316.0 272:599.0 273:319.0 274:147.0 275:91.0 276:65.0 277:53.0 278:3.0 279:21.0 280:3.0 281:52.0 282:40.0 283:89.0 284:54.0 285:18.0 286:50.0 287:24.0 288:30.0 289:79.0 291:249.0 292:52.0 293:46.0 297:26.0 300:324.0 301:95.0 302:48.0 303:56.0 304:43.0 305:424.0 306:124.0 307:148.0 308:9.0 309:26.0 311:6.0 312:7.0 314:7.0 317:170.0 318:50.0 319:1857.0 320:557.0 321:281.0 322:69.0 323:40.0 325:25.0 327:40.0 328:11.0 331:488.0 332:293.0 333:165.0 334:36.0 335:33.0 337:51.0 338:1.0 339:34.0 342:51.0 343:34.0 344:36.0 345:158.0 346:40.0 347:102.0 351:9.0 352:9.0 355:252.0 356:51.0 357:30.0 358:52.0 359:40.0 360:213.0 361:10435.0 362:3386.0 363:1606.0 364:356.0 365:108.0 367:12.0 368:17.0 370:12.0 373:48.0 374:75.0 375:5.0 376:28.0 377:28.0 379:1.0 380:16.0 382:2.0 384:11.0 386:31.0 387:9.0 390:39.0 400:26.0 401:38.0 402:1.0 409:11.0 412:3.0 414:31.0 415:94.0 416:21.0 417:5.0 422:35.0 427:12.0 431:9.0 432:5.0 434:1.0 435:10.0 436:19.0 439:4.0 443:9.0 447:13.0 449:32.0 450:31.0 451:107.0 452:45.0 453:57.0 455:7.0 463:19.0 465:3.0 466:8.0 467:34.0 471:12.0 473:4.0 475:47.0 478:45.0 479:41.0 480:314.0 481:142.0 482:73.0 483:25.0 492:24.0 494:3.0	C01971	6255
malonic acid	305831	147	211377	87:4.0 90:3.0 93:1.0 94:5.0 100:1.0 101:8.0 103:1.0 104:4.0 107:17.0 109:3.0 118:4.0 119:14.0 126:2.0 128:5.0 131:12.0 132:1.0 133:41.0 135:10.0 138:3.0 140:8.0 143:2.0 144:2.0 147:1084.0 148:92.0 149:44.0 150:4.0 151:1.0 158:3.0 167:1.0 172:2.0 173:3.0 186:13.0 194:3.0 196:5.0 211:1.0 218:1.0 224:3.0 227:4.0 232:4.0 233:14.0 237:2.0 240:2.0 241:2.0 244:2.0 248:1.0 254:1.0 261:1.0 271:1.0 275:1.0 282:5.0 292:5.0 296:2.0 298:3.0 301:2.0 302:2.0 311:3.0 312:1.0 317:2.0 327:3.0 346:4.0 347:2.0 352:1.0 362:3.0 369:1.0 378:1.0 379:1.0 387:3.0 392:2.0 399:1.0 406:2.0 407:1.0 410:2.0 416:7.0 419:2.0 427:3.0 428:3.0 430:1.0 441:4.0 445:1.0 449:6.0 452:1.0 457:2.0 459:1.0 460:10.0 470:1.0 473:3.0 474:1.0 478:2.0 479:2.0 480:1.0 484:7.0 500:2.0	C04025	867
malic acid	461034	233	247180	85:2264.0 86:902.0 87:1518.0 88:378.0 89:1155.0 90:554.0 92:395.0 93:984.0 94:145.0 95:104.0 96:257.0 97:369.0 98:108.0 99:2895.0 100:593.0 101:29374.0 102:3884.0 103:4294.0 104:868.0 105:1798.0 106:583.0 107:3435.0 108:9.0 109:4.0 110:171.0 111:30.0 113:660.0 114:149.0 115:4912.0 116:4401.0 117:17794.0 118:1516.0 119:3528.0 120:332.0 121:347.0 122:27.0 123:53.0 125:55.0 126:689.0 127:11.0 128:259.0 129:3673.0 130:736.0 131:12959.0 132:1896.0 133:44496.0 134:3271.0 135:4516.0 136:957.0 137:36.0 138:62.0 140:13.0 142:95.0 143:7598.0 144:1212.0 145:1397.0 146:337.0 147:155409.0 148:24465.0 149:17868.0 150:2134.0 151:2895.0 152:422.0 153:184.0 154:2.0 157:773.0 158:147.0 159:631.0 160:389.0 161:533.0 162:105.0 163:354.0 164:59.0 165:83.0 169:34.0 170:1.0 171:7038.0 172:1010.0 173:1161.0 174:162.0 175:15092.0 176:3274.0 177:5607.0 178:807.0 179:339.0 180:76.0 182:30.0 184:817.0 185:765.0 186:425.0 187:178.0 188:38.0 189:19047.0 190:15033.0 191:13587.0 192:2850.0 193:1217.0 194:53.0 196:132.0 197:13.0 198:64.0 199:365.0 200:9.0 201:225.0 202:44.0 203:1885.0 204:846.0 205:877.0 206:165.0 207:309.0 208:23.0 210:1.0 211:43.0 212:8.0 213:4.0 214:5.0 215:140.0 216:157.0 217:7303.0 218:1407.0 219:818.0 220:99.0 221:3056.0 222:1006.0 223:316.0 224:433.0 225:78.0 226:14.0 228:19.0 229:110.0 231:7.0 232:105.0 233:29433.0 234:5809.0 235:2573.0 236:333.0 237:112.0 238:291.0 239:325.0 240:44.0 241:10.0 242:7.0 244:12.0 245:17290.0 246:3415.0 247:2458.0 248:328.0 249:78.0 254:9.0 256:1.0 259:58.0 260:439.0 261:55.0 262:22.0 263:4567.0 264:1179.0 265:5377.0 266:1808.0 267:652.0 268:36.0 269:13.0 272:3.0 287:28.0 291:168.0 292:93.0 293:74.0 295:209.0 296:3.0 305:901.0 306:1566.0 307:4557.0 308:1881.0 309:674.0 310:157.0 318:21.0 319:1661.0 320:524.0 321:235.0 322:30.0 323:16.0 327:40.0 330:1.0 334:49.0 335:3429.0 336:1075.0 337:508.0 338:84.0 341:5.0 350:72.0 351:8.0 355:1.0 359:1.0 362:11.0 369:1.0 370:10.0 402:14.0 429:1.0 431:2.0 479:5.0 498:4.0	C00149	222656
maleimide	244928	154	200907	86:204.0 88:37.0 90:41.0 94:99.0 95:93.0 96:456.0 97:492.0 98:130.0 99:197.0 100:701.0 101:72.0 102:37.0 103:101.0 107:270.0 109:4.0 110:799.0 111:294.0 114:124.0 123:1.0 127:459.0 128:201.0 130:615.0 131:33.0 134:819.0 136:61.0 146:43.0 154:7216.0 155:823.0 156:127.0 159:2.0 169:29.0 179:5.0 184:152.0 185:3.0 186:2.0 190:145.0 195:1.0 199:13.0 244:2.0 276:1.0 334:2.0 342:1.0 353:3.0 362:2.0 379:1.0 441:5.0 454:1.0 483:1.0	C07272	10935
lyxose	540208	217	323629	86:647.0 87:140.0 88:193.0 89:1957.0 90:207.0 91:31.0 97:220.0 100:631.0 101:576.0 103:12445.0 104:1077.0 105:670.0 106:250.0 107:404.0 113:148.0 114:124.0 115:128.0 116:132.0 117:1156.0 118:145.0 119:95.0 127:106.0 129:1044.0 130:497.0 131:639.0 133:989.0 134:540.0 135:220.0 138:9.0 143:249.0 145:69.0 146:171.0 147:2009.0 148:618.0 149:639.0 150:47.0 157:73.0 158:20.0 160:651.0 161:188.0 162:7.0 163:84.0 166:25.0 170:1.0 172:35.0 173:15.0 174:65.0 175:67.0 185:50.0 186:25.0 187:4.0 188:77.0 189:1051.0 190:160.0 191:137.0 192:5.0 193:25.0 198:3.0 199:78.0 201:60.0 203:45.0 204:256.0 205:417.0 206:55.0 207:147.0 214:5.0 215:3.0 216:7.0 217:4400.0 218:743.0 219:371.0 220:31.0 224:1.0 231:17.0 233:219.0 234:79.0 235:9.0 236:1.0 238:9.0 239:12.0 240:10.0 241:10.0 244:9.0 245:11.0 248:10.0 253:3.0 256:12.0 262:38.0 266:5.0 275:24.0 277:296.0 278:40.0 279:19.0 287:32.0 294:12.0 303:11.0 307:1269.0 308:307.0 309:154.0 310:17.0 318:2.0 324:8.0 325:22.0 336:20.0 340:1.0 341:11.0 352:12.0 362:15.0 370:7.0 373:17.0 379:15.0 383:20.0 389:5.0 400:8.0 401:2.0 406:6.0 407:4.0 408:5.0 409:2.0 413:19.0 414:5.0 417:3.0 419:7.0 421:2.0 427:2.0 429:16.0 431:8.0 437:1.0 448:21.0 456:1.0 459:6.0 460:3.0 470:8.0 488:1.0 491:1.0 494:2.0 495:16.0 498:3.0	n/a	65550
lysine	662967	156	237589	85:852.0 86:70630.0 87:1598.0 88:21954.0 92:202.0 93:1532.0 94:2528.0 95:540.0 98:5117.0 99:52.0 100:61405.0 102:9398.0 107:10440.0 108:572.0 109:340.0 110:4972.0 112:16370.0 114:10568.0 115:9971.0 116:1290.0 122:216.0 123:359.0 124:1838.0 126:5671.0 128:59010.0 130:6242.0 132:3898.0 136:486.0 138:766.0 139:347.0 140:11135.0 141:613.0 142:5370.0 146:8163.0 152:57.0 153:1175.0 155:54361.0 156:177110.0 158:166.0 166:2737.0 167:545.0 168:1702.0 170:193.0 172:4287.0 174:144500.0 175:18867.0 176:9795.0 182:2538.0 184:1415.0 185:291.0 186:2966.0 188:473.0 197:53.0 198:291.0 199:356.0 200:13499.0 202:4024.0 212:835.0 213:1367.0 214:3146.0 215:241.0 216:1281.0 220:104.0 226:362.0 227:340.0 228:9410.0 230:20912.0 232:48.0 238:1330.0 240:1194.0 241:507.0 247:2595.0 248:1165.0 253:133.0 254:26436.0 255:2009.0 256:989.0 258:903.0 260:164.0 267:92.0 271:411.0 272:1475.0 273:356.0 274:246.0 282:281.0 283:177.0 287:20.0 288:148.0 295:1.0 298:133.0 301:107.0 302:663.0 314:138.0 315:298.0 316:124.0 317:27990.0 318:8406.0 327:214.0 329:2149.0 330:1027.0 335:140.0 340:102.0 341:147.0 348:165.0 349:38.0 357:341.0 359:262.0 360:146.0 361:246.0 362:879.0 363:215.0 366:28.0 368:21.0 369:14.0 372:435.0 373:123.0 375:169.0 385:62.0 386:29.0 387:74.0 388:216.0 390:10.0 391:239.0 392:386.0 393:155.0 394:27.0 397:14.0 398:14.0 399:103.0 400:70.0 401:27.0 414:83.0 417:10.0 418:39.0 428:50.0 429:24.0 430:8.0 431:27.0 433:184.0 434:2164.0 435:1666.0 436:826.0 437:308.0 438:83.0 441:3.0 442:8.0 444:23.0 446:4.0 447:8.0 448:1.0 450:12.0 452:45.0 453:63.0 454:6.0 455:46.0 459:1.0 460:15.0 461:17.0 463:19.0 466:132.0 467:192.0 468:37.0 470:34.0 474:18.0 476:100.0 483:17.0 484:6.0 486:5.0 488:4.0 494:30.0 495:212.0 496:61.0 497:29.0 498:14.0 500:4.0	C00047	5962
linolenic acid	779785	108	199206	85:851.0 86:355.0 87:178.0 88:158.0 89:692.0 90:88.0 91:9256.0 92:1578.0 93:11376.0 94:5164.0 95:9853.0 96:1602.0 97:1334.0 98:556.0 99:544.0 100:74.0 101:247.0 102:56.0 103:266.0 104:189.0 105:3567.0 106:1031.0 107:4837.0 108:5638.0 109:2368.0 110:474.0 111:447.0 112:113.0 113:91.0 114:9.0 115:387.0 116:1056.0 117:5814.0 118:688.0 119:2154.0 120:737.0 121:3223.0 122:1832.0 123:742.0 124:181.0 125:143.0 126:21.0 127:11.0 128:110.0 129:7031.0 130:940.0 131:2745.0 132:800.0 133:1374.0 134:534.0 135:2146.0 136:1177.0 137:353.0 138:85.0 139:89.0 140:5.0 141:62.0 142:22.0 143:646.0 144:107.0 145:2138.0 146:304.0 147:746.0 148:285.0 149:1612.0 150:726.0 151:182.0 152:45.0 153:39.0 154:10.0 155:156.0 156:48.0 157:443.0 158:98.0 159:526.0 160:113.0 161:428.0 162:291.0 163:675.0 164:318.0 165:118.0 166:23.0 167:26.0 168:16.0 169:128.0 170:25.0 171:421.0 172:74.0 173:792.0 174:120.0 175:283.0 176:163.0 177:200.0 178:155.0 179:39.0 180:17.0 181:48.0 182:8.0 183:120.0 184:8.0 185:290.0 186:85.0 187:253.0 188:57.0 189:135.0 190:59.0 191:269.0 192:102.0 193:32.0 195:12.0 196:4.0 197:50.0 198:16.0 199:183.0 200:40.0 201:132.0 202:33.0 203:117.0 204:132.0 205:24.0 206:13.0 207:23.0 208:10.0 209:19.0 210:4.0 211:44.0 212:7.0 213:84.0 214:21.0 215:62.0 216:13.0 217:24.0 218:58.0 219:9.0 221:6.0 222:11.0 223:20.0 224:3.0 225:24.0 226:6.0 227:70.0 228:20.0 229:17.0 230:5.0 231:69.0 232:39.0 233:8.0 235:14.0 237:14.0 238:2.0 239:14.0 240:1.0 241:34.0 242:16.0 243:41.0 244:5.0 246:1.0 247:5.0 249:50.0 250:3.0 251:6.0 253:11.0 254:2.0 259:37.0 260:75.0 261:22.0 262:11.0 263:37.0 264:13.0 265:48.0 266:11.0 267:5.0 268:1.0 269:3.0 274:6.0 276:3.0 277:45.0 278:4.0 279:45.0 280:17.0 281:43.0 282:1.0 286:4.0 289:1.0 290:4.0 291:47.0 293:44.0 294:78.0 295:11.0 296:7.0 297:7.0 299:6.0 300:1.0 304:2.0 305:31.0 306:6.0 307:35.0 308:11.0 309:6.0 310:2.0 311:3.0 315:7.0 316:2.0 317:8.0 318:8.0 319:9.0 320:4.0 321:51.0 322:14.0 326:3.0 331:2.0 333:52.0 334:30.0 335:544.0 336:212.0 337:75.0 338:2.0 339:45.0 340:7.0 341:7.0 343:4.0 345:1.0 347:1.0 350:77.0 351:29.0 354:7.0 355:7.0 358:1.0 359:2.0 361:3.0 362:5.0 367:3.0 375:6.0 377:2.0 385:2.0 391:2.0 392:3.0 396:3.0 401:1.0 406:4.0 407:1.0 408:4.0 412:5.0 417:1.0 426:1.0 429:1.0 430:2.0 431:2.0 435:1.0 437:3.0 445:1.0 448:1.0 456:3.0 459:3.0 462:1.0 471:1.0 478:1.0 480:2.0 481:2.0 482:1.0 489:4.0 490:3.0 495:1.0	C06427	5280934
linoleic acid	777102	337	199240	85:539.0 86:198.0 87:84.0 88:115.0 89:404.0 90:26.0 91:2027.0 92:324.0 93:2910.0 94:2158.0 95:4815.0 96:2863.0 97:1449.0 98:363.0 99:311.0 100:44.0 101:132.0 102:9.0 103:8.0 104:66.0 105:910.0 106:291.0 107:1535.0 108:1155.0 109:1950.0 110:1406.0 111:542.0 112:70.0 113:62.0 114:10.0 115:124.0 116:674.0 117:3883.0 118:441.0 119:654.0 120:263.0 121:1616.0 122:715.0 123:850.0 124:533.0 125:246.0 126:32.0 127:22.0 128:35.0 129:4791.0 130:608.0 131:1319.0 132:433.0 133:352.0 134:127.0 135:1376.0 136:924.0 137:406.0 138:297.0 139:142.0 140:12.0 141:65.0 142:46.0 143:331.0 144:44.0 145:723.0 146:153.0 148:25.0 149:710.0 150:1187.0 151:297.0 152:148.0 153:83.0 154:18.0 155:192.0 156:64.0 157:205.0 158:50.0 159:218.0 160:47.0 161:101.0 162:30.0 163:314.0 164:459.0 165:140.0 166:90.0 167:51.0 168:5.0 169:87.0 170:33.0 171:180.0 172:57.0 173:261.0 174:38.0 175:49.0 177:156.0 178:601.0 179:119.0 180:36.0 181:43.0 182:20.0 183:121.0 184:15.0 185:148.0 186:41.0 187:183.0 188:31.0 189:10.0 191:86.0 192:45.0 193:30.0 194:14.0 195:30.0 196:8.0 197:29.0 198:6.0 199:132.0 200:19.0 201:132.0 202:21.0 203:9.0 205:21.0 206:28.0 207:44.0 208:30.0 209:26.0 210:5.0 211:79.0 212:8.0 213:28.0 214:8.0 215:82.0 216:13.0 218:16.0 219:26.0 220:247.0 221:26.0 223:15.0 224:4.0 225:29.0 226:7.0 227:78.0 228:8.0 229:28.0 230:8.0 232:5.0 233:13.0 234:66.0 235:15.0 236:3.0 237:4.0 238:1.0 239:37.0 240:4.0 241:14.0 242:13.0 243:32.0 244:22.0 245:12.0 246:4.0 248:3.0 249:7.0 252:1.0 253:17.0 254:7.0 255:13.0 257:7.0 258:1.0 259:12.0 261:3.0 262:568.0 263:135.0 264:16.0 267:2.0 268:9.0 269:4.0 270:1.0 271:8.0 272:7.0 274:1.0 275:1.0 276:4.0 278:6.0 281:1.0 282:1.0 284:1.0 285:14.0 286:3.0 289:1.0 290:4.0 294:11.0 295:3.0 297:2.0 298:5.0 299:9.0 301:1.0 302:1.0 304:2.0 306:4.0 308:6.0 309:6.0 311:5.0 312:3.0 315:9.0 316:5.0 318:6.0 320:3.0 321:5.0 323:3.0 324:4.0 326:4.0 330:3.0 336:20.0 337:809.0 338:314.0 339:65.0 340:15.0 342:9.0 343:1.0 345:5.0 346:2.0 347:2.0 351:1.0 352:45.0 353:10.0 354:8.0 355:13.0 356:4.0 359:5.0 361:4.0 362:1.0 363:10.0 367:2.0 370:2.0 371:1.0 372:2.0 373:3.0 374:1.0 375:2.0 376:6.0 378:5.0 379:2.0 382:1.0 383:2.0 384:2.0 385:2.0 386:2.0 389:5.0 390:3.0 391:7.0 392:2.0 393:3.0 395:1.0 396:3.0 397:1.0 399:1.0 400:9.0 403:1.0 404:5.0 406:5.0 408:1.0 410:5.0 412:2.0 413:5.0 415:7.0 420:2.0 426:2.0 427:7.0 428:7.0 429:4.0 434:2.0 438:6.0 439:8.0 441:3.0 442:1.0 445:4.0 446:4.0 449:6.0 450:4.0 451:2.0 459:1.0 461:4.0 462:3.0 464:1.0 465:6.0 467:1.0 468:3.0 469:2.0 470:4.0 475:3.0 476:1.0 478:1.0 480:6.0 482:10.0 483:5.0 486:3.0 494:4.0 496:1.0 499:1.0	C01595	5280450
lignoceric acid	977850	117	199247	85:255.0 86:33.0 87:41.0 88:34.0 89:37.0 90:5.0 91:41.0 93:66.0 94:3.0 95:288.0 96:43.0 97:296.0 98:225.0 99:57.0 100:7.0 101:8.0 102:1.0 103:20.0 105:90.0 106:26.0 107:39.0 108:15.0 109:66.0 110:3.0 111:147.0 112:43.0 113:14.0 115:19.0 116:159.0 117:3640.0 118:341.0 119:146.0 120:13.0 121:33.0 122:9.0 123:19.0 124:11.0 125:37.0 128:13.0 129:1631.0 130:197.0 131:366.0 132:1612.0 133:303.0 134:91.0 135:48.0 137:7.0 139:11.0 140:3.0 141:5.0 142:6.0 143:129.0 144:8.0 145:1146.0 146:137.0 148:37.0 153:6.0 154:13.0 155:6.0 156:31.0 157:24.0 158:4.0 159:79.0 160:14.0 161:8.0 163:12.0 165:9.0 167:8.0 168:10.0 171:71.0 172:6.0 173:14.0 174:4.0 176:2.0 177:16.0 178:16.0 179:1.0 180:4.0 181:7.0 182:6.0 183:2.0 184:7.0 185:125.0 186:11.0 187:72.0 188:24.0 190:4.0 191:27.0 192:3.0 193:55.0 194:17.0 195:2.0 196:6.0 197:2.0 198:2.0 199:17.0 201:199.0 202:36.0 203:9.0 204:21.0 205:15.0 207:67.0 208:56.0 209:13.0 210:9.0 211:4.0 212:2.0 213:10.0 214:3.0 215:31.0 217:3.0 220:4.0 224:4.0 226:4.0 227:31.0 228:12.0 229:6.0 230:1.0 233:9.0 237:7.0 238:5.0 239:3.0 240:4.0 241:21.0 243:28.0 244:4.0 245:8.0 246:5.0 248:5.0 250:1.0 251:6.0 252:3.0 253:13.0 254:4.0 255:6.0 256:2.0 257:33.0 258:7.0 260:5.0 261:1.0 262:4.0 265:1.0 267:58.0 268:19.0 269:15.0 271:5.0 272:4.0 273:4.0 274:1.0 279:5.0 281:16.0 282:31.0 283:6.0 284:8.0 285:12.0 286:2.0 287:6.0 290:3.0 291:3.0 293:3.0 294:6.0 295:5.0 297:4.0 298:3.0 299:4.0 300:4.0 301:6.0 302:1.0 303:1.0 307:12.0 308:5.0 309:2.0 310:3.0 311:3.0 312:5.0 313:11.0 315:5.0 318:10.0 324:2.0 325:5.0 326:6.0 327:1.0 328:9.0 330:1.0 331:1.0 332:8.0 333:1.0 334:5.0 335:8.0 337:6.0 338:1.0 339:3.0 340:1.0 341:14.0 342:2.0 343:2.0 344:4.0 347:3.0 348:1.0 350:4.0 351:10.0 354:12.0 355:9.0 356:13.0 357:13.0 358:1.0 359:1.0 360:2.0 361:6.0 362:4.0 365:1.0 366:12.0 367:5.0 369:8.0 370:7.0 374:5.0 378:4.0 379:2.0 380:3.0 381:4.0 382:11.0 383:1.0 384:12.0 386:1.0 387:5.0 389:5.0 391:4.0 392:4.0 394:3.0 395:3.0 397:21.0 398:3.0 399:15.0 400:4.0 401:11.0 402:2.0 403:2.0 404:3.0 405:2.0 406:4.0 409:4.0 411:1.0 412:6.0 413:2.0 415:5.0 418:2.0 419:1.0 420:2.0 422:5.0 423:6.0 424:22.0 425:241.0 426:201.0 427:55.0 428:16.0 430:15.0 431:1.0 432:2.0 434:3.0 437:6.0 438:5.0 439:9.0 440:68.0 441:56.0 442:25.0 444:4.0 446:2.0 448:3.0 449:3.0 450:3.0 451:1.0 454:4.0 455:1.0 461:6.0 463:2.0 464:2.0 465:2.0 466:1.0 469:5.0 471:2.0 472:2.0 475:7.0 477:6.0 478:2.0 479:7.0 480:1.0 482:1.0 483:3.0 486:2.0 490:11.0 494:6.0 495:5.0 496:5.0 497:3.0 498:2.0 500:4.0	C08320	11197
levoglucosan	569799	204	199201	85:466.0 86:80.0 87:101.0 88:30.0 89:186.0 90:11.0 91:69.0 93:36.0 94:26.0 95:59.0 96:110.0 97:529.0 98:179.0 99:235.0 100:83.0 101:784.0 102:50.0 103:1304.0 104:116.0 105:98.0 107:28.0 108:28.0 109:81.0 110:142.0 111:297.0 112:66.0 113:414.0 114:113.0 115:233.0 116:440.0 117:659.0 118:70.0 119:141.0 120:15.0 121:11.0 122:8.0 123:8.0 124:34.0 125:62.0 127:232.0 128:50.0 129:1083.0 130:160.0 131:437.0 132:68.0 133:880.0 134:112.0 135:91.0 136:10.0 137:22.0 138:21.0 139:31.0 140:41.0 141:60.0 142:165.0 143:451.0 144:40.0 145:48.0 146:24.0 147:1794.0 148:250.0 149:323.0 150:30.0 151:19.0 152:43.0 153:33.0 154:21.0 155:177.0 156:26.0 157:52.0 158:1.0 159:69.0 160:27.0 161:211.0 162:21.0 163:35.0 164:9.0 165:10.0 166:9.0 167:8.0 168:28.0 169:67.0 170:38.0 171:135.0 172:9.0 173:11.0 174:20.0 175:33.0 177:108.0 178:14.0 179:21.0 181:1.0 182:2.0 183:40.0 184:12.0 185:2.0 187:10.0 188:3.0 189:1028.0 190:204.0 191:697.0 192:102.0 193:45.0 194:5.0 195:6.0 196:9.0 198:9.0 199:19.0 200:6.0 201:15.0 202:20.0 203:46.0 204:3586.0 205:632.0 206:251.0 207:17.0 208:8.0 209:2.0 210:10.0 211:11.0 212:9.0 213:4.0 215:35.0 216:7.0 217:2568.0 218:487.0 219:215.0 220:18.0 221:46.0 222:19.0 224:5.0 225:5.0 226:3.0 228:14.0 229:14.0 230:5.0 231:19.0 232:2.0 235:4.0 237:7.0 238:7.0 239:6.0 240:2.0 241:1.0 242:13.0 243:141.0 244:14.0 245:38.0 246:8.0 248:1.0 250:2.0 251:1.0 252:7.0 253:2.0 254:10.0 255:2.0 256:2.0 258:2.0 260:34.0 261:27.0 262:8.0 263:4.0 264:9.0 265:10.0 266:2.0 267:1.0 268:3.0 269:1.0 270:3.0 271:1.0 272:1.0 273:11.0 274:11.0 277:116.0 278:25.0 279:2.0 280:9.0 281:1.0 284:9.0 285:3.0 286:3.0 287:1.0 290:3.0 291:4.0 292:32.0 293:11.0 294:5.0 296:6.0 297:4.0 298:4.0 299:3.0 301:10.0 304:10.0 305:8.0 311:9.0 312:1.0 317:29.0 318:11.0 320:3.0 322:3.0 323:6.0 324:10.0 325:3.0 326:1.0 327:12.0 328:6.0 331:10.0 332:27.0 333:282.0 334:106.0 335:40.0 336:22.0 337:3.0 338:3.0 339:3.0 340:2.0 341:3.0 343:5.0 344:3.0 345:7.0 347:2.0 348:1.0 349:5.0 350:3.0 351:4.0 352:2.0 353:3.0 355:3.0 358:3.0 359:2.0 360:5.0 361:2.0 362:2.0 363:1.0 365:2.0 366:4.0 367:6.0 368:3.0 369:4.0 370:6.0 372:2.0 374:4.0 375:9.0 376:4.0 379:4.0 380:4.0 381:4.0 383:7.0 384:10.0 386:4.0 387:10.0 389:8.0 390:2.0 391:6.0 395:8.0 396:3.0 399:5.0 400:9.0 401:9.0 402:2.0 403:3.0 404:6.0 406:2.0 407:5.0 409:1.0 411:2.0 417:1.0 419:10.0 422:2.0 423:8.0 425:10.0 426:2.0 428:7.0 431:4.0 432:6.0 433:7.0 435:3.0 436:1.0 438:5.0 439:4.0 440:3.0 441:4.0 443:4.0 444:11.0 445:2.0 446:12.0 447:1.0 448:1.0 450:6.0 454:2.0 455:5.0 456:4.0 457:5.0 458:5.0 460:3.0 461:7.0 462:4.0 464:2.0 465:5.0 466:2.0 467:1.0 469:2.0 470:1.0 471:1.0 472:1.0 475:1.0 478:8.0 479:8.0 480:3.0 481:8.0 482:1.0 483:1.0 484:3.0 485:1.0 487:7.0 488:5.0 490:12.0 491:3.0 492:2.0 493:2.0 494:6.0 495:8.0 496:2.0 497:3.0 498:9.0 499:9.0 500:5.0	n/a	2724705
levanbiose	938676	217	200516	85:94.0 86:3.0 87:10.0 88:28.0 89:462.0 90:13.0 91:66.0 93:10.0 95:12.0 96:13.0 97:5.0 99:32.0 100:70.0 101:228.0 102:42.0 103:2291.0 104:183.0 105:122.0 106:1.0 107:2.0 109:13.0 110:2.0 111:11.0 113:51.0 114:269.0 115:62.0 116:76.0 117:433.0 118:9.0 119:37.0 121:8.0 123:3.0 126:5.0 127:18.0 128:11.0 129:755.0 130:136.0 131:125.0 132:7.0 133:595.0 134:41.0 135:39.0 136:3.0 139:1.0 140:15.0 141:8.0 142:33.0 143:158.0 144:2.0 145:22.0 147:1684.0 148:201.0 149:163.0 150:12.0 151:8.0 152:1.0 154:9.0 155:16.0 156:13.0 157:116.0 158:4.0 159:24.0 161:11.0 162:1.0 163:43.0 164:6.0 165:2.0 166:2.0 169:356.0 170:25.0 171:1.0 172:111.0 173:35.0 174:13.0 175:26.0 176:4.0 177:14.0 180:3.0 182:2.0 183:14.0 184:1.0 186:5.0 189:119.0 191:127.0 192:21.0 193:13.0 194:7.0 195:6.0 196:4.0 197:1.0 198:18.0 200:11.0 201:15.0 202:7.0 203:41.0 205:200.0 206:21.0 207:121.0 208:33.0 209:5.0 214:20.0 215:72.0 216:32.0 217:2916.0 218:642.0 219:287.0 220:21.0 221:18.0 223:4.0 226:1.0 227:3.0 229:7.0 230:165.0 231:37.0 232:36.0 233:14.0 235:5.0 239:2.0 241:7.0 243:70.0 244:53.0 245:6.0 247:9.0 248:1.0 250:2.0 251:5.0 253:5.0 254:2.0 255:1.0 256:19.0 257:53.0 258:17.0 260:2.0 261:11.0 262:82.0 263:28.0 264:3.0 265:2.0 267:5.0 268:10.0 270:8.0 271:87.0 272:22.0 273:21.0 274:9.0 275:2.0 276:80.0 277:31.0 278:2.0 281:27.0 282:7.0 284:4.0 285:5.0 286:1.0 288:3.0 295:2.0 301:4.0 308:3.0 314:2.0 315:1.0 317:1.0 318:5.0 320:11.0 322:7.0 325:1.0 326:5.0 327:9.0 330:5.0 331:71.0 332:32.0 333:6.0 334:2.0 335:1.0 336:1.0 337:2.0 340:1.0 342:1.0 344:5.0 345:1.0 346:2.0 347:6.0 353:5.0 355:4.0 356:10.0 357:1.0 359:2.0 360:17.0 361:506.0 362:177.0 363:52.0 364:17.0 368:1.0 369:1.0 370:1.0 377:1.0 383:1.0 386:3.0 390:26.0 391:5.0 393:1.0 402:1.0 406:1.0 415:3.0 418:1.0 434:1.0 435:6.0 437:68.0 438:14.0 439:8.0 440:8.0 447:3.0 448:1.0 450:8.0 451:39.0 452:21.0 453:1.0 454:1.0 461:1.0 466:1.0 469:2.0 472:4.0 473:1.0 474:1.0 475:1.0 478:1.0 480:36.0 481:25.0 482:1.0 483:3.0	C01725	439555
leucine	345709	158	223402	85:2798.0 87:3114.0 88:132.0 89:2056.0 90:679.0 91:2501.0 92:828.0 93:2241.0 94:538.0 95:1133.0 96:894.0 97:453.0 98:1524.0 99:1741.0 100:6744.0 102:30094.0 104:1923.0 105:5003.0 106:1309.0 107:3829.0 108:377.0 109:1351.0 110:848.0 111:12.0 112:410.0 113:159.0 115:11134.0 116:4409.0 119:3696.0 120:891.0 121:3473.0 122:586.0 123:2181.0 124:331.0 125:257.0 126:687.0 127:2463.0 128:3784.0 130:5915.0 131:4466.0 132:2164.0 133:6984.0 134:3281.0 135:8101.0 136:438.0 137:5256.0 138:699.0 139:546.0 140:227.0 141:112.0 142:2498.0 143:675.0 144:245.0 145:252.0 146:563.0 151:1611.0 153:581.0 155:74.0 156:700.0 157:378.0 158:119621.0 159:17127.0 160:5276.0 161:570.0 162:46.0 163:361.0 165:995.0 166:181.0 167:441.0 168:204.0 169:43.0 170:1442.0 171:298.0 179:288.0 180:57.0 181:3244.0 182:253.0 183:1205.0 184:328.0 185:180.0 186:162.0 189:194.0 191:545.0 193:2184.0 194:380.0 195:600.0 196:323.0 197:342.0 198:75.0 202:101.0 211:10385.0 212:457.0 213:105.0 214:53.0 216:143.0 219:91.0 227:225.0 228:35.0 230:24.0 231:175.0 232:4452.0 233:1207.0 234:332.0 235:75.0 241:20.0 242:58.0 243:38.0 244:34.0 245:25.0 246:77.0 247:14.0 248:3.0 250:27.0 251:44.0 252:18.0 255:98.0 259:16.0 260:1003.0 261:128.0 266:29.0 267:315.0 268:58.0 269:172.0 276:7.0 278:4.0 279:43.0 282:92.0 283:7208.0 284:681.0 285:781.0 286:195.0 287:10.0 291:1.0 297:4.0 298:2030.0 299:91806.0 300:23415.0 301:8370.0 302:1061.0 303:310.0 304:41.0 313:411.0 314:7013.0 315:1605.0 316:540.0 317:199.0 319:20.0 320:17.0 324:1.0 327:4.0 328:1.0 329:25.0 331:18.0 332:9.0 333:6.0 334:7.0 339:1.0 341:5.0 347:3.0 351:5.0 353:7.0 354:1.0 355:2.0 356:19.0 357:2.0 358:5.0 359:16.0 361:23.0 363:31.0 364:26.0 366:7.0 367:4.0 369:9.0 378:32.0 379:12.0 382:1.0 383:12.0 384:22.0 385:1.0 386:13.0 392:18.0 395:2.0 400:2.0 401:1.0 402:1.0 404:2.0 405:1.0 406:4.0 408:11.0 409:39.0 411:9.0 412:5.0 416:1.0 417:18.0 419:1.0 420:6.0 421:6.0 423:2.0 428:2.0 431:1.0 432:1.0 433:20.0 435:3.0 436:1.0 437:6.0 438:1.0 441:38.0 444:10.0 446:6.0 448:6.0 449:3.0 450:2.0 451:8.0 452:10.0 453:5.0 463:1.0 464:1.0 466:2.0 467:4.0 470:1.0 477:7.0 478:8.0 479:1.0 481:1.0 483:1.0 484:1.0 485:1.0 487:9.0 488:1.0 489:9.0 492:1.0 493:2.0 494:4.0 496:1.0 500:11.0
lauric acid	548310	117	374008	85:1022.0 86:901.0 87:290.0 88:175.0 89:525.0 90:119.0 91:114.0 93:338.0 94:40.0 95:1500.0 96:81.0 97:736.0 98:813.0 99:234.0 100:766.0 101:608.0 102:158.0 103:148.0 105:926.0 107:170.0 109:402.0 111:508.0 112:651.0 113:188.0 114:160.0 115:324.0 116:3272.0 117:23917.0 118:2449.0 119:861.0 120:18.0 121:59.0 123:155.0 125:23.0 126:77.0 127:23.0 128:108.0 129:10130.0 130:2007.0 131:4817.0 132:6921.0 133:1597.0 134:286.0 135:204.0 139:74.0 140:87.0 141:78.0 142:570.0 143:650.0 144:1203.0 145:3246.0 146:668.0 147:1698.0 148:5.0 149:46.0 156:25.0 157:451.0 158:3342.0 159:836.0 160:1587.0 161:161.0 162:30.0 170:16.0 171:438.0 172:184.0 173:335.0 174:89.0 177:4.0 182:3.0 184:114.0 185:375.0 186:385.0 187:350.0 188:90.0 191:58.0 193:160.0 195:42.0 199:86.0 201:629.0 202:996.0 203:133.0 204:55.0 207:65.0 211:74.0 213:337.0 214:397.0 215:200.0 216:2.0 217:188.0 227:1.0 229:286.0 230:20.0 232:1.0 234:8.0 241:4.0 243:15.0 245:283.0 246:54.0 247:22.0 255:2.0 256:17.0 257:4579.0 258:1058.0 259:212.0 260:1.0 269:7.0 271:19.0 272:132.0 273:74.0 275:196.0 276:126.0 277:7.0 283:78.0 285:84.0 289:9.0 290:2.0 291:12.0 299:233.0 300:17.0 304:322.0 305:28.0 306:16.0 307:13.0 317:7.0 339:2.0 341:17.0 348:4.0 363:45.0 403:2.0 437:6.0 450:72.0 451:925.0 452:328.0 453:169.0 454:21.0 465:4.0 466:20.0 467:12.0	C02679	3893
lathosterol NIST	1095135	255	269290	85:1661.0 86:198.0 87:265.0 88:85.0 89:1625.0 90:195.0 91:25081.0 92:4410.0 93:15518.0 94:4159.0 95:20744.0 96:2605.0 97:3831.0 98:382.0 99:458.0 100:45.0 101:2392.0 102:388.0 103:1972.0 104:1210.0 105:23255.0 106:6154.0 107:18834.0 108:3827.0 109:8361.0 110:1234.0 111:1951.0 112:227.0 113:317.0 114:96.0 115:3331.0 116:1871.0 117:8194.0 118:2417.0 119:13490.0 120:4758.0 121:7890.0 122:2811.0 123:3614.0 124:560.0 125:416.0 127:555.0 128:2468.0 129:7479.0 130:1990.0 131:10920.0 132:2637.0 133:11108.0 134:4498.0 135:6006.0 136:2027.0 137:1356.0 138:573.0 139:218.0 140:98.0 141:1810.0 142:1672.0 143:5691.0 144:3016.0 145:11411.0 146:2710.0 147:8701.0 148:2409.0 149:2278.0 150:327.0 151:839.0 152:1072.0 153:644.0 154:418.0 155:1862.0 156:788.0 157:4643.0 158:1882.0 159:8448.0 160:2572.0 161:5536.0 162:1166.0 163:1075.0 164:204.0 165:1474.0 166:313.0 167:491.0 168:526.0 169:2330.0 170:581.0 171:3482.0 172:1049.0 173:4094.0 174:1270.0 175:1109.0 176:326.0 177:308.0 178:92.0 179:586.0 180:239.0 181:881.0 182:871.0 183:1515.0 184:630.0 185:3115.0 186:1163.0 187:2228.0 188:462.0 189:841.0 190:182.0 191:369.0 192:253.0 193:853.0 194:200.0 195:737.0 196:1764.0 197:1123.0 198:344.0 199:2680.0 200:1140.0 201:2104.0 202:557.0 203:613.0 204:230.0 205:224.0 206:486.0 207:858.0 209:815.0 210:212.0 211:351.0 212:251.0 213:10990.0 214:2663.0 215:1538.0 216:451.0 217:366.0 218:100.0 219:187.0 220:144.0 221:467.0 222:129.0 223:328.0 224:71.0 225:82.0 226:110.0 227:1153.0 228:2148.0 229:5645.0 230:1099.0 231:293.0 232:105.0 233:379.0 234:52.0 235:331.0 236:47.0 237:170.0 238:85.0 239:415.0 240:148.0 241:650.0 242:386.0 243:236.0 244:186.0 245:422.0 246:217.0 247:492.0 248:159.0 249:178.0 250:222.0 251:223.0 252:3.0 253:557.0 254:245.0 255:10935.0 256:2573.0 257:508.0 258:66.0 259:361.0 260:571.0 261:256.0 262:98.0 263:66.0 265:19.0 268:71.0 269:103.0 270:22.0 271:130.0 272:33.0 273:87.0 274:194.0 275:168.0 276:30.0 277:17.0 279:37.0 280:1.0 281:47.0 282:229.0 283:180.0 284:92.0 285:86.0 286:82.0 287:72.0 289:59.0 290:276.0 291:145.0 292:8.0 293:42.0 297:68.0 298:2.0 299:179.0 301:83.0 302:30.0 303:637.0 304:532.0 305:152.0 306:19.0 307:28.0 309:71.0 310:6.0 311:149.0 312:33.0 313:202.0 314:215.0 315:199.0 316:38.0 317:76.0 318:484.0 319:201.0 320:65.0 324:32.0 325:266.0 326:162.0 327:335.0 328:267.0 329:244.0 330:154.0 331:21.0 332:59.0 333:42.0 339:22.0 340:43.0 341:62.0 342:200.0 343:191.0 344:173.0 345:835.0 346:275.0 347:35.0 348:21.0 351:23.0 352:87.0 353:1997.0 354:942.0 355:312.0 356:75.0 357:40.0 358:50.0 359:21.0 360:2.0 361:12.0 365:1.0 366:9.0 367:232.0 368:937.0 369:521.0 370:117.0 371:19.0 372:58.0 374:25.0 375:15.0 384:8.0 385:27.0 386:11.0 387:16.0 400:51.0 401:234.0 402:132.0 403:62.0 404:18.0 414:20.0 416:60.0 417:138.0 423:23.0 427:5.0 430:22.0 431:12.0 441:11.0 442:103.0 443:1224.0 444:1012.0 445:265.0 446:139.0 448:9.0 453:4.0 456:36.0 457:372.0 458:5022.0 459:3755.0 460:1199.0 461:441.0 462:80.0 463:81.0 464:27.0 474:6.0 475:60.0 476:19.0 477:10.0 488:14.0 489:192.0 490:42.0 491:36.0	C01189	65728
lactic acid	215380	191	228677	85:1068.0 86:183.0 89:1393.0 90:432.0 91:326.0 92:736.0 93:602.0 94:101.0 96:44.0 97:26.0 102:3921.0 103:3541.0 104:272.0 105:2212.0 106:1149.0 107:21191.0 108:1940.0 109:1184.0 110:6666.0 111:560.0 112:69.0 114:303.0 115:3026.0 116:220.0 117:75044.0 118:1007.0 119:8844.0 120:768.0 121:626.0 123:27.0 124:33.0 125:21.0 126:995.0 127:3322.0 129:2470.0 130:35089.0 131:481.0 132:2785.0 133:19846.0 134:37530.0 135:3624.0 136:958.0 137:105.0 138:24.0 141:22.0 143:501.0 144:51.0 146:3957.0 147:195325.0 148:34650.0 149:11899.0 150:4424.0 151:1554.0 152:121.0 153:35.0 154:53.0 155:9.0 156:421.0 157:9.0 160:2364.0 162:12.0 166:14.0 169:19.0 170:24.0 171:3.0 173:1.0 175:493.0 176:61.0 180:10.0 183:16.0 184:11361.0 185:446.0 186:363.0 191:13311.0 192:7215.0 193:2055.0 194:388.0 195:10.0 197:1.0 198:5.0 199:1114.0 202:17.0 203:458.0 204:24.0 205:5.0 207:41.0 211:67.0 219:3157.0 220:1358.0 221:848.0 223:1.0 224:2698.0 225:254.0 226:91.0 229:6.0 234:2481.0 235:497.0 236:337.0 237:47.0 238:16.0 239:164.0 240:41.0 241:12.0 242:1.0 243:23.0 248:3.0 249:179.0 250:35.0 251:24.0 265:18.0 266:2.0 267:7.0 276:1.0 292:2.0 293:1.0 295:1.0 296:1.0 300:2.0 304:16.0 312:1.0 316:7.0 318:23.0 322:1.0 329:4.0 337:5.0 356:2.0 359:8.0 362:13.0 376:3.0 377:1.0 390:2.0 415:2.0 419:1.0 420:1.0 442:2.0 445:1.0 446:1.0 460:19.0 468:3.0 474:10.0	C00186	612
lactamide	265523	232	288808	85:851.0 86:1323.0 89:8869.0 90:409.0 91:981.0 92:231.0 93:4.0 94:21.0 95:10.0 98:626.0 99:50.0 100:17626.0 101:2506.0 102:506.0 106:107.0 107:13197.0 108:646.0 109:295.0 110:4332.0 114:1114.0 116:5046.0 117:10157.0 118:1294.0 120:401.0 130:10125.0 131:2420.0 134:6785.0 136:174.0 138:176.0 139:42.0 142:113.0 143:444.0 144:766.0 145:71.0 146:132.0 151:1554.0 152:217.0 153:31.0 154:30.0 158:164.0 165:1.0 167:106.0 168:26.0 169:71.0 170:41.0 171:45.0 172:13.0 175:37.0 178:60.0 179:62.0 181:72.0 183:67.0 184:5735.0 185:141.0 186:386.0 187:39.0 188:411.0 191:500.0 192:35.0 193:90.0 194:10.0 195:30.0 196:22.0 197:19.0 199:741.0 200:289.0 201:130.0 203:31.0 204:149.0 207:115.0 208:31.0 209:3.0 210:15.0 211:2.0 212:14.0 213:9.0 214:3.0 215:4.0 216:72.0 217:30.0 218:43.0 219:5.0 224:13.0 226:2.0 227:805.0 228:106.0 229:7.0 230:14.0 232:3344.0 233:684.0 234:229.0 239:1.0 242:169.0 248:1773.0 249:315.0 250:104.0 251:13.0 252:21.0 253:1.0 258:316.0 260:10.0 263:84.0 265:42.0 269:5.0 270:1.0 285:8.0 357:9.0 358:1.0 364:4.0 369:4.0 419:1.0 421:2.0 429:2.0 432:1.0 435:1.0 472:3.0 499:2.0
kynurenine	769271	218	226885	85:381.0 86:276.0 87:326.0 88:173.0 89:159.0 90:265.0 91:224.0 92:126.0 93:220.0 95:87.0 97:439.0 98:62.0 99:241.0 100:1416.0 101:803.0 102:339.0 103:354.0 104:68.0 105:39.0 107:271.0 108:20.0 110:191.0 111:212.0 112:77.0 113:49.0 114:138.0 115:199.0 116:312.0 117:881.0 118:1487.0 120:250.0 122:3.0 123:12.0 124:5.0 125:16.0 128:5.0 129:774.0 130:1071.0 131:461.0 132:294.0 133:63.0 134:1054.0 135:47.0 140:64.0 141:56.0 142:105.0 143:52.0 144:218.0 145:646.0 146:413.0 147:1731.0 148:396.0 149:475.0 150:537.0 151:112.0 152:37.0 157:188.0 158:82.0 160:106.0 162:111.0 163:73.0 171:99.0 172:160.0 173:46.0 174:1594.0 175:100.0 176:300.0 178:32.0 184:63.0 185:225.0 186:27.0 188:65.0 190:35.0 192:3783.0 193:348.0 194:149.0 201:135.0 202:375.0 203:135.0 204:122.0 208:203.0 209:8.0 213:27.0 215:6.0 216:185.0 217:493.0 218:3132.0 219:903.0 220:175.0 229:48.0 230:3.0 231:10.0 232:103.0 233:64.0 234:2.0 235:25.0 236:17.0 239:114.0 244:10.0 245:7.0 246:123.0 247:57.0 248:2.0 256:67.0 257:280.0 258:44.0 264:185.0 265:18.0 270:3.0 272:9.0 273:5.0 276:13.0 277:7.0 278:3.0 280:13.0 285:12.0 289:22.0 290:44.0 291:182.0 292:31.0 299:143.0 300:45.0 301:10.0 303:15.0 304:50.0 305:107.0 306:42.0 307:1389.0 308:570.0 309:165.0 310:19.0 312:63.0 313:31.0 318:9.0 319:150.0 320:42.0 321:26.0 329:5.0 334:149.0 335:85.0 336:3.0 340:13.0 347:12.0 384:3.0 392:20.0 395:5.0 399:6.0 412:11.0 413:1.0 417:2.0 423:14.0 424:341.0 425:169.0 426:85.0 437:12.0 440:3.0 441:4.0 443:28.0 448:2.0 449:8.0 453:8.0 464:15.0 467:8.0 484:1.0 486:12.0 490:6.0	C00328	161166
isothreonic acid	489846	292	200467	85:155.0 86:70.0 89:322.0 90:41.0 91:85.0 92:73.0 93:234.0 96:28.0 98:28.0 99:31.0 101:76.0 102:1447.0 103:1824.0 104:203.0 105:115.0 106:38.0 108:13.0 110:10.0 112:44.0 113:75.0 114:25.0 116:110.0 117:2303.0 118:235.0 119:183.0 120:24.0 126:17.0 127:15.0 128:10.0 129:277.0 130:1049.0 131:693.0 132:124.0 133:1049.0 134:148.0 135:93.0 140:32.0 141:15.0 142:3.0 143:122.0 144:19.0 145:53.0 146:61.0 147:6589.0 148:987.0 149:550.0 150:64.0 151:21.0 152:18.0 155:11.0 157:53.0 158:38.0 159:12.0 160:15.0 161:16.0 162:12.0 163:41.0 164:11.0 165:26.0 170:5.0 173:12.0 175:42.0 176:12.0 177:215.0 178:42.0 179:15.0 180:5.0 181:1.0 186:25.0 189:241.0 190:59.0 191:159.0 192:53.0 193:50.0 194:17.0 196:2.0 198:9.0 199:4.0 200:54.0 201:18.0 203:68.0 204:150.0 205:969.0 206:205.0 207:595.0 208:121.0 209:94.0 210:17.0 212:2.0 213:3.0 217:687.0 218:150.0 219:92.0 220:917.0 221:1657.0 222:442.0 223:243.0 224:53.0 225:11.0 226:1.0 231:10.0 233:6.0 235:9.0 236:20.0 238:10.0 239:8.0 241:1.0 242:1.0 245:86.0 246:7.0 247:7.0 248:26.0 249:24.0 250:18.0 251:19.0 252:19.0 253:3.0 254:1.0 255:3.0 256:2.0 257:1.0 260:6.0 261:1.0 262:4.0 263:15.0 264:4.0 265:27.0 266:11.0 267:126.0 268:28.0 269:15.0 270:5.0 271:4.0 272:6.0 274:2.0 275:5.0 276:27.0 277:28.0 278:17.0 279:24.0 281:116.0 282:30.0 283:9.0 284:5.0 285:9.0 286:3.0 287:11.0 288:9.0 289:8.0 290:16.0 291:157.0 292:1226.0 293:388.0 294:178.0 295:264.0 296:80.0 297:28.0 298:3.0 299:2.0 300:4.0 301:2.0 303:9.0 305:13.0 307:10.0 308:1.0 309:5.0 310:6.0 311:21.0 312:9.0 315:4.0 316:7.0 317:3.0 318:9.0 319:96.0 320:25.0 321:29.0 322:8.0 323:19.0 324:16.0 325:116.0 326:42.0 327:25.0 328:19.0 329:3.0 330:8.0 331:9.0 332:3.0 333:6.0 334:1.0 335:4.0 336:1.0 337:10.0 338:8.0 339:14.0 340:16.0 341:194.0 342:46.0 343:38.0 344:14.0 345:6.0 346:3.0 347:3.0 349:6.0 351:5.0 352:8.0 353:8.0 354:11.0 355:100.0 356:39.0 357:21.0 358:19.0 359:3.0 360:6.0 361:12.0 362:7.0 363:7.0 364:5.0 365:4.0 366:2.0 367:14.0 368:9.0 369:12.0 370:6.0 371:7.0 372:8.0 373:9.0 374:4.0 375:4.0 376:4.0 377:8.0 378:12.0 379:29.0 380:9.0 381:16.0 382:12.0 383:5.0 384:7.0 386:3.0 387:5.0 388:3.0 389:2.0 390:5.0 391:2.0 392:2.0 393:9.0 394:13.0 395:6.0 398:6.0 399:2.0 400:9.0 401:7.0 402:5.0 404:4.0 405:13.0 406:7.0 407:5.0 408:10.0 409:39.0 410:26.0 411:7.0 412:4.0 413:1.0 414:10.0 415:7.0 416:10.0 417:4.0 418:6.0 419:6.0 420:8.0 421:4.0 422:5.0 423:7.0 424:2.0 425:6.0 426:11.0 427:3.0 428:5.0 429:18.0 430:12.0 431:4.0 432:1.0 433:2.0 434:11.0 435:1.0 436:14.0 437:5.0 438:8.0 439:6.0 440:4.0 441:5.0 442:13.0 443:4.0 444:7.0 446:14.0 447:12.0 448:6.0 449:6.0 450:2.0 451:12.0 452:3.0 453:4.0 454:10.0 455:8.0 456:7.0 457:2.0 458:7.0 459:12.0 460:5.0 461:4.0 462:6.0 463:6.0 464:12.0 465:14.0 466:6.0 467:8.0 468:6.0 469:6.0 470:5.0 471:14.0 473:10.0 474:1.0 475:10.0 476:14.0 477:2.0 479:2.0 481:18.0 483:11.0 484:8.0 486:11.0 490:11.0 491:4.0 492:1.0 493:6.0 494:7.0 496:5.0 497:1.0 498:8.0 499:4.0 500:1.0	n/a	151152
isolinoleic acid NIST	794629	95	269289	85:4353.0 86:2726.0 87:970.0 88:802.0 89:2639.0 90:417.0 91:17689.0 92:4288.0 93:23399.0 94:17608.0 95:32507.0 96:20282.0 97:9386.0 98:2851.0 99:2570.0 100:540.0 101:1236.0 102:336.0 103:557.0 104:775.0 105:6316.0 106:2886.0 107:12052.0 108:10225.0 109:13970.0 110:9832.0 111:3926.0 112:821.0 113:642.0 114:111.0 115:914.0 116:4853.0 117:26378.0 118:3246.0 119:4578.0 120:2387.0 121:12923.0 122:6319.0 123:6417.0 124:4848.0 125:2078.0 126:361.0 127:171.0 128:349.0 129:34801.0 130:4201.0 131:9318.0 132:2831.0 133:2764.0 134:1366.0 135:11255.0 136:8355.0 137:3457.0 138:2863.0 139:1279.0 140:533.0 141:840.0 142:40.0 143:2992.0 145:6186.0 146:1004.0 148:427.0 149:6837.0 150:9808.0 151:2495.0 152:1607.0 153:711.0 154:347.0 155:1631.0 156:7973.0 157:3012.0 158:1044.0 159:2075.0 160:312.0 161:728.0 162:327.0 163:2994.0 164:4198.0 165:1103.0 166:1022.0 167:682.0 168:391.0 169:971.0 170:404.0 171:1473.0 172:621.0 173:2574.0 174:5074.0 175:1180.0 176:848.0 177:1588.0 178:5963.0 179:1588.0 180:323.0 181:504.0 182:301.0 183:1044.0 184:197.0 185:1261.0 186:241.0 187:1659.0 188:374.0 189:208.0 191:821.0 192:884.0 193:217.0 194:60.0 195:309.0 196:110.0 197:359.0 198:268.0 199:1225.0 200:178.0 201:1025.0 202:166.0 203:57.0 204:105.0 205:272.0 206:432.0 207:242.0 208:50.0 209:144.0 210:38.0 211:458.0 212:80.0 213:394.0 214:105.0 215:488.0 216:222.0 217:121.0 218:221.0 219:199.0 220:2403.0 221:535.0 222:23.0 223:133.0 224:81.0 225:444.0 226:102.0 227:135.0 228:106.0 229:266.0 230:162.0 231:64.0 233:197.0 234:686.0 235:159.0 237:106.0 239:266.0 240:109.0 241:146.0 243:289.0 244:160.0 245:79.0 249:4.0 252:5.0 253:204.0 254:122.0 255:70.0 257:142.0 258:148.0 261:95.0 262:4042.0 263:882.0 264:61.0 265:38.0 266:52.0 267:73.0 270:17.0 271:24.0 272:29.0 273:11.0 274:1.0 276:28.0 278:16.0 279:6.0 281:54.0 285:18.0 287:49.0 288:104.0 291:10.0 292:24.0 293:42.0 294:16.0 295:28.0 296:1.0 298:12.0 299:496.0 301:135.0 303:36.0 304:16.0 308:2.0 309:18.0 314:101.0 316:18.0 320:3.0 321:23.0 329:33.0 331:26.0 335:105.0 336:153.0 337:6273.0 338:2068.0 339:415.0 340:75.0 341:86.0 342:22.0 350:2.0 352:1477.0 353:510.0 354:159.0 355:291.0 356:48.0 357:30.0 359:34.0 369:3.0 372:12.0 373:29.0 374:18.0 375:2.0 377:37.0 388:36.0 389:6.0 392:12.0 393:37.0 394:14.0 404:18.0 406:49.0 407:59.0 408:19.0 409:6.0 417:19.0 427:6.0 429:2.0 440:5.0 477:197.0 478:137.0 479:56.0 480:5.0	n/a	3931
isoleucine	359776	158	228305	85:15869.0 86:35822.0 87:8500.0 88:6128.0 89:49591.0 90:13068.0 91:6257.0 92:1264.0 93:1089.0 94:1901.0 95:1543.0 96:5634.0 97:4469.0 98:11909.0 99:9571.0 100:201495.0 101:25377.0 102:34465.0 103:68199.0 104:8368.0 105:9816.0 106:1475.0 107:8498.0 108:10538.0 109:2056.0 110:21739.0 111:3499.0 112:6816.0 113:7202.0 114:24139.0 115:13070.0 116:11873.0 117:28355.0 118:12711.0 119:9428.0 120:1945.0 121:760.0 122:11.0 123:760.0 124:679.0 125:1012.0 126:5281.0 127:5438.0 128:20437.0 129:15974.0 130:28540.0 131:37383.0 132:24581.0 133:51017.0 134:15001.0 135:2959.0 136:1763.0 137:108.0 138:139.0 139:465.0 140:1531.0 141:1904.0 142:22590.0 143:12049.0 144:6678.0 145:7008.0 146:10308.0 147:309807.0 148:42455.0 149:23030.0 150:3295.0 151:614.0 152:587.0 153:205.0 154:5654.0 155:3500.0 156:11736.0 157:6353.0 158:527011.0 160:17505.0 161:2148.0 162:926.0 163:53164.0 164:9698.0 165:5237.0 166:1375.0 167:389.0 168:1056.0 169:885.0 170:9861.0 171:4801.0 172:2925.0 173:3057.0 174:3246.0 175:1603.0 176:662.0 177:1117.0 178:478.0 179:609.0 180:8243.0 181:1286.0 182:4646.0 183:940.0 184:3659.0 185:576.0 186:1723.0 187:1108.0 188:1229.0 189:785.0 190:2148.0 191:313181.0 192:58874.0 193:27547.0 194:3681.0 195:1069.0 196:1085.0 197:2541.0 198:1732.0 199:484.0 200:2175.0 201:739.0 202:961.0 203:6868.0 204:1830.0 205:934.0 206:369.0 207:3749.0 208:782.0 209:989.0 210:362.0 212:90.0 213:89.0 214:835.0 215:881.0 216:1682.0 217:706.0 218:57409.0 219:12713.0 220:6552.0 221:771.0 222:77.0 224:209.0 227:141.0 228:6623.0 229:1375.0 230:2958.0 231:1525.0 232:22733.0 233:7885.0 234:1891.0 235:381.0 236:283.0 237:2989.0 238:581.0 239:131.0 241:463.0 242:230.0 243:144.0 244:14920.0 245:6569.0 246:2833.0 247:660.0 249:911.0 250:227.0 251:451.0 252:174.0 253:194.0 254:320.0 256:5.0 257:1.0 258:49.0 259:3.0 260:4209.0 261:717.0 262:213.0 263:35.0 264:12.0 265:670.0 266:254.0 267:891.0 268:209.0 269:214.0 270:140.0 272:2190.0 273:659.0 274:306.0 275:223.0 276:218.0 277:30.0 279:13.0 280:32.0 281:4875.0 282:1862.0 283:519.0 284:93.0 287:1295.0 288:452.0 289:148.0 290:219.0 291:227.0 297:594.0 298:319.0 299:96.0 303:3.0 306:1452.0 307:1183.0 308:44.0 313:3.0 323:49.0 325:6.0 327:296.0 328:23.0 343:9.0 344:1.0 346:15.0 347:11.0 368:48.0 381:116.0 384:19.0 385:564.0 386:181.0 387:157.0 388:64.0 389:20.0 397:2.0 402:16.0 414:1.0 429:3.0 430:4.0 431:2.0 441:2.0 443:3.0 461:1.0 474:5.0 478:3.0 479:2.0 487:40.0	C00407	6306
isocitric acid	617706	245	790774	86:393.0 88:612.0 99:3158.0 100:857.0 107:53.0 111:1299.0 113:988.0 114:847.0 115:2580.0 116:2280.0 117:2813.0 119:399.0 120:235.0 128:81.0 129:7093.0 130:721.0 131:4544.0 132:748.0 133:9227.0 134:1464.0 135:861.0 140:386.0 143:4667.0 144:1623.0 147:37683.0 148:11954.0 149:11550.0 150:2538.0 151:832.0 152:153.0 155:115.0 156:100.0 157:1562.0 158:368.0 160:60.0 161:204.0 166:56.0 170:270.0 173:317.0 177:268.0 178:240.0 184:1436.0 185:1158.0 186:205.0 191:1652.0 192:276.0 200:219.0 203:394.0 204:694.0 207:499.0 208:117.0 209:265.0 211:4676.0 212:1695.0 213:753.0 214:364.0 218:528.0 219:208.0 222:620.0 223:617.0 224:157.0 228:58.0 231:1563.0 241:153.0 245:5051.0 246:1404.0 247:269.0 254:69.0 255:93.0 257:2267.0 258:658.0 259:352.0 260:360.0 272:210.0 274:6541.0 275:2894.0 276:736.0 277:286.0 287:520.0 288:149.0 300:96.0 306:239.0 309:25.0 319:1386.0 320:595.0 321:317.0 323:163.0 335:160.0 349:512.0 350:89.0 353:30.0 365:186.0 366:57.0 374:326.0 376:978.0 378:300.0 379:41.0 390:66.0 405:60.0 407:22.0 422:96.0 447:26.0 468:150.0 469:118.0 474:18.0 480:26.0 491:38.0 495:33.0
inulobiose	930708	204	202729	85:237.0 86:20.0 87:272.0 88:85.0 89:393.0 90:32.0 95:252.0 97:84.0 98:3.0 99:228.0 100:11.0 101:1940.0 102:349.0 103:4140.0 104:440.0 105:154.0 109:112.0 110:2.0 111:110.0 113:329.0 114:20.0 115:439.0 116:1067.0 117:15381.0 118:1758.0 119:807.0 120:37.0 121:2.0 122:7.0 125:19.0 126:1.0 127:28.0 128:21.0 129:5573.0 130:715.0 131:2085.0 132:305.0 133:1661.0 134:218.0 135:169.0 136:1.0 138:1.0 139:25.0 140:10.0 141:106.0 142:70.0 143:2720.0 144:233.0 145:266.0 146:34.0 147:7992.0 148:1256.0 149:1102.0 150:80.0 151:108.0 152:5.0 153:62.0 154:4.0 155:319.0 156:32.0 157:531.0 158:36.0 159:82.0 161:383.0 162:43.0 163:221.0 164:19.0 165:11.0 167:145.0 168:13.0 169:1694.0 170:173.0 171:122.0 172:2.0 173:69.0 174:6.0 175:90.0 176:5.0 177:62.0 178:3.0 180:4.0 181:7.0 182:2.0 183:43.0 185:99.0 186:11.0 187:18.0 189:1177.0 190:190.0 191:1662.0 192:288.0 193:180.0 194:3.0 195:1.0 197:5.0 198:1.0 199:27.0 200:9.0 201:25.0 202:3.0 203:369.0 204:16488.0 205:3735.0 206:1607.0 207:353.0 208:68.0 209:27.0 210:7.0 213:7.0 215:63.0 216:13.0 217:4159.0 218:1297.0 219:1696.0 220:252.0 221:409.0 222:50.0 223:40.0 225:4.0 227:3.0 229:111.0 230:90.0 231:720.0 232:136.0 233:91.0 234:22.0 235:10.0 237:2.0 240:1.0 241:28.0 242:22.0 243:539.0 244:94.0 245:111.0 246:27.0 247:40.0 248:6.0 249:7.0 253:2.0 256:1.0 257:706.0 258:128.0 259:3.0 260:1.0 261:2.0 262:4.0 265:1.0 266:2.0 270:6.0 271:415.0 272:81.0 273:40.0 275:33.0 276:16.0 277:130.0 278:41.0 279:22.0 280:4.0 282:2.0 285:2.0 286:3.0 287:10.0 288:4.0 289:17.0 290:16.0 291:140.0 292:30.0 293:25.0 294:4.0 298:3.0 303:6.0 304:10.0 305:177.0 306:41.0 307:59.0 308:16.0 309:12.0 310:2.0 311:3.0 317:7.0 318:7.0 319:142.0 320:38.0 321:50.0 322:22.0 323:1.0 324:1.0 331:103.0 332:45.0 333:32.0 334:14.0 335:2.0 339:7.0 340:1.0 341:2.0 343:1.0 345:6.0 346:1.0 347:66.0 348:20.0 349:3.0 352:1.0 353:1.0 355:2.0 356:4.0 359:22.0 360:86.0 361:2368.0 362:833.0 363:273.0 364:42.0 365:2.0 366:1.0 367:4.0 368:1.0 370:7.0 371:2.0 372:2.0 378:2.0 380:6.0 381:5.0 382:2.0 383:4.0 385:4.0 386:2.0 390:1.0 395:2.0 396:1.0 397:4.0 398:4.0 399:4.0 401:7.0 403:2.0 405:1.0 407:5.0 410:2.0 412:1.0 414:1.0 417:1.0 418:1.0 419:2.0 424:3.0 426:1.0 428:1.0 430:1.0 432:1.0 434:4.0 435:3.0 436:16.0 437:113.0 438:68.0 439:33.0 440:12.0 443:1.0 444:3.0 448:1.0 449:6.0 451:15.0 452:5.0 453:3.0 456:12.0 457:53.0 458:34.0 459:10.0 460:3.0 461:5.0 467:4.0 468:5.0 469:1.0 474:3.0 476:1.0 479:3.0 482:1.0 484:1.0 486:1.0 491:1.0 492:3.0 493:18.0 494:5.0 496:1.0 500:1.0	C01711	439552
inositol myo-	733355	305	485397	85:435.0 87:1185.0 88:211.0 89:326.0 90:28.0 91:55.0 94:8.0 95:114.0 96:33.0 97:42.0 98:96.0 99:550.0 101:1092.0 102:455.0 103:5837.0 104:643.0 105:2796.0 106:175.0 107:216.0 108:55.0 109:182.0 110:91.0 111:373.0 112:117.0 113:442.0 114:21.0 115:527.0 116:699.0 117:943.0 118:115.0 119:330.0 121:46.0 125:71.0 126:129.0 127:352.0 128:86.0 129:7212.0 130:825.0 131:2444.0 132:596.0 133:5939.0 134:957.0 135:506.0 137:25.0 141:185.0 142:104.0 143:2065.0 144:234.0 145:181.0 146:70.0 147:24816.0 148:4128.0 149:2501.0 150:312.0 151:146.0 153:104.0 154:159.0 155:155.0 156:194.0 157:692.0 158:136.0 159:86.0 161:351.0 162:39.0 163:182.0 164:24.0 165:71.0 166:26.0 167:3.0 169:1.0 170:37.0 171:101.0 172:69.0 173:207.0 174:67.0 175:485.0 176:83.0 177:542.0 178:101.0 179:66.0 180:19.0 181:33.0 182:45.0 183:23.0 186:31.0 189:1164.0 190:894.0 191:7959.0 192:1464.0 193:799.0 194:129.0 195:46.0 196:57.0 201:87.0 202:316.0 203:438.0 204:3921.0 205:1322.0 206:389.0 207:597.0 208:76.0 209:32.0 210:15.0 213:2.0 215:147.0 216:135.0 217:12858.0 218:2853.0 219:1247.0 220:252.0 221:1724.0 222:346.0 223:227.0 225:4.0 227:65.0 228:15.0 229:123.0 230:405.0 231:243.0 232:55.0 233:57.0 234:29.0 235:59.0 236:57.0 237:46.0 239:40.0 242:16.0 243:410.0 244:74.0 245:122.0 246:397.0 247:116.0 248:21.0 249:12.0 255:86.0 256:48.0 257:48.0 258:2.0 259:5.0 260:3.0 261:113.0 262:44.0 263:9.0 265:2069.0 266:559.0 267:263.0 268:54.0 269:39.0 271:35.0 272:16.0 273:3.0 274:50.0 275:22.0 277:33.0 278:34.0 279:41.0 283:4.0 285:30.0 287:11.0 289:25.0 291:1207.0 292:293.0 293:312.0 294:76.0 295:14.0 299:15.0 302:9.0 303:36.0 304:333.0 305:7334.0 306:2451.0 307:1258.0 308:279.0 309:49.0 310:53.0 311:22.0 316:41.0 317:186.0 318:3858.0 319:1962.0 320:823.0 321:238.0 322:38.0 327:6.0 329:25.0 331:1.0 332:6.0 336:40.0 337:5.0 338:16.0 339:18.0 341:3.0 342:16.0 343:149.0 344:75.0 345:38.0 347:5.0 348:6.0 349:7.0 350:5.0 356:4.0 357:6.0 358:7.0 359:11.0 361:6.0 362:1.0 363:2.0 366:6.0 367:412.0 368:158.0 369:136.0 370:41.0 371:24.0 374:5.0 383:88.0 384:128.0 386:15.0 389:4.0 391:9.0 392:55.0 393:242.0 394:94.0 395:8.0 396:2.0 404:6.0 406:46.0 407:1.0 408:2.0 409:1.0 410:12.0 414:3.0 415:6.0 417:3.0 418:5.0 419:93.0 420:13.0 421:8.0 422:1.0 423:5.0 430:5.0 431:73.0 432:484.0 433:552.0 434:228.0 435:85.0 436:2.0 437:8.0 438:11.0 446:4.0 449:1.0 462:8.0 463:3.0 465:1.0 466:2.0 467:1.0 481:4.0 492:2.0 493:5.0 494:43.0
inosine 5'-monophosphate	1016825	315	317060	85:2211.0 86:452.0 87:591.0 89:1024.0 92:91.0 94:416.0 95:850.0 96:161.0 97:1526.0 98:620.0 99:1734.0 100:1038.0 101:2655.0 102:581.0 103:1774.0 104:321.0 105:616.0 106:261.0 108:70.0 109:273.0 110:1135.0 111:1589.0 112:438.0 113:2139.0 114:547.0 115:2760.0 116:1585.0 117:918.0 118:308.0 119:707.0 120:221.0 121:297.0 122:123.0 123:524.0 124:232.0 125:1193.0 127:1077.0 128:199.0 129:7170.0 130:1211.0 131:1928.0 132:178.0 133:7749.0 134:1467.0 135:2256.0 136:322.0 137:928.0 138:957.0 139:554.0 140:2714.0 141:1814.0 142:1567.0 143:2720.0 144:507.0 145:399.0 147:14300.0 148:2244.0 149:2302.0 150:438.0 151:990.0 152:271.0 153:1187.0 154:308.0 155:489.0 156:205.0 157:533.0 158:365.0 159:80.0 160:190.0 161:43.0 163:150.0 164:184.0 165:504.0 166:1441.0 167:856.0 168:535.0 169:33573.0 170:4995.0 171:3871.0 172:512.0 173:273.0 174:98.0 175:196.0 177:631.0 178:197.0 179:552.0 180:349.0 181:1560.0 182:249.0 183:644.0 184:668.0 185:377.0 186:454.0 187:112.0 188:133.0 189:340.0 190:30.0 191:908.0 192:390.0 193:10722.0 194:1809.0 195:1387.0 196:297.0 197:594.0 198:26.0 199:133.0 200:63.0 201:82.0 202:24.0 203:103.0 204:459.0 205:447.0 206:591.0 207:3319.0 208:1193.0 209:4724.0 210:934.0 211:8113.0 212:1233.0 213:714.0 214:197.0 215:1987.0 216:389.0 217:2140.0 218:471.0 219:247.0 220:93.0 222:60.0 223:369.0 224:49.0 225:1981.0 226:394.0 227:2043.0 228:339.0 229:483.0 230:10075.0 231:2312.0 232:1003.0 233:270.0 234:186.0 235:294.0 236:139.0 237:1151.0 238:283.0 239:108.0 240:78.0 241:196.0 242:83.0 243:6051.0 244:1334.0 245:926.0 246:225.0 247:174.0 248:115.0 249:222.0 250:47.0 251:126.0 252:140.0 253:486.0 254:141.0 255:170.0 256:32.0 257:493.0 258:6352.0 259:2149.0 260:730.0 261:252.0 262:113.0 263:115.0 264:69.0 265:1258.0 266:307.0 267:512.0 268:187.0 269:214.0 270:13.0 271:71.0 273:16.0 274:7.0 275:32.0 276:6.0 277:17.0 278:83.0 279:658.0 280:510.0 281:3646.0 282:1007.0 283:1002.0 284:300.0 285:663.0 286:153.0 287:349.0 288:20.0 289:74.0 291:73.0 292:61.0 293:158.0 294:83.0 295:161.0 296:91.0 297:165.0 298:328.0 299:10818.0 300:2962.0 301:1633.0 302:276.0 303:141.0 304:75.0 305:87.0 306:131.0 307:1393.0 308:390.0 309:270.0 310:211.0 311:125.0 312:85.0 313:285.0 314:1011.0 315:18512.0 316:4906.0 317:2782.0 318:636.0 319:211.0 320:45.0 321:158.0 322:318.0 323:684.0 324:221.0 325:207.0 326:39.0 327:292.0 328:207.0 329:83.0 330:13.0 331:15.0 333:37.0 334:6.0 335:292.0 336:139.0 337:63.0 338:554.0 339:390.0 340:150.0 341:219.0 342:48.0 343:174.0 344:3.0 345:43.0 346:2.0 347:34.0 348:74.0 349:80.0 350:22.0 351:8.0 352:34.0 353:29.0 355:33.0 356:20.0 357:115.0 359:59.0 361:51.0 362:23.0 363:111.0 364:34.0 365:19.0 367:11.0 368:15.0 369:289.0 370:192.0 371:408.0 372:112.0 373:202.0 374:46.0 375:244.0 376:252.0 377:1186.0 378:387.0 379:408.0 380:162.0 381:112.0 382:1353.0 383:593.0 384:262.0 385:159.0 386:68.0 387:653.0 388:297.0 389:141.0 390:62.0 391:6.0 392:3.0 393:93.0 394:71.0 395:129.0 396:20.0 399:13.0 403:50.0 404:24.0 405:20.0 407:13.0 410:160.0 411:218.0 412:51.0 413:80.0 416:136.0 418:26.0 419:18.0 424:77.0 425:44.0 426:24.0 427:27.0 430:42.0 431:10.0 432:39.0 433:7.0 434:8.0 435:27.0 437:24.0 438:19.0 440:4.0 445:3.0 449:13.0 451:103.0 453:87.0 454:45.0 455:1.0 458:26.0 461:53.0 462:44.0 463:4.0 464:9.0 466:52.0 467:168.0 468:63.0 469:14.0 475:24.0 476:53.0 477:22.0 484:3.0 485:11.0 487:22.0 488:3.0 489:27.0 490:38.0 491:21.0 500:103.0
inosine	897806	230	199606	85:426.0 86:163.0 87:187.0 88:66.0 89:515.0 90:30.0 91:387.0 92:60.0 93:224.0 94:76.0 95:145.0 96:52.0 97:260.0 98:95.0 99:329.0 100:185.0 101:792.0 102:143.0 103:4633.0 104:459.0 105:402.0 106:119.0 107:85.0 108:106.0 109:45.0 110:311.0 111:379.0 112:73.0 113:316.0 114:66.0 115:752.0 116:407.0 117:1128.0 118:144.0 119:328.0 120:63.0 121:27.0 122:14.0 123:54.0 124:86.0 125:84.0 126:56.0 127:160.0 128:53.0 129:1483.0 130:203.0 131:813.0 132:166.0 133:1354.0 134:186.0 135:114.0 136:18.0 137:32.0 138:227.0 139:85.0 140:71.0 141:131.0 142:141.0 143:652.0 144:111.0 145:285.0 146:97.0 147:3495.0 148:570.0 149:502.0 150:99.0 151:51.0 152:53.0 153:127.0 154:24.0 155:67.0 156:61.0 157:223.0 158:82.0 159:90.0 160:13.0 161:24.0 162:51.0 163:92.0 164:59.0 165:87.0 166:295.0 167:69.0 168:46.0 169:680.0 170:124.0 171:129.0 172:39.0 173:54.0 174:18.0 175:47.0 176:13.0 177:123.0 178:44.0 179:47.0 180:65.0 181:49.0 182:8.0 183:22.0 184:21.0 185:12.0 186:10.0 187:18.0 188:7.0 189:292.0 190:52.0 191:196.0 192:104.0 193:2293.0 194:296.0 195:86.0 196:11.0 197:3.0 198:14.0 199:13.0 200:4.0 201:26.0 203:35.0 204:80.0 205:86.0 206:88.0 207:522.0 208:208.0 209:857.0 210:122.0 211:31.0 212:12.0 213:4.0 214:2.0 215:154.0 216:40.0 217:4562.0 218:889.0 219:446.0 220:72.0 221:78.0 222:36.0 223:28.0 224:11.0 225:14.0 226:3.0 227:1.0 229:74.0 230:3231.0 231:761.0 232:280.0 233:76.0 234:32.0 235:76.0 236:27.0 237:1302.0 238:207.0 239:51.0 240:4.0 241:8.0 242:8.0 243:966.0 244:235.0 245:2372.0 246:463.0 247:226.0 248:76.0 249:30.0 250:10.0 251:16.0 252:9.0 253:4.0 255:4.0 256:3.0 257:75.0 258:207.0 259:1220.0 260:263.0 261:116.0 262:26.0 263:21.0 264:9.0 265:234.0 266:58.0 267:49.0 268:18.0 269:2.0 270:2.0 272:2.0 273:4.0 274:14.0 275:14.0 276:3.0 277:4.0 278:15.0 279:84.0 280:344.0 281:1391.0 282:329.0 283:115.0 284:15.0 285:4.0 286:5.0 287:15.0 288:4.0 289:4.0 291:44.0 292:6.0 293:10.0 294:1.0 295:10.0 296:3.0 297:4.0 298:6.0 299:2.0 300:5.0 303:5.0 304:11.0 305:8.0 306:4.0 307:298.0 308:76.0 309:97.0 310:35.0 311:19.0 312:8.0 313:9.0 315:2.0 316:8.0 317:6.0 318:14.0 319:21.0 320:38.0 321:32.0 322:36.0 323:217.0 324:59.0 325:14.0 326:3.0 329:5.0 330:4.0 332:6.0 333:27.0 334:3.0 335:96.0 336:19.0 337:17.0 338:35.0 339:47.0 340:9.0 341:7.0 342:3.0 344:8.0 346:1.0 347:17.0 348:197.0 349:75.0 350:40.0 351:10.0 353:1.0 355:1.0 356:9.0 357:2.0 358:6.0 360:1.0 361:6.0 362:3.0 363:54.0 364:14.0 365:4.0 366:2.0 367:2.0 368:1.0 371:2.0 373:5.0 375:10.0 376:9.0 377:28.0 378:8.0 379:7.0 380:2.0 381:6.0 382:6.0 383:1.0 384:5.0 385:6.0 387:6.0 388:5.0 390:1.0 392:2.0 393:8.0 394:6.0 395:75.0 396:36.0 397:8.0 398:10.0 399:1.0 400:1.0 402:6.0 404:8.0 405:1.0 406:3.0 408:9.0 409:5.0 410:4.0 411:2.0 412:7.0 414:5.0 416:1.0 417:3.0 418:1.0 419:8.0 420:7.0 421:6.0 422:13.0 423:3.0 425:16.0 426:7.0 427:5.0 428:1.0 430:3.0 433:8.0 436:4.0 437:5.0 438:6.0 439:6.0 440:7.0 442:2.0 443:1.0 444:1.0 445:10.0 446:1.0 447:1.0 450:1.0 451:6.0 452:10.0 453:46.0 454:23.0 455:3.0 456:3.0 457:4.0 458:5.0 460:5.0 461:7.0 462:1.0 463:6.0 465:4.0 466:24.0 467:5.0 468:1.0 469:2.0 470:4.0 472:1.0 473:1.0 475:1.0 476:2.0 477:12.0 478:5.0 483:4.0 484:5.0 485:3.0 486:3.0 487:2.0 488:6.0 490:1.0 491:1.0 492:5.0 493:2.0 494:3.0 497:4.0 499:5.0 500:1.0	C00294	6021
indole-3-lactate	764543	202	223518	98:163.0 100:2.0 110:5.0 114:3.0 116:31.0 117:51.0 129:157.0 144:38.0 169:17.0 170:17.0 171:45.0 197:49.0 202:1980.0 203:219.0 204:144.0 217:86.0 228:9.0 231:14.0 235:14.0 241:11.0 253:13.0 267:1.0 274:10.0 276:3.0 282:17.0 286:2.0 307:11.0 310:1.0 318:12.0 319:2.0 327:11.0 331:27.0 335:8.0 343:25.0 347:8.0 355:26.0 357:28.0 361:3.0 366:2.0 371:16.0 372:8.0 373:12.0 379:3.0 381:3.0 384:8.0 390:9.0 391:1.0 399:2.0 400:4.0 401:4.0 406:1.0 408:4.0 409:1.0 419:5.0 421:24.0 428:7.0 440:10.0 449:14.0 460:13.0 461:2.0 462:5.0 466:13.0 470:23.0 471:4.0 476:2.0 478:2.0 480:2.0 489:1.0 491:9.0 499:7.0	C02043	92904
indole-3-acetate	685195	202	223508	95:19.0 98:116.0 100:105.0 126:1.0 129:23.0 130:236.0 136:12.0 142:3.0 144:36.0 145:18.0 149:1206.0 150:18.0 158:7.0 160:108.0 170:47.0 174:5.0 186:224.0 200:57.0 201:3.0 202:3534.0 203:211.0 217:42.0 219:91.0 230:11.0 248:17.0 258:5.0 259:11.0 262:17.0 276:52.0 304:71.0 319:285.0 320:29.0 343:2.0 397:1.0 471:2.0	C00954	802
hypoxanthine	618133	265	410816	85:2809.0 86:10330.0 87:1386.0 88:346.0 90:511.0 93:1139.0 94:653.0 95:1536.0 96:1697.0 97:1031.0 98:2558.0 99:1559.0 100:10121.0 101:163.0 102:1667.0 103:1116.0 106:229.0 107:390.0 110:1100.0 111:2905.0 112:2000.0 114:2425.0 115:1532.0 116:1093.0 117:955.0 119:235.0 120:444.0 121:256.0 123:1127.0 124:961.0 125:1186.0 126:1261.0 128:3211.0 129:99.0 130:2708.0 131:3882.0 132:2262.0 133:2405.0 134:608.0 135:471.0 136:555.0 137:358.0 138:948.0 139:891.0 140:708.0 141:725.0 142:33250.0 143:4562.0 144:2094.0 145:779.0 146:1349.0 147:8490.0 148:1781.0 149:1071.0 150:748.0 151:376.0 152:543.0 153:1156.0 154:184.0 155:595.0 156:532.0 157:69.0 158:2818.0 159:472.0 162:361.0 164:262.0 165:976.0 166:4530.0 167:482.0 168:355.0 169:168.0 170:714.0 171:64.0 172:3989.0 173:1663.0 174:9828.0 175:2575.0 176:307.0 177:1064.0 178:244.0 179:274.0 180:690.0 181:1632.0 182:778.0 184:380.0 185:118.0 186:426.0 187:351.0 188:170.0 190:283.0 191:283.0 192:237.0 193:3021.0 194:616.0 195:235.0 196:40.0 197:898.0 198:315.0 199:64.0 200:2200.0 201:558.0 202:483.0 203:413.0 204:453.0 205:362.0 206:3309.0 207:2948.0 208:1959.0 209:801.0 211:951.0 212:273.0 213:170.0 214:1251.0 215:215.0 216:517.0 217:684.0 218:647.0 220:315.0 222:303.0 223:393.0 224:625.0 225:304.0 226:51.0 227:45.0 233:110.0 235:255.0 236:71.0 237:235.0 238:1430.0 239:904.0 240:141.0 242:263.0 243:133.0 244:147.0 245:173.0 247:70.0 248:66.0 249:82.0 250:46.0 251:193.0 252:253.0 253:89.0 254:99.0 256:113.0 257:183.0 258:767.0 259:816.0 260:211.0 261:339.0 262:189.0 264:315.0 265:18616.0 266:6199.0 267:2947.0 268:819.0 269:154.0 275:264.0 276:107.0 277:82.0 279:1433.0 280:7746.0 281:2206.0 282:743.0 283:101.0 284:85.0 287:204.0 288:126.0 289:259.0 290:100.0 293:65.0 295:89.0 296:126.0 298:107.0 300:84.0 301:117.0 302:109.0 303:243.0 304:31.0 305:97.0 307:215.0 308:145.0 309:78.0 312:64.0 314:38.0 315:203.0 316:56.0 318:173.0 320:30.0 322:57.0 323:125.0 324:134.0 325:161.0 329:70.0 330:232.0 332:121.0 334:50.0 336:75.0 337:147.0 340:81.0 344:31.0 345:63.0 348:38.0 353:61.0 354:120.0 355:48.0 356:93.0 357:141.0 359:182.0 360:169.0 361:75.0 362:88.0 363:148.0 365:67.0 366:125.0 368:107.0 370:87.0 371:100.0 372:71.0 373:62.0 374:119.0 376:63.0 377:84.0 378:151.0 380:113.0 383:75.0 385:79.0 387:103.0 388:68.0 389:92.0 391:106.0 392:81.0 394:89.0 395:53.0 396:122.0 399:214.0 400:59.0 402:107.0 403:82.0 404:163.0 407:79.0 412:54.0 413:106.0 418:58.0 419:115.0 420:544.0 421:133.0 422:249.0 423:82.0 424:175.0 429:76.0 433:117.0 434:120.0 436:66.0 440:86.0 442:62.0 443:76.0 444:101.0 446:115.0 449:72.0 454:103.0 456:69.0 457:93.0 458:159.0 459:65.0 460:94.0 461:140.0 462:54.0 465:96.0 475:112.0 476:75.0 483:92.0 484:75.0 486:97.0 487:60.0 488:112.0 489:84.0 490:72.0 495:53.0	C00262	790
hydroxylamine	250798	146	210191	85:434.0 86:2886.0 87:1028.0 88:651.0 89:187.0 90:33.0 91:68.0 92:30.0 93:12.0 94:3.0 98:11.0 99:121.0 100:1650.0 101:349.0 102:429.0 103:306.0 104:91.0 105:195.0 106:39.0 107:23.0 108:6.0 110:18.0 112:1.0 113:335.0 114:281.0 115:273.0 116:289.0 117:573.0 118:173.0 119:4192.0 120:469.0 121:207.0 122:13.0 123:2.0 126:6.0 128:1.0 129:21.0 130:1772.0 131:926.0 132:611.0 133:5363.0 134:807.0 135:368.0 136:47.0 143:11.0 144:28.0 145:20.0 146:4049.0 147:2475.0 148:634.0 149:115.0 150:8.0 151:3.0 157:3.0 158:5.0 159:1.0 160:90.0 161:176.0 162:49.0 163:4.0 171:18.0 172:5.0 174:3.0 177:1.0 179:1.0 184:18.0 187:11.0 188:39.0 189:8.0 191:5.0 196:2.0 202:3.0 203:1.0 204:40.0 205:54.0 206:3.0 207:6.0 209:1.0 211:2.0 217:1.0 220:1.0 224:2.0 234:1.0 235:1.0 239:2.0 249:549.0 250:104.0 251:37.0 252:3.0 267:1.0 271:1.0 282:1.0 286:1.0 294:1.0 308:1.0 316:3.0 322:2.0 335:1.0 343:3.0 346:1.0 366:1.0 387:2.0 388:3.0 415:4.0 416:1.0 420:1.0 424:1.0 431:1.0 439:2.0 448:1.0 463:2.0 477:1.0	C00192	787
histidine	663393	154	231328	85:1868.0 86:3594.0 88:396.0 91:362.0 92:521.0 93:126.0 95:224.0 98:1173.0 100:5910.0 101:1646.0 107:5940.0 108:911.0 109:259.0 110:4528.0 112:679.0 114:69.0 120:5.0 121:2.0 123:79.0 124:438.0 125:360.0 126:2079.0 127:3094.0 132:1111.0 137:205.0 138:274.0 142:318.0 145:353.0 146:1211.0 149:16.0 151:212.0 152:116.0 153:2043.0 154:42868.0 155:9248.0 156:9.0 162:258.0 164:460.0 165:2.0 166:865.0 167:282.0 168:348.0 169:177.0 170:933.0 171:56.0 172:439.0 174:553.0 181:163.0 182:145.0 185:177.0 186:240.0 190:29.0 196:97.0 197:55.0 199:321.0 200:334.0 203:364.0 204:51587.0 205:1151.0 206:1292.0 211:101.0 212:108.0 222:49.0 225:21.0 226:410.0 227:265.0 231:4109.0 232:678.0 234:65.0 237:52.0 238:1506.0 239:561.0 240:380.0 242:51.0 251:45.0 254:7242.0 255:1112.0 256:232.0 257:123.0 261:65.0 266:301.0 270:54.0 271:178.0 275:32.0 276:110.0 285:6.0 287:53.0 290:92.0 291:358.0 299:391.0 300:88.0 301:35.0 305:26.0 311:31.0 313:74.0 314:3.0 324:10.0 325:16.0 328:45.0 331:25.0 332:61.0 333:22.0 340:64.0 344:50.0 346:70.0 349:13.0 352:36.0 354:4.0 355:15.0 356:443.0 357:171.0 358:55.0 370:6.0 372:25.0 391:186.0 392:192.0 403:38.0 414:10.0 415:10.0 420:1.0 429:18.0 435:36.0 454:14.0 456:3.0 475:41.0 489:21.0 492:17.0 493:10.0 495:15.0	C00135	6274
hippuric acid	637165	174	484022	85:283.0 86:2239.0 87:320.0 88:490.0 91:386.0 93:1.0 94:158.0 95:4.0 96:45.0 98:87.0 100:726.0 101:211.0 102:444.0 103:358.0 104:654.0 105:34392.0 106:2614.0 107:226.0 108:1.0 109:57.0 111:7.0 112:24.0 113:26.0 114:125.0 116:802.0 117:1416.0 118:490.0 119:35.0 121:50.0 130:696.0 131:479.0 132:251.0 133:3.0 134:511.0 135:343.0 136:27.0 137:24.0 138:20.0 142:181.0 143:9.0 144:1.0 145:29.0 146:324.0 147:82.0 148:274.0 151:2.0 153:1.0 155:12.0 156:1070.0 157:60.0 158:5.0 160:106.0 161:154.0 162:186.0 163:352.0 168:273.0 170:13.0 172:55.0 174:6573.0 175:1088.0 176:583.0 177:401.0 178:96.0 179:24.0 182:5.0 184:115.0 185:10.0 186:48.0 190:1479.0 191:317.0 192:300.0 193:74.0 199:7.0 200:1264.0 201:42.0 202:29.0 204:10.0 205:2.0 206:12229.0 207:2835.0 208:777.0 214:2.0 217:34.0 221:1.0 226:1.0 227:1.0 229:2.0 230:5.0 236:1506.0 237:291.0 239:1.0 240:2.0 241:3.0 242:1.0 246:2.0 250:1.0 255:15.0 257:3.0 258:161.0 265:1.0 285:12.0 286:13.0 287:1.0 288:2.0 291:9.0 308:3.0 310:1.0 322:3.0 324:1.0 331:1.0 332:1.0 335:2.0 344:10.0 350:1.0 361:12.0 366:2.0 368:12.0 384:8.0 388:2.0 389:3.0 394:1.0 395:34.0 400:6.0 402:1.0 407:5.0 410:1.0 415:1.0 417:1.0 421:1.0 425:22.0 428:13.0 431:6.0 438:1.0 440:1.0 442:1.0 444:13.0 446:1.0 448:5.0 449:1.0 464:1.0 470:1.0 471:15.0 475:1.0 476:12.0 479:19.0 482:2.0 492:1.0 494:2.0
heptadecanoic acid NIST	738392	117	307932	85:505.0 86:968.0 87:125.0 89:137.0 90:1.0 93:452.0 94:113.0 95:1366.0 97:1079.0 98:773.0 99:370.0 104:51.0 105:155.0 109:505.0 111:501.0 112:146.0 116:1014.0 117:23234.0 118:2007.0 119:446.0 121:58.0 123:65.0 124:28.0 125:17.0 127:7.0 129:9697.0 130:1614.0 131:2535.0 132:7841.0 133:767.0 139:16.0 140:45.0 141:99.0 142:17.0 143:584.0 145:4506.0 146:245.0 147:411.0 154:7.0 155:77.0 158:112.0 159:378.0 160:81.0 161:32.0 164:6.0 165:17.0 169:13.0 170:1.0 171:226.0 173:132.0 174:913.0 176:67.0 177:25.0 179:5.0 180:63.0 181:157.0 185:177.0 186:47.0 187:248.0 189:35.0 192:102.0 195:72.0 197:113.0 198:26.0 199:20.0 200:20.0 201:1025.0 202:324.0 204:91.0 205:300.0 212:1.0 213:29.0 216:94.0 217:359.0 218:12.0 221:2.0 222:5.0 223:5.0 224:8.0 227:85.0 228:1.0 231:90.0 235:1.0 238:13.0 241:60.0 242:9.0 243:210.0 244:19.0 245:17.0 251:9.0 253:39.0 254:54.0 255:46.0 256:90.0 257:21.0 260:4.0 265:6.0 266:5.0 267:20.0 268:59.0 271:18.0 275:6.0 280:3.0 281:5.0 283:154.0 284:31.0 285:11.0 286:9.0 287:4.0 288:19.0 290:2.0 292:6.0 297:5.0 299:271.0 300:76.0 301:82.0 302:6.0 303:88.0 305:203.0 307:62.0 309:7.0 312:18.0 315:22.0 316:60.0 317:6.0 318:97.0 319:271.0 320:101.0 321:98.0 323:2.0 326:48.0 327:2644.0 328:870.0 329:153.0 330:19.0 331:52.0 332:6.0 336:17.0 339:66.0 340:38.0 342:172.0 343:119.0 344:6.0 347:39.0 352:19.0 353:8.0 355:164.0 361:16.0 364:5.0 367:15.0 372:11.0 374:6.0 375:8.0 380:2.0 383:3.0 391:20.0 396:1.0 397:1.0 401:37.0 403:11.0 404:26.0 406:17.0 407:7.0 409:9.0 411:3.0 412:12.0 413:1.0 415:15.0 416:7.0 420:4.0 421:3.0 422:2.0 425:25.0 429:45.0 430:24.0 431:25.0 432:11.0 433:33.0 437:33.0 444:4.0 445:25.0 446:2.0 448:2.0 451:22.0 456:3.0 460:11.0 462:6.0 463:13.0 464:5.0 465:3.0 466:21.0 471:1.0 475:11.0 476:1.0 483:2.0 487:2.0 489:8.0 490:15.0 492:1.0 497:3.0	n/a	10465
guanosine	955097	324	213207	85:530.0 86:375.0 87:203.0 88:96.0 89:1191.0 90:147.0 91:2557.0 92:540.0 93:2569.0 94:816.0 95:2386.0 96:277.0 97:623.0 98:314.0 99:1216.0 100:697.0 101:2522.0 102:610.0 103:13091.0 104:1382.0 105:1908.0 106:537.0 107:1105.0 108:1376.0 109:751.0 110:154.0 111:587.0 112:56.0 113:587.0 114:152.0 115:2149.0 116:1280.0 117:3352.0 118:589.0 119:1221.0 120:404.0 121:1094.0 122:305.0 123:219.0 124:132.0 125:228.0 126:98.0 127:145.0 128:123.0 129:9511.0 130:2627.0 131:3516.0 132:1020.0 133:3847.0 134:795.0 135:1099.0 136:179.0 137:235.0 138:163.0 139:187.0 140:133.0 141:491.0 142:197.0 143:1026.0 144:339.0 145:850.0 146:1148.0 147:13193.0 148:2127.0 149:1827.0 150:274.0 151:182.0 152:134.0 153:386.0 154:58.0 155:358.0 156:202.0 157:871.0 158:553.0 159:616.0 160:575.0 161:596.0 162:223.0 163:411.0 164:109.0 165:269.0 166:569.0 167:230.0 168:105.0 169:1927.0 170:407.0 171:834.0 172:318.0 173:1079.0 174:189.0 175:507.0 176:236.0 177:248.0 178:188.0 179:243.0 180:189.0 181:156.0 182:171.0 183:155.0 184:58.0 185:118.0 186:10.0 187:247.0 188:182.0 189:1875.0 190:615.0 191:956.0 192:259.0 193:293.0 194:143.0 195:100.0 196:100.0 197:134.0 198:159.0 199:102.0 200:63.0 201:303.0 202:178.0 203:1497.0 204:5558.0 205:2706.0 206:884.0 207:523.0 208:534.0 209:232.0 210:128.0 211:171.0 212:76.0 213:83.0 214:58.0 215:213.0 216:119.0 217:3450.0 218:1042.0 219:601.0 220:233.0 221:465.0 222:222.0 223:168.0 224:94.0 225:154.0 226:52.0 227:41.0 228:95.0 229:173.0 230:2337.0 231:859.0 232:313.0 233:527.0 234:215.0 235:127.0 236:104.0 237:144.0 238:213.0 239:145.0 240:130.0 241:105.0 242:123.0 243:1893.0 244:371.0 245:4677.0 246:974.0 247:452.0 248:177.0 249:131.0 250:95.0 251:240.0 252:86.0 253:79.0 254:58.0 255:35.0 256:68.0 257:195.0 258:139.0 259:801.0 260:381.0 261:248.0 262:127.0 263:204.0 264:890.0 265:354.0 266:183.0 267:215.0 268:66.0 269:25.0 270:26.0 271:135.0 272:98.0 273:103.0 274:81.0 275:72.0 276:89.0 277:425.0 278:591.0 279:303.0 280:3892.0 281:1231.0 282:530.0 283:123.0 284:43.0 285:100.0 286:87.0 287:68.0 288:49.0 289:77.0 290:58.0 291:74.0 292:150.0 293:246.0 294:586.0 295:861.0 296:1123.0 297:325.0 298:173.0 299:315.0 300:81.0 301:50.0 302:53.0 303:266.0 304:154.0 305:80.0 306:128.0 307:6.0 308:209.0 309:119.0 310:80.0 311:26.0 312:40.0 313:38.0 314:63.0 315:93.0 316:70.0 317:107.0 318:232.0 320:107.0 321:95.0 322:139.0 323:143.0 324:4927.0 325:1347.0 326:506.0 327:245.0 328:37.0 329:82.0 330:19.0 331:324.0 332:145.0 333:119.0 334:87.0 335:75.0 336:75.0 337:105.0 338:93.0 339:45.0 340:37.0 341:121.0 342:102.0 343:50.0 344:114.0 345:64.0 346:69.0 347:66.0 348:203.0 349:75.0 350:81.0 351:134.0 352:443.0 353:221.0 354:117.0 355:46.0 356:61.0 357:70.0 358:52.0 359:67.0 360:51.0 361:508.0 362:207.0 363:130.0 364:63.0 365:55.0 366:118.0 367:231.0 368:1111.0 369:392.0 370:214.0 371:131.0 372:67.0 373:57.0 374:79.0 375:67.0 376:37.0 377:25.0 378:60.0 379:51.0 380:78.0 381:51.0 382:13.0 383:42.0 384:59.0 385:66.0 386:57.0 387:45.0 388:53.0 389:100.0 390:43.0 391:80.0 392:71.0 393:313.0 394:601.0 395:243.0 396:160.0 397:46.0 398:37.0 399:25.0 400:52.0 401:77.0 402:52.0 403:20.0 404:38.0 405:10.0 406:149.0 407:64.0 408:80.0 409:144.0 410:590.0 411:304.0 412:167.0 413:101.0 414:43.0 415:49.0 416:18.0 417:24.0 418:47.0 419:41.0 420:38.0 421:67.0 422:180.0 423:111.0 424:77.0 425:168.0 426:84.0 427:65.0 428:27.0 429:38.0 430:7.0 431:34.0 432:65.0 433:82.0 434:31.0 435:43.0 436:48.0 437:58.0 438:62.0 439:43.0 440:32.0 441:15.0 442:45.0 443:17.0 444:42.0 445:67.0 446:53.0 447:52.0 448:73.0 449:35.0 450:44.0 451:48.0 452:40.0 453:15.0 454:81.0 455:79.0 456:81.0 457:32.0 458:57.0 459:59.0 460:54.0 461:90.0 462:87.0 463:45.0 464:48.0 465:54.0 466:46.0 467:41.0 468:48.0 469:50.0 470:42.0 471:53.0 472:33.0 473:53.0 474:19.0 475:34.0 476:28.0 477:64.0 478:27.0 479:41.0 480:45.0 481:131.0 482:140.0 483:81.0 484:52.0 485:54.0 486:29.0 487:11.0 488:40.0 489:43.0 490:96.0 491:46.0 492:64.0 493:47.0 494:36.0 495:10.0 496:39.0 497:42.0 498:63.0 499:10.0 500:41.0	C00387	6802
glyoxalurea NIST	480421	202	339422	85:153.0 86:203.0 87:350.0 91:33.0 96:85.0 98:113.0 99:222.0 100:2656.0 101:283.0 102:332.0 103:536.0 105:97.0 106:199.0 108:1.0 110:1.0 115:304.0 116:279.0 117:772.0 118:115.0 119:9.0 126:72.0 131:2276.0 132:395.0 133:1596.0 134:292.0 135:144.0 136:4.0 142:36.0 144:37.0 146:381.0 147:22540.0 148:4123.0 149:1764.0 150:61.0 158:659.0 159:156.0 169:7.0 171:138.0 172:118.0 173:73.0 174:1551.0 175:458.0 176:84.0 188:282.0 189:4792.0 190:1081.0 191:577.0 202:5439.0 203:947.0 204:502.0 218:11.0 228:23.0 229:1.0 233:42.0 234:32.0 240:53.0 242:7.0 243:109.0 245:25.0 252:5.0 261:6.0 262:19.0 267:621.0 268:27.0 269:26.0 270:25.0 274:5.0 276:5.0 289:19.0 290:10.0 299:2.0 303:2.0 305:63.0 306:51.0 313:2.0 316:37.0 317:2694.0 318:624.0 319:412.0 320:21.0 331:18.0 336:9.0 341:62.0 344:11.0 360:3.0 366:8.0 368:1.0 370:2.0 379:10.0 387:16.0 395:2.0 409:6.0 418:2.0 432:5.0 434:34.0 442:10.0 461:31.0 480:14.0	n/a	4157426
glycolic acid	227487	177	202167	87:86.0 88:302.0 89:143.0 90:3.0 91:318.0 92:406.0 95:243.0 97:12.0 99:2.0 100:91.0 101:2.0 102:60.0 103:275.0 104:34.0 106:32.0 107:9.0 111:380.0 113:1.0 115:112.0 117:275.0 118:40.0 119:57.0 121:4.0 124:1.0 125:2.0 131:339.0 132:14.0 133:702.0 147:7173.0 148:1214.0 149:760.0 150:48.0 154:3.0 161:325.0 162:14.0 171:7.0 177:1137.0 178:133.0 179:43.0 184:6.0 187:1.0 205:452.0 206:32.0 213:1.0 222:1.0 231:1.0 232:1.0 258:1.0 259:10.0 261:1.0 268:4.0 271:1.0 278:2.0 284:1.0 301:1.0 307:1.0 370:1.0 391:1.0 399:3.0 405:1.0 409:2.0 418:1.0 446:1.0 451:1.0 459:5.0 461:2.0 480:1.0	C00160	757
glycine	368041	174	199588	85:2632.0 86:87683.0 87:9594.0 88:3822.0 89:677.0 90:106.0 92:23.0 93:16.0 95:383.0 96:61.0 97:168.0 98:330.0 99:1415.0 100:48955.0 101:9157.0 102:5269.0 103:3534.0 104:607.0 105:1132.0 106:147.0 107:179.0 108:18.0 109:31.0 110:51.0 111:61.0 112:185.0 113:1687.0 114:1395.0 115:2474.0 116:3552.0 117:10109.0 118:1852.0 119:3103.0 120:369.0 121:181.0 122:48.0 123:41.0 124:34.0 125:39.0 126:114.0 127:131.0 128:296.0 129:663.0 130:7788.0 131:9300.0 132:2699.0 133:28755.0 134:4460.0 135:2367.0 136:245.0 137:152.0 138:43.0 139:53.0 140:76.0 141:62.0 142:229.0 143:259.0 144:2725.0 145:624.0 146:1132.0 147:61360.0 148:9748.0 149:4906.0 150:458.0 151:121.0 152:26.0 153:27.0 154:18.0 155:145.0 156:45.0 157:81.0 158:3881.0 159:1146.0 160:2185.0 161:478.0 162:189.0 163:61.0 164:20.0 165:15.0 168:5.0 170:7.0 171:97.0 172:1710.0 173:543.0 174:142158.0 175:26920.0 176:11863.0 177:2740.0 178:480.0 179:143.0 180:27.0 181:143.0 182:1.0 183:6.0 184:162.0 185:21.0 186:38.0 187:147.0 188:2031.0 189:500.0 190:450.0 191:188.0 192:81.0 193:40.0 194:11.0 195:14.0 196:2.0 197:2.0 198:9.0 199:12.0 200:28.0 201:26.0 202:840.0 203:201.0 204:762.0 205:215.0 206:84.0 207:38.0 208:6.0 209:7.0 212:4.0 213:16.0 214:14.0 215:10.0 216:30.0 217:5.0 218:107.0 219:31.0 220:15.0 221:20.0 222:9.0 223:11.0 224:7.0 225:2.0 226:4.0 227:3.0 228:5.0 229:5.0 230:21.0 231:4.0 232:48.0 233:11.0 234:3.0 235:5.0 236:6.0 238:1.0 239:4.0 241:1.0 242:1.0 243:5.0 244:3.0 245:1.0 246:1511.0 247:480.0 248:20912.0 249:5693.0 250:2808.0 251:497.0 252:126.0 253:37.0 254:16.0 255:14.0 256:5.0 257:1.0 258:3.0 259:7.0 260:15.0 261:11.0 262:70.0 263:26.0 264:15.0 265:16.0 266:16.0 267:12.0 268:16.0 269:15.0 270:5.0 271:2.0 272:7.0 275:48.0 276:4715.0 277:1290.0 278:600.0 279:116.0 280:25.0 281:13.0 282:13.0 283:5.0 285:3.0 287:2.0 291:23.0 292:7.0 293:14.0 294:5.0 295:2.0 296:12.0 297:9.0 300:3.0 303:3.0 308:8.0 310:10.0 311:2.0 312:10.0 313:1.0 314:4.0 315:5.0 323:1.0 325:6.0 326:4.0 327:6.0 329:7.0 330:1.0 331:1.0 337:1.0 338:3.0 339:1.0 340:4.0 341:8.0 343:9.0 344:2.0 348:7.0 349:4.0 350:1.0 353:1.0 355:3.0 356:5.0 357:4.0 358:3.0 359:1.0 360:2.0 362:3.0 363:1.0 365:3.0 373:11.0 375:4.0 376:7.0 378:3.0 379:2.0 380:2.0 381:1.0 382:4.0 383:7.0 385:3.0 386:1.0 389:1.0 392:5.0 393:2.0 394:6.0 395:1.0 398:1.0 399:2.0 400:1.0 402:2.0 403:1.0 405:2.0 406:4.0 407:5.0 408:5.0 410:3.0 416:4.0 419:3.0 420:1.0 422:2.0 425:2.0 428:6.0 429:1.0 430:6.0 431:5.0 433:1.0 434:2.0 435:1.0 436:6.0 437:4.0 438:2.0 439:2.0 442:7.0 444:3.0 446:6.0 447:1.0 448:2.0 450:1.0 451:6.0 452:1.0 453:4.0 454:4.0 456:2.0 457:1.0 458:3.0 463:5.0 464:3.0 467:1.0 468:4.0 470:3.0 471:2.0 474:3.0 476:2.0 478:7.0 479:1.0 480:2.0 482:1.0 483:3.0 484:1.0 487:6.0 490:4.0 492:1.0 493:2.0 494:3.0 495:2.0 496:5.0 499:6.0	C00037	750
glycerol-alpha-phosphate	591357	299	199419	86:22.0 87:270.0 88:110.0 89:3183.0 90:182.0 94:18.0 96:23.0 98:14.0 99:83.0 100:94.0 101:5380.0 102:534.0 103:3676.0 104:328.0 105:126.0 107:12.0 109:25.0 110:100.0 112:37.0 113:573.0 114:120.0 115:730.0 116:1500.0 117:1052.0 118:144.0 119:293.0 120:18.0 121:146.0 122:11.0 123:38.0 124:7.0 126:52.0 128:42.0 129:1883.0 130:419.0 131:1900.0 132:258.0 133:4573.0 134:671.0 135:824.0 136:113.0 137:223.0 138:39.0 140:55.0 141:7.0 142:63.0 143:29.0 144:128.0 145:120.0 146:13.0 147:3712.0 148:771.0 149:675.0 150:65.0 151:190.0 152:12.0 153:69.0 155:29.0 156:71.0 158:6.0 159:66.0 160:9.0 161:205.0 162:18.0 163:234.0 164:13.0 165:81.0 167:66.0 168:22.0 170:39.0 172:207.0 173:48.0 174:63.0 175:28.0 176:15.0 177:112.0 178:17.0 179:74.0 180:11.0 181:263.0 182:46.0 183:85.0 184:96.0 185:2.0 186:39.0 188:56.0 189:83.0 191:460.0 192:74.0 193:356.0 194:56.0 195:287.0 196:50.0 197:124.0 198:39.0 200:57.0 201:120.0 202:18.0 203:203.0 204:71.0 205:149.0 207:626.0 208:116.0 209:83.0 210:40.0 211:1830.0 212:266.0 213:143.0 214:143.0 215:9.0 216:35.0 217:2.0 218:379.0 219:201.0 220:47.0 221:4.0 222:3.0 223:4.0 225:365.0 226:140.0 227:310.0 228:168.0 229:130.0 230:13.0 235:18.0 237:16.0 238:5.0 241:318.0 242:65.0 243:195.0 244:247.0 245:38.0 246:9.0 247:31.0 249:133.0 250:12.0 252:1.0 253:57.0 254:8.0 255:53.0 256:359.0 257:59.0 258:34.0 260:7.0 262:2.0 267:1.0 269:68.0 270:18.0 271:20.0 272:46.0 273:7.0 274:2.0 275:4.0 283:79.0 284:28.0 285:304.0 286:75.0 287:46.0 288:4.0 289:1.0 291:3.0 293:14.0 294:2.0 297:4.0 298:150.0 299:3909.0 300:999.0 301:486.0 303:11.0 304:16.0 305:1.0 308:6.0 309:6.0 310:4.0 311:8.0 313:60.0 314:172.0 315:837.0 316:254.0 317:118.0 318:26.0 319:7.0 322:1.0 323:2.0 324:3.0 325:7.0 326:4.0 327:24.0 328:202.0 329:61.0 331:17.0 333:2.0 334:10.0 336:9.0 337:16.0 340:6.0 341:239.0 342:100.0 343:61.0 344:15.0 347:8.0 348:10.0 351:19.0 352:6.0 353:7.0 355:1.0 356:125.0 357:2381.0 358:711.0 359:344.0 360:90.0 361:11.0 367:2.0 368:2.0 369:10.0 370:335.0 371:116.0 372:50.0 373:176.0 374:53.0 375:25.0 378:1.0 379:1.0 381:5.0 383:5.0 385:2.0 387:234.0 388:113.0 389:123.0 390:34.0 391:17.0 396:1.0 402:4.0 405:1.0 408:3.0 410:4.0 411:1.0 413:2.0 414:1.0 415:20.0 416:5.0 417:10.0 418:3.0 419:1.0 423:1.0 424:4.0 429:5.0 430:3.0 432:10.0 433:1.0 436:3.0 437:6.0 438:2.0 440:6.0 442:4.0 444:23.0 445:300.0 446:182.0 447:70.0 448:22.0 449:2.0 450:2.0 459:2.0 461:2.0 463:2.0 468:3.0 469:2.0 470:2.0 471:4.0 473:6.0 475:9.0 480:3.0 481:6.0 482:6.0 484:1.0 486:1.0 493:1.0 494:3.0 495:1.0 498:2.0	C00093	754
glycerol-3-galactoside	803554	204	225851	85:124.0 89:669.0 99:195.0 101:2858.0 102:90.0 103:11903.0 104:601.0 105:217.0 109:189.0 111:216.0 113:217.0 115:113.0 116:1129.0 117:2765.0 119:18.0 124:4.0 129:5225.0 130:291.0 131:1903.0 133:1995.0 142:58.0 143:525.0 147:7954.0 148:644.0 149:699.0 151:38.0 152:20.0 155:140.0 157:234.0 158:16.0 169:622.0 170:196.0 171:84.0 172:12.0 173:47.0 174:9.0 175:154.0 177:31.0 183:52.0 189:1122.0 190:183.0 191:1247.0 192:82.0 195:7.0 197:116.0 203:612.0 204:19859.0 205:4025.0 206:1657.0 207:348.0 209:10.0 210:9.0 214:25.0 215:17.0 217:3539.0 218:1106.0 219:1524.0 220:302.0 221:213.0 222:6.0 225:17.0 227:36.0 229:51.0 230:65.0 231:291.0 232:13.0 233:64.0 243:306.0 244:95.0 245:64.0 246:295.0 247:143.0 248:54.0 249:115.0 252:18.0 256:18.0 258:17.0 259:17.0 263:5.0 267:4.0 268:4.0 269:2.0 271:230.0 272:84.0 273:29.0 274:25.0 275:4.0 284:41.0 289:10.0 290:2.0 291:225.0 292:40.0 293:93.0 294:56.0 296:15.0 304:40.0 305:226.0 306:61.0 307:64.0 313:17.0 317:32.0 318:17.0 319:94.0 320:34.0 321:10.0 322:2.0 323:117.0 324:8.0 330:7.0 331:44.0 332:112.0 336:2.0 337:1618.0 338:593.0 339:293.0 340:42.0 346:34.0 350:105.0 353:22.0 361:585.0 362:99.0 363:79.0 367:1.0 378:15.0 386:2.0 391:3.0 394:14.0 401:48.0 403:10.0 415:20.0 435:6.0 437:6.0 451:6.0 453:17.0 468:2.0 491:16.0 492:4.0	C05401	656504
glycerol	346318	205	486090	85:1992.0 86:2209.0 87:2943.0 88:1940.0 89:9886.0 90:598.0 91:191.0 97:149.0 98:193.0 99:485.0 100:1920.0 101:12832.0 102:2234.0 103:47228.0 104:4766.0 105:3899.0 106:397.0 107:370.0 109:192.0 110:201.0 112:147.0 113:1288.0 114:312.0 115:3908.0 116:4224.0 117:57021.0 118:6492.0 119:6382.0 120:624.0 121:497.0 122:15.0 123:194.0 126:71.0 128:378.0 129:8583.0 130:1741.0 131:9779.0 132:1533.0 133:38102.0 134:5371.0 135:4600.0 136:434.0 137:1072.0 141:19.0 142:172.0 143:70.0 144:108.0 145:595.0 146:198.0 147:89620.0 148:15659.0 149:11013.0 150:1309.0 151:369.0 157:163.0 159:482.0 160:149.0 161:33.0 162:235.0 163:1357.0 164:170.0 165:293.0 166:56.0 168:121.0 169:70.0 170:45.0 171:165.0 172:206.0 173:90.0 174:4331.0 175:6745.0 176:1832.0 177:4565.0 178:538.0 179:224.0 181:239.0 182:58.0 184:142.0 185:79.0 186:162.0 189:1419.0 190:330.0 191:2772.0 192:798.0 193:189.0 194:435.0 195:334.0 196:122.0 197:84.0 203:3651.0 204:5319.0 205:31865.0 206:6769.0 207:2487.0 208:924.0 209:522.0 211:956.0 212:228.0 213:308.0 214:165.0 217:1829.0 218:10013.0 219:2428.0 220:1181.0 221:538.0 222:27.0 223:21.0 224:99.0 226:87.0 228:82.0 233:25.0 234:7.0 238:29.0 239:55.0 240:11.0 247:16.0 251:1.0 253:4.0 255:124.0 259:17.0 261:1.0 263:115.0 264:75.0 265:18.0 266:37.0 267:184.0 268:43.0 273:8.0 283:511.0 284:218.0 286:11.0 287:20.0 293:762.0 294:164.0 295:126.0 296:34.0 298:802.0 300:2180.0 301:1534.0 302:597.0 303:217.0 304:101.0 306:16.0 307:31.0 310:55.0 313:137.0 314:21.0 315:245.0 316:122.0 317:34.0 318:29.0 351:4.0 372:12.0 397:2.0 406:1.0
glyceric acid	379389	189	484792	85:3679.0 86:2038.0 87:2989.0 88:215.0 89:3652.0 90:2560.0 93:29.0 95:358.0 98:232.0 99:18057.0 100:4569.0 101:8982.0 102:22351.0 103:25147.0 104:2414.0 105:2577.0 106:500.0 107:437.0 108:95.0 109:24.0 110:1132.0 111:1041.0 113:2091.0 114:1866.0 115:3139.0 116:2445.0 117:20238.0 118:1529.0 119:2647.0 120:58.0 121:176.0 124:49.0 126:89.0 127:612.0 128:163.0 129:259.0 130:10299.0 131:11053.0 132:5809.0 133:23584.0 134:3801.0 135:1780.0 136:252.0 137:179.0 138:44.0 139:182.0 141:84.0 142:44.0 144:8.0 146:5311.0 147:60622.0 148:12980.0 149:8199.0 150:1385.0 151:226.0 152:145.0 156:198.0 157:1241.0 159:655.0 160:23.0 161:199.0 162:78.0 163:492.0 164:198.0 165:6.0 168:5.0 169:287.0 170:173.0 171:32585.0 172:3697.0 173:11633.0 175:2395.0 176:494.0 177:953.0 178:113.0 180:250.0 181:237.0 185:22.0 189:67606.0 190:12562.0 191:7441.0 192:1059.0 193:62.0 198:101.0 199:40.0 200:123.0 201:9.0 202:109.0 203:40.0 204:2719.0 205:7113.0 206:1672.0 207:757.0 208:129.0 209:106.0 210:36.0 212:16.0 216:20.0 217:1695.0 218:1046.0 219:1301.0 220:251.0 221:939.0 222:205.0 223:125.0 225:4.0 226:49.0 227:212.0 228:99.0 231:238.0 233:108.0 239:98.0 246:34.0 251:79.0 254:9.0 255:7.0 258:1.0 260:5.0 262:194.0 263:134.0 265:147.0 277:55.0 278:8.0 279:106.0 280:9.0 281:50.0 282:19.0 283:1.0 284:2.0 289:28.0 291:45.0 292:9020.0 293:2801.0 294:1550.0 295:275.0 296:86.0 297:8.0 298:39.0 299:176.0 302:58.0 307:2391.0 308:584.0 309:423.0 310:93.0 313:41.0 316:37.0 319:8.0 322:169.0 323:30.0 324:11.0 326:85.0 333:27.0 344:14.0 349:3.0 352:24.0 356:2.0 357:15.0 359:8.0 362:12.0 368:1.0 377:1.0 381:2.0 385:9.0 391:9.0 392:4.0 393:8.0 397:2.0 399:1.0 405:1.0 412:1.0 422:19.0 423:19.0 426:11.0 427:3.0 433:1.0 457:2.0 462:33.0 475:1.0 485:4.0 486:28.0 488:9.0 490:19.0 493:1.0 498:1.0 499:14.0
glutaric acid	422031	158	219178	85:1297.0 86:112.0 87:117.0 88:469.0 89:303.0 90:65.0 95:46.0 97:2541.0 98:203.0 99:184.0 100:62.0 101:869.0 102:85.0 104:10.0 105:13.0 106:42.0 107:57.0 108:22.0 109:10.0 110:97.0 112:15.0 113:138.0 114:17.0 115:306.0 116:2026.0 117:782.0 118:9.0 119:108.0 123:140.0 127:12.0 128:27.0 129:3212.0 130:563.0 131:549.0 132:126.0 133:1124.0 139:4.0 140:8.0 141:5.0 142:11.0 143:188.0 144:2.0 145:262.0 146:53.0 147:13414.0 148:2013.0 149:1939.0 150:244.0 151:39.0 152:7.0 155:4.0 158:2694.0 159:662.0 160:143.0 161:30.0 162:130.0 163:168.0 164:13.0 167:2.0 168:1.0 170:180.0 171:117.0 172:22.0 174:13.0 176:13.0 177:47.0 179:9.0 180:6.0 181:1.0 185:11.0 186:689.0 187:305.0 188:56.0 189:278.0 190:31.0 199:60.0 202:12.0 203:694.0 204:636.0 205:394.0 206:77.0 207:21.0 211:2.0 216:4.0 218:5.0 219:32.0 222:6.0 233:615.0 234:129.0 235:46.0 240:7.0 245:1.0 247:6.0 249:11.0 250:8.0 255:16.0 257:13.0 258:31.0 259:20.0 261:1563.0 262:293.0 263:123.0 264:19.0 271:11.0 273:5.0 276:1.0 277:4.0 281:29.0 285:37.0 287:26.0 293:2.0 295:1.0 296:2.0 297:16.0 298:9.0 299:21.0 303:18.0 314:16.0 315:2.0 317:1.0 327:7.0 328:12.0 335:3.0 336:22.0 337:2.0 338:6.0 344:11.0 348:11.0 352:2.0 356:14.0 357:9.0 361:1.0 363:12.0 364:8.0 365:6.0 367:44.0 372:22.0 374:2.0 375:54.0 376:24.0 378:11.0 384:2.0 391:6.0 397:32.0 398:8.0 399:6.0 403:4.0 411:11.0 415:26.0 416:16.0 417:8.0 419:10.0 421:10.0 422:4.0 425:12.0 433:1.0 435:11.0 436:7.0 437:8.0 438:10.0 442:1.0 446:17.0 447:2.0 455:19.0 459:2.0 465:3.0 466:9.0 467:2.0 474:4.0 475:6.0 485:4.0 489:13.0 491:2.0 492:18.0 494:6.0 495:3.0 496:5.0	C00489	743
glutamine	600452	156	199776	85:177.0 86:247.0 87:91.0 88:20.0 89:36.0 90:14.0 92:11.0 93:3.0 94:6.0 95:10.0 96:7.0 97:5.0 98:138.0 99:366.0 100:947.0 101:207.0 102:139.0 103:205.0 104:21.0 105:8.0 106:4.0 107:25.0 108:7.0 110:32.0 111:14.0 112:252.0 113:161.0 114:557.0 115:453.0 116:472.0 117:200.0 118:51.0 119:40.0 120:2.0 123:2.0 124:5.0 126:252.0 127:256.0 128:966.0 129:276.0 130:377.0 131:829.0 132:285.0 133:578.0 134:82.0 135:22.0 136:3.0 138:4.0 139:641.0 140:255.0 141:61.0 142:205.0 143:44.0 144:79.0 145:328.0 146:86.0 147:1916.0 148:360.0 149:323.0 150:28.0 151:3.0 152:1.0 153:7.0 154:30.0 155:2951.0 156:8687.0 157:1277.0 158:378.0 159:34.0 160:10.0 161:6.0 162:20.0 163:3.0 164:3.0 167:30.0 170:9.0 171:2.0 172:67.0 173:45.0 174:23.0 182:7.0 183:22.0 184:22.0 185:3.0 186:3.0 188:123.0 189:27.0 190:12.0 191:2.0 192:1.0 193:4.0 194:1.0 195:2.0 196:4.0 200:8.0 202:20.0 203:498.0 204:152.0 205:44.0 206:7.0 207:5.0 210:6.0 211:14.0 212:1.0 213:3.0 214:33.0 215:6.0 216:66.0 217:39.0 218:156.0 219:49.0 220:14.0 221:25.0 222:2.0 226:1.0 227:72.0 228:24.0 229:242.0 230:150.0 231:32.0 232:95.0 233:15.0 234:1.0 236:2.0 241:1.0 242:1.0 243:2.0 244:41.0 245:782.0 246:153.0 247:69.0 248:5.0 249:4.0 250:2.0 251:3.0 255:1.0 257:30.0 258:9.0 259:4.0 260:1.0 264:2.0 268:2.0 269:1.0 270:2.0 271:5.0 272:4.0 273:53.0 274:21.0 275:5.0 276:4.0 277:1.0 279:2.0 285:6.0 286:4.0 287:4.0 289:3.0 292:1.0 294:4.0 299:1.0 301:62.0 302:24.0 303:4.0 304:4.0 308:2.0 310:1.0 311:1.0 317:4.0 318:2.0 322:3.0 328:3.0 329:7.0 334:2.0 335:4.0 337:2.0 343:3.0 344:5.0 346:3.0 347:104.0 348:49.0 349:1.0 350:2.0 351:2.0 352:2.0 353:1.0 359:1.0 362:22.0 363:4.0 364:1.0 365:3.0 368:1.0 372:2.0 383:1.0 386:2.0 389:3.0 390:2.0 397:2.0 399:2.0 406:1.0 407:4.0 411:2.0 413:1.0 414:1.0 422:2.0 424:1.0 430:2.0 437:1.0 440:6.0 442:4.0 443:1.0 448:2.0 453:2.0 459:1.0 461:3.0 462:3.0 470:3.0 472:2.0 473:3.0 475:5.0 477:3.0 479:1.0 480:2.0 483:1.0 489:2.0 490:1.0 491:3.0	C00064	5961
glutamic acid	528717	246	433267	85:1375.0 86:952.0 87:429.0 88:166.0 90:54.0 92:71.0 94:211.0 95:174.0 96:34.0 97:86.0 98:685.0 99:628.0 100:6241.0 101:1148.0 102:663.0 103:1051.0 105:123.0 107:46.0 108:125.0 109:11.0 110:436.0 111:154.0 112:830.0 113:851.0 114:1537.0 115:1326.0 116:625.0 117:1079.0 118:270.0 119:392.0 120:63.0 124:17.0 126:116.0 127:48.0 128:20426.0 129:4458.0 130:2289.0 131:2452.0 132:1413.0 133:4084.0 134:809.0 135:393.0 139:69.0 140:2583.0 141:357.0 142:327.0 143:175.0 144:230.0 145:2.0 147:16039.0 148:2683.0 149:3105.0 150:341.0 151:151.0 152:11.0 153:16.0 154:172.0 155:163.0 156:13583.0 157:2252.0 158:2604.0 159:392.0 160:212.0 162:7.0 163:87.0 168:108.0 169:37.0 170:61.0 171:37.0 172:224.0 173:76.0 174:629.0 175:75.0 176:98.0 177:16.0 178:32.0 181:13.0 183:27.0 184:39.0 186:198.0 187:34.0 188:181.0 189:130.0 190:37.0 194:49.0 196:19.0 198:37.0 199:71.0 200:20.0 201:30.0 202:490.0 203:252.0 204:1203.0 205:194.0 206:119.0 214:371.0 215:121.0 216:209.0 217:38.0 218:1391.0 219:303.0 220:110.0 221:499.0 222:113.0 223:46.0 227:19.0 228:87.0 229:121.0 230:5341.0 231:1122.0 232:477.0 233:99.0 237:5.0 239:1.0 242:1.0 244:68.0 245:311.0 246:23248.0 247:5204.0 248:2189.0 249:363.0 250:10.0 251:21.0 258:849.0 259:146.0 260:77.0 269:12.0 273:46.0 274:231.0 275:78.0 276:37.0 277:12.0 284:45.0 297:15.0 306:6.0 320:217.0 321:25.0 322:10.0 328:1.0 329:21.0 347:34.0 348:913.0 349:237.0 350:104.0 361:10.0 363:327.0 364:142.0 365:14.0 376:4.0 377:9.0 380:6.0 386:14.0 394:19.0 401:12.0 404:2.0 417:24.0 440:2.0 441:10.0 457:8.0 467:19.0 469:19.0 478:33.0 480:2.0 481:2.0 487:3.0 495:1.0 500:22.0	C00025	33032
glucuronic acid	666401	333	353273	85:98.0 89:2765.0 90:127.0 91:122.0 92:3.0 93:73.0 96:24.0 97:74.0 100:287.0 101:614.0 102:131.0 103:3528.0 104:242.0 105:369.0 106:33.0 107:114.0 108:2.0 111:74.0 112:37.0 113:132.0 114:995.0 115:146.0 116:600.0 117:2538.0 118:317.0 119:241.0 121:74.0 122:7.0 123:5.0 124:57.0 125:19.0 128:125.0 129:1601.0 130:164.0 131:869.0 133:1805.0 134:170.0 135:21.0 137:25.0 138:2.0 139:8.0 140:51.0 141:23.0 142:365.0 143:4380.0 145:259.0 147:5882.0 148:1028.0 149:991.0 150:9.0 151:38.0 152:93.0 154:206.0 155:5.0 156:244.0 157:141.0 158:318.0 160:3614.0 161:611.0 162:86.0 163:562.0 165:17.0 167:64.0 168:262.0 169:151.0 170:528.0 171:649.0 172:45.0 173:230.0 175:437.0 177:164.0 180:191.0 181:16.0 182:122.0 184:148.0 185:33.0 186:42.0 187:23.0 188:491.0 189:2445.0 190:531.0 191:733.0 193:2.0 194:53.0 196:70.0 198:61.0 199:56.0 200:166.0 202:60.0 203:47.0 204:260.0 205:1796.0 206:404.0 207:211.0 208:9.0 210:23.0 212:50.0 213:41.0 214:299.0 215:33.0 216:154.0 217:1508.0 218:321.0 219:542.0 220:66.0 221:614.0 222:166.0 223:36.0 227:77.0 228:444.0 229:160.0 230:135.0 231:315.0 232:73.0 233:35.0 239:58.0 240:27.0 241:50.0 242:65.0 243:73.0 244:29.0 245:79.0 246:15.0 247:2.0 251:2.0 254:19.0 255:141.0 256:489.0 257:181.0 258:296.0 259:612.0 260:170.0 261:78.0 262:73.0 263:22.0 268:49.0 269:4.0 270:55.0 271:136.0 272:483.0 273:178.0 274:230.0 275:88.0 277:154.0 278:11.0 282:72.0 284:24.0 285:5.0 286:103.0 287:91.0 288:393.0 289:766.0 290:177.0 291:118.0 292:109.0 293:12.0 297:30.0 298:4.0 302:76.0 305:292.0 306:59.0 307:73.0 311:78.0 312:446.0 313:108.0 314:192.0 316:62.0 317:204.0 318:320.0 319:139.0 320:48.0 330:146.0 331:16.0 332:103.0 333:2735.0 334:868.0 335:399.0 336:56.0 343:29.0 344:24.0 345:41.0 347:5.0 349:1.0 364:138.0 365:19.0 374:117.0 375:44.0 376:14.0 377:4.0 386:62.0 390:7.0 391:4.0 393:1.0 402:65.0 418:5.0 420:49.0 423:59.0 434:1.0 460:1.0 477:2.0	C00191	94715
glucose	650726	160	219881	85:3389.0 86:4354.0 87:4281.0 88:3036.0 89:39786.0 90:3547.0 91:1939.0 92:284.0 93:195.0 94:338.0 95:583.0 96:507.0 97:1525.0 98:1052.0 99:3423.0 100:8456.0 101:12206.0 102:6586.0 103:75440.0 104:7606.0 105:20049.0 106:2177.0 107:1066.0 108:364.0 109:257.0 110:782.0 111:1536.0 112:1318.0 113:2651.0 114:8185.0 115:5616.0 116:4264.0 117:55860.0 118:6063.0 119:5805.0 120:558.0 121:295.0 122:89.0 123:92.0 124:179.0 125:327.0 126:1054.0 127:2168.0 128:2354.0 129:60855.0 130:11918.0 131:16978.0 132:3005.0 133:36602.0 134:4930.0 135:3121.0 136:334.0 137:128.0 138:292.0 139:260.0 140:555.0 141:1131.0 142:2687.0 143:7825.0 144:1413.0 145:3860.0 146:912.0 147:158611.0 148:25141.0 149:16022.0 150:1838.0 151:917.0 152:473.0 153:308.0 154:396.0 155:786.0 156:663.0 157:36599.0 158:6812.0 159:2912.0 160:73800.0 161:12589.0 162:3617.0 163:4551.0 164:741.0 165:347.0 166:190.0 167:130.0 168:662.0 169:1205.0 170:717.0 171:407.0 172:1494.0 173:2015.0 174:433.0 175:2299.0 176:486.0 177:2151.0 178:433.0 179:293.0 180:332.0 181:228.0 182:295.0 183:157.0 184:316.0 185:294.0 186:1247.0 187:568.0 188:497.0 189:13982.0 190:4076.0 191:6783.0 192:1299.0 193:655.0 194:79.0 195:106.0 196:363.0 197:101.0 198:180.0 199:180.0 200:576.0 201:3036.0 202:878.0 203:2076.0 204:12680.0 205:70630.0 206:14600.0 207:7624.0 208:1084.0 209:382.0 210:1248.0 211:253.0 212:211.0 213:120.0 214:479.0 215:1259.0 216:3847.0 217:39036.0 218:8354.0 219:3821.0 220:561.0 221:2764.0 222:641.0 223:366.0 224:95.0 225:87.0 226:134.0 227:108.0 228:456.0 229:9200.0 230:2855.0 231:4618.0 232:1841.0 233:1898.0 234:1359.0 235:399.0 236:178.0 237:168.0 238:84.0 239:30.0 240:369.0 241:181.0 242:289.0 243:667.0 244:1205.0 245:549.0 246:1097.0 247:504.0 248:250.0 249:143.0 250:95.0 251:57.0 252:58.0 253:99.0 254:161.0 255:133.0 256:476.0 257:167.0 258:110.0 259:312.0 260:299.0 261:198.0 262:1509.0 263:387.0 264:172.0 265:232.0 266:106.0 267:55.0 268:346.0 269:764.0 270:380.0 271:99.0 272:110.0 273:40.0 274:1701.0 275:484.0 276:391.0 277:1718.0 278:721.0 279:287.0 280:82.0 282:3.0 284:8.0 285:8.0 286:53.0 287:33.0 288:51.0 289:77.0 290:188.0 291:3177.0 292:918.0 293:527.0 294:98.0 295:19.0 297:159.0 298:58.0 299:11.0 300:579.0 301:144.0 302:272.0 304:256.0 305:2047.0 306:880.0 307:1794.0 308:476.0 309:229.0 310:27.0 314:32.0 315:43.0 316:55.0 317:124.0 318:1031.0 319:45293.0 320:14424.0 321:6973.0 322:1440.0 323:326.0 324:62.0 325:42.0 326:23.0 328:38.0 329:27.0 330:100.0 331:134.0 332:210.0 333:225.0 334:90.0 335:36.0 336:44.0 337:19.0 338:2.0 342:105.0 343:442.0 344:328.0 345:130.0 346:73.0 347:10.0 348:9.0 350:6.0 351:10.0 354:3.0 357:2.0 358:156.0 359:86.0 360:31.0 362:6.0 363:43.0 364:953.0 365:407.0 366:173.0 367:37.0 370:14.0 372:6.0 373:9.0 374:419.0 375:187.0 376:299.0 377:69.0 378:55.0 379:20.0 381:24.0 389:48.0 390:85.0 391:37.0 392:17.0 393:17.0 403:20.0 405:6.0 407:7.0 408:13.0 412:6.0 417:1.0 420:7.0 421:10.0 432:35.0 433:20.0 434:25.0 435:2.0 443:1.0 448:35.0 449:45.0 453:8.0 458:1.0 464:78.0 465:70.0 466:96.0 467:59.0 468:23.0 476:2.0 479:1.0 483:5.0 486:3.0 492:5.0 498:8.0	C00031	107526
gluconic acid	693140	333	211990	85:147.0 86:29.0 87:286.0 88:169.0 89:1308.0 90:102.0 91:62.0 92:5.0 93:16.0 94:2.0 95:55.0 97:203.0 98:21.0 99:231.0 100:43.0 101:856.0 102:1031.0 103:7085.0 104:680.0 105:353.0 106:22.0 107:72.0 108:5.0 109:8.0 111:89.0 113:194.0 114:12.0 115:293.0 116:322.0 117:4027.0 118:375.0 119:377.0 120:28.0 121:15.0 123:4.0 125:40.0 126:7.0 127:81.0 128:68.0 129:2804.0 130:775.0 131:1609.0 132:220.0 133:2968.0 134:357.0 135:235.0 136:7.0 137:14.0 141:70.0 142:58.0 143:1718.0 144:397.0 145:239.0 146:27.0 147:15913.0 148:2518.0 149:1537.0 150:162.0 151:55.0 153:112.0 155:39.0 157:1135.0 158:150.0 159:78.0 160:35.0 161:78.0 162:16.0 163:195.0 164:27.0 165:33.0 167:14.0 169:282.0 170:47.0 171:382.0 172:77.0 173:48.0 175:208.0 176:22.0 177:109.0 178:3.0 182:3.0 183:47.0 184:1.0 185:41.0 186:18.0 187:23.0 189:2010.0 190:423.0 191:906.0 192:130.0 193:78.0 194:10.0 195:7.0 196:1.0 197:144.0 198:3.0 199:8.0 201:50.0 202:17.0 203:141.0 204:1491.0 205:3337.0 206:648.0 207:544.0 208:81.0 209:34.0 210:3.0 213:4.0 215:61.0 216:14.0 217:3485.0 218:803.0 219:673.0 220:203.0 221:692.0 222:152.0 223:90.0 224:31.0 225:5.0 227:9.0 228:3.0 229:315.0 230:91.0 231:166.0 232:52.0 233:14.0 234:7.0 235:4.0 236:9.0 237:6.0 239:6.0 240:5.0 241:45.0 242:7.0 243:113.0 244:40.0 245:203.0 246:73.0 247:44.0 248:23.0 249:23.0 250:9.0 251:11.0 252:1.0 253:4.0 256:9.0 257:23.0 258:3.0 259:43.0 260:19.0 261:12.0 262:14.0 263:3.0 264:8.0 265:60.0 266:4.0 267:3.0 269:71.0 271:52.0 272:9.0 273:25.0 274:14.0 275:5.0 276:4.0 277:523.0 278:192.0 279:93.0 280:24.0 282:2.0 284:1.0 285:2.0 287:2.0 289:1.0 290:1.0 291:248.0 292:2715.0 293:799.0 294:360.0 295:73.0 296:20.0 297:59.0 298:11.0 299:5.0 300:6.0 304:34.0 305:1357.0 306:424.0 307:386.0 308:89.0 309:27.0 310:12.0 311:3.0 312:3.0 313:2.0 314:2.0 315:38.0 316:24.0 317:29.0 318:68.0 319:1265.0 320:391.0 321:262.0 322:60.0 323:26.0 324:1.0 325:3.0 326:4.0 327:5.0 330:3.0 331:171.0 332:176.0 333:3132.0 334:999.0 335:452.0 336:112.0 337:16.0 338:7.0 339:1.0 340:1.0 342:4.0 343:29.0 344:27.0 345:147.0 346:42.0 347:26.0 351:1.0 352:2.0 353:13.0 354:10.0 355:8.0 357:2.0 358:17.0 359:410.0 360:154.0 361:86.0 362:11.0 363:14.0 364:11.0 365:6.0 366:6.0 369:4.0 370:1.0 371:2.0 372:7.0 374:8.0 377:26.0 378:8.0 379:34.0 380:13.0 381:7.0 382:3.0 383:3.0 385:14.0 386:6.0 389:22.0 390:12.0 391:4.0 392:6.0 393:46.0 394:30.0 395:22.0 396:7.0 397:3.0 399:2.0 400:5.0 401:1.0 402:2.0 403:14.0 405:51.0 406:39.0 407:53.0 408:31.0 409:5.0 410:11.0 412:1.0 415:1.0 417:4.0 418:15.0 419:14.0 420:4.0 421:31.0 422:33.0 423:262.0 424:117.0 425:58.0 426:24.0 427:4.0 431:4.0 432:14.0 433:212.0 434:136.0 435:225.0 436:107.0 437:50.0 438:20.0 439:3.0 442:2.0 444:1.0 446:8.0 447:48.0 448:24.0 449:23.0 450:8.0 453:8.0 454:4.0 456:1.0 457:2.0 460:2.0 463:1.0 464:3.0 465:1.0 466:1.0 467:6.0 468:2.0 469:4.0 470:1.0 472:1.0 474:4.0 479:2.0 480:1.0 481:3.0 486:2.0 493:7.0 494:1.0 495:2.0 497:6.0 499:4.0	C00257	10690
gamma-tocopherol	1026222	223	202089	85:38.0 87:1.0 88:3.0 90:2.0 91:84.0 92:6.0 93:9.0 95:56.0 96:10.0 97:5.0 100:8.0 101:15.0 102:2.0 103:10.0 104:31.0 105:86.0 106:15.0 107:6.0 108:2.0 109:49.0 113:15.0 114:1.0 115:6.0 116:18.0 117:6.0 118:3.0 119:21.0 120:16.0 121:20.0 123:12.0 124:4.0 127:14.0 128:16.0 129:310.0 131:17.0 132:12.0 134:14.0 135:2.0 136:8.0 137:2.0 141:19.0 142:39.0 143:18.0 144:1.0 145:69.0 146:11.0 148:8.0 149:1.0 150:18.0 151:75.0 152:1.0 153:3.0 154:4.0 155:44.0 156:4.0 157:16.0 158:5.0 159:23.0 160:9.0 161:36.0 162:11.0 163:37.0 164:13.0 165:41.0 166:8.0 167:1.0 168:1.0 169:107.0 170:11.0 171:15.0 173:8.0 174:3.0 175:67.0 176:1.0 177:62.0 178:17.0 179:121.0 180:49.0 181:17.0 182:2.0 183:14.0 185:6.0 187:12.0 189:86.0 190:12.0 191:94.0 192:31.0 193:83.0 194:119.0 195:43.0 196:7.0 197:1.0 198:1.0 201:3.0 203:28.0 204:375.0 205:109.0 206:47.0 207:189.0 208:38.0 209:144.0 210:22.0 211:7.0 213:4.0 215:8.0 216:5.0 217:445.0 218:119.0 220:30.0 221:89.0 222:1199.0 223:2063.0 224:406.0 225:87.0 226:1.0 227:7.0 228:2.0 229:6.0 230:13.0 231:27.0 232:23.0 233:29.0 234:3.0 235:23.0 236:24.0 237:15.0 238:8.0 239:11.0 240:5.0 242:7.0 243:35.0 244:3.0 245:30.0 246:13.0 247:9.0 248:7.0 249:23.0 251:21.0 252:9.0 253:12.0 255:3.0 256:1.0 257:31.0 259:2.0 261:39.0 262:19.0 263:120.0 264:23.0 265:10.0 266:3.0 267:26.0 268:5.0 269:4.0 270:10.0 271:4.0 275:1.0 277:3.0 278:1.0 279:5.0 280:1.0 281:2.0 282:1.0 283:9.0 284:12.0 287:6.0 289:2.0 290:1.0 291:4.0 292:3.0 297:35.0 298:5.0 301:3.0 302:4.0 303:3.0 304:3.0 305:17.0 307:2.0 311:6.0 315:4.0 319:10.0 320:2.0 321:7.0 322:8.0 324:2.0 325:4.0 326:5.0 327:3.0 328:2.0 329:4.0 330:3.0 332:8.0 333:9.0 335:3.0 337:3.0 339:1.0 341:36.0 342:11.0 344:2.0 346:2.0 349:8.0 351:1.0 352:1.0 353:4.0 354:2.0 355:1.0 357:1.0 358:7.0 360:2.0 361:10.0 362:11.0 365:1.0 366:3.0 371:4.0 372:2.0 374:1.0 375:4.0 376:7.0 377:5.0 381:2.0 383:4.0 385:2.0 386:9.0 387:5.0 388:1.0 389:1.0 390:12.0 391:3.0 392:5.0 395:4.0 396:5.0 399:2.0 400:4.0 401:5.0 404:2.0 406:7.0 412:6.0 414:5.0 415:1.0 416:1.0 417:4.0 418:3.0 419:3.0 421:1.0 423:2.0 424:8.0 425:1.0 426:3.0 428:1.0 429:4.0 430:9.0 431:20.0 432:5.0 433:2.0 434:1.0 436:2.0 437:9.0 442:5.0 444:6.0 445:4.0 446:3.0 448:5.0 449:3.0 450:4.0 456:6.0 459:2.0 461:8.0 463:1.0 465:5.0 468:8.0 470:1.0 473:9.0 475:4.0 476:1.0 478:1.0 480:1.0 481:3.0 482:5.0 487:36.0 488:260.0 489:283.0 490:90.0 491:28.0 493:10.0 496:1.0 498:3.0	C02483	92729
gamma-glutamyl-valine	761021	345	227604	85:90.0 86:700.0 87:82.0 88:511.0 89:2199.0 90:73.0 92:6.0 94:155.0 95:767.0 96:33.0 98:249.0 99:410.0 100:1487.0 101:863.0 102:401.0 103:11168.0 104:860.0 105:365.0 107:197.0 108:124.0 109:77.0 110:39.0 111:77.0 112:189.0 113:414.0 114:1183.0 115:505.0 116:991.0 117:4166.0 118:382.0 119:125.0 121:96.0 122:61.0 123:287.0 124:33.0 125:110.0 126:30.0 128:2073.0 129:2049.0 130:653.0 131:511.0 132:374.0 133:2003.0 134:296.0 135:75.0 136:11.0 137:1483.0 138:388.0 139:270.0 140:427.0 141:158.0 142:1403.0 143:874.0 144:1009.0 145:277.0 146:1880.0 147:9404.0 148:966.0 149:461.0 150:94.0 151:78.0 152:58.0 153:143.0 154:173.0 155:330.0 156:4904.0 157:1177.0 158:1264.0 159:284.0 160:186.0 161:44.0 163:78.0 165:101.0 167:118.0 168:249.0 169:405.0 170:197.0 171:174.0 172:559.0 173:881.0 174:2574.0 175:371.0 176:101.0 180:84.0 181:191.0 182:80.0 183:275.0 184:93.0 185:469.0 186:809.0 187:256.0 188:229.0 189:733.0 190:178.0 191:193.0 192:30.0 193:169.0 194:40.0 195:47.0 196:95.0 197:1006.0 198:399.0 199:117.0 200:258.0 201:89.0 202:201.0 203:121.0 204:399.0 205:1409.0 206:174.0 208:60.0 209:38.0 210:53.0 212:39.0 213:355.0 214:160.0 215:75.0 216:187.0 217:3180.0 218:873.0 219:449.0 220:84.0 221:148.0 223:117.0 224:42.0 226:77.0 227:186.0 228:1403.0 229:798.0 230:512.0 231:182.0 232:225.0 233:68.0 234:19.0 237:2.0 238:13.0 239:87.0 240:29.0 241:108.0 242:63.0 243:409.0 244:258.0 245:178.0 246:91.0 247:21.0 248:24.0 249:13.0 251:28.0 253:54.0 254:84.0 255:467.0 256:1521.0 257:499.0 258:405.0 259:156.0 261:38.0 262:97.0 264:12.0 265:17.0 267:1.0 268:115.0 269:150.0 270:18.0 271:212.0 272:108.0 273:48.0 274:389.0 275:115.0 276:52.0 277:264.0 278:109.0 279:15.0 282:173.0 283:55.0 284:41.0 285:52.0 286:12.0 287:200.0 288:103.0 289:56.0 290:4.0 291:151.0 294:6.0 295:77.0 296:34.0 297:27.0 299:29.0 300:4.0 301:19.0 302:32.0 303:197.0 304:39.0 305:55.0 306:49.0 307:145.0 308:15.0 309:34.0 310:7.0 311:96.0 312:54.0 313:150.0 314:467.0 315:271.0 316:58.0 319:358.0 320:38.0 321:61.0 323:17.0 326:41.0 327:2.0 328:20.0 329:61.0 330:87.0 331:64.0 332:52.0 333:50.0 334:44.0 335:3.0 338:15.0 339:288.0 340:106.0 341:13.0 342:2.0 343:115.0 344:65.0 345:2375.0 346:923.0 347:255.0 348:63.0 349:3.0 356:31.0 357:68.0 358:39.0 359:34.0 361:1.0 362:39.0 369:34.0 370:198.0 371:135.0 372:66.0 373:73.0 374:12.0 375:144.0 376:26.0 383:12.0 384:8.0 387:66.0 390:9.0 392:2.0 395:10.0 399:9.0 400:7.0 401:110.0 402:37.0 403:30.0 404:17.0 405:20.0 406:15.0 416:17.0 418:7.0 422:24.0 428:18.0 429:245.0 430:78.0 431:67.0 432:71.0 433:205.0 434:48.0 435:28.0 436:20.0 437:2.0 438:12.0 440:3.0 447:100.0 448:66.0 449:2.0 454:3.0 461:2.0 477:20.0 478:12.0 489:6.0 491:2.0 492:8.0 493:29.0 495:2.0 499:3.0
galactose-6-phosphate	828457	387	200536	85:42.0 86:17.0 87:25.0 88:7.0 89:228.0 90:39.0 91:19.0 92:12.0 93:18.0 94:13.0 95:19.0 96:11.0 97:166.0 98:18.0 99:55.0 100:65.0 101:148.0 102:19.0 103:805.0 104:62.0 105:99.0 106:21.0 107:15.0 108:30.0 109:12.0 110:48.0 111:14.0 112:8.0 113:70.0 114:109.0 115:34.0 116:59.0 117:330.0 118:28.0 119:51.0 120:3.0 121:16.0 122:12.0 123:13.0 124:3.0 125:2.0 126:14.0 127:61.0 128:19.0 129:701.0 130:100.0 131:180.0 132:32.0 133:366.0 134:33.0 135:39.0 136:2.0 137:9.0 138:13.0 139:9.0 140:4.0 141:19.0 142:55.0 143:101.0 144:23.0 145:4.0 146:4.0 147:1301.0 148:214.0 149:150.0 150:26.0 151:24.0 152:22.0 153:22.0 154:12.0 155:38.0 156:23.0 157:73.0 158:9.0 159:19.0 160:1.0 161:33.0 162:11.0 163:15.0 164:9.0 165:11.0 166:19.0 167:9.0 168:7.0 169:152.0 170:48.0 171:38.0 172:22.0 173:39.0 174:14.0 175:52.0 176:13.0 177:14.0 178:11.0 179:17.0 180:4.0 181:35.0 182:7.0 183:26.0 185:12.0 186:11.0 187:7.0 188:18.0 189:159.0 190:59.0 191:425.0 192:71.0 193:34.0 194:11.0 195:21.0 196:9.0 197:9.0 198:18.0 199:1.0 200:7.0 201:14.0 202:19.0 203:18.0 204:606.0 205:256.0 206:66.0 207:79.0 208:32.0 210:23.0 211:104.0 212:13.0 213:8.0 214:4.0 215:15.0 216:14.0 217:584.0 218:137.0 219:55.0 220:19.0 221:23.0 222:9.0 223:13.0 224:7.0 225:11.0 226:3.0 227:19.0 228:2.0 229:19.0 230:16.0 231:34.0 232:23.0 233:48.0 234:12.0 235:4.0 236:6.0 237:6.0 238:2.0 239:3.0 240:6.0 241:13.0 242:14.0 243:63.0 244:27.0 245:18.0 246:2.0 247:13.0 248:4.0 249:4.0 250:2.0 251:1.0 252:9.0 253:9.0 254:3.0 255:8.0 256:16.0 257:9.0 258:17.0 259:99.0 260:27.0 261:9.0 262:79.0 263:30.0 264:16.0 265:7.0 266:8.0 267:4.0 268:2.0 269:13.0 270:19.0 271:62.0 272:19.0 273:11.0 274:43.0 275:9.0 276:6.0 277:19.0 278:9.0 279:13.0 280:11.0 281:7.0 282:1.0 283:8.0 284:2.0 285:27.0 286:6.0 287:7.0 288:3.0 289:4.0 290:3.0 291:36.0 292:9.0 293:14.0 294:1.0 296:8.0 297:8.0 298:12.0 299:233.0 300:62.0 301:35.0 302:12.0 303:4.0 304:9.0 305:46.0 306:28.0 307:57.0 308:14.0 309:25.0 312:1.0 313:11.0 314:21.0 315:75.0 316:36.0 317:33.0 318:9.0 319:68.0 320:11.0 321:18.0 322:9.0 323:7.0 324:4.0 327:4.0 328:4.0 329:11.0 330:4.0 331:79.0 332:44.0 333:30.0 334:19.0 335:13.0 336:4.0 338:3.0 339:22.0 340:17.0 341:9.0 342:12.0 343:7.0 344:6.0 345:25.0 346:7.0 347:14.0 348:2.0 349:2.0 350:11.0 351:7.0 353:9.0 354:2.0 355:14.0 356:7.0 357:65.0 358:25.0 359:11.0 360:9.0 361:59.0 362:41.0 363:13.0 364:4.0 365:7.0 367:9.0 368:4.0 369:4.0 370:32.0 371:12.0 372:8.0 373:1.0 374:3.0 375:1.0 376:1.0 379:4.0 381:4.0 382:7.0 383:9.0 384:6.0 385:13.0 386:21.0 387:206.0 388:91.0 389:50.0 390:9.0 391:8.0 392:4.0 393:9.0 394:1.0 395:3.0 397:9.0 398:4.0 401:4.0 402:3.0 403:4.0 404:4.0 405:4.0 406:7.0 407:1.0 408:7.0 409:6.0 410:9.0 411:2.0 412:9.0 415:4.0 417:6.0 418:1.0 419:7.0 420:7.0 421:32.0 422:18.0 423:4.0 424:1.0 425:4.0 427:4.0 428:2.0 430:9.0 431:12.0 432:4.0 433:3.0 434:9.0 435:1.0 436:7.0 437:3.0 438:9.0 439:6.0 440:4.0 441:1.0 443:3.0 444:9.0 446:3.0 447:7.0 448:4.0 450:11.0 451:7.0 452:4.0 453:3.0 454:4.0 456:14.0 457:8.0 458:13.0 459:12.0 460:3.0 461:9.0 463:3.0 464:3.0 465:4.0 466:14.0 467:7.0 468:14.0 469:4.0 470:4.0 471:7.0 472:7.0 473:7.0 474:4.0 475:4.0 476:17.0 477:4.0 478:8.0 479:6.0 480:4.0 481:4.0 482:4.0 483:3.0 484:3.0 485:4.0 486:14.0 487:2.0 489:4.0 490:12.0 491:12.0 492:3.0 493:11.0 494:14.0 495:3.0 496:2.0 497:4.0 498:9.0 499:6.0 500:2.0	C00446	99058
galactonic acid	692399	292	202883	85:299.0 86:123.0 87:407.0 88:187.0 89:955.0 90:63.0 91:21.0 94:42.0 95:4.0 96:13.0 97:219.0 98:282.0 99:269.0 100:80.0 101:958.0 102:1411.0 103:9809.0 104:998.0 105:492.0 106:38.0 107:64.0 108:48.0 109:18.0 111:156.0 112:41.0 113:285.0 114:73.0 115:369.0 116:323.0 117:5015.0 118:508.0 119:508.0 120:75.0 121:28.0 122:15.0 123:24.0 124:109.0 125:23.0 126:1.0 127:20.0 128:102.0 129:3962.0 130:1069.0 131:1733.0 132:291.0 133:3127.0 134:353.0 135:229.0 136:19.0 137:35.0 138:15.0 139:26.0 140:12.0 141:128.0 142:139.0 143:1877.0 144:513.0 145:495.0 146:192.0 147:17201.0 148:2796.0 149:1761.0 150:258.0 151:116.0 152:1.0 153:184.0 154:40.0 155:80.0 156:75.0 157:2351.0 158:440.0 159:687.0 160:104.0 161:242.0 162:62.0 163:299.0 164:41.0 165:77.0 166:19.0 168:40.0 169:425.0 170:94.0 171:315.0 172:98.0 173:116.0 174:80.0 175:348.0 176:89.0 177:171.0 178:22.0 179:3.0 180:6.0 181:20.0 182:15.0 183:14.0 184:10.0 185:40.0 186:16.0 187:57.0 188:19.0 189:2205.0 190:294.0 191:982.0 192:339.0 193:189.0 194:12.0 195:21.0 196:2.0 197:172.0 198:33.0 199:10.0 200:3.0 201:743.0 202:96.0 203:309.0 204:1556.0 205:4119.0 206:853.0 207:602.0 208:139.0 209:59.0 210:20.0 211:3.0 212:5.0 213:7.0 214:13.0 215:117.0 216:25.0 217:4998.0 218:1078.0 219:756.0 220:360.0 221:775.0 222:250.0 223:195.0 224:29.0 225:5.0 226:10.0 227:39.0 228:21.0 229:658.0 230:177.0 231:225.0 232:70.0 233:48.0 234:18.0 235:25.0 236:6.0 237:17.0 238:4.0 239:14.0 240:15.0 241:64.0 242:27.0 243:100.0 244:56.0 245:361.0 246:84.0 247:305.0 248:75.0 249:15.0 250:4.0 253:7.0 254:2.0 257:73.0 258:23.0 259:103.0 260:49.0 261:77.0 262:23.0 263:38.0 264:35.0 265:46.0 266:14.0 269:63.0 270:22.0 271:17.0 272:22.0 273:8.0 274:8.0 275:17.0 276:7.0 277:702.0 278:236.0 279:119.0 280:80.0 281:12.0 282:6.0 286:10.0 287:1.0 288:22.0 289:16.0 290:16.0 291:853.0 292:3860.0 293:1299.0 294:598.0 295:129.0 296:19.0 297:12.0 298:4.0 302:43.0 303:26.0 304:58.0 305:1646.0 306:646.0 307:548.0 308:172.0 309:51.0 310:13.0 311:78.0 312:29.0 313:36.0 314:3.0 315:59.0 316:18.0 317:37.0 318:76.0 319:1888.0 320:600.0 321:490.0 322:98.0 323:36.0 324:9.0 325:10.0 326:5.0 327:6.0 328:13.0 329:14.0 330:5.0 331:302.0 332:6.0 333:1272.0 334:450.0 335:203.0 336:50.0 337:24.0 338:19.0 339:2.0 340:2.0 341:5.0 343:29.0 344:8.0 345:209.0 346:63.0 347:24.0 348:6.0 349:16.0 350:3.0 351:5.0 352:18.0 353:19.0 354:72.0 355:8.0 356:4.0 357:5.0 358:20.0 359:384.0 360:123.0 361:58.0 362:11.0 363:4.0 364:6.0 365:11.0 366:6.0 367:3.0 368:81.0 369:80.0 370:30.0 371:11.0 372:3.0 379:30.0 380:21.0 381:13.0 382:2.0 384:14.0 385:10.0 386:5.0 387:4.0 388:3.0 389:23.0 390:9.0 391:1.0 392:34.0 393:39.0 394:39.0 395:1.0 396:6.0 397:10.0 399:11.0 400:11.0 401:3.0 402:3.0 403:6.0 404:7.0 405:55.0 406:75.0 407:48.0 408:25.0 409:5.0 410:11.0 411:3.0 413:6.0 415:9.0 416:3.0 418:4.0 419:14.0 420:50.0 421:21.0 422:18.0 423:61.0 424:18.0 425:17.0 426:6.0 427:10.0 428:4.0 429:2.0 430:5.0 432:44.0 433:269.0 434:147.0 435:195.0 436:88.0 437:15.0 438:14.0 440:5.0 441:10.0 442:6.0 443:4.0 444:10.0 445:3.0 446:3.0 447:7.0 448:12.0 449:1.0 452:6.0 453:5.0 455:1.0 456:6.0 457:2.0 458:1.0 459:10.0 460:4.0 461:10.0 463:1.0 465:10.0 467:6.0 468:9.0 470:12.0 472:6.0 474:2.0 475:11.0 476:7.0 477:5.0 478:6.0 479:2.0 480:5.0 481:4.0 482:4.0 484:4.0 485:10.0 486:3.0 487:10.0 488:4.0 489:10.0 492:3.0 493:1.0 494:7.0 495:1.0 496:1.0 497:7.0 498:13.0 499:10.0 500:3.0	C00880	128869
fumaric acid	390988	245	199198	86:137.0 87:847.0 88:59.0 89:12.0 91:3.0 92:46.0 94:3.0 96:13.0 97:11.0 98:108.0 99:48.0 101:132.0 103:6.0 105:15.0 106:12.0 107:6.0 108:15.0 109:11.0 110:20.0 113:71.0 114:4.0 115:416.0 116:20.0 117:28.0 118:40.0 119:20.0 121:2.0 124:1.0 126:5.0 127:112.0 128:83.0 129:11.0 130:58.0 131:37.0 132:15.0 133:600.0 134:87.0 135:46.0 141:33.0 142:42.0 143:1017.0 144:69.0 145:33.0 146:7.0 147:2997.0 148:417.0 149:390.0 150:18.0 151:23.0 152:2.0 153:10.0 155:322.0 156:43.0 157:149.0 158:7.0 159:10.0 163:1.0 164:1.0 170:20.0 171:59.0 173:43.0 183:3.0 185:4.0 190:3.0 193:2.0 194:6.0 195:6.0 199:5.0 201:38.0 202:4.0 203:13.0 209:16.0 210:6.0 211:6.0 212:4.0 213:2.0 214:3.0 215:18.0 216:3.0 217:164.0 218:15.0 219:17.0 220:2.0 221:2.0 222:1.0 223:4.0 225:1.0 226:1.0 228:15.0 229:3.0 231:4.0 232:10.0 233:6.0 234:4.0 235:4.0 236:3.0 237:9.0 238:2.0 239:1.0 240:1.0 242:9.0 244:1.0 245:3214.0 246:582.0 247:249.0 248:39.0 249:4.0 250:3.0 251:8.0 254:9.0 256:4.0 258:3.0 261:6.0 263:4.0 264:1.0 265:2.0 266:2.0 267:2.0 268:1.0 269:2.0 270:3.0 271:2.0 272:2.0 273:5.0 274:4.0 275:7.0 276:1.0 278:6.0 280:4.0 281:7.0 283:3.0 284:4.0 287:2.0 288:1.0 290:9.0 291:1.0 294:12.0 296:3.0 297:5.0 298:2.0 299:7.0 301:11.0 304:4.0 305:3.0 306:4.0 307:2.0 311:7.0 314:5.0 317:2.0 320:9.0 321:14.0 322:2.0 324:4.0 325:2.0 326:2.0 327:2.0 328:5.0 332:4.0 333:2.0 335:6.0 336:1.0 337:7.0 338:1.0 340:6.0 341:5.0 343:2.0 344:5.0 345:7.0 346:4.0 347:1.0 348:2.0 352:4.0 353:8.0 355:5.0 358:1.0 360:5.0 361:9.0 362:5.0 364:4.0 365:4.0 366:1.0 368:4.0 369:3.0 370:3.0 371:1.0 376:6.0 377:3.0 378:1.0 381:3.0 382:1.0 383:4.0 384:9.0 386:3.0 388:3.0 390:1.0 391:1.0 393:2.0 394:2.0 395:3.0 396:1.0 398:1.0 399:4.0 400:4.0 401:5.0 403:13.0 404:4.0 405:2.0 406:1.0 407:6.0 408:5.0 410:2.0 411:3.0 412:13.0 413:1.0 417:9.0 418:3.0 419:10.0 420:6.0 425:13.0 426:1.0 427:1.0 428:2.0 431:1.0 433:1.0 434:1.0 435:3.0 436:1.0 437:3.0 438:3.0 439:2.0 441:4.0 443:2.0 445:10.0 446:6.0 447:3.0 449:10.0 450:7.0 452:1.0 453:7.0 456:2.0 458:1.0 462:5.0 464:2.0 466:4.0 467:12.0 468:6.0 469:2.0 470:3.0 472:4.0 473:10.0 474:1.0 475:5.0 478:5.0 479:1.0 480:1.0 481:3.0 482:2.0 483:9.0 484:1.0 485:1.0 488:1.0 489:1.0 490:3.0 492:4.0 494:2.0 495:2.0 497:2.0 498:10.0 499:2.0 500:1.0	C00122	444972
fucose + rhamnose	577861	117	205102	85:162.0 86:172.0 87:161.0 88:13.0 89:1088.0 90:62.0 91:58.0 92:5.0 93:45.0 94:1.0 95:5.0 96:8.0 97:10.0 98:6.0 99:76.0 100:394.0 101:397.0 102:153.0 103:322.0 104:16.0 105:349.0 106:43.0 107:24.0 108:6.0 109:7.0 110:10.0 111:7.0 112:23.0 113:34.0 114:182.0 115:332.0 116:131.0 117:15411.0 118:1656.0 119:609.0 120:24.0 121:3.0 122:6.0 123:3.0 124:11.0 125:5.0 126:46.0 127:86.0 128:42.0 129:1026.0 130:408.0 131:1196.0 132:96.0 133:950.0 134:170.0 135:51.0 137:9.0 138:8.0 139:1.0 140:13.0 141:29.0 142:68.0 143:211.0 144:21.0 145:72.0 146:4.0 147:2285.0 148:393.0 149:328.0 150:16.0 151:18.0 152:1.0 153:9.0 154:9.0 155:12.0 156:13.0 157:8.0 158:39.0 159:25.0 160:1529.0 161:449.0 162:83.0 163:95.0 164:8.0 165:4.0 166:9.0 167:6.0 168:5.0 169:2.0 170:5.0 171:19.0 172:50.0 173:41.0 174:26.0 175:12.0 176:5.0 177:11.0 178:2.0 180:6.0 182:20.0 183:10.0 184:2.0 185:3.0 186:16.0 187:1.0 188:11.0 189:107.0 190:44.0 191:159.0 192:22.0 193:20.0 194:3.0 195:2.0 196:3.0 197:11.0 198:6.0 199:11.0 200:17.0 201:107.0 202:10.0 203:128.0 204:194.0 206:9.0 207:4.0 208:7.0 209:4.0 210:4.0 211:9.0 212:24.0 213:4.0 214:18.0 215:13.0 216:52.0 218:13.0 219:249.0 220:56.0 221:40.0 222:4.0 223:6.0 224:6.0 225:5.0 226:4.0 227:12.0 228:31.0 229:3.0 230:13.0 231:126.0 232:51.0 233:109.0 234:52.0 235:7.0 236:2.0 237:1.0 238:5.0 239:5.0 240:5.0 241:1.0 242:7.0 244:35.0 245:21.0 246:22.0 247:5.0 248:3.0 249:4.0 250:18.0 251:3.0 252:2.0 253:4.0 254:4.0 255:13.0 256:8.0 257:2.0 258:10.0 259:3.0 260:4.0 261:4.0 262:14.0 263:12.0 264:4.0 265:1.0 266:7.0 267:5.0 268:7.0 270:15.0 271:4.0 272:18.0 274:22.0 275:9.0 276:6.0 277:298.0 278:85.0 279:45.0 280:11.0 281:3.0 282:1.0 284:5.0 285:4.0 286:4.0 287:4.0 288:4.0 289:6.0 290:15.0 291:34.0 292:4.0 293:11.0 294:14.0 295:1.0 296:4.0 298:4.0 299:5.0 300:5.0 301:4.0 302:4.0 303:1.0 304:1.0 305:34.0 306:1.0 311:5.0 312:1.0 313:3.0 314:2.0 315:7.0 316:15.0 317:3.0 318:10.0 321:77.0 322:30.0 323:28.0 324:1.0 325:2.0 327:2.0 328:10.0 329:6.0 330:2.0 331:1.0 332:1.0 333:7.0 334:6.0 335:11.0 336:3.0 337:4.0 338:6.0 339:8.0 340:9.0 341:9.0 342:18.0 343:5.0 344:21.0 345:16.0 346:9.0 347:7.0 348:9.0 349:8.0 350:5.0 351:1.0 352:9.0 353:4.0 354:3.0 355:2.0 356:2.0 357:1.0 358:20.0 359:13.0 360:4.0 361:10.0 362:19.0 363:4.0 364:14.0 365:9.0 366:7.0 367:3.0 368:1.0 369:7.0 370:4.0 371:4.0 372:18.0 373:6.0 374:2.0 375:4.0 376:4.0 377:10.0 379:5.0 380:2.0 381:9.0 382:4.0 383:5.0 384:1.0 385:2.0 386:13.0 387:2.0 388:13.0 389:11.0 390:5.0 391:6.0 393:10.0 394:5.0 395:8.0 397:7.0 398:5.0 399:9.0 400:7.0 401:4.0 402:7.0 403:14.0 404:14.0 405:10.0 406:21.0 407:7.0 409:1.0 410:4.0 411:7.0 412:8.0 413:3.0 414:7.0 415:1.0 416:3.0 417:5.0 418:2.0 419:10.0 420:14.0 421:6.0 423:11.0 424:6.0 425:1.0 426:4.0 427:3.0 428:7.0 429:4.0 430:12.0 431:13.0 432:11.0 433:3.0 434:3.0 435:2.0 436:8.0 437:4.0 438:9.0 439:6.0 440:9.0 441:13.0 442:5.0 443:2.0 444:4.0 445:6.0 446:15.0 447:5.0 448:4.0 449:1.0 450:13.0 451:13.0 452:25.0 453:6.0 454:10.0 455:10.0 456:9.0 457:7.0 458:2.0 459:10.0 460:12.0 462:10.0 463:9.0 464:4.0 465:12.0 466:1.0 467:22.0 468:9.0 469:5.0 470:13.0 471:12.0 472:3.0 473:4.0 474:8.0 475:17.0 477:5.0 478:23.0 479:6.0 480:3.0 481:5.0 482:3.0 483:5.0 484:12.0 485:7.0 486:10.0 487:15.0 488:3.0 489:9.0 490:7.0 491:6.0 492:8.0 494:9.0 495:3.0 496:9.0 497:7.0 499:1.0 500:5.0	C01018	94270
fucose	584612	117	205106	85:35.0 86:38.0 89:484.0 90:12.0 91:42.0 92:19.0 93:42.0 99:1.0 100:115.0 101:27.0 102:31.0 103:424.0 104:16.0 105:62.0 106:21.0 107:9.0 113:2.0 115:44.0 116:12.0 117:4625.0 118:363.0 119:149.0 120:2.0 124:1.0 126:23.0 127:58.0 129:205.0 130:139.0 131:393.0 132:19.0 133:248.0 134:82.0 135:11.0 137:1.0 138:7.0 140:5.0 142:6.0 147:740.0 148:170.0 149:69.0 150:2.0 152:2.0 154:4.0 158:7.0 159:7.0 160:255.0 161:119.0 162:20.0 163:31.0 164:4.0 165:3.0 167:6.0 169:1.0 172:5.0 173:8.0 174:2.0 177:12.0 179:5.0 180:7.0 182:1.0 183:2.0 184:3.0 186:2.0 187:1.0 188:7.0 189:32.0 190:2.0 191:44.0 193:7.0 195:1.0 198:3.0 201:20.0 202:3.0 203:13.0 204:54.0 205:17.0 207:10.0 208:2.0 210:5.0 212:1.0 214:8.0 215:1.0 217:43.0 218:4.0 219:73.0 220:15.0 221:5.0 224:1.0 225:3.0 226:1.0 227:3.0 228:2.0 230:1.0 231:24.0 232:2.0 233:33.0 234:25.0 235:5.0 237:2.0 238:5.0 239:2.0 240:5.0 241:2.0 244:3.0 245:5.0 246:2.0 249:6.0 250:6.0 251:12.0 252:1.0 253:1.0 257:1.0 259:1.0 260:3.0 262:1.0 264:5.0 268:1.0 269:7.0 270:5.0 271:8.0 272:1.0 273:4.0 274:1.0 275:2.0 276:2.0 277:70.0 278:21.0 279:4.0 280:1.0 283:3.0 284:1.0 285:7.0 286:2.0 288:5.0 290:2.0 291:7.0 293:3.0 294:3.0 295:2.0 298:3.0 299:6.0 302:2.0 304:2.0 305:8.0 307:2.0 310:2.0 311:5.0 312:11.0 313:1.0 314:2.0 315:2.0 316:3.0 317:4.0 318:1.0 320:2.0 321:20.0 322:2.0 323:5.0 327:4.0 328:11.0 329:4.0 335:3.0 336:2.0 337:4.0 338:11.0 340:1.0 341:2.0 342:5.0 343:4.0 344:3.0 345:4.0 346:1.0 348:5.0 349:1.0 350:4.0 351:7.0 352:1.0 354:1.0 357:3.0 358:7.0 359:4.0 360:2.0 361:4.0 362:1.0 364:17.0 365:2.0 366:9.0 367:2.0 368:2.0 369:1.0 370:3.0 372:17.0 373:1.0 376:6.0 377:5.0 379:1.0 380:3.0 381:6.0 383:4.0 385:2.0 387:2.0 388:7.0 389:4.0 391:2.0 392:5.0 393:3.0 397:6.0 398:1.0 399:9.0 400:2.0 403:7.0 404:2.0 405:4.0 406:2.0 408:2.0 409:6.0 411:6.0 412:2.0 413:6.0 415:1.0 417:3.0 418:6.0 419:3.0 420:6.0 422:4.0 423:2.0 424:3.0 425:1.0 426:3.0 427:4.0 428:1.0 429:3.0 430:4.0 431:5.0 432:11.0 433:4.0 435:3.0 436:6.0 438:5.0 440:5.0 441:8.0 443:2.0 446:3.0 447:5.0 449:1.0 450:3.0 451:15.0 454:5.0 455:3.0 456:9.0 457:4.0 459:2.0 460:5.0 462:8.0 463:1.0 464:3.0 465:6.0 467:3.0 468:2.0 470:7.0 471:7.0 472:6.0 473:2.0 474:6.0 475:12.0 476:1.0 477:2.0 478:16.0 479:7.0 482:8.0 483:5.0 485:1.0 486:3.0 487:2.0 489:17.0 490:3.0 491:4.0 495:2.0 496:14.0 497:4.0 499:4.0 500:1.0	C01019	94270
fructose	642325	307	199181	85:1220.0 86:424.0 87:606.0 88:397.0 89:7181.0 90:605.0 91:361.0 92:86.0 93:302.0 94:331.0 95:2557.0 96:951.0 97:766.0 98:230.0 99:313.0 100:934.0 101:1387.0 102:438.0 103:30670.0 104:2909.0 105:2036.0 106:145.0 107:150.0 108:68.0 109:659.0 110:432.0 111:396.0 112:90.0 113:512.0 114:3605.0 115:802.0 116:614.0 117:4698.0 118:517.0 119:804.0 120:64.0 121:46.0 122:53.0 123:929.0 124:434.0 125:84.0 126:232.0 127:175.0 128:265.0 129:2898.0 130:578.0 131:1623.0 132:242.0 133:4204.0 134:567.0 135:316.0 136:21.0 137:146.0 138:92.0 139:18.0 140:48.0 141:94.0 142:352.0 143:501.0 144:127.0 145:221.0 146:70.0 147:13871.0 148:2146.0 149:1434.0 150:143.0 151:100.0 152:71.0 153:43.0 154:57.0 155:37.0 156:125.0 157:507.0 158:163.0 159:132.0 160:65.0 161:60.0 162:7.0 163:372.0 164:64.0 165:55.0 166:46.0 167:16.0 168:80.0 169:44.0 170:115.0 171:39.0 172:515.0 173:688.0 174:204.0 175:303.0 176:54.0 177:116.0 178:27.0 179:58.0 180:81.0 181:35.0 182:42.0 183:34.0 184:41.0 185:50.0 186:89.0 187:33.0 189:1511.0 190:338.0 191:1094.0 192:160.0 193:114.0 194:10.0 195:22.0 196:61.0 197:18.0 198:151.0 199:42.0 200:69.0 201:346.0 202:343.0 203:209.0 204:1091.0 205:1672.0 206:311.0 207:284.0 208:41.0 209:13.0 210:9.0 212:14.0 213:10.0 214:86.0 215:66.0 216:196.0 217:12752.0 218:2699.0 219:1158.0 220:155.0 221:350.0 222:80.0 223:42.0 224:12.0 225:14.0 226:11.0 227:10.0 228:28.0 229:55.0 230:109.0 231:250.0 232:86.0 233:48.0 234:19.0 235:2.0 236:6.0 237:17.0 238:7.0 239:2.0 240:51.0 241:8.0 242:41.0 243:49.0 244:197.0 245:118.0 246:87.0 247:31.0 248:21.0 249:12.0 250:9.0 251:4.0 252:11.0 253:9.0 254:29.0 255:34.0 256:86.0 257:22.0 258:36.0 259:17.0 260:43.0 261:23.0 262:654.0 263:328.0 264:96.0 265:64.0 266:11.0 267:12.0 268:51.0 269:26.0 270:54.0 271:38.0 272:27.0 273:9.0 274:13.0 275:28.0 276:91.0 277:796.0 278:350.0 279:137.0 280:52.0 281:11.0 282:1.0 283:4.0 284:5.0 285:6.0 286:15.0 287:3.0 288:65.0 289:21.0 290:29.0 291:155.0 292:40.0 293:16.0 294:6.0 295:8.0 296:2.0 297:4.0 300:31.0 301:7.0 302:43.0 303:102.0 304:33.0 305:97.0 306:102.0 307:3616.0 308:1116.0 309:504.0 310:107.0 311:36.0 312:4.0 313:3.0 314:4.0 315:6.0 316:11.0 317:9.0 318:29.0 319:116.0 320:45.0 321:7.0 324:4.0 326:5.0 327:13.0 328:9.0 329:6.0 330:47.0 331:27.0 332:40.0 333:84.0 334:90.0 335:136.0 336:102.0 337:40.0 338:10.0 339:8.0 340:6.0 341:5.0 342:2.0 343:14.0 344:12.0 345:31.0 346:8.0 349:5.0 350:36.0 351:5.0 352:5.0 353:1.0 354:9.0 355:6.0 356:10.0 357:6.0 358:12.0 359:26.0 360:17.0 361:4.0 362:6.0 363:14.0 364:336.0 365:135.0 366:62.0 367:15.0 371:1.0 374:13.0 375:9.0 376:28.0 377:22.0 378:5.0 379:3.0 383:9.0 384:1.0 385:4.0 386:1.0 388:1.0 389:12.0 390:20.0 391:9.0 392:17.0 393:4.0 394:5.0 396:2.0 397:6.0 398:2.0 399:2.0 400:10.0 401:3.0 402:11.0 403:11.0 404:9.0 405:3.0 406:7.0 407:2.0 408:5.0 410:1.0 412:9.0 414:4.0 417:2.0 418:7.0 419:4.0 420:6.0 421:5.0 423:4.0 424:4.0 425:2.0 427:10.0 428:14.0 432:14.0 433:18.0 434:15.0 435:9.0 436:3.0 437:8.0 441:4.0 442:1.0 443:4.0 444:9.0 445:1.0 446:4.0 447:4.0 448:3.0 449:7.0 452:6.0 453:3.0 454:4.0 455:11.0 458:1.0 460:11.0 462:1.0 464:18.0 465:6.0 466:11.0 467:18.0 469:9.0 472:2.0 475:3.0 476:2.0 477:4.0 479:6.0 482:2.0 483:10.0 484:2.0 485:2.0 486:1.0 487:5.0 488:9.0 489:5.0 490:4.0 491:9.0 492:6.0 494:3.0 495:2.0 496:8.0 499:9.0 500:6.0	C00095	5984
ethanolamine	340837	174	203219	85:449.0 86:33671.0 87:4708.0 88:2060.0 89:2302.0 90:374.0 93:230.0 94:42.0 95:205.0 96:241.0 97:489.0 98:286.0 99:98.0 100:30297.0 101:4186.0 102:2415.0 103:6732.0 104:1252.0 105:2984.0 106:409.0 107:1706.0 108:156.0 109:555.0 110:143.0 111:110.0 112:44.0 113:897.0 114:3279.0 115:6975.0 117:6759.0 118:1009.0 119:4659.0 120:766.0 121:2594.0 122:359.0 123:1198.0 124:108.0 125:94.0 126:176.0 127:451.0 128:69.0 129:889.0 130:4843.0 131:6841.0 133:26876.0 134:4079.0 135:7291.0 136:862.0 137:3710.0 138:495.0 139:466.0 140:19.0 141:137.0 142:48.0 143:145.0 144:408.0 145:630.0 146:296.0 147:17843.0 148:3195.0 149:1856.0 150:345.0 151:3238.0 152:425.0 153:643.0 154:71.0 155:26.0 156:36.0 157:8.0 158:390.0 159:31.0 160:116.0 161:216.0 162:51.0 163:636.0 164:172.0 165:1486.0 166:319.0 167:1404.0 168:185.0 169:145.0 170:28.0 171:120.0 172:1179.0 173:291.0 174:59701.0 175:11157.0 176:4832.0 177:1444.0 178:367.0 179:947.0 180:191.0 181:3603.0 182:586.0 183:1334.0 184:263.0 185:125.0 186:50.0 187:113.0 188:669.0 189:1335.0 190:407.0 191:4869.0 192:1026.0 193:5531.0 194:1131.0 195:1493.0 196:279.0 197:412.0 198:91.0 199:61.0 200:39.0 201:19.0 202:47.0 203:195.0 204:222.0 205:1987.0 206:275.0 207:4566.0 208:1052.0 209:884.0 210:303.0 211:9675.0 212:1589.0 213:952.0 214:115.0 215:57.0 217:53.0 221:489.0 222:136.0 223:115.0 224:50.0 225:3129.0 226:618.0 227:959.0 228:162.0 229:37.0 230:11.0 236:4.0 237:29.0 238:18.0 239:80.0 240:24.0 241:34.0 242:18.0 243:6.0 244:6.0 245:12.0 246:16.0 247:2.0 248:3.0 250:5.0 251:13.0 252:33.0 253:275.0 254:76.0 255:241.0 256:83.0 257:39.0 258:27.0 260:7.0 262:789.0 263:207.0 264:108.0 266:15.0 267:271.0 268:91.0 269:406.0 270:105.0 271:67.0 272:28.0 273:17.0 274:4.0 275:24.0 276:24.0 277:24.0 278:31.0 279:11.0 280:13.0 281:3.0 282:47.0 283:2730.0 284:809.0 285:513.0 286:95.0 287:30.0 288:8.0 289:9.0 290:12.0 291:16.0 292:10.0 294:6.0 296:12.0 297:52.0 298:723.0 299:39074.0 300:10951.0 301:6334.0 302:1255.0 303:403.0 304:76.0 305:50.0 306:46.0 307:53.0 308:54.0 309:56.0 310:49.0 311:23.0 312:6.0 313:1.0 314:6549.0 315:1895.0 316:1080.0 317:225.0 318:63.0 319:18.0 320:10.0 321:10.0 322:11.0 323:7.0 326:21.0 327:15.0 328:19.0 329:31.0 331:3.0 334:12.0 335:18.0 336:9.0 337:8.0 338:3.0 343:18.0 345:2.0 346:14.0 347:10.0 349:5.0 351:1.0 353:9.0 356:1.0 357:1.0 358:1.0 362:12.0 363:5.0 366:1.0 367:2.0 368:9.0 369:1.0 373:4.0 377:27.0 379:7.0 380:6.0 382:3.0 385:7.0 386:2.0 391:8.0 392:1.0 393:18.0 395:1.0 396:4.0 399:10.0 400:2.0 401:3.0 403:1.0 408:4.0 410:15.0 412:3.0 414:1.0 415:1.0 417:7.0 421:6.0 424:4.0 425:3.0 426:20.0 427:6.0 429:1.0 430:2.0 433:10.0 438:7.0 439:1.0 442:8.0 443:11.0 444:14.0 445:2.0 446:13.0 448:6.0 449:5.0 450:1.0 451:8.0 454:5.0 456:3.0 460:4.0 463:12.0 465:8.0 466:12.0 467:8.0 469:2.0 473:1.0 474:2.0 482:2.0 483:4.0 487:7.0 489:7.0 491:7.0 494:2.0 499:5.0	C00189	700
erythritol	471274	205	200514	85:484.0 86:98.0 87:344.0 88:306.0 89:1360.0 90:159.0 91:1305.0 92:413.0 93:938.0 94:98.0 95:309.0 96:42.0 97:75.0 98:38.0 99:347.0 100:100.0 101:2368.0 102:343.0 103:8246.0 104:765.0 105:496.0 106:52.0 107:192.0 108:40.0 110:104.0 111:112.0 112:29.0 113:239.0 114:41.0 115:619.0 116:1778.0 117:5935.0 118:641.0 119:528.0 120:67.0 121:66.0 122:10.0 123:18.0 124:5.0 125:13.0 126:37.0 127:162.0 128:18.0 129:2043.0 130:529.0 131:1448.0 132:223.0 133:3300.0 134:701.0 135:322.0 136:39.0 137:41.0 138:27.0 139:27.0 140:19.0 141:109.0 142:52.0 143:432.0 144:83.0 145:159.0 146:28.0 147:12875.0 148:2074.0 149:1350.0 150:169.0 151:144.0 152:11.0 153:18.0 154:17.0 155:24.0 156:40.0 157:51.0 158:13.0 159:67.0 160:14.0 161:66.0 162:29.0 163:124.0 164:20.0 165:27.0 166:13.0 168:8.0 169:5.0 170:20.0 171:69.0 172:11.0 173:49.0 174:39.0 175:330.0 176:92.0 177:191.0 178:38.0 179:36.0 181:2.0 182:4.0 183:7.0 184:70.0 185:16.0 186:16.0 187:19.0 188:3.0 189:1992.0 190:441.0 191:1426.0 192:295.0 193:156.0 194:35.0 195:3.0 197:12.0 198:11.0 199:12.0 200:14.0 201:11.0 202:10.0 203:181.0 204:1779.0 205:3147.0 206:693.0 207:373.0 208:87.0 209:34.0 210:9.0 211:22.0 215:148.0 216:41.0 217:5388.0 218:1109.0 219:529.0 220:55.0 221:363.0 222:104.0 223:61.0 224:15.0 229:7.0 230:33.0 231:177.0 232:65.0 233:148.0 234:39.0 235:8.0 236:7.0 237:15.0 238:6.0 239:6.0 240:7.0 241:2.0 242:6.0 243:2.0 244:3.0 245:105.0 246:26.0 247:39.0 248:38.0 249:17.0 250:2.0 251:6.0 252:4.0 254:11.0 255:8.0 256:13.0 257:9.0 258:22.0 260:19.0 261:12.0 262:3.0 263:36.0 264:11.0 265:30.0 266:6.0 268:1.0 269:4.0 270:11.0 271:14.0 272:18.0 273:6.0 274:21.0 275:20.0 276:7.0 277:177.0 278:54.0 279:51.0 280:16.0 281:18.0 282:3.0 283:2.0 284:2.0 285:16.0 286:24.0 287:20.0 288:19.0 289:6.0 290:3.0 291:36.0 292:35.0 293:339.0 294:100.0 295:30.0 296:17.0 297:13.0 299:8.0 300:11.0 301:10.0 302:9.0 303:18.0 304:11.0 305:85.0 306:47.0 307:539.0 308:169.0 309:95.0 310:24.0 311:7.0 312:7.0 313:12.0 314:25.0 315:4.0 316:5.0 317:1.0 318:4.0 319:6.0 320:173.0 321:57.0 322:41.0 323:8.0 324:6.0 325:6.0 326:3.0 329:13.0 330:5.0 331:3.0 332:12.0 333:2.0 334:4.0 336:6.0 338:8.0 339:1.0 341:11.0 342:5.0 343:8.0 345:16.0 346:12.0 347:12.0 348:14.0 349:7.0 350:1.0 352:11.0 353:19.0 355:6.0 356:13.0 357:9.0 358:5.0 359:10.0 360:3.0 361:9.0 362:14.0 363:25.0 364:20.0 365:27.0 366:8.0 367:16.0 368:20.0 369:10.0 370:13.0 372:9.0 373:23.0 374:12.0 375:14.0 376:5.0 377:11.0 378:12.0 379:8.0 380:23.0 381:18.0 382:23.0 383:17.0 384:19.0 385:8.0 386:3.0 387:3.0 388:3.0 389:3.0 390:13.0 391:3.0 392:18.0 393:6.0 394:3.0 395:12.0 396:20.0 397:8.0 398:12.0 399:22.0 400:16.0 401:9.0 402:5.0 403:3.0 404:10.0 405:4.0 406:6.0 407:14.0 408:11.0 409:8.0 410:11.0 411:11.0 412:22.0 413:18.0 414:4.0 415:26.0 416:13.0 417:5.0 418:8.0 419:15.0 420:8.0 421:10.0 422:14.0 423:1.0 424:7.0 426:3.0 427:12.0 428:17.0 429:7.0 430:19.0 431:21.0 432:14.0 433:10.0 434:21.0 435:19.0 436:11.0 437:1.0 438:13.0 439:7.0 440:15.0 441:13.0 442:6.0 443:24.0 444:7.0 445:15.0 446:14.0 447:10.0 448:16.0 449:4.0 450:21.0 451:7.0 453:8.0 454:8.0 455:10.0 456:16.0 457:6.0 458:12.0 459:28.0 460:19.0 461:13.0 462:15.0 463:15.0 464:16.0 465:13.0 466:13.0 467:10.0 468:8.0 469:9.0 470:15.0 471:26.0 472:18.0 473:14.0 474:10.0 475:4.0 476:5.0 477:11.0 478:10.0 479:2.0 480:7.0 481:11.0 482:4.0 483:8.0 484:16.0 485:13.0 486:25.0 487:9.0 488:13.0 489:12.0 490:14.0 491:17.0 492:14.0 493:7.0 494:5.0 495:6.0 496:9.0 497:6.0 498:18.0 499:9.0 500:3.0	C00503	222285
dodecanol	508488	243	218955	85:848.0 86:96.0 87:260.0 88:204.0 89:2162.0 90:175.0 91:343.0 94:34.0 95:202.0 97:2317.0 98:257.0 99:368.0 100:84.0 101:1119.0 102:69.0 103:2233.0 104:130.0 105:39.0 107:2.0 109:13.0 110:1185.0 111:1111.0 112:146.0 113:110.0 114:323.0 115:439.0 116:10.0 117:95.0 118:230.0 119:2.0 120:1.0 121:2.0 123:4.0 125:109.0 128:17.0 129:491.0 130:34.0 132:6.0 133:12.0 134:68.0 136:3.0 140:30.0 142:6.0 143:58.0 146:6.0 147:362.0 148:3.0 149:51.0 155:51.0 156:122.0 157:4.0 158:54.0 159:2.0 160:69.0 167:5.0 168:7.0 169:2.0 170:24.0 171:39.0 172:41.0 173:17.0 174:2.0 181:1.0 183:1.0 185:10.0 186:17.0 188:3.0 189:2.0 191:1393.0 192:175.0 193:4.0 198:102.0 199:10.0 200:87.0 201:12.0 203:170.0 204:12.0 217:109.0 223:4.0 228:147.0 229:2.0 241:1.0 243:2233.0 244:434.0 245:91.0 246:2.0 253:3.0 256:4.0 258:4.0 259:13.0 284:11.0 285:5.0 290:25.0 313:4.0 314:1.0 332:1.0 339:1.0	C02277	8193
dihydro-3-coumaric acid	583527	205	275091	85:665.0 86:52.0 88:1430.0 89:279.0 90:100.0 91:486.0 92:56.0 93:325.0 94:17.0 95:757.0 96:210.0 97:1352.0 98:993.0 99:91.0 100:39.0 101:2120.0 102:124.0 103:243.0 104:80.0 105:526.0 106:59.0 107:135.0 108:2.0 109:191.0 110:29.0 111:417.0 112:90.0 113:26.0 115:751.0 116:217.0 117:119.0 118:17.0 119:51.0 120:8.0 121:139.0 122:13.0 123:35.0 124:61.0 125:157.0 127:32.0 128:73.0 129:1254.0 130:169.0 131:191.0 133:69.0 135:307.0 136:53.0 137:77.0 139:12.0 140:170.0 141:27.0 143:3421.0 144:75.0 145:43.0 146:24.0 147:431.0 148:72.0 149:366.0 150:33.0 151:205.0 152:33.0 153:21.0 157:700.0 159:4.0 161:226.0 162:35.0 163:164.0 164:56.0 165:38.0 166:84.0 171:259.0 173:20.0 174:24.0 175:96.0 176:11.0 177:1348.0 178:207.0 179:320.0 180:46.0 181:3.0 185:475.0 186:12.0 187:96.0 188:24.0 189:40.0 191:10.0 192:2973.0 193:883.0 194:198.0 195:15.0 199:1273.0 200:50.0 203:69.0 204:34.0 205:3454.0 206:522.0 207:111.0 211:412.0 213:207.0 220:28.0 221:43.0 227:2.0 229:10.0 242:347.0 249:1.0 251:7.0 273:9.0 295:2.0 296:10.0 309:3.0 310:458.0 311:112.0 312:19.0 317:3.0 342:3.0 455:6.0 461:7.0 473:3.0 483:2.0	C11457	91
cytidine-5'-diphosphate	861380	217	203807	85:43.0 86:41.0 87:58.0 88:3.0 89:197.0 90:17.0 92:18.0 93:2.0 95:18.0 96:22.0 97:63.0 99:390.0 100:98.0 101:229.0 102:37.0 103:1297.0 104:91.0 105:32.0 107:3.0 110:3.0 111:25.0 112:24.0 113:147.0 114:9.0 115:260.0 116:62.0 117:176.0 119:5.0 121:4.0 124:10.0 125:11.0 126:51.0 127:43.0 128:5.0 129:487.0 130:65.0 131:180.0 132:3.0 133:431.0 134:54.0 135:9.0 136:1.0 137:11.0 138:22.0 140:44.0 141:16.0 142:26.0 143:177.0 144:9.0 145:54.0 146:10.0 147:937.0 148:237.0 149:184.0 151:5.0 153:98.0 154:22.0 156:18.0 157:62.0 158:5.0 159:5.0 160:7.0 163:42.0 164:18.0 165:19.0 168:55.0 169:760.0 170:123.0 171:73.0 172:18.0 173:12.0 174:23.0 175:3.0 177:7.0 179:3.0 180:1.0 183:68.0 185:137.0 186:1.0 187:9.0 189:82.0 190:23.0 191:192.0 192:23.0 195:2.0 196:9.0 197:7.0 198:10.0 199:3.0 200:3.0 201:10.0 202:4.0 203:36.0 204:25.0 207:34.0 211:66.0 212:8.0 213:92.0 214:14.0 215:67.0 216:10.0 217:2006.0 218:455.0 219:197.0 220:32.0 222:5.0 223:9.0 226:38.0 227:5.0 228:2.0 229:17.0 230:84.0 231:59.0 232:4.0 233:12.0 234:2.0 235:6.0 236:10.0 238:21.0 239:38.0 240:3.0 241:13.0 242:17.0 243:236.0 244:49.0 245:111.0 246:29.0 247:20.0 248:4.0 250:6.0 253:8.0 254:5.0 255:3.0 257:25.0 258:11.0 259:332.0 260:80.0 261:32.0 262:3.0 263:5.0 265:34.0 267:5.0 269:11.0 270:1.0 271:21.0 272:1.0 273:3.0 277:6.0 278:4.0 280:24.0 283:8.0 285:4.0 287:6.0 288:7.0 289:10.0 291:4.0 293:5.0 294:3.0 298:5.0 299:43.0 300:10.0 301:8.0 302:7.0 303:9.0 305:1.0 306:5.0 307:7.0 310:6.0 311:17.0 314:3.0 315:35.0 316:19.0 317:18.0 319:10.0 320:18.0 321:5.0 323:5.0 324:9.0 329:12.0 330:6.0 331:5.0 332:8.0 333:3.0 334:5.0 336:8.0 337:7.0 338:4.0 344:2.0 345:7.0 346:2.0 347:4.0 348:5.0 349:11.0 350:2.0 351:1.0 352:8.0 353:5.0 354:4.0 357:6.0 358:1.0 359:3.0 361:4.0 364:2.0 367:2.0 368:8.0 370:18.0 371:8.0 372:9.0 375:11.0 377:8.0 378:6.0 379:4.0 381:12.0 382:1.0 383:5.0 384:1.0 388:16.0 390:11.0 391:9.0 392:4.0 393:3.0 394:5.0 397:8.0 398:2.0 401:7.0 403:12.0 404:3.0 406:2.0 407:6.0 410:11.0 411:2.0 412:5.0 413:2.0 415:18.0 417:4.0 419:11.0 420:11.0 421:2.0 423:2.0 424:3.0 425:8.0 427:1.0 428:6.0 433:6.0 436:1.0 437:2.0 438:1.0 439:6.0 440:8.0 441:10.0 442:9.0 444:6.0 445:2.0 446:14.0 447:5.0 448:2.0 449:12.0 450:6.0 451:11.0 452:7.0 453:14.0 454:7.0 455:1.0 456:6.0 457:1.0 458:2.0 459:2.0 460:18.0 461:16.0 463:13.0 470:3.0 474:21.0 475:3.0 478:7.0 479:3.0 481:1.0 482:5.0 486:2.0 487:4.0 488:1.0 490:9.0 492:10.0 493:1.0 495:18.0 497:1.0 498:5.0 499:6.0 500:11.0	C00112	290
cystine	804143	218	223490	86:679.0 87:225.0 88:10.0 90:102.0 91:35.0 98:43.0 100:9221.0 101:1180.0 102:559.0 103:367.0 105:127.0 106:13.0 113:26.0 114:903.0 115:2311.0 116:1566.0 117:381.0 118:111.0 120:264.0 124:51.0 128:36.0 129:197.0 130:564.0 131:766.0 132:2303.0 133:762.0 134:35.0 142:2.0 143:4.0 144:434.0 145:1.0 146:13004.0 147:7071.0 148:5452.0 149:882.0 150:228.0 158:81.0 159:51.0 160:302.0 172:336.0 173:30.0 174:306.0 176:30.0 178:975.0 179:112.0 180:124.0 187:8.0 188:557.0 190:62.0 197:62.0 202:122.0 203:268.0 204:264.0 209:19.0 212:9.0 216:834.0 217:209.0 218:13260.0 219:2819.0 220:1851.0 221:126.0 222:149.0 223:13.0 224:29.0 231:63.0 232:1491.0 233:300.0 234:134.0 237:2.0 248:168.0 249:244.0 250:109.0 251:30.0 254:29.0 260:189.0 261:27.0 262:20.0 264:1186.0 265:481.0 266:2473.0 267:487.0 268:304.0 269:52.0 277:6.0 281:41.0 288:146.0 289:120.0 290:21.0 291:66.0 292:46.0 293:15.0 294:4.0 296:234.0 297:716.0 298:165.0 299:117.0 318:13.0 321:7.0 322:56.0 337:5.0 338:85.0 339:31.0 341:27.0 383:17.0 385:9.0 410:45.0 411:779.0 412:277.0 413:175.0 414:18.0 426:9.0 482:12.0	C00491	67678
cysteine-glycine	715639	220	227594	86:555.0 88:246.0 91:545.0 98:58.0 100:2576.0 101:711.0 102:497.0 106:180.0 111:45.0 114:75.0 115:246.0 116:1217.0 117:850.0 118:37.0 120:19.0 127:7.0 128:7.0 129:276.0 130:700.0 132:1267.0 134:167.0 140:83.0 141:169.0 142:388.0 146:312.0 147:12.0 148:19.0 150:92.0 153:52.0 156:295.0 157:461.0 158:395.0 159:8.0 163:43.0 172:300.0 173:15.0 174:274.0 179:36.0 181:1.0 184:22.0 185:152.0 198:46.0 204:9.0 208:28.0 209:17.0 212:7.0 215:12.0 219:52.0 220:6252.0 221:840.0 222:1001.0 223:97.0 227:1.0 229:147.0 238:45.0 240:13.0 242:23.0 243:10.0 246:18.0 249:70.0 257:2.0 259:37.0 260:30.0 266:17.0 271:19.0 273:6.0 274:11.0 275:973.0 276:150.0 277:23.0 279:15.0 290:8.0 291:25.0 299:35.0 300:19.0 303:2.0 306:31.0 311:21.0 319:34.0 320:200.0 324:20.0 326:2.0 331:11.0 335:2.0 337:10.0 339:1.0 360:285.0 361:172.0 362:25.0 364:7.0 368:7.0 376:7.0 379:77.0 380:15.0 390:2.0 393:3.0 428:4.0 436:17.0 440:7.0 452:29.0 459:3.0 469:2.0 484:6.0	C01419	439498
cysteine	497030	220	617503	85:37.0 86:181.0 89:98.0 90:57.0 91:109.0 99:18.0 100:4562.0 101:514.0 107:133.0 110:11.0 112:23.0 114:181.0 115:304.0 116:1240.0 118:30.0 125:3.0 130:241.0 132:1447.0 133:229.0 134:193.0 144:26.0 146:367.0 147:805.0 158:12.0 160:18.0 174:60.0 188:3.0 194:23.0 203:73.0 204:370.0 205:84.0 206:32.0 218:5496.0 219:1126.0 220:6304.0 221:1228.0 222:822.0 223:56.0 224:3.0 232:154.0 254:85.0 269:5.0 292:84.0 294:203.0 295:37.0
cyano-L-alanine	404014	141	200605	85:175.0 86:402.0 87:65.0 88:41.0 89:58.0 90:30.0 91:591.0 92:36.0 93:67.0 94:10.0 95:15.0 98:1204.0 99:1093.0 100:1162.0 101:303.0 102:128.0 103:600.0 105:20.0 107:131.0 108:146.0 110:1148.0 111:135.0 112:24.0 113:10.0 114:142.0 115:118.0 116:389.0 117:101.0 118:16.0 119:16.0 123:5.0 124:4.0 125:43.0 126:25.0 127:98.0 128:231.0 130:287.0 132:88.0 134:94.0 136:38.0 139:3.0 140:36.0 141:8512.0 142:981.0 143:325.0 144:32.0 145:586.0 146:49.0 147:629.0 148:109.0 149:9.0 151:103.0 152:17.0 153:65.0 154:21.0 155:8.0 156:826.0 157:24.0 158:60.0 159:35.0 160:14.0 162:2.0 166:17.0 167:5.0 168:1.0 171:25.0 172:19.0 173:401.0 174:60.0 175:10.0 176:2.0 180:190.0 183:1.0 184:1114.0 185:53.0 188:152.0 196:4.0 198:8.0 199:26.0 200:13.0 202:522.0 203:83.0 204:254.0 206:7.0 207:1.0 210:9.0 212:21.0 215:312.0 216:59.0 218:172.0 225:1.0 226:15.0 227:3.0 228:14.0 229:9.0 230:8.0 234:5.0 241:5.0 242:1.0 243:153.0 244:11.0 245:1.0 246:4.0 249:1.0 251:1.0 254:6.0 255:7.0 258:1.0 262:7.0 264:2.0 268:3.0 270:2.0 272:3.0 274:2.0 278:3.0 290:3.0 292:3.0 294:1.0 296:6.0 297:3.0 298:4.0 300:5.0 306:2.0 307:1.0 314:1.0 316:1.0 322:3.0 330:1.0 331:1.0 338:2.0 339:1.0 346:3.0 349:1.0 350:2.0 352:3.0 355:3.0 359:3.0 362:2.0 364:1.0 367:4.0 372:2.0 378:2.0 379:4.0 380:2.0 382:2.0 383:1.0 385:1.0 391:3.0 396:5.0 398:6.0 411:3.0 412:4.0 416:7.0 417:3.0 422:2.0 426:4.0 434:1.0 438:1.0 440:2.0 447:8.0 448:3.0 451:1.0 455:4.0 456:3.0 458:4.0 462:3.0 467:1.0 469:4.0 470:2.0 471:3.0 472:1.0 478:2.0 491:1.0 493:2.0 499:3.0 500:10.0	C02512	13538
creatinine	504442	115	618071	85:417.0 86:870.0 87:461.0 88:121.0 89:132.0 90:24.0 91:16.0 98:187.0 99:1538.0 100:11714.0 101:1416.0 102:645.0 103:28.0 105:41.0 108:20.0 110:1.0 111:97.0 112:199.0 113:818.0 114:2198.0 115:28274.0 116:3544.0 117:1481.0 118:104.0 119:78.0 125:58.0 126:290.0 127:56.0 128:669.0 129:190.0 130:1040.0 131:1079.0 132:237.0 133:170.0 134:94.0 137:41.0 138:8.0 139:93.0 141:386.0 142:519.0 143:12231.0 144:1596.0 145:561.0 146:254.0 147:2087.0 148:183.0 149:130.0 150:28.0 155:318.0 156:22.0 157:459.0 158:602.0 159:92.0 160:54.0 167:51.0 168:54.0 169:22.0 170:111.0 171:4363.0 172:1036.0 173:406.0 174:69.0 176:17.0 182:17.0 183:20.0 184:69.0 185:83.0 186:65.0 187:880.0 188:334.0 189:92.0 196:42.0 197:3.0 198:19.0 199:177.0 200:104.0 201:160.0 202:25.0 203:42.0 204:67.0 212:5.0 213:30.0 214:64.0 215:410.0 216:160.0 218:7.0 225:9.0 226:243.0 227:78.0 231:3.0 235:11.0 240:70.0 241:486.0 242:147.0 243:43.0 245:65.0 246:7.0 251:3.0 253:19.0 254:10.0 255:6.0 256:126.0 257:78.0 259:10.0 260:3.0 265:3.0 267:7.0 268:9.0 270:2.0 273:12.0 274:170.0 275:22.0 276:6.0 286:16.0 287:2.0 298:14.0 301:8.0 306:10.0 312:28.0 313:8.0 314:1240.0 315:351.0 316:170.0 317:65.0 319:2.0 321:1.0 322:13.0 328:86.0 329:1992.0 330:696.0 331:378.0 332:53.0 333:7.0 344:4.0 347:2.0 348:4.0 358:1.0 363:4.0 367:6.0 371:15.0 377:31.0 381:14.0 385:2.0 389:1.0 396:7.0 403:4.0 407:3.0 416:2.0 421:26.0 427:12.0 443:5.0 455:5.0 457:3.0 458:1.0 459:9.0 461:12.0 466:4.0 468:13.0 480:18.0 485:2.0 494:12.0 499:3.0
conduritol beta expoxide	704785	318	367981	85:119.0 94:244.0 95:653.0 96:2410.0 97:1061.0 98:1391.0 99:377.0 103:2818.0 104:515.0 105:7.0 106:160.0 108:119.0 109:523.0 110:3023.0 111:397.0 112:167.0 116:406.0 117:11638.0 118:2342.0 119:1222.0 121:9.0 123:771.0 124:395.0 129:6490.0 130:7305.0 131:1564.0 132:938.0 133:1968.0 134:3592.0 137:319.0 138:76.0 141:218.0 143:931.0 145:1443.0 147:9814.0 148:1367.0 149:165.0 151:234.0 152:467.0 153:134.0 155:316.0 156:3.0 157:521.0 159:323.0 161:254.0 165:39.0 166:173.0 169:279.0 171:428.0 172:90.0 175:93.0 183:219.0 184:528.0 185:855.0 186:44.0 187:49.0 188:92.0 189:726.0 190:295.0 191:6248.0 192:1513.0 193:691.0 194:390.0 199:489.0 200:385.0 203:266.0 204:3686.0 205:885.0 206:168.0 208:114.0 209:23.0 213:41.0 215:189.0 216:66.0 217:8404.0 218:1441.0 219:616.0 220:168.0 221:674.0 222:166.0 223:108.0 229:17.0 230:113.0 231:24.0 236:232.0 237:8.0 242:22.0 243:180.0 244:47.0 255:15.0 257:25.0 259:41.0 265:674.0 266:181.0 267:116.0 279:6.0 282:4.0 284:20.0 289:12.0 291:264.0 292:130.0 293:327.0 294:12.0 303:3.0 304:53.0 305:6109.0 306:1683.0 307:643.0 308:148.0 311:596.0 312:160.0 317:161.0 318:6990.0 319:2606.0 320:1072.0 321:212.0 322:41.0 326:71.0 339:44.0 342:171.0 343:74.0 355:54.0 358:95.0 367:195.0 368:10.0 369:39.0 378:1.0 386:32.0 393:62.0 395:57.0 419:53.0 426:9.0 432:63.0 445:9.0 452:46.0
citrulline	620728	157	228157	85:2825.0 86:7247.0 87:953.0 88:941.0 89:1439.0 90:1221.0 91:235.0 94:906.0 95:815.0 98:4279.0 99:5206.0 100:8317.0 101:3186.0 102:3144.0 103:15692.0 104:1685.0 105:683.0 107:928.0 108:123.0 109:564.0 111:391.0 112:234.0 113:29.0 114:1627.0 115:2867.0 116:1237.0 117:4323.0 118:1610.0 119:1332.0 122:47.0 124:482.0 125:428.0 126:740.0 127:430.0 128:2921.0 129:3919.0 130:3578.0 131:2450.0 132:860.0 133:3653.0 135:209.0 137:588.0 138:1570.0 139:768.0 140:2042.0 141:6730.0 142:1644.0 143:1976.0 144:3202.0 145:104.0 146:638.0 147:16468.0 148:2828.0 149:2883.0 150:690.0 151:51.0 153:310.0 154:639.0 155:1594.0 156:2412.0 157:32603.0 158:5229.0 159:2028.0 161:695.0 162:17.0 163:228.0 166:72.0 167:710.0 168:830.0 169:143.0 171:2112.0 172:2403.0 173:1012.0 174:27924.0 175:5780.0 176:3163.0 177:481.0 182:126.0 183:456.0 184:167.0 185:402.0 186:264.0 187:1389.0 188:591.0 189:2297.0 190:302.0 192:286.0 193:18.0 196:407.0 198:316.0 201:127.0 202:487.0 203:262.0 204:505.0 205:1757.0 206:341.0 207:80.0 209:236.0 210:123.0 212:194.0 215:491.0 216:987.0 217:5114.0 218:2983.0 219:1100.0 220:221.0 221:801.0 222:161.0 223:296.0 225:7.0 227:222.0 228:188.0 229:213.0 230:74.0 231:889.0 232:401.0 233:632.0 234:1283.0 235:238.0 236:512.0 239:77.0 240:545.0 241:364.0 242:171.0 243:415.0 244:1074.0 245:545.0 246:234.0 247:1548.0 248:406.0 249:23.0 253:961.0 254:361.0 255:390.0 256:9880.0 257:2132.0 258:501.0 259:76.0 260:47.0 262:61.0 265:9.0 267:1.0 268:209.0 270:120.0 271:205.0 272:265.0 274:81.0 275:903.0 276:279.0 277:131.0 278:93.0 279:29.0 281:37.0 282:5.0 283:109.0 284:61.0 285:385.0 286:105.0 290:97.0 291:128.0 292:19.0 294:56.0 296:54.0 298:2.0 299:117.0 301:10.0 304:148.0 305:212.0 306:5039.0 307:2866.0 308:1019.0 309:228.0 310:19.0 311:90.0 319:51.0 321:40.0 322:8.0 323:25.0 325:28.0 326:1.0 329:15.0 330:25.0 332:208.0 333:178.0 334:81.0 335:71.0 340:35.0 341:34.0 342:10.0 343:182.0 345:66.0 346:84.0 347:15.0 348:12.0 349:43.0 351:52.0 352:33.0 358:36.0 359:14.0 360:133.0 361:11.0 362:258.0 363:649.0 364:157.0 365:45.0 366:16.0 373:412.0 374:60.0 377:65.0 379:10.0 382:1.0 385:52.0 387:64.0 389:1.0 390:4.0 391:2.0 393:89.0 394:231.0 395:100.0 401:5.0 407:38.0 414:11.0 419:19.0 423:19.0 425:49.0 431:16.0 433:13.0 434:8.0 435:1.0 438:2.0 440:3.0 449:19.0 450:78.0 451:57.0 461:36.0 463:14.0 464:18.0 465:467.0 466:196.0 471:2.0 472:4.0 473:3.0 474:4.0 475:10.0 485:3.0 494:15.0 495:77.0 496:14.0 498:9.0 499:41.0	C00327	9750
citric acid	617288	273	199168	85:3849.0 86:1455.0 87:4550.0 88:3181.0 89:2937.0 90:601.0 93:7393.0 94:929.0 95:8198.0 96:1942.0 97:7881.0 98:2221.0 99:22430.0 100:2888.0 101:7709.0 102:2368.0 103:11569.0 104:1985.0 105:3723.0 106:497.0 107:518.0 108:559.0 109:497.0 110:387.0 111:12750.0 112:1419.0 113:4118.0 114:1717.0 115:26745.0 116:11367.0 117:22210.0 118:2897.0 119:6345.0 120:845.0 121:1616.0 122:223.0 123:658.0 124:310.0 125:723.0 126:689.0 127:2010.0 128:766.0 129:38699.0 130:5114.0 131:32541.0 132:5640.0 133:62876.0 134:8708.0 135:7190.0 136:766.0 137:444.0 138:310.0 139:5632.0 140:853.0 141:9846.0 142:2119.0 143:22170.0 144:2828.0 145:3043.0 146:1203.0 147:360797.0 148:55623.0 149:61144.0 150:7983.0 151:4670.0 152:524.0 153:491.0 154:299.0 155:1556.0 156:1271.0 157:8564.0 158:1421.0 159:2787.0 160:470.0 161:2366.0 162:764.0 163:6944.0 164:1213.0 165:828.0 166:184.0 167:266.0 168:189.0 169:5088.0 170:1076.0 171:6863.0 172:1600.0 173:3504.0 174:665.0 175:1958.0 176:467.0 177:1674.0 178:317.0 179:382.0 180:131.0 181:210.0 182:204.0 183:56385.0 184:8656.0 185:15635.0 186:2321.0 187:1367.0 188:289.0 189:5246.0 190:4382.0 191:5847.0 192:1266.0 193:1598.0 194:276.0 195:343.0 196:115.0 197:322.0 198:159.0 199:594.0 200:335.0 201:3420.0 202:742.0 203:990.0 204:2863.0 205:3356.0 206:875.0 207:7962.0 208:1702.0 209:1080.0 210:232.0 211:59616.0 212:9139.0 213:10999.0 214:1675.0 215:9381.0 216:2399.0 217:16081.0 218:3112.0 219:2382.0 220:446.0 221:25382.0 222:5869.0 223:3477.0 224:626.0 225:290.0 226:151.0 227:306.0 228:384.0 229:7962.0 230:2335.0 231:13943.0 232:2933.0 233:1853.0 234:364.0 235:360.0 236:171.0 237:284.0 238:152.0 239:162.0 240:133.0 241:703.0 242:278.0 243:1346.0 244:1523.0 246:186.0 247:134.0 248:125.0 249:171.0 250:145.0 251:129.0 252:74.0 253:69.0 254:78.0 255:156.0 256:350.0 257:26537.0 258:6214.0 259:5677.0 260:1129.0 261:620.0 262:182.0 263:168.0 264:113.0 265:90.0 266:71.0 267:85.0 268:80.0 269:97.0 270:81.0 271:454.0 272:1324.0 273:197260.0 274:45576.0 275:20566.0 276:3485.0 277:837.0 278:265.0 279:196.0 280:120.0 281:104.0 282:97.0 283:98.0 284:123.0 285:8028.0 286:1905.0 287:2861.0 288:633.0 289:424.0 290:180.0 291:798.0 292:359.0 293:402.0 294:198.0 295:169.0 296:112.0 297:98.0 298:86.0 299:168.0 300:141.0 301:3840.0 302:1074.0 303:5244.0 304:2105.0 305:11480.0 306:3733.0 307:2269.0 308:660.0 309:342.0 310:201.0 311:170.0 312:152.0 313:161.0 314:130.0 315:130.0 316:137.0 317:190.0 318:259.0 319:2020.0 320:884.0 321:544.0 322:274.0 323:215.0 324:192.0 325:169.0 326:148.0 327:118.0 328:107.0 329:121.0 330:123.0 331:1428.0 332:715.0 333:2744.0 334:1071.0 335:733.0 336:263.0 337:161.0 338:149.0 339:100.0 340:121.0 341:92.0 342:78.0 343:45.0 344:25.0 345:304.0 346:1256.0 347:35488.0 348:13016.0 349:6774.0 350:1808.0 351:515.0 352:129.0 353:62.0 354:46.0 355:57.0 356:38.0 357:47.0 358:54.0 359:100.0 360:58.0 361:74.0 362:991.0 363:23604.0 364:8724.0 365:4007.0 366:964.0 367:248.0 368:80.0 369:42.0 370:52.0 371:35.0 372:73.0 373:394.0 374:1725.0 375:30646.0 376:11043.0 377:5917.0 378:1526.0 379:438.0 380:97.0 381:60.0 382:41.0 383:26.0 384:44.0 385:45.0 386:51.0 387:66.0 388:62.0 389:116.0 390:9.0 391:11.0 392:7.0 393:112.0 394:64.0 395:53.0 396:38.0 398:30.0 399:41.0 400:36.0 401:59.0 402:55.0 403:118.0 404:87.0 405:43.0 406:45.0 407:49.0 408:34.0 409:32.0 410:14.0 411:15.0 412:40.0 413:26.0 414:13.0 415:29.0 416:61.0 417:48.0 418:42.0 419:50.0 420:116.0 421:543.0 422:415.0 423:243.0 424:140.0 425:53.0 426:28.0 427:38.0 428:9.0 429:18.0 430:3.0 431:16.0 432:13.0 433:31.0 434:31.0 435:45.0 436:71.0 437:427.0 438:361.0 439:213.0 440:100.0 441:40.0 442:11.0 443:16.0 446:3.0 447:28.0 448:15.0 449:9.0 450:29.0 451:28.0 452:24.0 453:9.0 454:19.0 455:10.0 456:23.0 457:27.0 458:6.0 459:7.0 460:7.0 461:4.0 463:28.0 464:1227.0 465:9338.0 466:5726.0 467:2804.0 468:945.0 469:246.0 470:67.0 474:3.0 475:2.0 477:3.0 484:1.0 487:1.0 488:12.0 490:2.0 493:1.0 494:3.0	C00158	311
cholesterol	1075918	129	372926	85:4019.0 86:469.0 87:800.0 88:347.0 89:2410.0 90:354.0 91:30157.0 92:5186.0 93:23035.0 94:4352.0 95:29508.0 96:2762.0 97:6466.0 98:646.0 99:1820.0 100:271.0 101:3342.0 102:681.0 103:2908.0 104:1985.0 105:26861.0 106:5928.0 107:20064.0 108:4033.0 109:12508.0 110:1814.0 111:4006.0 112:430.0 113:1270.0 114:303.0 115:5233.0 116:2990.0 117:10086.0 118:3291.0 119:21290.0 120:9611.0 121:17207.0 122:3022.0 123:5196.0 124:519.0 125:1704.0 126:223.0 127:1343.0 128:3353.0 129:55011.0 130:9612.0 131:13485.0 132:4145.0 133:11379.0 134:2981.0 135:7264.0 136:1315.0 137:2184.0 138:310.0 139:773.0 140:138.0 141:2003.0 142:1841.0 143:9325.0 144:3233.0 145:16281.0 146:4294.0 147:7773.0 148:2473.0 149:4089.0 150:744.0 151:1560.0 152:417.0 153:944.0 154:411.0 155:3663.0 156:1319.0 157:4343.0 158:2248.0 159:9207.0 160:6138.0 161:7056.0 162:1935.0 163:4752.0 164:824.0 165:1548.0 166:396.0 167:658.0 168:707.0 169:1682.0 170:552.0 171:2775.0 172:1057.0 173:4121.0 174:1822.0 175:2889.0 176:481.0 177:1934.0 178:427.0 179:1222.0 180:277.0 181:1197.0 182:698.0 183:870.0 184:417.0 185:2110.0 186:620.0 187:1494.0 188:576.0 189:1921.0 190:359.0 191:1063.0 192:218.0 193:1125.0 194:383.0 195:538.0 196:500.0 197:934.0 198:408.0 199:2076.0 200:854.0 201:1831.0 202:462.0 203:2275.0 204:464.0 205:906.0 206:607.0 207:1312.0 208:437.0 209:527.0 210:143.0 211:331.0 212:220.0 213:3605.0 214:1122.0 215:1721.0 216:380.0 217:1660.0 218:436.0 219:1366.0 220:346.0 221:396.0 222:107.0 223:46.0 224:76.0 225:133.0 226:76.0 227:757.0 228:673.0 229:823.0 230:232.0 231:478.0 232:105.0 233:1460.0 234:301.0 235:289.0 236:54.0 237:103.0 238:54.0 239:192.0 240:57.0 241:581.0 242:224.0 243:287.0 244:132.0 245:765.0 246:417.0 247:2969.0 248:605.0 249:361.0 250:158.0 251:150.0 252:6.0 253:206.0 254:228.0 255:3406.0 256:783.0 257:314.0 258:109.0 259:775.0 260:486.0 261:370.0 262:35.0 263:44.0 264:38.0 265:53.0 267:99.0 268:66.0 269:103.0 270:92.0 271:124.0 272:119.0 273:377.0 274:419.0 275:808.0 276:183.0 277:23.0 278:9.0 280:44.0 281:286.0 282:49.0 283:283.0 284:116.0 285:80.0 286:49.0 287:197.0 288:59.0 289:119.0 290:68.0 291:141.0 292:28.0 293:4.0 294:9.0 295:7.0 297:169.0 298:27.0 299:266.0 300:206.0 301:651.0 302:182.0 303:70.0 304:23.0 306:16.0 311:235.0 312:62.0 313:271.0 314:178.0 315:121.0 316:20.0 317:29.0 318:29.0 319:12.0 320:7.0 325:189.0 326:509.0 327:598.0 328:1809.0 329:6876.0 330:2757.0 331:476.0 332:65.0 337:2.0 338:8.0 339:124.0 340:317.0 341:123.0 342:102.0 343:106.0 344:12.0 345:49.0 346:59.0 347:6.0 348:13.0 349:22.0 351:23.0 352:73.0 353:3003.0 354:1505.0 355:321.0 356:82.0 357:34.0 358:11.0 361:21.0 362:2.0 364:4.0 365:6.0 366:20.0 367:289.0 368:5873.0 369:2918.0 370:619.0 371:85.0 372:5.0 373:34.0 377:13.0 385:1.0 390:7.0 395:13.0 401:25.0 402:6.0 415:31.0 416:52.0 417:25.0 423:11.0 425:1.0 426:14.0 429:18.0 430:86.0 431:44.0 433:14.0 434:16.0 442:34.0 443:676.0 444:533.0 445:186.0 455:4.0 456:14.0 457:230.0 458:2041.0 459:1372.0 460:502.0 461:176.0 487:3.0 489:13.0	C00187	5997
cellobiotol	956355	204	200508	85:53.0 86:3.0 87:100.0 88:30.0 89:359.0 90:8.0 91:10.0 93:6.0 95:4.0 96:29.0 97:95.0 99:59.0 101:342.0 102:34.0 103:2999.0 104:232.0 105:125.0 106:19.0 109:5.0 110:4.0 111:33.0 112:3.0 113:57.0 114:2.0 115:79.0 116:132.0 117:2197.0 118:187.0 119:131.0 120:4.0 121:3.0 125:1.0 127:13.0 129:1539.0 130:103.0 131:332.0 132:28.0 133:646.0 134:130.0 135:90.0 137:1.0 138:2.0 139:24.0 141:15.0 142:25.0 143:351.0 144:17.0 145:40.0 146:1.0 147:4486.0 148:707.0 149:477.0 150:40.0 151:22.0 153:13.0 154:5.0 155:132.0 156:14.0 157:194.0 158:1.0 159:11.0 161:14.0 163:49.0 164:4.0 165:7.0 167:5.0 169:512.0 170:35.0 171:20.0 173:19.0 175:32.0 176:7.0 177:35.0 178:6.0 183:217.0 184:10.0 185:8.0 189:423.0 190:80.0 191:1009.0 192:126.0 193:52.0 197:1.0 201:3.0 202:3.0 203:65.0 204:5560.0 205:2232.0 206:629.0 207:280.0 208:54.0 209:14.0 211:4.0 215:18.0 216:9.0 217:2524.0 218:549.0 219:171.0 220:31.0 221:59.0 222:4.0 223:15.0 224:2.0 229:51.0 230:23.0 231:372.0 232:60.0 233:101.0 234:7.0 235:5.0 236:4.0 241:1.0 242:12.0 243:153.0 244:25.0 245:30.0 246:4.0 247:3.0 252:1.0 255:91.0 256:12.0 257:25.0 258:8.0 259:30.0 260:19.0 263:5.0 265:6.0 266:2.0 267:2.0 269:1.0 270:1.0 271:146.0 272:21.0 273:33.0 274:1.0 276:1.0 277:2.0 278:4.0 281:29.0 282:7.0 283:2.0 284:2.0 291:30.0 296:1.0 297:3.0 305:68.0 306:15.0 307:80.0 313:4.0 316:2.0 319:160.0 320:45.0 321:9.0 326:3.0 329:3.0 331:95.0 332:25.0 333:12.0 334:2.0 344:7.0 345:379.0 346:132.0 347:56.0 355:2.0 361:672.0 362:198.0 363:75.0 364:10.0 365:1.0 385:6.0 400:5.0 415:1.0 419:1.0 428:3.0 435:17.0 436:3.0 444:1.0 449:2.0 450:13.0 451:70.0 452:12.0 453:2.0 480:2.0 482:1.0 486:2.0 497:1.0 499:1.0	n/a	160514
caprylic acid	343899	201	331346	85:1274.0 86:1172.0 89:83.0 90:215.0 93:310.0 94:5.0 95:175.0 97:664.0 98:797.0 99:1037.0 101:1302.0 105:1152.0 108:557.0 109:1592.0 110:689.0 111:168.0 116:2328.0 117:51908.0 118:4374.0 125:247.0 126:446.0 127:70.0 129:18046.0 130:3371.0 131:13510.0 132:12750.0 141:121.0 143:914.0 144:259.0 145:4621.0 146:269.0 155:123.0 156:14.0 157:1800.0 159:1034.0 160:40.0 170:26.0 171:236.0 172:69.0 173:1238.0 175:67.0 187:170.0 188:107.0 201:23379.0 202:4073.0 203:1403.0 204:176.0 206:198.0 216:189.0 217:53.0 219:306.0 220:138.0 234:5.0 238:5.0 242:5.0 243:2.0 249:190.0 252:2.0 260:23.0 264:56.0 265:20.0 277:20.0 282:1.0 289:3.0 292:26.0 312:38.0 319:19.0 323:4.0 329:23.0 330:5.0 344:8.0 359:4.0 360:10.0 364:15.0 368:1.0 373:14.0 378:3.0 382:6.0 384:1.0 387:32.0 392:13.0 396:1.0 400:10.0 407:9.0 414:12.0 415:7.0 448:1.0 461:25.0 468:24.0 479:2.0 486:5.0	C06423	379
capric acid	451122	117	213517	85:16.0 86:49.0 89:92.0 90:2.0 92:9.0 93:4.0 95:59.0 97:1.0 98:26.0 99:2.0 100:5.0 102:2.0 103:186.0 104:8.0 105:10.0 107:1.0 111:8.0 112:4.0 114:2.0 116:30.0 117:1634.0 118:88.0 120:2.0 121:2.0 124:4.0 126:4.0 129:500.0 130:17.0 131:266.0 132:333.0 133:45.0 141:1.0 142:8.0 145:113.0 146:2.0 147:6.0 152:1.0 156:1.0 163:8.0 165:2.0 167:5.0 172:19.0 173:53.0 174:15.0 180:1.0 183:2.0 184:2.0 185:2.0 186:2.0 195:4.0 196:6.0 198:1.0 199:1.0 201:33.0 213:3.0 216:2.0 227:1.0 229:442.0 230:55.0 231:3.0 234:2.0 242:1.0 243:4.0 259:3.0 262:1.0 264:1.0 274:2.0 276:4.0 284:3.0 286:3.0 287:5.0 288:1.0 290:1.0 294:1.0 297:7.0 302:4.0 304:1.0 320:2.0 322:1.0 328:8.0 329:3.0 332:6.0 339:2.0 341:1.0 343:1.0 348:2.0 350:3.0 353:3.0 355:2.0 357:7.0 358:1.0 359:2.0 361:7.0 362:1.0 363:1.0 365:4.0 368:3.0 372:2.0 373:4.0 374:1.0 376:2.0 377:10.0 378:1.0 380:3.0 382:4.0 383:1.0 386:7.0 389:3.0 391:2.0 395:1.0 401:2.0 411:2.0 417:8.0 423:1.0 424:4.0 426:4.0 430:6.0 433:1.0 434:8.0 435:4.0 436:2.0 438:1.0 440:15.0 441:3.0 442:2.0 444:1.0 446:1.0 448:1.0 451:2.0 455:6.0 459:3.0 461:8.0 466:5.0 467:1.0 468:3.0 472:1.0 475:2.0 480:5.0 482:3.0 484:4.0 485:5.0 489:5.0 493:4.0 494:2.0 495:5.0 497:4.0 500:2.0	C01571	2969
butane-2,3-diol (NIST)	204284	117	225839	85:654.0 86:65.0 87:19667.0 88:8625.0 89:2818.0 90:1236.0 91:2300.0 92:18.0 94:823.0 98:1095.0 99:980.0 100:4736.0 101:19228.0 102:13705.0 103:12357.0 104:5503.0 105:2866.0 106:1070.0 107:1107.0 108:589.0 113:1977.0 114:387.0 115:14035.0 116:11875.0 117:477933.0 118:52514.0 119:22296.0 120:1816.0 121:172.0 123:13.0 124:30.0 128:700.0 129:8244.0 130:1715.0 131:21042.0 132:4655.0 133:43294.0 135:3549.0 136:637.0 138:77.0 139:327.0 140:1.0 141:92.0 142:98.0 143:663.0 144:10663.0 145:2290.0 147:158517.0 148:20959.0 149:21925.0 150:2804.0 151:1206.0 152:779.0 156:47.0 161:277.0 166:197.0 170:112.0 172:711.0 173:315.0 174:594.0 175:353.0 176:66.0 183:1.0 188:48.0 190:226.0 200:412.0 201:229.0 203:304.0 209:1.0 216:180.0 217:264.0 218:44.0 219:6371.0 220:1325.0 221:151.0 228:28.0 231:97.0 232:170.0 233:111.0 297:64.0 301:41.0 339:4.0 340:17.0 346:2.0 361:2.0 367:1.0 415:20.0 469:26.0	C03044	262
beta-sitosterol	1126938	129	338849	85:764.0 89:87.0 91:1276.0 92:176.0 93:1347.0 94:157.0 95:1897.0 96:124.0 97:349.0 99:114.0 101:69.0 104:53.0 105:1425.0 106:268.0 107:1555.0 108:222.0 109:804.0 110:51.0 111:294.0 116:136.0 117:158.0 118:138.0 119:1604.0 120:763.0 121:1328.0 122:161.0 123:293.0 124:3.0 125:168.0 128:46.0 129:4034.0 130:615.0 131:670.0 132:98.0 133:389.0 134:87.0 135:239.0 136:170.0 137:60.0 139:25.0 142:71.0 143:485.0 144:132.0 145:1153.0 146:218.0 147:115.0 148:43.0 150:13.0 151:72.0 155:231.0 156:1.0 157:153.0 158:110.0 159:621.0 160:416.0 161:439.0 162:45.0 163:435.0 164:58.0 169:46.0 171:83.0 172:11.0 173:373.0 174:89.0 175:114.0 176:65.0 177:287.0 178:15.0 179:146.0 181:37.0 182:7.0 183:15.0 185:127.0 186:20.0 187:41.0 188:3.0 189:148.0 190:22.0 191:15.0 192:149.0 193:63.0 194:80.0 195:35.0 196:7.0 197:22.0 199:70.0 200:5.0 201:123.0 202:15.0 203:183.0 204:184.0 205:40.0 207:1521.0 208:387.0 209:174.0 211:18.0 213:224.0 214:21.0 215:108.0 217:257.0 218:34.0 221:34.0 222:54.0 223:31.0 226:7.0 227:11.0 228:66.0 233:12.0 235:88.0 239:50.0 240:48.0 241:54.0 247:6.0 249:163.0 250:13.0 251:156.0 252:59.0 253:115.0 254:44.0 255:236.0 256:3.0 259:33.0 262:12.0 265:199.0 266:72.0 267:197.0 268:23.0 269:69.0 275:95.0 276:15.0 279:9.0 281:248.0 282:166.0 283:38.0 287:20.0 291:18.0 295:53.0 297:27.0 300:11.0 301:7.0 303:5.0 307:26.0 309:28.0 313:68.0 323:15.0 325:275.0 326:86.0 327:191.0 328:56.0 329:22.0 333:5.0 335:22.0 341:210.0 342:88.0 343:164.0 348:14.0 353:38.0 354:11.0 355:61.0 356:181.0 357:412.0 358:294.0 359:7.0 361:17.0 363:3.0 368:28.0 369:18.0 370:5.0 375:27.0 378:19.0 381:189.0 382:152.0 383:74.0 384:28.0 387:40.0 396:476.0 397:330.0 398:61.0 399:35.0 401:85.0 412:1.0 415:61.0 428:7.0 430:103.0 431:98.0 432:13.0 437:22.0 440:13.0 441:14.0 451:6.0 460:20.0 461:12.0 471:46.0 472:35.0 473:5.0 474:1.0 484:9.0 485:37.0 486:174.0 487:207.0 488:71.0 489:17.0 490:43.0	C01753	222284
beta-alanine	435375	248	233412	86:21789.0 87:7246.0 88:5778.0 89:4138.0 90:624.0 91:11715.0 92:587.0 93:1760.0 97:3377.0 98:1347.0 99:5303.0 100:17860.0 101:5739.0 102:5352.0 103:7699.0 104:22951.0 105:3353.0 106:134.0 107:3441.0 108:294.0 109:5375.0 110:4964.0 113:3606.0 114:774.0 115:3726.0 116:5435.0 117:9899.0 118:5074.0 119:2195.0 120:1029.0 121:86.0 123:906.0 124:2343.0 125:467.0 127:802.0 128:3624.0 129:2296.0 130:10682.0 131:4364.0 132:2046.0 133:17475.0 134:10254.0 135:44.0 136:1945.0 137:301.0 138:421.0 140:425.0 141:245.0 142:2047.0 143:944.0 144:313.0 146:966.0 147:28461.0 148:5122.0 149:3406.0 150:407.0 151:18.0 152:11.0 156:1302.0 157:1465.0 158:339.0 159:16.0 160:2247.0 161:777.0 162:1277.0 163:346.0 164:126.0 165:89.0 166:199.0 167:1021.0 169:343.0 170:382.0 171:121.0 172:1067.0 173:15.0 174:19451.0 175:4600.0 176:2771.0 177:1408.0 178:170.0 181:5688.0 182:577.0 183:86.0 185:673.0 187:210.0 188:1546.0 189:3200.0 190:636.0 191:1511.0 192:285.0 193:236.0 194:69.0 195:1037.0 196:287.0 197:2293.0 198:495.0 200:1608.0 201:321.0 202:1410.0 203:2912.0 204:621.0 205:347.0 206:250.0 207:3701.0 208:616.0 210:49.0 211:485.0 213:165.0 215:228.0 216:97.0 217:703.0 218:570.0 219:8950.0 220:1350.0 221:551.0 222:1721.0 223:119.0 224:102.0 225:21.0 229:20.0 230:186.0 231:955.0 232:980.0 233:2404.0 234:450.0 235:269.0 236:95.0 237:138.0 238:120.0 239:20406.0 240:4050.0 241:1129.0 242:771.0 244:14.0 245:480.0 246:582.0 247:131.0 248:15803.0 249:3812.0 250:1340.0 251:229.0 252:116.0 253:239.0 254:43.0 255:32.0 258:45.0 261:112.0 262:51.0 263:18.0 264:9.0 265:288.0 266:39.0 268:33.0 271:26.0 275:63.0 276:38.0 277:493.0 278:73.0 279:19.0 283:265.0 285:20.0 286:49.0 287:14.0 288:48.0 289:149.0 290:3153.0 291:1171.0 292:22.0 293:1265.0 294:330.0 295:138.0 301:358.0 302:188.0 303:50.0 304:213.0 306:16.0 307:333.0 308:62.0 310:4.0 311:10.0 314:89.0 315:514.0 316:132.0 317:41.0 319:1.0 321:265.0 322:112.0 323:23.0 325:3.0 330:37.0 332:97.0 333:79.0 334:31.0 335:25.0 336:38.0 342:84.0 346:19.0 349:118.0 350:11.0 358:27.0 362:5.0 377:30.0 378:5.0 441:18.0 446:16.0 485:18.0	C00099	239
benzylalcohol	281338	165	199595	85:357.0 87:50.0 88:47.0 89:1593.0 90:520.0 91:28457.0 92:2227.0 93:157.0 94:13.0 95:68.0 96:4.0 99:32.0 100:222.0 101:20.0 102:83.0 103:217.0 104:169.0 105:999.0 106:272.0 107:115.0 108:21.0 109:33.0 110:71.0 112:56.0 113:55.0 114:7.0 115:180.0 116:126.0 117:808.0 118:256.0 119:240.0 120:26.0 121:169.0 122:3.0 123:5.0 127:1.0 128:11.0 129:14.0 130:113.0 131:156.0 132:572.0 133:197.0 134:90.0 135:14266.0 136:1990.0 137:552.0 138:22.0 141:2.0 142:3.0 143:8.0 145:307.0 146:109.0 147:1055.0 148:201.0 149:702.0 150:103.0 151:19.0 152:14.0 154:4.0 159:2.0 160:40.0 161:2.0 162:2.0 163:204.0 164:33.0 165:13651.0 166:2038.0 167:519.0 168:34.0 169:1.0 173:4.0 174:2.0 175:7.0 177:4.0 178:2.0 179:307.0 180:1480.0 181:229.0 182:58.0 183:1.0 184:51.0 185:1.0 189:2.0 190:11.0 191:67.0 192:13.0 193:8.0 194:3.0 195:2.0 201:1.0 203:3.0 204:27.0 205:25.0 207:69.0 208:20.0 209:4.0 210:3.0 217:44.0 218:13.0 220:1.0 224:1.0 231:1.0 233:63.0 234:2.0 235:7.0 239:1.0 242:1.0 248:120.0 249:117.0 250:28.0 251:7.0 253:1.0 257:4.0 260:5.0 263:2.0 265:90.0 266:14.0 267:5.0 270:1.0 273:4.0 275:3.0 281:517.0 282:129.0 283:76.0 284:5.0 290:2.0 298:1.0 299:6.0 300:2.0 304:6.0 307:3.0 312:2.0 314:3.0 317:2.0 320:3.0 321:1.0 325:1.0 328:1.0 330:3.0 334:1.0 337:9.0 339:2.0 340:2.0 344:2.0 348:3.0 350:1.0 351:1.0 352:3.0 353:2.0 361:1.0 366:1.0 369:67.0 370:30.0 371:2.0 372:3.0 376:2.0 378:2.0 380:1.0 382:2.0 386:3.0 388:1.0 392:3.0 394:1.0 396:1.0 405:1.0 406:1.0 407:2.0 413:2.0 414:4.0 416:2.0 418:3.0 420:2.0 424:1.0 425:2.0 426:1.0 427:1.0 428:1.0 443:2.0 445:8.0 449:1.0 450:3.0 451:2.0 454:6.0 461:3.0 464:2.0 465:2.0 470:2.0 472:1.0 474:1.0 476:6.0 477:5.0 484:7.0 485:2.0 487:1.0 497:1.0 500:3.0	C00556	244
benzoic acid	338714	179	386128	85:701.0 86:636.0 87:586.0 88:414.0 89:113.0 91:38.0 92:14.0 97:60.0 99:7702.0 100:4008.0 101:494.0 102:282.0 103:277.0 105:16938.0 106:1164.0 107:167.0 108:19.0 110:1059.0 111:159.0 112:3.0 113:62.0 114:261.0 115:23.0 118:138.0 121:321.0 127:69.0 128:38.0 130:1601.0 134:748.0 135:11258.0 136:1602.0 137:152.0 141:175.0 147:3066.0 155:444.0 157:826.0 158:83.0 163:15.0 165:93.0 171:12118.0 172:2584.0 173:1111.0 174:83.0 175:14.0 178:55.0 179:11577.0 180:2066.0 181:580.0 184:736.0 185:137.0 186:444.0 187:13.0 189:1372.0 190:1050.0 191:62.0 193:287.0 194:850.0 195:56.0 204:44.0 216:2.0 218:309.0 219:64.0 220:1.0 228:320.0 229:56.0 249:8.0 275:2.0 299:6.0 327:16.0 328:18.0 343:1.0 356:4.0 362:6.0 363:11.0 375:16.0 377:3.0 391:2.0 401:65.0 402:3.0 403:9.0 422:12.0	C00180	243
behenic acid	919675	132	203290	85:443.0 86:84.0 87:239.0 88:45.0 89:113.0 90:5.0 91:86.0 92:19.0 93:75.0 94:6.0 95:310.0 96:111.0 97:661.0 98:211.0 99:150.0 100:28.0 101:378.0 102:25.0 103:1615.0 104:96.0 105:114.0 106:5.0 107:39.0 109:98.0 110:13.0 111:239.0 112:35.0 113:56.0 114:9.0 115:109.0 116:344.0 117:3631.0 118:306.0 119:133.0 121:48.0 122:2.0 123:33.0 124:12.0 125:74.0 126:7.0 127:25.0 129:1845.0 130:580.0 131:757.0 132:1237.0 133:495.0 134:55.0 135:50.0 137:4.0 138:4.0 139:30.0 140:5.0 141:3.0 143:119.0 144:8.0 145:892.0 146:211.0 147:949.0 148:169.0 149:126.0 150:4.0 151:4.0 152:2.0 153:15.0 155:5.0 156:59.0 157:35.0 158:10.0 159:51.0 160:3.0 163:11.0 164:4.0 166:2.0 167:4.0 168:2.0 169:5.0 170:1.0 171:39.0 172:1.0 173:6.0 174:164.0 175:48.0 176:2.0 177:10.0 178:4.0 181:1.0 182:3.0 183:1.0 185:68.0 187:24.0 188:15.0 189:33.0 195:1.0 196:4.0 198:2.0 199:7.0 201:110.0 202:7.0 203:4.0 204:59.0 205:314.0 206:45.0 207:32.0 208:7.0 211:5.0 213:9.0 215:2.0 217:5.0 218:43.0 219:51.0 220:15.0 221:4.0 225:2.0 227:5.0 228:2.0 231:1.0 232:1.0 233:2.0 235:5.0 242:2.0 243:5.0 246:1.0 247:6.0 249:6.0 250:7.0 252:1.0 253:4.0 254:1.0 258:3.0 260:2.0 262:1.0 264:2.0 265:1.0 266:2.0 268:3.0 269:1.0 271:10.0 279:1.0 283:4.0 284:6.0 286:2.0 288:2.0 289:3.0 293:6.0 294:2.0 297:1.0 299:27.0 300:7.0 301:5.0 303:3.0 304:2.0 306:1.0 308:1.0 310:1.0 311:2.0 313:3.0 314:6.0 320:1.0 321:2.0 324:3.0 326:1.0 327:2.0 329:1.0 332:1.0 334:1.0 338:7.0 339:11.0 340:13.0 343:3.0 345:3.0 348:1.0 349:1.0 350:1.0 353:11.0 354:2.0 355:1.0 356:4.0 358:4.0 360:1.0 363:3.0 364:2.0 365:2.0 368:2.0 369:6.0 370:5.0 372:1.0 374:5.0 376:3.0 380:3.0 381:3.0 384:1.0 386:3.0 387:2.0 389:1.0 396:7.0 397:189.0 398:119.0 399:26.0 400:2.0 401:1.0 404:1.0 407:2.0 408:1.0 409:1.0 410:2.0 412:22.0 413:9.0 414:4.0 417:1.0 418:2.0 419:2.0 420:3.0 425:5.0 426:6.0 427:1.0 428:3.0 429:3.0 433:3.0 434:1.0 435:4.0 437:2.0 442:3.0 448:1.0 449:1.0 451:1.0 453:1.0 455:4.0 457:4.0 458:2.0 459:4.0 460:4.0 463:6.0 465:2.0 469:2.0 470:4.0 472:3.0 477:1.0 478:3.0 481:1.0 483:2.0 484:1.0 486:2.0 487:2.0 490:6.0 491:1.0 494:5.0 495:2.0 498:3.0	C08281	8215
azelaic acid	610175	317	225382	85:15358.0 86:7124.0 87:4689.0 88:6613.0 89:10112.0 90:1230.0 91:11117.0 92:1386.0 93:28761.0 94:3062.0 95:7852.0 96:7553.0 97:36794.0 98:6395.0 99:11964.0 100:1001.0 101:11882.0 102:2116.0 103:5944.0 104:229.0 105:7786.0 106:1193.0 107:28194.0 108:3810.0 109:15888.0 110:2052.0 111:31098.0 112:2796.0 113:1387.0 114:526.0 115:6336.0 116:39085.0 117:100834.0 118:10559.0 119:6865.0 120:206.0 121:930.0 122:395.0 123:14205.0 124:19859.0 125:13240.0 126:720.0 127:285.0 128:954.0 129:115178.0 130:7972.0 131:15095.0 132:7454.0 133:23497.0 135:12955.0 136:1471.0 137:3622.0 138:424.0 139:630.0 140:487.0 141:2279.0 142:1232.0 143:9318.0 144:1322.0 145:9537.0 146:1169.0 147:39329.0 148:8196.0 149:96533.0 150:14295.0 151:13437.0 152:47132.0 153:13658.0 154:1619.0 155:2962.0 156:1691.0 157:6690.0 158:864.0 159:3669.0 160:345.0 161:442.0 162:1621.0 163:1016.0 165:1541.0 166:232.0 167:1126.0 168:207.0 169:4013.0 170:445.0 171:14940.0 172:3322.0 173:2007.0 174:655.0 175:426.0 176:106.0 177:223.0 179:184.0 180:5.0 181:1354.0 182:330.0 183:10027.0 185:9876.0 186:1912.0 187:1357.0 188:2885.0 189:4739.0 190:1784.0 191:4520.0 192:745.0 193:439.0 194:50.0 195:40.0 196:24.0 197:2938.0 198:838.0 199:10998.0 200:3621.0 201:50247.0 202:8647.0 203:5126.0 204:29980.0 205:6387.0 206:3167.0 207:499.0 208:307.0 209:3953.0 210:795.0 211:513.0 212:18.0 213:124.0 214:6035.0 215:1871.0 216:573.0 217:15935.0 218:3770.0 219:1762.0 220:362.0 224:54.0 225:4959.0 226:1169.0 227:1249.0 228:652.0 229:315.0 230:70.0 231:942.0 232:254.0 233:195.0 234:25.0 235:43.0 236:61.0 237:47.0 239:62.0 241:193.0 242:1539.0 243:2054.0 244:371.0 245:783.0 246:222.0 247:157.0 248:38.0 251:56.0 252:194.0 254:40.0 255:21.0 256:36.0 257:790.0 258:321.0 259:427.0 260:242.0 261:62.0 262:120.0 264:77.0 268:41.0 269:71.0 271:47.0 272:152.0 273:3940.0 274:1181.0 275:584.0 276:512.0 277:80.0 278:55.0 279:73.0 283:10.0 286:27.0 287:79.0 288:48.0 289:266.0 290:143.0 291:50.0 294:3.0 299:630.0 300:235.0 301:942.0 302:384.0 303:142.0 310:18.0 316:1242.0 317:40390.0 318:12815.0 319:4598.0 320:985.0 321:159.0 325:7.0 332:72.0 342:5.0 352:3.0 358:12.0 377:42.0 388:10.0 443:27.0 444:1.0 457:23.0	C08261	2266
aspartic acid	478092	232	227949	85:2063.0 86:5075.0 87:2324.0 88:1379.0 89:1552.0 90:66.0 91:612.0 94:23.0 97:10.0 98:4313.0 99:3117.0 100:120984.0 101:14861.0 102:6717.0 103:6663.0 104:839.0 105:1167.0 106:77.0 107:388.0 109:48.0 110:186.0 111:58.0 112:352.0 113:625.0 114:2006.0 115:9369.0 116:3590.0 117:26224.0 118:3189.0 119:4914.0 120:554.0 121:200.0 122:14.0 124:126.0 125:10.0 126:348.0 127:226.0 128:4903.0 129:2251.0 130:9518.0 131:9886.0 132:7219.0 133:20286.0 134:3468.0 135:2331.0 136:166.0 139:84.0 140:178.0 141:191.0 142:6374.0 143:2607.0 144:2676.0 145:788.0 146:1591.0 147:58764.0 148:10145.0 149:9495.0 150:1366.0 151:412.0 152:33.0 153:27.0 154:251.0 156:180.0 157:176.0 158:1672.0 159:812.0 161:637.0 162:195.0 163:6526.0 164:1136.0 165:582.0 166:42.0 167:18.0 170:349.0 171:665.0 172:3586.0 173:1215.0 174:5062.0 175:1060.0 176:946.0 177:1283.0 178:270.0 179:7.0 184:521.0 185:92.0 186:296.0 187:36.0 188:16849.0 189:3951.0 190:2632.0 191:1090.0 192:211.0 193:227.0 194:62.0 199:95.0 200:468.0 201:205.0 202:17373.0 203:3407.0 204:4571.0 205:1310.0 206:549.0 207:180.0 208:62.0 212:19.0 213:3.0 214:225.0 215:395.0 216:7332.0 217:1166.0 218:28032.0 219:5363.0 220:2374.0 221:1428.0 222:327.0 223:63.0 228:32.0 230:643.0 231:592.0 232:129037.0 233:27468.0 234:11961.0 235:1897.0 236:344.0 237:42.0 242:2.0 243:1019.0 244:1444.0 245:1352.0 246:746.0 247:171.0 248:80.0 260:13.0 261:22.0 262:371.0 263:87.0 264:82.0 289:31.0 290:58.0 291:34.0 292:1674.0 293:435.0 294:249.0 305:29.0 306:3225.0 307:1045.0 308:397.0 309:75.0 314:7.0 316:70.0 332:1.0 333:17.0 334:1135.0 335:359.0 336:159.0 337:19.0 349:608.0 350:187.0 351:67.0 368:8.0 447:9.0	C00049	5960
asparagine	553698	116	200601	85:5288.0 86:11828.0 87:6065.0 88:3322.0 89:6188.0 90:6301.0 91:35915.0 92:20152.0 93:4155.0 94:459.0 95:1744.0 96:1626.0 97:2277.0 98:16048.0 99:6172.0 100:93082.0 101:14069.0 102:12125.0 103:12794.0 104:2263.0 105:2596.0 106:1444.0 107:6903.0 108:1096.0 109:608.0 110:4267.0 111:1542.0 112:1325.0 113:3689.0 114:18850.0 115:25914.0 116:279259.0 117:37798.0 118:16965.0 119:4604.0 120:873.0 121:508.0 122:226.0 123:283.0 124:466.0 125:8597.0 126:4064.0 127:8150.0 128:13584.0 129:5978.0 130:33750.0 131:50983.0 132:119873.0 133:39871.0 134:23081.0 135:4444.0 136:938.0 137:288.0 138:258.0 139:884.0 140:2263.0 141:98564.0 142:17993.0 143:10376.0 144:10680.0 145:2095.0 146:6101.0 147:164166.0 148:27655.0 149:20926.0 150:2769.0 151:1383.0 152:293.0 153:1626.0 154:3981.0 155:839.0 156:1611.0 157:1496.0 158:3541.0 159:24906.0 160:3823.0 161:2035.0 162:470.0 163:1798.0 164:437.0 165:257.0 166:159.0 167:267.0 168:409.0 169:5786.0 170:2326.0 171:2163.0 172:8664.0 173:2304.0 174:6260.0 175:1777.0 176:2016.0 177:1125.0 178:345.0 179:272.0 180:182.0 181:173.0 182:263.0 183:319.0 184:4396.0 185:924.0 186:1064.0 187:534.0 188:73079.0 189:14803.0 190:12346.0 191:2897.0 192:1034.0 193:427.0 194:162.0 195:157.0 196:105.0 197:455.0 198:582.0 199:3081.0 200:1603.0 201:1424.0 202:23599.0 203:5848.0 204:8864.0 205:1901.0 206:1784.0 207:772.0 208:308.0 209:211.0 210:125.0 211:421.0 212:244.0 213:10479.0 214:3850.0 215:12075.0 216:7763.0 217:4061.0 218:21546.0 219:4403.0 220:2174.0 221:936.0 222:268.0 223:137.0 224:38.0 225:366.0 226:182.0 227:561.0 228:666.0 229:1519.0 230:1299.0 231:80836.0 232:18432.0 233:8562.0 234:1502.0 235:361.0 236:88.0 237:27.0 238:51.0 239:64.0 240:127.0 241:764.0 242:1698.0 243:6569.0 244:2851.0 245:2837.0 246:724.0 247:325.0 248:74.0 249:92.0 250:37.0 251:14.0 252:12.0 253:8.0 254:1.0 255:6.0 256:97.0 257:234.0 258:14267.0 259:4097.0 260:1568.0 261:402.0 262:1172.0 263:459.0 264:193.0 265:224.0 266:40.0 267:25.0 270:1.0 271:47.0 273:22.0 274:44.0 275:49.0 276:57.0 278:55.0 279:48.0 280:13.0 281:77.0 282:16.0 283:23.0 285:19.0 286:51.0 287:121.0 288:134.0 289:107.0 290:55.0 291:93.0 292:411.0 293:168.0 294:88.0 295:42.0 296:1.0 297:10.0 298:22.0 299:141.0 300:67.0 301:103.0 302:77.0 303:274.0 304:130.0 305:331.0 306:132.0 308:28.0 309:34.0 311:13.0 313:21.0 314:45.0 315:266.0 316:2257.0 317:861.0 318:401.0 319:165.0 320:69.0 321:54.0 322:22.0 323:27.0 324:15.0 325:25.0 326:7.0 327:4.0 328:14.0 329:17.0 330:135.0 331:216.0 332:164.0 333:3802.0 334:1108.0 335:600.0 336:154.0 337:22.0 342:7.0 347:99.0 348:2992.0 349:919.0 350:465.0 351:81.0 352:4.0 354:3.0 358:1.0 368:7.0 370:1.0 376:11.0 377:5.0 378:1.0 384:8.0 386:11.0 391:3.0 393:4.0 394:3.0 396:3.0 398:11.0 401:1.0 403:3.0 404:1.0 405:1.0 406:1.0 407:1.0 410:1.0 411:2.0 415:2.0 416:1.0 418:1.0 419:8.0 420:14.0 424:13.0 427:3.0 430:9.0 432:7.0 435:1.0 438:1.0 442:3.0 447:12.0 449:7.0 451:1.0 452:3.0 457:1.0 459:2.0 462:3.0 466:3.0 472:10.0 478:4.0 480:9.0 486:1.0 487:15.0 488:3.0 492:3.0 493:3.0 496:6.0 497:3.0 500:1.0	C00152	236
arachidonic acid	835751	91	221544	85:103.0 86:58.0 89:43.0 91:3717.0 92:800.0 93:1794.0 94:692.0 95:565.0 96:72.0 97:63.0 99:35.0 101:2.0 103:141.0 104:139.0 105:1354.0 106:995.0 107:533.0 108:496.0 109:183.0 110:23.0 113:1.0 114:14.0 115:171.0 116:201.0 117:1990.0 118:216.0 119:981.0 120:531.0 121:214.0 122:66.0 123:31.0 128:63.0 129:1007.0 130:234.0 131:590.0 132:159.0 133:390.0 134:79.0 135:85.0 136:10.0 138:2.0 141:73.0 142:26.0 143:100.0 144:21.0 145:322.0 146:111.0 147:115.0 148:72.0 149:54.0 150:5.0 151:3.0 153:4.0 155:12.0 157:63.0 158:13.0 159:122.0 160:41.0 161:129.0 162:48.0 167:14.0 169:64.0 170:9.0 171:138.0 172:9.0 173:116.0 174:68.0 175:102.0 183:3.0 185:173.0 186:9.0 187:37.0 188:7.0 192:32.0 197:12.0 198:7.0 200:12.0 201:23.0 207:18.0 213:17.0 215:2.0 216:7.0 223:11.0 238:21.0 241:4.0 268:12.0 364:1.0 378:1.0 408:10.0 412:5.0 429:1.0 470:3.0	n/a	5312542
arachidic acid	855930	117	410997	85:8076.0 86:1336.0 87:2806.0 88:1176.0 89:5648.0 90:1111.0 91:1527.0 93:2516.0 95:11286.0 97:16029.0 98:12627.0 99:6902.0 101:2502.0 103:3568.0 105:5753.0 106:657.0 107:1712.0 108:668.0 109:4549.0 110:895.0 111:6335.0 112:3607.0 113:262.0 114:1039.0 116:13297.0 117:250292.0 118:23302.0 119:11195.0 121:2480.0 123:2019.0 124:404.0 125:1020.0 129:108709.0 130:9152.0 131:33480.0 132:90807.0 133:18361.0 134:4829.0 135:1993.0 136:449.0 137:494.0 139:459.0 141:302.0 143:8775.0 144:1190.0 145:63978.0 146:8131.0 147:2565.0 149:583.0 155:1172.0 156:415.0 157:1347.0 159:4605.0 160:604.0 167:323.0 168:104.0 169:2185.0 171:5020.0 172:883.0 173:1141.0 177:986.0 181:291.0 182:523.0 184:167.0 185:6212.0 186:919.0 187:4863.0 188:1109.0 196:162.0 199:801.0 201:11292.0 202:1976.0 203:444.0 208:945.0 213:1342.0 214:380.0 215:789.0 216:326.0 217:1677.0 218:629.0 223:450.0 224:173.0 227:1456.0 228:199.0 229:1143.0 231:428.0 235:298.0 238:207.0 241:1575.0 242:492.0 243:2858.0 244:376.0 245:137.0 246:411.0 247:114.0 248:266.0 251:331.0 255:682.0 256:974.0 257:2013.0 258:231.0 259:191.0 264:139.0 265:440.0 266:107.0 269:659.0 270:319.0 272:536.0 278:145.0 285:1140.0 286:767.0 287:133.0 294:178.0 297:411.0 299:706.0 301:99.0 305:407.0 311:199.0 312:202.0 313:331.0 318:1621.0 319:153.0 321:185.0 324:211.0 325:1852.0 326:339.0 327:571.0 332:58.0 333:116.0 336:282.0 341:1356.0 345:98.0 353:148.0 355:336.0 356:282.0 360:134.0 361:126.0 364:163.0 368:1312.0 369:22452.0 370:7704.0 371:1789.0 372:380.0 378:95.0 380:123.0 384:2806.0 385:607.0 387:243.0 388:146.0 391:253.0 396:74.0 398:61.0 399:116.0 400:103.0 406:98.0 417:296.0 420:51.0 422:81.0 427:74.0 439:62.0 444:123.0 446:44.0 449:109.0 464:188.0 467:79.0 478:115.0 500:91.0	C06425	10467
arabitol	572600	307	417461	85:4233.0 86:3830.0 87:6887.0 88:4815.0 89:16099.0 90:2622.0 91:1796.0 92:378.0 93:502.0 94:388.0 95:243.0 96:420.0 97:1306.0 98:647.0 99:4322.0 100:2592.0 101:21483.0 102:4836.0 103:293091.0 104:28201.0 105:16438.0 106:1946.0 107:39369.0 108:2335.0 109:234.0 110:15469.0 111:2715.0 112:616.0 113:5140.0 114:896.0 115:6190.0 116:12416.0 117:113909.0 118:11263.0 119:10635.0 120:945.0 121:553.0 122:115.0 123:93.0 125:367.0 126:522.0 127:3834.0 128:666.0 129:143206.0 130:25876.0 131:27627.0 132:5434.0 133:59995.0 134:23064.0 135:7342.0 136:933.0 137:126.0 139:166.0 140:242.0 141:1405.0 142:1862.0 143:10074.0 144:1711.0 145:4535.0 146:826.0 147:318627.0 148:52373.0 149:33117.0 150:4373.0 151:2781.0 152:324.0 153:1592.0 154:462.0 155:5490.0 156:1021.0 157:14811.0 158:3109.0 159:3069.0 160:1043.0 161:1938.0 162:516.0 163:3682.0 164:480.0 165:403.0 166:134.0 167:62.0 168:29.0 169:1382.0 170:2849.0 171:3166.0 172:800.0 173:1261.0 174:774.0 175:6393.0 176:1031.0 177:4723.0 178:1058.0 179:614.0 180:298.0 181:181.0 182:186.0 183:224.0 184:10723.0 185:520.0 186:379.0 187:556.0 188:476.0 189:37867.0 190:11158.0 191:24450.0 192:6172.0 193:2691.0 194:714.0 195:111.0 196:156.0 197:257.0 198:103.0 199:1212.0 200:85.0 201:1394.0 202:879.0 203:21245.0 204:54675.0 205:131964.0 206:29615.0 207:16194.0 208:2961.0 209:650.0 210:195.0 212:93.0 213:90.0 214:88.0 215:1833.0 216:1016.0 217:380144.0 218:95485.0 219:39445.0 220:8676.0 221:11448.0 222:3334.0 223:1245.0 224:623.0 226:188.0 228:192.0 229:5629.0 230:2197.0 231:2348.0 232:741.0 233:274.0 234:181.0 235:82.0 236:82.0 237:164.0 238:84.0 239:6.0 241:17.0 242:769.0 243:15590.0 244:4766.0 245:3023.0 246:876.0 247:1051.0 248:357.0 249:248.0 250:100.0 251:19.0 252:30.0 254:7.0 255:48.0 256:100.0 257:114.0 258:121.0 259:252.0 260:255.0 261:127.0 262:124.0 263:134.0 264:269.0 265:570.0 266:153.0 267:148.0 268:134.0 270:46.0 271:212.0 272:108.0 273:162.0 274:23.0 275:86.0 276:61.0 277:13585.0 278:5812.0 279:2959.0 280:1008.0 282:19.0 283:26.0 285:16.0 289:86.0 290:12.0 291:5234.0 292:2023.0 293:1060.0 294:230.0 299:16.0 300:55.0 302:6.0 303:174.0 304:156.0 305:4664.0 306:6418.0 307:57475.0 308:20043.0 309:9391.0 310:2085.0 311:547.0 312:54.0 313:42.0 314:6.0 315:34.0 316:27.0 317:4864.0 318:2244.0 319:27935.0 320:11921.0 321:5821.0 322:1246.0 323:416.0 325:79.0 331:164.0 332:3760.0 333:1566.0 334:798.0 335:192.0 348:25.0 350:41.0 351:81.0 352:50.0 353:11.0 368:7.0 373:15.0 388:13.0 391:4.0 393:26.0 394:13.0 395:1074.0 396:408.0 397:218.0 398:53.0 399:21.0 402:4.0 405:12.0 406:24.0 407:267.0 408:154.0 409:155.0 410:24.0 417:2.0 421:40.0 422:823.0 423:290.0 424:269.0 425:14.0 439:6.0 442:23.0 443:10.0 449:8.0 457:5.0 460:35.0 471:2.0 488:24.0 490:3.0 491:3.0	C01904	94154
arabinose	546892	217	202065	85:160.0 86:252.0 87:292.0 88:166.0 89:2168.0 90:172.0 92:26.0 94:21.0 98:58.0 99:73.0 100:685.0 101:880.0 102:422.0 103:18038.0 104:1788.0 105:1402.0 106:81.0 108:1.0 109:1.0 111:16.0 112:21.0 113:153.0 114:341.0 115:413.0 116:237.0 117:1997.0 118:201.0 119:257.0 126:57.0 127:32.0 128:88.0 129:1766.0 130:344.0 131:864.0 132:155.0 133:2237.0 134:282.0 135:165.0 137:1.0 140:28.0 142:93.0 143:446.0 144:31.0 145:172.0 146:11.0 147:6112.0 148:866.0 149:590.0 150:37.0 151:14.0 153:1.0 154:1.0 157:11.0 158:100.0 159:15.0 160:1353.0 161:218.0 162:38.0 163:204.0 164:19.0 165:3.0 168:103.0 169:28.0 172:50.0 173:65.0 174:153.0 175:110.0 176:3.0 177:26.0 184:1.0 185:4.0 186:10.0 189:1526.0 190:205.0 191:445.0 192:29.0 193:3.0 198:62.0 200:19.0 201:19.0 202:2.0 203:23.0 204:572.0 205:546.0 206:88.0 207:64.0 208:6.0 215:11.0 216:93.0 217:5632.0 218:1265.0 219:472.0 220:39.0 221:110.0 222:5.0 228:24.0 229:6.0 230:2.0 231:74.0 232:46.0 233:200.0 234:86.0 235:2.0 236:4.0 240:7.0 242:23.0 243:5.0 244:24.0 246:12.0 248:9.0 250:1.0 256:47.0 257:29.0 258:3.0 259:2.0 261:2.0 262:65.0 264:8.0 272:7.0 273:1.0 274:13.0 276:1.0 277:259.0 278:73.0 279:34.0 285:3.0 287:1.0 288:3.0 291:33.0 292:4.0 294:1.0 295:1.0 296:3.0 297:6.0 302:1.0 303:2.0 304:1.0 307:1557.0 308:350.0 309:146.0 310:13.0 320:1.0 322:4.0 330:19.0 331:14.0 332:1.0 333:1.0 362:3.0 379:1.0 383:1.0 404:4.0 408:1.0 413:2.0 421:4.0 435:1.0 437:4.0 438:2.0 452:2.0 463:2.0	C00259	229
aminomalonic acid	455266	218	240264	86:10873.0 87:1358.0 88:545.0 91:23.0 97:4.0 98:955.0 99:243.0 100:5490.0 101:1270.0 102:689.0 103:1074.0 104:3.0 105:2.0 107:266.0 110:2586.0 111:253.0 114:390.0 115:245.0 116:833.0 117:2473.0 118:364.0 119:19.0 123:127.0 127:1.0 129:573.0 130:2372.0 131:3778.0 132:933.0 133:5230.0 134:635.0 135:17.0 136:543.0 137:149.0 138:98.0 140:22.0 141:32.0 142:30.0 143:37.0 144:1088.0 145:355.0 146:466.0 147:25868.0 148:3733.0 149:1566.0 151:24.0 153:87.0 154:106.0 155:546.0 156:308.0 158:707.0 159:54.0 160:771.0 165:10.0 167:22.0 168:1.0 172:348.0 173:114.0 174:7092.0 175:1250.0 176:330.0 181:239.0 184:1527.0 188:566.0 190:420.0 195:26.0 197:1.0 199:10.0 202:112.0 203:76.0 204:100.0 206:5.0 211:2.0 212:245.0 213:2.0 214:19.0 216:202.0 218:11064.0 219:2508.0 220:1006.0 223:13.0 225:64.0 226:112.0 227:67.0 228:3234.0 229:383.0 230:1008.0 231:84.0 232:1.0 240:3.0 244:4.0 245:60.0 246:3.0 248:1427.0 249:457.0 250:108.0 254:7.0 256:7.0 267:1.0 274:1.0 276:147.0 278:12.0 287:2.0 288:6.0 290:16.0 292:2249.0 293:698.0 294:329.0 297:6.0 299:1.0 301:29.0 304:125.0 305:77.0 307:79.0 308:23.0 309:50.0 310:29.0 319:68.0 320:3274.0 321:1148.0 322:535.0 323:68.0 331:17.0 332:3.0 348:3.0 359:11.0 361:1.0 373:22.0 381:3.0 480:9.0 493:7.0	C00872	100714
alpha ketoglutaric acid	507734	198	200425	85:391.0 86:157.0 87:197.0 88:83.0 89:3128.0 90:249.0 91:359.0 92:18.0 93:33.0 94:2.0 95:43.0 96:9.0 97:842.0 98:144.0 99:219.0 100:122.0 101:471.0 102:91.0 103:908.0 104:48.0 105:69.0 108:3.0 109:9.0 110:31.0 111:395.0 112:805.0 113:115.0 114:22.0 115:301.0 116:23.0 119:30.0 124:1.0 125:68.0 126:385.0 127:113.0 128:97.0 129:209.0 130:28.0 131:109.0 132:19.0 133:322.0 134:31.0 135:11.0 137:1.0 138:3.0 139:5.0 140:25.0 141:4.0 142:14.0 143:34.0 144:17.0 145:33.0 147:2642.0 148:379.0 149:207.0 150:28.0 151:3.0 153:9.0 154:225.0 155:35.0 156:1276.0 157:181.0 158:93.0 159:31.0 160:16.0 161:6.0 162:1.0 163:13.0 166:1.0 167:3.0 168:2.0 170:417.0 171:103.0 172:138.0 173:89.0 174:22.0 179:2.0 181:2.0 182:39.0 183:22.0 184:22.0 185:6.0 186:435.0 187:50.0 188:16.0 190:9.0 191:3.0 193:18.0 197:1.0 198:1306.0 199:209.0 200:96.0 201:95.0 202:284.0 203:25.0 204:4.0 206:3.0 207:39.0 213:1.0 214:3.0 215:3.0 217:25.0 221:68.0 223:37.0 224:2.0 227:1.0 229:268.0 230:50.0 231:4.0 232:1.0 237:7.0 239:1.0 240:4.0 242:2.0 243:949.0 244:326.0 245:76.0 246:19.0 248:1.0 249:1.0 253:3.0 255:4.0 261:1.0 265:1.0 267:34.0 268:1.0 271:1.0 272:9.0 273:22.0 274:3.0 275:1.0 277:7.0 281:59.0 282:31.0 286:4.0 288:311.0 289:86.0 290:20.0 291:3.0 292:2.0 298:1.0 301:1.0 304:243.0 305:46.0 306:8.0 311:1.0 312:2.0 313:2.0 315:4.0 319:3.0 322:5.0 324:2.0 325:2.0 327:33.0 328:6.0 332:1.0 341:9.0 342:3.0 345:2.0 346:1.0 349:1.0 351:3.0 352:1.0 353:3.0 354:5.0 355:117.0 356:37.0 357:5.0 358:5.0 359:3.0 366:1.0 367:3.0 371:1.0 374:1.0 375:1.0 381:3.0 385:6.0 390:2.0 392:1.0 397:2.0 401:14.0 404:1.0 405:2.0 407:1.0 410:1.0 418:2.0 422:5.0 423:5.0 424:1.0 431:3.0 434:4.0 435:1.0 444:4.0 447:2.0 450:1.0 456:4.0 461:2.0 466:1.0 467:1.0 469:2.0 470:1.0 474:4.0 475:1.0 479:5.0 482:4.0 484:1.0 487:2.0 489:1.0 495:3.0	C00026	51
allantoic acid	646921	428	284552	86:325.0 88:53.0 89:814.0 90:69.0 92:4.0 93:990.0 94:15.0 95:7.0 96:12.0 97:76.0 98:559.0 99:2503.0 100:35253.0 103:435.0 104:159.0 105:1199.0 106:113.0 107:5627.0 108:3.0 110:1467.0 112:73.0 113:522.0 114:1135.0 115:369.0 116:1628.0 120:35.0 121:78.0 122:5.0 123:3.0 125:22.0 126:53.0 130:4126.0 131:814.0 132:1691.0 134:1476.0 137:7.0 138:134.0 139:529.0 140:299.0 141:2824.0 142:2040.0 144:73.0 146:3076.0 149:791.0 150:72.0 151:45.0 152:23.0 155:868.0 156:2552.0 157:2942.0 158:1810.0 159:149.0 160:3631.0 161:607.0 162:196.0 163:145.0 164:45.0 165:25.0 166:9.0 167:97.0 170:549.0 171:8195.0 172:7130.0 173:3048.0 174:2620.0 177:32.0 178:26.0 179:17.0 180:20.0 181:13.0 182:227.0 183:55.0 184:1999.0 186:741.0 187:1068.0 188:72648.0 189:8492.0 190:4685.0 196:206.0 197:178.0 198:1209.0 199:1179.0 200:263.0 202:814.0 207:7.0 208:14.0 209:18.0 210:65.0 211:13.0 212:638.0 213:1025.0 214:310.0 215:614.0 216:316.0 221:52.0 222:16.0 223:82.0 224:5.0 225:3.0 227:61.0 229:309.0 234:53.0 235:24.0 236:3.0 237:7.0 238:4.0 240:159.0 241:198.0 242:935.0 243:1770.0 244:393.0 245:1640.0 246:648.0 247:243.0 249:8.0 250:3.0 251:1.0 252:1.0 253:5.0 254:12.0 255:140.0 256:208.0 257:291.0 258:4.0 260:81.0 261:45.0 262:143.0 263:151.0 264:157.0 266:5.0 267:2.0 268:19.0 270:344.0 272:502.0 273:345.0 274:222.0 275:33.0 276:27.0 277:87.0 281:23.0 284:66.0 285:245.0 286:335.0 287:194.0 288:112.0 289:389.0 292:62.0 298:45.0 299:159.0 300:136.0 301:254.0 302:25.0 303:343.0 304:522.0 307:33.0 308:15.0 309:110.0 310:78.0 311:143.0 312:161.0 313:332.0 314:872.0 315:999.0 316:448.0 318:64.0 319:1392.0 320:334.0 321:207.0 325:16.0 326:56.0 328:193.0 329:865.0 330:1105.0 333:78.0 339:18.0 340:65.0 341:123.0 342:13.0 343:65.0 344:65.0 349:275.0 350:137.0 351:77.0 352:8.0 353:118.0 354:95.0 355:100.0 356:1470.0 357:2568.0 358:886.0 359:355.0 360:132.0 361:66.0 362:8.0 364:42.0 365:4.0 366:7.0 367:3.0 371:38.0 372:38.0 375:16.0 377:22.0 378:16.0 382:22.0 384:31.0 385:78.0 386:51.0 387:250.0 388:374.0 389:55.0 390:96.0 391:41.0 395:19.0 398:32.0 399:7.0 400:106.0 401:72.0 402:815.0 403:3552.0 404:1476.0 405:799.0 406:187.0 407:7.0 409:10.0 410:9.0 412:4.0 413:122.0 414:58.0 415:201.0 419:5.0 421:5.0 426:16.0 427:779.0 428:11164.0 429:5960.0 430:3358.0 431:562.0 432:122.0 443:16.0 444:39.0 445:66.0 451:316.0 452:97.0 453:64.0 454:52.0 455:45.0 457:21.0 459:15.0 463:5.0 465:9.0 468:13.0 470:33.0 472:20.0 473:26.0 474:14.0 475:3.0 476:9.0 477:2.0 479:7.0 480:12.0 481:8.0 484:32.0 485:16.0 486:24.0 487:25.0 489:84.0 490:27.0 492:25.0 493:30.0 494:29.0 495:8.0 496:31.0	C00499	203
alanine	236539	116	213144	86:386.0 88:13.0 89:45.0 90:32.0 95:15.0 99:6.0 100:445.0 101:56.0 102:231.0 103:119.0 106:12.0 107:9.0 108:70.0 110:129.0 114:1.0 116:7840.0 117:911.0 118:162.0 126:78.0 128:258.0 130:365.0 131:55.0 146:337.0 147:3533.0 148:255.0 149:173.0 151:8.0 162:22.0 184:129.0 190:155.0 217:2.0 218:42.0 439:1.0 450:3.0	C00041	5950
adipic acid	475399	111	218815	85:15.0 86:93.0 94:8.0 95:78.0 96:4.0 99:123.0 102:79.0 107:140.0 109:4.0 111:2899.0 112:116.0 113:68.0 114:100.0 116:84.0 117:256.0 120:3.0 121:6.0 123:9.0 124:32.0 125:23.0 126:70.0 129:429.0 130:50.0 131:111.0 132:49.0 135:6.0 136:2.0 139:26.0 140:7.0 141:1155.0 142:126.0 143:86.0 144:25.0 145:58.0 147:257.0 148:18.0 149:40.0 151:32.0 155:1.0 156:14.0 157:226.0 159:205.0 164:4.0 165:3.0 170:51.0 171:78.0 172:499.0 173:83.0 174:33.0 180:11.0 181:8.0 184:58.0 185:304.0 186:88.0 189:2.0 191:13.0 192:3.0 193:3.0 196:2.0 201:1.0 208:1.0 215:42.0 217:102.0 218:4.0 221:31.0 222:3.0 228:1.0 233:1.0 236:2.0 238:2.0 241:3.0 248:1.0 249:2.0 253:1.0 254:1.0 255:1.0 258:80.0 259:36.0 265:1.0 271:3.0 272:10.0 273:1.0 274:11.0 275:141.0 276:48.0 282:2.0 283:1.0 284:1.0 285:6.0 286:1.0 287:1.0 295:8.0 296:7.0 304:2.0 306:8.0 307:8.0 313:8.0 314:2.0 328:1.0 330:3.0 331:1.0 340:12.0 341:2.0 352:1.0 356:1.0 390:6.0 392:8.0 421:1.0 433:1.0 472:4.0 485:10.0 491:2.0	C06104	196
adenosine-5-phosphate	1039143	169	362152	101:99.0 104:1.0 113:25.0 115:11.0 118:41.0 129:165.0 132:25.0 133:103.0 138:35.0 140:96.0 142:123.0 147:265.0 148:8.0 151:25.0 153:3.0 159:1.0 164:51.0 165:219.0 169:2453.0 170:192.0 171:141.0 172:17.0 173:33.0 176:68.0 177:16.0 179:239.0 180:41.0 181:93.0 183:47.0 189:4.0 192:723.0 193:294.0 194:78.0 195:30.0 197:23.0 204:82.0 206:121.0 207:186.0 208:342.0 209:65.0 210:43.0 211:491.0 212:154.0 215:34.0 216:7.0 217:14.0 221:111.0 225:161.0 226:151.0 229:48.0 230:1007.0 231:149.0 232:43.0 234:11.0 236:321.0 237:47.0 238:12.0 239:61.0 243:309.0 244:50.0 245:4.0 251:37.0 254:17.0 258:441.0 259:95.0 264:19.0 265:62.0 266:36.0 271:3.0 273:12.0 277:25.0 278:45.0 280:54.0 281:27.0 282:153.0 283:20.0 285:2.0 291:29.0 293:3.0 299:403.0 300:54.0 306:80.0 308:54.0 311:1.0 315:1220.0 316:326.0 317:132.0 318:43.0 320:32.0 322:35.0 323:44.0 324:11.0 325:80.0 337:94.0 338:12.0 341:58.0 342:50.0 343:38.0 355:8.0 357:90.0 367:7.0 371:12.0 376:3.0 382:120.0 383:8.0 384:22.0 387:7.0 401:78.0 403:2.0 466:5.0	C00020	6083
aconitic acid	589666	229	616467	85:309.0 86:123.0 87:315.0 88:41.0 89:256.0 93:219.0 94:29.0 95:687.0 96:637.0 97:1607.0 98:275.0 99:271.0 100:135.0 102:6.0 103:200.0 105:14.0 106:44.0 107:341.0 109:23.0 111:247.0 112:143.0 113:368.0 115:140.0 116:470.0 117:699.0 118:7.0 119:344.0 121:108.0 123:67.0 124:5.0 125:116.0 128:148.0 129:35.0 131:814.0 132:53.0 133:3693.0 134:1344.0 135:454.0 136:88.0 139:550.0 140:62.0 141:801.0 142:219.0 143:128.0 144:8.0 146:3.0 147:27880.0 148:4302.0 149:4610.0 150:561.0 151:250.0 152:66.0 153:70.0 154:141.0 155:368.0 156:162.0 157:607.0 158:62.0 159:182.0 161:60.0 163:3.0 165:13.0 169:478.0 170:56.0 171:155.0 172:8.0 173:37.0 177:92.0 178:21.0 181:3.0 182:153.0 183:187.0 184:416.0 185:175.0 190:6.0 193:41.0 196:31.0 197:42.0 198:68.0 201:43.0 202:52.0 203:6.0 207:109.0 209:1.0 211:1435.0 212:254.0 213:885.0 214:172.0 215:2055.0 216:348.0 217:65.0 219:4.0 221:535.0 222:90.0 223:12.0 227:38.0 228:228.0 229:5671.0 230:1049.0 231:612.0 232:112.0 241:72.0 243:59.0 245:129.0 246:42.0 249:11.0 253:2.0 256:83.0 257:187.0 258:89.0 259:183.0 264:6.0 266:25.0 271:18.0 272:206.0 273:222.0 274:119.0 275:17.0 283:1.0 285:753.0 286:232.0 287:310.0 288:44.0 297:5.0 300:325.0 301:28.0 302:64.0 303:458.0 304:89.0 305:35.0 306:29.0 311:2.0 313:14.0 314:8.0 315:32.0 317:1.0 318:2.0 333:9.0 336:1.0 341:2.0 344:1.0 346:164.0 350:4.0 354:25.0 355:1.0 357:1.0 358:7.0 359:9.0 370:16.0 372:28.0 373:19.0 374:8.0 375:1350.0 376:603.0 377:203.0 378:50.0 387:1.0 389:6.0 392:28.0 400:13.0 407:4.0 411:28.0 418:2.0 427:13.0 429:27.0 438:33.0 442:9.0 443:33.0 445:2.0 446:3.0 456:3.0 464:24.0 469:4.0 476:17.0 481:6.0 491:30.0 496:13.0 498:4.0 499:2.0
acetophenone NIST	238719	105	211899	89:112.0 91:60.0 102:191.0 105:6347.0 106:446.0 112:1.0 113:11.0 114:6.0 117:4.0 120:1676.0 121:117.0 124:6.0 126:3.0 139:41.0 148:16.0 154:13.0 155:4.0 158:3.0 170:69.0 173:2.0 177:2.0 179:3.0 188:5.0 191:6.0 192:4.0 193:5.0 194:2.0 198:27.0 201:3.0 204:1.0 206:1.0 224:4.0 228:13.0 241:1.0 244:16.0 251:1.0 253:6.0 256:12.0 258:1.0 261:3.0 264:1.0 265:7.0 266:3.0 270:1.0 273:2.0 275:1.0 289:6.0 290:3.0 292:2.0 293:1.0 295:2.0 296:1.0 298:5.0 302:2.0 309:7.0 312:4.0 313:2.0 314:3.0 316:1.0 319:1.0 321:1.0 322:3.0 332:2.0 334:3.0 337:1.0 338:2.0 339:1.0 343:4.0 346:4.0 351:4.0 353:10.0 355:5.0 358:7.0 359:4.0 365:1.0 369:1.0 370:1.0 371:5.0 374:1.0 380:3.0 383:6.0 384:5.0 385:5.0 389:1.0 396:2.0 398:11.0 404:1.0 406:1.0 410:3.0 412:8.0 413:4.0 415:3.0 416:1.0 417:5.0 422:1.0 425:9.0 435:3.0 436:5.0 441:2.0 442:7.0 443:1.0 447:2.0 450:1.0 454:2.0 456:1.0 458:1.0 462:2.0 465:10.0 469:2.0 470:3.0 475:5.0 477:6.0 478:5.0 479:1.0 480:1.0 489:1.0 491:10.0 494:5.0 495:2.0 499:3.0	C07113	7410
6-deoxyglucitol NIST	595333	117	200501	85:426.0 86:112.0 87:609.0 88:301.0 89:1337.0 90:134.0 91:442.0 92:147.0 93:53.0 94:30.0 95:464.0 96:47.0 97:61.0 98:42.0 99:384.0 100:72.0 101:1856.0 102:396.0 103:7717.0 104:716.0 105:466.0 106:54.0 107:60.0 108:23.0 109:35.0 110:43.0 111:117.0 112:33.0 113:296.0 114:74.0 115:915.0 116:785.0 117:32379.0 118:3426.0 119:1559.0 120:148.0 121:52.0 122:29.0 123:24.0 124:9.0 125:46.0 126:9.0 127:233.0 128:38.0 129:7419.0 130:1168.0 131:3826.0 132:475.0 133:3631.0 134:477.0 135:303.0 136:43.0 137:18.0 138:31.0 139:40.0 140:16.0 141:195.0 142:96.0 143:2366.0 144:315.0 145:265.0 146:58.0 147:16496.0 148:2597.0 149:1767.0 150:236.0 151:223.0 152:54.0 153:14.0 154:22.0 155:89.0 156:30.0 157:2562.0 158:383.0 159:248.0 160:63.0 161:176.0 162:51.0 163:375.0 164:81.0 165:55.0 166:44.0 167:358.0 168:69.0 169:126.0 170:24.0 171:287.0 172:70.0 173:84.0 174:43.0 175:262.0 176:67.0 177:194.0 178:32.0 179:40.0 180:25.0 181:14.0 182:13.0 183:37.0 184:41.0 185:71.0 186:34.0 187:40.0 188:23.0 189:1095.0 190:315.0 191:492.0 192:119.0 193:84.0 194:37.0 195:20.0 196:16.0 197:17.0 198:9.0 199:11.0 200:1.0 201:113.0 202:52.0 203:403.0 204:690.0 205:6039.0 206:1148.0 207:668.0 208:137.0 209:56.0 210:11.0 211:12.0 212:9.0 213:4.0 214:1.0 215:56.0 216:29.0 217:4316.0 218:1129.0 219:2850.0 220:597.0 221:548.0 222:128.0 223:82.0 224:33.0 225:10.0 226:9.0 227:6.0 228:5.0 229:721.0 230:260.0 231:1309.0 232:395.0 233:165.0 234:50.0 235:17.0 236:12.0 237:22.0 238:7.0 239:21.0 240:13.0 241:34.0 242:21.0 243:70.0 244:30.0 245:52.0 246:25.0 247:44.0 248:34.0 249:31.0 250:34.0 251:18.0 252:9.0 253:10.0 254:18.0 255:17.0 256:29.0 257:428.0 258:122.0 259:76.0 260:17.0 261:21.0 262:23.0 263:19.0 264:12.0 265:35.0 266:15.0 267:1.0 268:9.0 271:2.0 272:12.0 273:18.0 274:20.0 275:13.0 276:19.0 277:754.0 278:292.0 279:141.0 280:37.0 281:8.0 282:7.0 283:4.0 284:10.0 285:14.0 286:11.0 287:5.0 288:15.0 289:9.0 290:5.0 291:383.0 292:130.0 293:94.0 294:28.0 295:8.0 296:2.0 297:15.0 298:5.0 299:18.0 301:7.0 303:11.0 304:22.0 305:236.0 306:124.0 307:482.0 308:155.0 309:87.0 310:15.0 311:12.0 312:17.0 313:9.0 314:11.0 315:12.0 316:6.0 317:10.0 318:133.0 319:4411.0 320:1426.0 321:885.0 322:248.0 323:93.0 324:30.0 325:18.0 326:13.0 327:20.0 328:13.0 330:16.0 331:207.0 332:69.0 333:122.0 334:52.0 335:26.0 336:9.0 337:12.0 338:8.0 339:1.0 340:17.0 341:11.0 342:17.0 343:2.0 344:7.0 345:13.0 346:44.0 347:20.0 348:8.0 349:23.0 350:8.0 351:5.0 352:9.0 353:17.0 354:4.0 355:5.0 356:15.0 357:5.0 358:5.0 359:4.0 360:9.0 361:18.0 362:5.0 363:14.0 365:5.0 367:6.0 368:11.0 369:13.0 370:16.0 371:9.0 372:6.0 373:11.0 374:9.0 375:6.0 376:8.0 377:5.0 378:9.0 379:18.0 380:5.0 381:2.0 382:18.0 384:18.0 385:22.0 386:8.0 387:14.0 388:8.0 390:3.0 391:6.0 392:15.0 395:14.0 396:21.0 397:15.0 398:6.0 400:17.0 401:1.0 402:13.0 403:4.0 404:13.0 405:3.0 406:7.0 407:2.0 408:21.0 409:23.0 410:9.0 411:3.0 412:7.0 413:16.0 414:1.0 415:14.0 416:3.0 417:10.0 418:22.0 419:4.0 420:15.0 421:14.0 422:2.0 423:18.0 424:11.0 425:11.0 426:7.0 427:2.0 428:9.0 429:7.0 430:7.0 431:4.0 432:2.0 433:21.0 434:17.0 435:4.0 436:22.0 437:12.0 438:28.0 439:9.0 440:7.0 441:10.0 442:13.0 443:9.0 444:6.0 445:15.0 446:13.0 447:10.0 448:8.0 451:7.0 452:10.0 453:2.0 454:7.0 455:12.0 456:13.0 457:4.0 458:17.0 459:7.0 460:9.0 461:9.0 462:17.0 463:5.0 464:5.0 466:11.0 467:13.0 468:12.0 469:12.0 470:12.0 471:25.0 472:9.0 473:13.0 474:6.0 475:16.0 476:6.0 477:6.0 478:9.0 479:2.0 480:3.0 481:3.0 482:8.0 483:21.0 484:11.0 486:26.0 488:5.0 489:12.0 490:8.0 491:17.0 492:14.0 493:15.0 494:4.0 495:7.0 496:10.0 497:5.0 498:3.0 499:5.0 500:4.0	n/a	151266
5-methoxytryptamine	863982	174	200896	85:60.0 86:6421.0 87:564.0 88:251.0 89:60.0 92:64.0 95:4.0 96:2.0 97:2.0 99:16.0 100:2946.0 101:522.0 102:429.0 103:211.0 104:23.0 105:8.0 106:3.0 107:5.0 113:36.0 114:51.0 115:178.0 116:177.0 117:520.0 118:78.0 119:25.0 121:2.0 126:2.0 127:24.0 128:71.0 129:122.0 130:1040.0 131:531.0 132:165.0 133:139.0 134:36.0 141:4.0 142:44.0 143:61.0 144:121.0 145:61.0 146:609.0 147:978.0 148:105.0 149:51.0 152:1.0 156:25.0 158:122.0 159:45.0 160:38.0 161:15.0 169:30.0 170:19.0 172:205.0 173:48.0 174:22454.0 175:4171.0 176:1777.0 177:143.0 178:26.0 179:11.0 184:48.0 185:5.0 186:155.0 187:24.0 188:23.0 189:11.0 190:9.0 191:3.0 198:15.0 199:9.0 200:72.0 201:29.0 202:368.0 203:59.0 207:133.0 214:15.0 216:49.0 217:136.0 218:62.0 219:3.0 221:126.0 222:3.0 223:2.0 228:4.0 230:33.0 231:7.0 232:39.0 233:35.0 234:15.0 235:6.0 244:8.0 246:14.0 249:2.0 258:6.0 260:156.0 261:29.0 262:17.0 263:2.0 267:4.0 270:1.0 272:4.0 273:4.0 274:24.0 275:15.0 276:6.0 278:2.0 281:68.0 287:7.0 288:45.0 289:21.0 290:494.0 291:158.0 292:47.0 293:1.0 302:27.0 303:23.0 304:14.0 308:1.0 310:1.0 315:1.0 320:3.0 334:1.0 335:3.0 339:1.0 341:6.0 346:1.0 355:48.0 356:2.0 361:145.0 362:44.0 363:12.0 370:1.0 375:2.0 383:1.0 386:2.0 409:2.0 416:2.0 419:1.0 425:1.0 429:2.0 448:12.0 449:75.0 450:30.0 451:13.0 452:3.0 464:25.0 465:4.0 467:2.0 470:3.0	C05659	1833
5-hydroxynorvaline NIST	494838	142	200384	85:486.0 86:383.0 87:466.0 88:225.0 89:221.0 90:105.0 91:83.0 92:9.0 93:68.0 94:22.0 95:67.0 96:168.0 97:144.0 98:507.0 99:485.0 100:3529.0 101:1027.0 102:417.0 103:1130.0 104:117.0 105:237.0 106:53.0 107:41.0 108:21.0 109:68.0 110:155.0 111:69.0 112:192.0 113:142.0 114:428.0 115:1305.0 116:431.0 117:441.0 118:132.0 119:271.0 120:42.0 121:33.0 122:14.0 123:47.0 124:114.0 125:31.0 126:260.0 127:101.0 128:2286.0 129:467.0 130:411.0 131:741.0 132:533.0 133:1911.0 134:322.0 135:185.0 136:40.0 137:44.0 138:27.0 139:32.0 140:90.0 141:66.0 142:15588.0 143:2479.0 144:1020.0 145:392.0 146:123.0 147:4247.0 148:768.0 149:813.0 150:139.0 151:46.0 152:39.0 153:28.0 154:274.0 155:105.0 156:88.0 157:41.0 158:123.0 159:94.0 160:224.0 161:73.0 162:35.0 163:13.0 164:30.0 165:23.0 166:15.0 167:13.0 168:30.0 169:32.0 170:192.0 171:61.0 172:165.0 173:53.0 174:225.0 175:56.0 176:69.0 177:76.0 178:28.0 179:10.0 180:16.0 181:7.0 182:12.0 183:3.0 184:27.0 185:22.0 186:59.0 187:22.0 188:147.0 189:45.0 190:53.0 191:68.0 192:24.0 193:15.0 194:4.0 195:8.0 196:5.0 197:9.0 198:30.0 200:26.0 201:27.0 202:116.0 203:81.0 204:43.0 205:33.0 206:37.0 208:4.0 209:5.0 210:3.0 211:8.0 212:12.0 213:25.0 214:19.0 215:24.0 216:881.0 217:329.0 218:597.0 219:11.0 220:34.0 221:10.0 222:1.0 225:6.0 226:11.0 227:15.0 228:39.0 229:19.0 230:47.0 231:58.0 232:6901.0 233:1515.0 234:624.0 235:96.0 236:30.0 237:17.0 238:12.0 239:54.0 240:22.0 241:11.0 242:27.0 243:24.0 244:661.0 245:182.0 246:151.0 247:56.0 248:25.0 249:17.0 250:13.0 251:11.0 252:7.0 254:66.0 255:27.0 256:9.0 257:29.0 258:28.0 259:49.0 260:29.0 261:38.0 262:16.0 263:1.0 264:34.0 265:19.0 266:8.0 268:6.0 269:14.0 270:21.0 272:4.0 273:7.0 274:1.0 275:14.0 276:5.0 278:4.0 279:30.0 280:14.0 281:3.0 283:3.0 284:44.0 285:12.0 286:9.0 287:15.0 288:20.0 289:14.0 290:8.0 291:10.0 292:91.0 293:31.0 294:11.0 295:16.0 296:5.0 297:4.0 298:18.0 299:8.0 300:14.0 301:5.0 302:11.0 303:1.0 304:18.0 305:6.0 306:192.0 307:64.0 308:31.0 309:23.0 310:37.0 311:10.0 312:6.0 313:18.0 314:4.0 315:23.0 316:36.0 317:18.0 318:3.0 319:12.0 320:14.0 321:11.0 322:6.0 323:10.0 324:13.0 325:3.0 326:3.0 327:4.0 328:6.0 330:20.0 331:17.0 332:6.0 333:17.0 334:128.0 335:63.0 336:28.0 337:8.0 338:7.0 339:7.0 341:2.0 342:3.0 343:5.0 344:16.0 345:6.0 346:23.0 347:11.0 348:20.0 349:207.0 350:69.0 351:52.0 352:22.0 353:9.0 354:2.0 355:12.0 357:1.0 359:12.0 360:10.0 361:5.0 362:6.0 363:6.0 364:8.0 365:12.0 366:13.0 367:14.0 368:2.0 369:18.0 370:7.0 371:6.0 372:13.0 373:13.0 374:12.0 375:21.0 376:8.0 377:13.0 378:15.0 379:19.0 380:6.0 382:5.0 383:15.0 384:12.0 385:11.0 386:12.0 387:13.0 388:8.0 389:8.0 390:9.0 391:7.0 392:15.0 393:7.0 394:12.0 395:20.0 396:14.0 397:2.0 398:9.0 399:15.0 400:19.0 401:10.0 403:1.0 404:5.0 406:12.0 407:3.0 408:5.0 409:14.0 410:14.0 411:19.0 412:8.0 413:13.0 414:8.0 415:6.0 416:3.0 417:13.0 418:25.0 419:7.0 420:6.0 421:10.0 422:13.0 423:6.0 424:16.0 425:4.0 426:10.0 427:6.0 428:6.0 429:8.0 431:17.0 432:3.0 433:4.0 434:4.0 435:7.0 436:26.0 437:5.0 438:15.0 439:5.0 440:19.0 441:1.0 442:8.0 443:15.0 444:12.0 445:12.0 446:17.0 447:13.0 448:8.0 449:6.0 450:10.0 451:6.0 452:2.0 453:17.0 454:1.0 455:10.0 456:21.0 457:29.0 459:3.0 460:10.0 461:22.0 462:8.0 463:1.0 464:3.0 465:5.0 466:8.0 467:5.0 468:1.0 469:10.0 470:10.0 471:3.0 472:22.0 473:13.0 474:4.0 475:9.0 476:11.0 477:4.0 478:18.0 479:16.0 481:1.0 482:9.0 483:21.0 484:16.0 485:19.0 486:15.0 487:26.0 488:14.0 489:1.0 490:8.0 491:10.0 492:7.0 493:8.0 494:26.0 495:8.0 496:15.0 497:23.0 498:8.0 499:14.0 500:11.0	n/a	95562
5-aminovaleric acid lactame	275813	170	240643	94:208.0 95:773.0 104:220.0 106:399.0 107:697.0 127:97.0 134:9948.0 135:315.0 136:426.0 137:2035.0 139:737.0 154:3611.0 156:24668.0 157:2929.0 170:8853.0 171:6188.0 184:806.0 185:208.0 186:939.0 187:113.0 197:25.0 199:1265.0 227:1.0 241:19.0 291:5.0 294:3.0 296:38.0 297:4.0 298:2.0 300:74.0 305:4.0 310:8.0 324:6.0 361:13.0 362:3.0 363:8.0 364:22.0 365:2.0 395:14.0 408:2.0 409:4.0 410:21.0 412:2.0 419:16.0 425:15.0 435:23.0 441:12.0 444:6.0 463:10.0 467:1.0 471:7.0 472:12.0 480:11.0 488:12.0 497:4.0	n/a	12665
4-hydroxyproline	487405	230	693195	85:984.0 86:1693.0 88:4344.0 92:207.0 93:546.0 94:361.0 98:1204.0 99:646.0 100:3340.0 101:1857.0 102:777.0 103:1401.0 105:386.0 106:632.0 111:1270.0 113:1529.0 114:526.0 116:608.0 117:1454.0 119:676.0 120:358.0 121:311.0 124:1347.0 125:311.0 126:932.0 128:499.0 130:229.0 131:1039.0 132:979.0 133:5999.0 134:2025.0 135:661.0 138:67.0 139:104.0 140:62589.0 141:8943.0 142:5010.0 144:488.0 145:281.0 146:63.0 147:12145.0 148:1559.0 149:3604.0 150:393.0 151:221.0 152:86.0 153:370.0 155:33.0 157:841.0 159:270.0 160:166.0 161:20.0 162:28.0 164:172.0 165:32.0 166:112.0 169:96.0 170:108.0 172:1166.0 173:170.0 175:271.0 176:277.0 177:44.0 178:161.0 179:135.0 181:21.0 182:175.0 185:584.0 186:189.0 187:194.0 188:508.0 192:93.0 196:48.0 198:83.0 200:75.0 203:114.0 205:2.0 212:69.0 214:478.0 215:270.0 216:625.0 217:60.0 219:42.0 225:1.0 228:756.0 229:293.0 230:53931.0 231:12024.0 232:4763.0 233:917.0 239:1.0 240:554.0 242:19.0 243:21.0 256:38.0 259:101.0 304:2304.0 305:753.0 306:287.0 328:20.0 332:348.0 333:39.0 391:8.0 451:1.0 494:26.0
4-hydroxyphenylacetic acid	541685	296	308448	85:1982.0 87:1171.0 88:824.0 89:16207.0 90:6843.0 91:5836.0 92:714.0 93:1458.0 94:15.0 95:530.0 96:870.0 97:1727.0 101:376.0 103:3051.0 104:3307.0 105:6659.0 106:770.0 107:2665.0 109:891.0 110:3570.0 111:967.0 112:203.0 113:1733.0 115:560.0 117:7113.0 118:1656.0 119:1157.0 121:1880.0 122:446.0 123:759.0 124:137.0 125:231.0 126:407.0 127:238.0 128:111.0 131:2788.0 133:12974.0 134:2841.0 135:8060.0 136:1167.0 137:1661.0 139:317.0 140:3.0 142:201.0 145:620.0 146:135.0 147:6947.0 148:606.0 149:17128.0 150:2917.0 151:1002.0 153:263.0 156:524.0 159:20.0 161:4564.0 162:1125.0 163:14429.0 164:48365.0 165:9455.0 166:2377.0 167:238.0 170:98.0 176:385.0 177:6081.0 178:2048.0 179:56507.0 180:9166.0 181:2784.0 182:400.0 183:307.0 184:598.0 185:181.0 186:14.0 191:5577.0 192:1154.0 193:1486.0 194:274.0 195:430.0 196:88.0 197:53.0 198:557.0 199:75.0 200:4.0 201:14.0 205:987.0 206:2150.0 207:143.0 208:674.0 209:1921.0 210:651.0 211:227.0 214:128.0 215:19.0 219:368.0 220:432.0 221:989.0 223:452.0 224:2.0 225:2408.0 226:402.0 227:210.0 232:348.0 234:105.0 235:358.0 236:372.0 237:2083.0 238:400.0 239:195.0 242:14.0 245:219.0 247:142.0 249:214.0 251:96.0 252:26048.0 253:9118.0 254:2881.0 255:540.0 257:284.0 263:132.0 264:5.0 265:1348.0 266:342.0 267:219.0 268:62.0 272:13.0 278:136.0 280:514.0 281:16768.0 282:3952.0 283:2334.0 284:41.0 285:961.0 286:209.0 287:391.0 288:155.0 290:109.0 292:947.0 294:114.0 295:278.0 296:18054.0 297:3920.0 298:1579.0 299:92.0 302:74.0 306:918.0 307:116.0 308:199.0 309:48.0 311:18.0 312:28.0 314:50.0 317:51.0 318:28.0 319:6.0 320:7.0 321:313.0 322:41.0 323:52.0 326:18.0 327:132.0 333:114.0 334:292.0 335:499.0 336:176.0 337:85.0 339:7.0 345:102.0 346:73.0 348:186.0 349:58.0 350:16.0 351:13.0 352:54.0 353:394.0 355:36.0 356:1.0 357:54.0 362:9.0 363:5.0 364:17.0 365:5.0 367:2.0 368:18.0 372:23.0 373:2024.0 374:733.0 375:304.0 377:44.0 378:3.0 379:23.0 389:34.0 390:60.0 395:20.0 419:15.0 420:1.0 421:5.0 422:2.0 424:48.0 425:88.0 426:28.0 427:219.0 428:27.0 447:1.0 452:35.0 454:2.0 456:1.0 460:2.0 463:18.0 467:12.0 468:29.0 472:7.0 475:4.0 476:2.0 477:1.0 478:17.0 487:5.0 492:44.0 494:23.0 497:7.0	C00642	127
3-phosphoglycerate	611619	299	217821	89:282.0 91:24.0 93:91.0 94:5.0 95:70.0 98:38.0 101:2347.0 102:375.0 103:234.0 104:128.0 105:88.0 106:56.0 107:59.0 115:196.0 116:602.0 117:492.0 119:175.0 120:31.0 121:60.0 123:93.0 124:6.0 129:4.0 130:11.0 131:45.0 133:1871.0 134:314.0 135:528.0 136:47.0 137:161.0 139:17.0 140:47.0 142:52.0 143:659.0 144:41.0 145:2.0 147:4231.0 148:475.0 149:623.0 150:203.0 151:117.0 152:768.0 153:67.0 154:14.0 162:7.0 163:1.0 165:19.0 166:35.0 167:65.0 173:7.0 174:40.0 177:20.0 178:9.0 179:18.0 180:57.0 181:255.0 182:47.0 183:117.0 189:293.0 190:65.0 191:180.0 192:69.0 193:330.0 194:316.0 195:376.0 196:98.0 197:45.0 200:19.0 201:55.0 205:54.0 207:469.0 208:36.0 209:164.0 210:50.0 211:2134.0 212:313.0 213:127.0 214:2.0 217:1111.0 218:79.0 219:21.0 221:114.0 222:13.0 224:74.0 225:265.0 226:83.0 227:1943.0 228:277.0 229:115.0 231:1.0 237:283.0 238:19.0 243:11.0 251:32.0 253:105.0 254:17.0 255:4.0 258:17.0 259:17.0 266:14.0 267:73.0 269:47.0 272:18.0 275:3.0 280:5.0 283:37.0 284:21.0 285:194.0 287:21.0 292:5.0 293:1.0 295:135.0 296:16.0 298:29.0 299:2398.0 300:544.0 301:324.0 302:19.0 303:36.0 307:1.0 310:7.0 312:216.0 313:89.0 314:220.0 315:745.0 316:246.0 317:150.0 318:29.0 328:19.0 332:2.0 333:4.0 334:1.0 341:150.0 342:16.0 343:16.0 352:13.0 355:3.0 356:43.0 357:1182.0 358:368.0 359:195.0 360:30.0 369:17.0 371:12.0 386:43.0 387:495.0 388:165.0 389:91.0 390:23.0 392:2.0 393:1.0 398:9.0 412:2.0 415:28.0 416:16.0 428:6.0 444:3.0 459:224.0 460:99.0 461:51.0 474:3.0 495:2.0	C00197	724
3-hydroxybutanoic acid	278651	191	267654	85:4685.0 86:2140.0 87:2432.0 88:1906.0 89:1713.0 90:818.0 94:6509.0 95:1977.0 96:343.0 97:582.0 98:972.0 99:6058.0 100:13.0 101:5789.0 102:1585.0 103:41828.0 104:3656.0 105:3410.0 107:3911.0 109:2903.0 110:448.0 112:53.0 113:1224.0 114:63.0 115:15601.0 116:2310.0 117:9114.0 118:1452.0 119:2230.0 120:226.0 122:65.0 123:84.0 126:19.0 128:242.0 129:2576.0 130:19249.0 131:10624.0 132:2367.0 133:23904.0 134:11673.0 135:774.0 138:36.0 139:58.0 141:6.0 142:8508.0 143:26524.0 144:3555.0 145:1107.0 146:237.0 147:259779.0 148:39494.0 149:24162.0 150:2401.0 151:659.0 152:753.0 154:318.0 155:23.0 156:3388.0 157:1534.0 158:4282.0 159:1545.0 160:1059.0 161:550.0 162:321.0 163:540.0 164:166.0 166:82.0 167:310.0 170:916.0 175:76.0 176:103.0 177:32835.0 178:5945.0 179:2501.0 180:102.0 182:424.0 183:86.0 186:19.0 187:9.0 188:17.0 189:812.0 190:263.0 191:2738.0 192:365.0 193:182.0 194:71.0 195:67.0 198:54.0 200:31.0 201:3.0 203:491.0 204:219.0 205:3485.0 206:605.0 207:178.0 208:56.0 209:47.0 210:12.0 211:6.0 212:1.0 217:1567.0 218:7256.0 219:1387.0 220:676.0 223:19.0 226:1.0 227:158.0 228:38.0 229:8.0 230:7.0 231:93.0 232:71.0 233:33083.0 234:6640.0 235:3260.0 236:399.0 237:58.0 238:4.0 239:13.0 248:121.0 252:36.0 253:20.0 257:31.0 258:7.0 260:23.0 261:9.0 264:21.0 265:115.0 267:201.0 268:64.0 269:12.0 270:5.0 271:14.0 272:16.0 273:6.0 274:3.0 276:3.0 282:38.0 283:255.0 284:215.0 285:61.0 286:23.0 316:6.0 319:5.0 320:8.0 322:12.0 331:2.0 334:6.0 335:2.0 337:28.0 339:3.0 340:14.0 356:7.0 369:78.0 370:42.0 371:125.0 372:18.0 373:54.0 376:3.0 383:7.0 391:10.0 435:8.0 478:13.0	C01089	92135
3-aminoisobutyric acid	453103	174	269936	86:5915.0 87:311.0 88:587.0 89:13.0 90:40.0 91:1403.0 92:122.0 93:42.0 94:35.0 95:98.0 96:3.0 97:37.0 98:167.0 100:2775.0 101:9.0 102:1145.0 103:7.0 106:50.0 108:265.0 110:848.0 114:24.0 116:160.0 119:55.0 120:60.0 124:36.0 130:2152.0 131:96.0 134:905.0 135:40.0 136:12.0 137:120.0 138:52.0 139:17.0 140:363.0 143:27.0 144:261.0 145:2.0 146:499.0 152:115.0 153:180.0 154:72.0 155:39.0 156:6.0 158:231.0 159:38.0 160:223.0 166:1.0 167:221.0 168:119.0 169:300.0 170:116.0 172:52.0 173:12.0 174:10964.0 175:1742.0 176:1038.0 177:9.0 178:14.0 181:110.0 184:950.0 185:9.0 186:221.0 187:22.0 188:243.0 189:54.0 190:13.0 195:41.0 198:42.0 199:124.0 200:10.0 202:5.0 204:197.0 205:27.0 209:131.0 210:5.0 211:615.0 212:145.0 213:6.0 214:2.0 216:80.0 217:33.0 218:22.0 220:3.0 225:13.0 226:81.0 230:11.0 232:19.0 233:242.0 234:715.0 235:14.0 236:136.0 237:58.0 239:1.0 241:4.0 244:15.0 247:1.0 248:327.0 249:6.0 252:917.0 253:877.0 254:187.0 255:3.0 256:1.0 264:3.0 266:4.0 275:741.0 276:163.0 292:6.0 293:89.0 294:2.0 301:103.0 302:23.0 303:4.0 304:4.0 305:4.0 308:8.0 309:1.0 315:3.0 316:153.0 317:26.0 318:3.0 321:13.0 324:22.0 329:2.0 334:1.0 337:2.0 343:3.0 363:13.0 366:6.0 368:38.0 369:18.0 370:2.0 375:10.0 383:1.0 385:24.0 387:34.0 394:1.0 399:22.0 401:13.0 405:8.0 413:14.0 422:17.0 436:1.0 438:22.0 442:3.0 450:10.0 464:4.0 481:2.0 483:4.0 484:10.0 491:1.0 497:3.0 498:10.0 499:2.0
2,3,5-trihydroxypyrazine NIST	531135	344	339626	85:184.0 86:354.0 87:46.0 88:14.0 93:118.0 100:397.0 101:264.0 102:159.0 103:145.0 111:102.0 112:53.0 114:132.0 119:70.0 128:161.0 129:254.0 130:308.0 131:853.0 132:945.0 133:122.0 134:109.0 135:379.0 137:178.0 139:155.0 141:29.0 143:133.0 144:281.0 147:3209.0 148:282.0 149:486.0 150:128.0 153:211.0 155:15.0 158:294.0 162:26.0 165:113.0 166:164.0 167:7.0 168:185.0 169:49.0 170:26.0 171:824.0 172:3.0 174:6.0 177:162.0 180:5.0 181:94.0 183:29.0 185:459.0 186:215.0 189:185.0 190:47.0 193:44.0 196:65.0 197:55.0 199:138.0 201:20.0 202:94.0 204:205.0 208:85.0 211:198.0 212:5.0 213:13.0 216:167.0 225:5.0 226:48.0 227:109.0 229:92.0 230:10.0 232:11.0 233:2.0 238:1.0 239:184.0 240:24.0 241:1955.0 242:378.0 243:124.0 244:9.0 245:244.0 246:120.0 248:29.0 255:339.0 256:53.0 257:107.0 262:30.0 265:138.0 269:47.0 270:149.0 271:37.0 274:34.0 276:3.0 277:21.0 278:18.0 282:26.0 283:17.0 286:26.0 287:5.0 288:24.0 290:3.0 292:9.0 294:15.0 297:7.0 299:10.0 300:11.0 301:25.0 302:23.0 303:57.0 304:5.0 306:6.0 307:7.0 310:34.0 311:15.0 314:88.0 315:30.0 316:48.0 317:8.0 320:4.0 321:1.0 328:23.0 329:2412.0 330:904.0 331:341.0 332:35.0 333:22.0 336:51.0 338:5.0 340:2.0 343:85.0 344:2102.0 345:544.0 346:255.0 347:11.0 349:15.0 351:18.0 355:83.0 356:29.0 363:21.0 366:1.0 370:10.0 371:1.0 372:1.0 373:10.0 374:7.0 375:22.0 376:28.0 378:2.0 382:13.0 383:1.0 384:13.0 386:26.0 388:44.0 400:7.0 409:24.0 411:13.0 414:2.0 420:9.0 423:37.0 425:13.0 428:40.0 433:5.0 439:27.0 442:7.0 443:38.0 445:10.0 448:30.0 451:7.0 452:2.0 453:5.0 455:22.0 458:2.0 461:17.0 462:2.0 465:15.0 466:47.0 468:21.0 470:6.0 473:6.0 475:15.0 477:11.0 478:5.0 479:9.0 481:18.0 483:12.0 484:6.0 486:24.0 489:28.0 492:23.0 497:29.0 498:40.0 499:22.0
2,3-dihydroxybutanoic acid NIST	384445	292	238007	85:2076.0 86:2748.0 87:5901.0 88:406.0 89:806.0 90:135.0 91:588.0 93:221.0 94:278.0 95:38.0 97:12.0 100:1745.0 101:4603.0 102:49729.0 103:9323.0 104:2860.0 105:996.0 107:318.0 110:154.0 112:495.0 113:546.0 115:6402.0 116:363.0 117:108448.0 118:12198.0 119:6984.0 120:687.0 121:598.0 124:243.0 125:1009.0 129:7747.0 130:23967.0 131:15316.0 132:2779.0 133:28669.0 134:30197.0 135:3144.0 136:1047.0 138:289.0 140:2184.0 143:1625.0 144:247.0 146:331.0 147:64229.0 148:9754.0 149:12437.0 150:1319.0 151:903.0 152:44.0 154:592.0 155:204.0 156:15.0 157:228.0 158:165.0 159:169.0 160:602.0 161:660.0 162:1027.0 163:669.0 164:832.0 165:405.0 168:46.0 170:252.0 172:96.0 173:18.0 174:2179.0 175:616.0 177:748.0 178:129.0 182:1.0 184:2152.0 185:963.0 186:179.0 187:102.0 189:3120.0 190:486.0 191:755.0 195:88.0 196:60.0 200:52.0 201:51.0 202:54.0 203:15429.0 204:3601.0 205:2613.0 206:364.0 207:496.0 208:117.0 210:1.0 214:553.0 215:207.0 216:51.0 217:307.0 218:1037.0 219:1223.0 220:13774.0 221:4657.0 222:1436.0 223:395.0 224:83.0 225:61.0 226:69.0 228:63.0 230:14.0 231:1347.0 232:224.0 233:447.0 234:123.0 236:69.0 244:25.0 245:71.0 246:198.0 248:12.0 251:84.0 254:61.0 257:35.0 259:5.0 260:2.0 262:54.0 264:10.0 265:180.0 269:142.0 271:108.0 273:58.0 277:396.0 278:193.0 280:22.0 284:43.0 286:117.0 288:40.0 291:137.0 292:20659.0 293:6354.0 294:3241.0 295:855.0 296:215.0 297:15.0 298:15.0 300:70.0 301:241.0 302:5.0 303:70.0 306:6.0 312:56.0 313:26.0 314:39.0 315:35.0 316:17.0 318:2.0 319:26.0 320:53.0 321:1422.0 322:364.0 323:142.0 325:40.0 335:21.0 336:1.0 338:49.0 339:7.0 341:12.0 342:71.0 343:29.0 357:60.0 358:42.0 360:8.0 361:5.0 364:8.0 365:14.0 372:12.0 374:7.0 375:36.0 377:8.0 381:12.0 388:8.0 389:1.0 390:8.0 392:7.0 394:5.0 398:1.0 399:14.0 408:28.0 416:5.0 417:1.0 423:22.0 428:27.0 430:1.0 437:14.0 441:3.0 450:10.0 460:10.0 462:7.0 465:12.0 467:35.0 469:17.0 471:3.0 473:2.0 477:3.0 478:1.0 480:14.0 483:12.0 485:12.0 487:14.0 488:7.0 489:19.0 500:10.0	n/a	13120900
2-oxogluconic acid NIST	542152	201	228269	85:3577.0 86:1819.0 87:4277.0 88:2167.0 89:13923.0 90:601.0 91:1818.0 93:1020.0 94:2196.0 95:474.0 97:531.0 98:1300.0 99:2124.0 100:5704.0 101:14351.0 102:2176.0 103:88060.0 104:9019.0 105:5728.0 107:459.0 109:154.0 110:2496.0 111:981.0 112:397.0 113:2134.0 114:2589.0 115:4458.0 116:6302.0 117:57432.0 118:6883.0 119:5261.0 120:263.0 121:368.0 122:147.0 123:19.0 124:611.0 125:505.0 126:1244.0 127:146.0 128:487.0 129:21565.0 130:952.0 131:16469.0 132:2952.0 133:29157.0 134:5668.0 135:3170.0 136:1375.0 137:690.0 138:390.0 139:322.0 141:692.0 142:1079.0 143:4714.0 144:143.0 145:1787.0 146:961.0 147:121335.0 148:17134.0 149:11940.0 150:1147.0 151:1753.0 152:279.0 153:187.0 154:977.0 155:424.0 156:369.0 157:5325.0 158:1920.0 159:2401.0 160:362.0 161:457.0 162:417.0 163:1692.0 164:857.0 165:426.0 166:110.0 167:484.0 168:1132.0 169:1127.0 171:233.0 172:12744.0 173:2862.0 174:431.0 175:2923.0 176:840.0 177:1122.0 179:503.0 180:219.0 181:1583.0 184:1284.0 185:415.0 186:1895.0 187:566.0 188:238.0 189:24482.0 190:5635.0 191:6892.0 192:1009.0 193:573.0 194:101.0 195:591.0 196:265.0 197:233.0 198:357.0 199:138.0 200:1422.0 201:23688.0 202:4506.0 203:5057.0 204:89151.0 205:39068.0 206:11527.0 207:5075.0 208:1130.0 209:307.0 210:101.0 211:67.0 212:433.0 213:25.0 214:2022.0 215:874.0 216:877.0 217:43627.0 218:10329.0 219:3960.0 220:844.0 221:3000.0 222:644.0 223:272.0 225:921.0 226:312.0 227:203.0 228:3615.0 229:571.0 230:1333.0 231:2237.0 232:740.0 233:461.0 234:621.0 235:132.0 238:63.0 240:979.0 241:649.0 242:1390.0 243:947.0 244:359.0 245:538.0 246:1547.0 247:331.0 248:230.0 249:170.0 254:72.0 255:168.0 256:3389.0 257:1047.0 258:736.0 259:211.0 265:23.0 267:116.0 268:119.0 269:79.0 270:32.0 271:75.0 272:225.0 273:46.0 277:1516.0 278:615.0 279:340.0 280:9.0 281:1494.0 282:582.0 283:355.0 284:79.0 287:68.0 288:2303.0 289:573.0 290:527.0 291:6202.0 292:1979.0 293:976.0 294:229.0 295:392.0 296:47.0 297:112.0 298:83.0 299:421.0 300:175.0 301:106.0 302:1879.0 303:774.0 304:430.0 305:1913.0 306:1036.0 307:4544.0 308:1217.0 309:516.0 310:85.0 311:57.0 313:52.0 314:122.0 315:380.0 316:65.0 318:88.0 319:287.0 320:153.0 321:102.0 322:52.0 324:19.0 325:119.0 326:133.0 327:437.0 328:99.0 329:134.0 330:2551.0 331:832.0 332:1354.0 333:533.0 334:159.0 335:2.0 336:99.0 340:22.0 341:484.0 342:15.0 343:68.0 344:131.0 348:60.0 350:4.0 354:111.0 355:1216.0 356:162.0 357:7.0 358:62.0 364:36.0 368:13.0 371:65.0 373:34.0 374:17.0 379:1.0 380:1.0 383:7.0 384:45.0 385:33.0 386:54.0 387:29.0 390:10.0 393:78.0 395:15.0 399:1.0 407:11.0 409:3.0 414:15.0 415:54.0 417:7.0 420:87.0 421:35.0 422:1.0 423:6.0 429:53.0 430:77.0 431:17.0 433:6.0 438:2.0 446:21.0 456:2.0 459:3.0 461:12.0 463:2.0 465:6.0 471:4.0 473:32.0 477:2.0 483:4.0 484:5.0 486:1.0 487:11.0 490:8.0 492:10.0 500:1.0	C00629	3035456
2-ketoisocaproic acid	290404	89	236689	85:28779.0 87:161.0 88:1297.0 89:144175.0 90:12389.0 91:6963.0 92:417.0 94:1010.0 95:290.0 96:159.0 97:508.0 98:841.0 99:6804.0 100:6962.0 101:1013.0 102:262.0 103:2154.0 105:1004.0 106:290.0 108:614.0 109:94.0 110:16143.0 111:1696.0 112:1942.0 113:28962.0 114:18874.0 115:4191.0 116:7723.0 117:3372.0 118:1662.0 119:367.0 124:70.0 125:11.0 126:2380.0 127:249.0 128:1783.0 129:2128.0 132:174.0 136:134.0 140:2668.0 141:1258.0 142:871.0 143:903.0 144:1046.0 145:288.0 150:39.0 154:387.0 155:208.0 156:4636.0 157:765.0 158:1799.0 159:1022.0 160:703.0 162:18.0 165:1.0 166:75.0 170:347.0 171:84.0 172:15246.0 173:2364.0 182:230.0 184:783.0 185:432.0 186:371.0 187:107.0 189:24560.0 190:3422.0 191:1206.0 192:27.0 199:83.0 200:21429.0 201:3294.0 202:202.0 203:9950.0 204:1158.0 205:436.0 210:21.0 212:23.0 216:3269.0 217:247.0 218:89.0 228:115.0 230:39.0 232:6.0 245:1.0 294:5.0 296:1.0 368:1.0 394:1.0 404:1.0 429:15.0 495:21.0 497:1.0	C00233	70
2-hydroxyvaleric acid	310750	131	218773	85:1140.0 86:325.0 87:79.0 88:41.0 89:349.0 90:12.0 94:13.0 95:1557.0 96:1414.0 97:153.0 98:157.0 99:228.0 100:481.0 101:220.0 103:65.0 105:6.0 106:3.0 107:100.0 110:2.0 111:68.0 112:145.0 113:440.0 114:198.0 115:2353.0 116:2204.0 117:816.0 118:74.0 119:63.0 123:1.0 125:6.0 128:25.0 129:126.0 130:20.0 131:9925.0 132:1204.0 133:1158.0 134:168.0 135:71.0 137:1.0 140:409.0 142:34.0 143:108.0 146:353.0 147:10545.0 148:1628.0 149:908.0 150:38.0 151:3.0 154:39.0 156:1.0 157:157.0 160:11.0 161:2.0 163:87.0 166:1.0 168:14.0 169:38.0 170:32.0 172:16.0 182:1.0 184:107.0 185:42.0 186:3.0 189:115.0 200:40.0 203:171.0 204:280.0 205:361.0 206:89.0 207:67.0 208:9.0 214:19.0 217:3.0 219:1.0 231:40.0 247:631.0 248:243.0 249:30.0 254:17.0 260:1.0 295:12.0 298:1.0 301:1.0 329:5.0 389:4.0 392:1.0 404:2.0 415:2.0 417:1.0 424:6.0 436:1.0 442:5.0 450:1.0 464:1.0 477:1.0 496:3.0	n/a	98009
2-hydroxyhippuric acid	725431	324	300349	85:2425.0 86:2202.0 87:529.0 88:1356.0 89:5347.0 90:2415.0 91:22319.0 92:5865.0 93:2542.0 94:243.0 95:2958.0 96:1238.0 97:243.0 100:502.0 101:991.0 102:2740.0 103:1876.0 104:1482.0 105:3966.0 106:695.0 107:1704.0 109:332.0 115:2500.0 116:3375.0 117:2665.0 118:1034.0 119:1466.0 120:2436.0 121:7146.0 122:893.0 123:2082.0 124:105.0 125:144.0 126:9.0 130:778.0 131:2575.0 132:3243.0 133:3283.0 134:611.0 135:24177.0 136:3334.0 137:2363.0 138:197.0 142:23.0 144:11.0 145:865.0 146:912.0 148:1078.0 149:7865.0 150:4567.0 151:12390.0 152:1772.0 153:2583.0 154:139.0 155:486.0 159:3629.0 160:927.0 161:5682.0 162:1798.0 163:1948.0 164:1118.0 165:1432.0 166:240.0 167:57.0 171:3.0 172:4.0 174:722.0 175:10985.0 176:11352.0 177:5369.0 178:5390.0 179:7231.0 180:1246.0 181:993.0 182:135.0 183:137.0 186:810.0 187:176.0 188:171.0 190:1053.0 191:1339.0 192:1106.0 193:61240.0 194:10605.0 195:5504.0 196:626.0 197:116.0 203:61.0 204:403.0 205:2216.0 206:96861.0 207:16269.0 208:5143.0 209:1139.0 210:313.0 211:46.0 217:492.0 218:301.0 219:269.0 220:883.0 221:71.0 222:252.0 223:109.0 224:79.0 225:71.0 232:68.0 233:106.0 234:5051.0 235:1035.0 236:542.0 237:350.0 238:88.0 239:27.0 245:35.0 246:317.0 247:100.0 248:107.0 249:570.0 250:745.0 251:275.0 252:324.0 253:90.0 254:1.0 256:8.0 257:29.0 258:70.0 261:24.0 263:55.0 264:284.0 265:218.0 266:331.0 267:519.0 268:107.0 273:34.0 276:97.0 277:79.0 278:514.0 279:196.0 280:627.0 281:96.0 286:15.0 287:1.0 288:40.0 292:33.0 293:36.0 294:2480.0 295:655.0 296:232.0 297:48.0 298:9.0 299:7.0 300:147.0 306:133.0 307:86.0 308:179.0 309:33.0 310:4.0 315:3.0 317:8.0 322:396.0 323:620.0 324:42912.0 325:11742.0 326:4590.0 327:1519.0 328:283.0 329:44.0 330:3.0 336:1.0 338:81.0 339:1231.0 340:283.0 341:19.0 342:1.0 344:1.0 347:2.0 356:6.0 358:6.0 365:1.0 370:1.0 371:4.0 372:2.0 373:2.0 378:99.0 379:31.0 380:92.0 381:22.0 384:1.0 385:1.0 386:28.0 387:12.0 388:9.0 389:1.0 392:1.0 395:103.0 396:76.0 427:3.0 428:1.0 445:5.0 446:2.0 447:3.0 448:1.0 463:7.0 464:3.0 465:1.0 466:1.0 475:19.0 476:14.0 480:18.0 487:1.0 490:5.0 492:36.0	C07588	10263
2-hydroxyglutaric acid	506359	129	214409	85:1029.0 86:15.0 87:26.0 88:38.0 89:66.0 94:4.0 95:73.0 96:3.0 99:36.0 100:66.0 101:209.0 102:15.0 103:13.0 113:11.0 115:200.0 116:267.0 117:71.0 120:3.0 123:1.0 129:4161.0 130:483.0 131:419.0 132:27.0 133:817.0 134:30.0 135:48.0 147:2431.0 148:475.0 149:842.0 150:79.0 151:27.0 156:23.0 157:894.0 158:75.0 159:101.0 162:7.0 163:44.0 166:1.0 167:1.0 169:15.0 170:5.0 189:5.0 194:8.0 195:2.0 203:642.0 204:140.0 205:24.0 207:7.0 208:2.0 209:1.0 211:1.0 212:6.0 218:19.0 220:7.0 221:3.0 225:3.0 226:2.0 227:1.0 228:1.0 230:1.0 231:212.0 232:28.0 233:13.0 234:2.0 235:4.0 240:4.0 243:11.0 244:11.0 247:938.0 248:157.0 249:43.0 250:9.0 254:4.0 255:1.0 257:3.0 259:1.0 263:2.0 281:8.0 284:2.0 285:3.0 287:1.0 290:5.0 298:1.0 313:5.0 315:2.0 321:10.0 322:8.0 324:6.0 327:4.0 330:9.0 331:4.0 333:2.0 338:5.0 342:7.0 343:3.0 346:1.0 347:6.0 348:4.0 349:95.0 350:17.0 351:2.0 359:3.0 360:6.0 361:1.0 365:1.0 369:7.0 372:7.0 380:1.0 381:2.0 387:1.0 389:4.0 392:5.0 394:1.0 397:5.0 402:1.0 403:2.0 407:7.0 409:3.0 410:4.0 411:2.0 418:2.0 419:4.0 420:2.0 423:1.0 424:1.0 426:2.0 427:1.0 436:1.0 438:6.0 440:1.0 443:3.0 445:5.0 450:5.0 451:4.0 452:1.0 454:9.0 455:1.0 458:1.0 466:4.0 467:1.0 468:4.0 469:4.0 471:4.0 472:1.0 474:2.0 480:1.0 481:1.0 482:6.0 484:2.0 486:1.0 488:2.0 489:3.0 493:4.0 497:4.0 498:5.0	C02630	43
2-hydroxybutanoic acid	257844	131	425498	85:275.0 86:164.0 87:2785.0 90:81.0 91:187.0 95:1047.0 96:40.0 97:55.0 98:7.0 99:319.0 101:363.0 107:430.0 108:235.0 109:238.0 110:367.0 115:1308.0 116:28.0 119:38.0 126:242.0 127:1859.0 128:4.0 129:353.0 130:1471.0 131:39466.0 132:4773.0 133:2654.0 134:824.0 135:155.0 136:69.0 143:1261.0 144:103.0 147:3811.0 148:823.0 149:323.0 152:1.0 156:21.0 163:1.0 179:2.0 184:673.0 185:12.0 189:62.0 190:575.0 191:123.0 199:313.0 205:2934.0 206:493.0 207:141.0 208:83.0 223:2.0 233:1292.0 234:267.0 235:26.0 237:2.0 249:3.0 251:5.0 252:1.0 253:1.0 265:1.0 267:11.0 268:3.0 269:3.0 270:2.0 271:14.0 278:18.0 292:2.0 296:11.0 313:18.0 323:2.0 325:4.0 340:1.0 347:18.0 355:7.0 356:1.0 357:2.0 358:2.0 368:12.0 371:4.0 401:10.0 435:32.0 463:6.0 470:11.0 496:11.0	C05984	94318
deoxytetronic acid NIST	390395	117	208880	85:361.0 87:117.0 90:11.0 91:88.0 92:103.0 95:18.0 96:12.0 97:4.0 99:46.0 101:131.0 102:959.0 103:234.0 104:90.0 105:278.0 106:2.0 108:7.0 109:5.0 112:1.0 113:23.0 115:104.0 116:48.0 117:2106.0 118:232.0 119:112.0 120:109.0 121:10.0 122:2.0 127:6.0 128:4.0 129:88.0 130:332.0 131:407.0 132:83.0 133:650.0 134:102.0 135:38.0 136:6.0 140:3.0 141:9.0 143:72.0 146:78.0 147:1177.0 148:214.0 149:242.0 150:11.0 151:1.0 158:3.0 162:4.0 163:8.0 164:3.0 165:20.0 166:86.0 168:5.0 170:36.0 172:3.0 173:3.0 174:4.0 175:8.0 176:2.0 177:8.0 179:2.0 180:7.0 181:4.0 185:4.0 187:3.0 189:46.0 190:21.0 193:3.0 195:15.0 196:6.0 200:1.0 203:185.0 204:4.0 205:16.0 210:6.0 211:4.0 212:2.0 214:2.0 215:2.0 217:6.0 219:11.0 220:152.0 221:67.0 222:9.0 224:2.0 230:6.0 231:5.0 232:1.0 233:8.0 236:11.0 237:2.0 239:5.0 240:6.0 241:10.0 243:1.0 244:4.0 246:8.0 247:46.0 249:2.0 250:1.0 251:12.0 252:8.0 253:7.0 256:1.0 260:4.0 264:8.0 265:5.0 268:22.0 271:3.0 272:3.0 276:1.0 277:4.0 278:1.0 280:5.0 287:3.0 288:5.0 292:237.0 293:82.0 294:21.0 295:1.0 296:7.0 297:3.0 303:4.0 307:10.0 310:1.0 311:2.0 313:6.0 319:1.0 321:9.0 324:3.0 326:13.0 329:4.0 330:2.0 333:4.0 334:5.0 337:2.0 338:1.0 339:7.0 340:4.0 341:2.0 342:3.0 347:7.0 350:4.0 352:2.0 357:5.0 361:1.0 362:2.0 363:3.0 367:6.0 368:4.0 372:9.0 373:1.0 374:6.0 375:4.0 378:2.0 379:1.0 381:2.0 382:1.0 384:2.0 385:7.0 386:5.0 387:2.0 388:1.0 389:2.0 391:1.0 392:3.0 395:2.0 398:5.0 403:10.0 408:4.0 409:8.0 410:4.0 412:9.0 413:10.0 414:2.0 415:1.0 416:9.0 417:8.0 420:8.0 421:2.0 423:5.0 424:1.0 425:8.0 426:5.0 427:12.0 429:1.0 431:6.0 433:2.0 434:9.0 435:3.0 436:3.0 438:5.0 439:2.0 440:2.0 442:2.0 444:4.0 448:4.0 449:4.0 452:7.0 453:1.0 454:3.0 455:6.0 456:5.0 457:4.0 458:2.0 459:1.0 463:3.0 464:4.0 465:4.0 466:4.0 470:1.0 474:2.0 475:3.0 478:3.0 481:1.0 483:1.0 484:1.0 485:3.0 487:4.0 489:1.0 491:1.0 496:6.0 497:9.0 498:3.0	n/a	150929
2-deoxytetronic acid	433467	233	647819	85:8749.0 86:1024.0 87:2361.0 88:2184.0 89:9398.0 90:100.0 91:593.0 92:161.0 94:502.0 95:162.0 96:112.0 97:517.0 98:336.0 99:1841.0 100:952.0 101:20709.0 102:2977.0 103:8781.0 104:1053.0 105:1172.0 106:308.0 110:303.0 111:136.0 112:72.0 113:790.0 115:3185.0 116:1920.0 117:26633.0 118:2754.0 119:4134.0 121:176.0 122:93.0 123:42.0 125:60.0 128:233.0 129:16849.0 130:1255.0 131:6556.0 132:1010.0 133:27219.0 134:3693.0 135:3166.0 136:392.0 137:22.0 138:74.0 139:28.0 140:73.0 141:198.0 142:351.0 143:2144.0 144:330.0 145:689.0 147:59915.0 148:10472.0 149:11671.0 150:1498.0 151:669.0 152:117.0 153:101.0 155:93.0 156:348.0 157:8910.0 158:853.0 159:1042.0 160:14.0 161:316.0 162:22.0 163:954.0 164:192.0 166:72.0 167:14.0 168:68.0 171:191.0 172:99.0 173:640.0 174:290.0 175:849.0 176:192.0 177:260.0 178:85.0 179:101.0 180:68.0 181:31.0 182:53.0 183:31.0 185:79.0 186:113.0 187:341.0 188:103.0 189:32890.0 190:5945.0 191:11697.0 192:1721.0 193:698.0 194:199.0 195:49.0 196:51.0 197:54.0 201:197.0 202:7027.0 203:9231.0 204:3154.0 205:3169.0 206:773.0 207:614.0 208:145.0 209:38.0 211:49.0 212:56.0 214:87.0 215:134.0 216:55.0 217:2887.0 218:806.0 219:115.0 220:36.0 221:1151.0 222:88.0 223:210.0 224:88.0 225:11.0 227:54.0 228:75.0 230:129.0 231:11683.0 232:2225.0 233:20669.0 234:4166.0 235:1561.0 236:328.0 237:158.0 238:74.0 239:67.0 240:61.0 241:29.0 244:47.0 245:197.0 246:5471.0 247:1047.0 248:491.0 249:129.0 251:28.0 252:34.0 253:53.0 254:18.0 255:36.0 259:33.0 262:44.0 264:23.0 265:37.0 266:34.0 267:46.0 270:29.0 271:20.0 273:41.0 274:51.0 275:55.0 277:24.0 280:29.0 283:29.0 284:48.0 285:47.0 290:42.0 291:40.0 304:25.0 305:195.0 306:128.0 307:26.0 311:22.0 313:22.0 315:20.0 318:16.0 321:2089.0 322:970.0 323:506.0 324:107.0 328:26.0 331:34.0 334:48.0 336:26.0 337:38.0 338:30.0 339:40.0 342:27.0 345:48.0 346:26.0 350:55.0 352:17.0 356:36.0 367:47.0 369:26.0 372:22.0 373:24.0 377:32.0 381:31.0 382:37.0 383:28.0 390:24.0 391:23.0 393:21.0 396:31.0 398:31.0 402:15.0 403:24.0 404:19.0 406:39.0 409:10.0 415:23.0 416:16.0 419:48.0 426:21.0 427:30.0 428:27.0 430:26.0 432:20.0 433:17.0 436:21.0 437:24.0 438:24.0 440:32.0 442:20.0 445:16.0 447:41.0 450:23.0 452:27.0 455:25.0 459:37.0 461:23.0 462:25.0 465:27.0 467:17.0 468:32.0 469:40.0 472:14.0 479:18.0 480:19.0 481:50.0 482:45.0 484:21.0 486:43.0 488:36.0 490:32.0 491:18.0 493:28.0 495:26.0 496:20.0 497:33.0 498:34.0
deoxythreittol NIST	422939	103	211437	90:1.0 96:2.0 103:459.0 104:24.0 105:7.0 119:1.0 129:37.0 131:8.0 133:28.0 147:102.0 148:2.0 149:1.0 155:1.0 156:1.0 189:4.0 203:2.0 208:1.0 219:46.0 220:5.0 221:2.0 225:1.0 236:1.0 245:1.0 258:2.0 291:1.0 297:1.0 306:2.0 333:1.0 335:2.0 336:1.0 345:2.0 370:3.0 374:2.0 377:2.0 414:2.0 425:1.0 446:1.0 447:1.0 454:1.0 483:1.0 494:1.0 497:1.0	n/a	18302
2-deoxyerythritol	354236	117	204381	85:263.0 86:44.0 87:73.0 88:28.0 89:145.0 90:6.0 91:386.0 92:412.0 93:2.0 95:7.0 97:2.0 99:39.0 100:9.0 101:860.0 102:45.0 103:1509.0 104:95.0 105:79.0 107:1.0 110:16.0 113:13.0 115:261.0 116:2455.0 117:6992.0 118:861.0 119:338.0 120:6.0 121:6.0 124:1.0 127:12.0 129:583.0 130:50.0 131:753.0 132:61.0 133:1489.0 134:101.0 135:134.0 142:5.0 143:231.0 144:14.0 145:19.0 147:2672.0 148:405.0 149:325.0 150:12.0 153:1.0 163:14.0 168:1.0 169:3.0 175:48.0 176:3.0 177:79.0 178:21.0 179:4.0 181:1.0 189:64.0 191:67.0 204:176.0 205:717.0 206:121.0 207:38.0 211:4.0 212:1.0 217:197.0 218:27.0 219:166.0 220:16.0 221:16.0 222:1.0 225:3.0 228:1.0 232:9.0 233:4.0 237:1.0 239:11.0 254:1.0 258:1.0 265:2.0 270:6.0 274:1.0 282:1.0 295:9.0 299:52.0 303:2.0 306:4.0 312:1.0 317:1.0 320:5.0 336:3.0 340:1.0 343:1.0 344:2.0 346:1.0 351:3.0 368:2.0 374:3.0 376:2.0 381:1.0 383:3.0 390:2.0 392:1.0 393:7.0 397:4.0 398:4.0 402:1.0 408:1.0 410:1.0 413:1.0 415:2.0 420:1.0 424:2.0 425:1.0 427:4.0 430:1.0 436:4.0 444:11.0 445:1.0 457:2.0 460:5.0 461:2.0 464:2.0 470:1.0 472:1.0 480:4.0 486:1.0 499:4.0	n/a	18302
2-aminoadipic acid	573532	260	203317	85:685.0 86:81.0 87:4.0 89:52.0 91:16.0 93:3.0 94:8.0 95:29.0 96:15.0 97:14.0 98:68.0 99:210.0 100:486.0 101:129.0 102:94.0 103:901.0 104:55.0 105:611.0 106:64.0 107:50.0 108:7.0 109:3.0 110:132.0 111:16.0 112:63.0 113:143.0 114:21.0 115:219.0 116:161.0 117:445.0 118:17.0 119:23.0 121:6.0 122:30.0 123:1.0 125:1.0 126:27.0 127:77.0 128:534.0 129:729.0 130:98.0 131:225.0 132:16.0 133:358.0 134:83.0 135:85.0 136:6.0 137:6.0 138:2.0 140:7.0 141:34.0 142:30.0 143:29.0 144:12.0 145:2.0 146:3.0 147:2118.0 148:297.0 149:290.0 150:22.0 151:65.0 153:4.0 154:65.0 155:98.0 157:14.0 158:15.0 159:1.0 161:3.0 163:7.0 164:2.0 165:1.0 166:2.0 168:3.0 170:83.0 172:34.0 174:16.0 176:1.0 177:25.0 178:3.0 179:149.0 180:18.0 181:6.0 182:7.0 183:33.0 184:78.0 186:3.0 188:28.0 189:63.0 190:18.0 192:1.0 193:32.0 194:17.0 195:1210.0 196:170.0 197:44.0 198:2.0 202:2.0 203:41.0 204:45.0 205:171.0 206:39.0 207:15.0 211:12.0 213:1.0 214:1.0 217:1024.0 218:250.0 219:87.0 220:11.0 221:77.0 222:9.0 224:2.0 226:2.0 227:1.0 228:9.0 239:6.0 241:3.0 242:4.0 244:109.0 245:21.0 246:8.0 249:2.0 251:1.0 253:7.0 254:1.0 258:9.0 259:5.0 260:577.0 261:116.0 262:24.0 265:9.0 267:115.0 268:22.0 269:6.0 272:23.0 273:8.0 274:2.0 276:4.0 281:2.0 287:3.0 288:7.0 291:4.0 293:3.0 294:1.0 297:7.0 299:41.0 302:1.0 306:1.0 307:58.0 308:4.0 309:3.0 311:1.0 312:40.0 313:2.0 317:2.0 318:3.0 319:27.0 320:5.0 322:1.0 326:5.0 327:1.0 332:2.0 333:2.0 334:1.0 340:1.0 343:2.0 344:1.0 345:5.0 346:6.0 352:1.0 354:2.0 355:1.0 360:28.0 361:3.0 362:19.0 363:1.0 368:2.0 372:2.0 374:5.0 375:2.0 377:4.0 379:1.0 380:1.0 385:1.0 388:2.0 392:36.0 393:16.0 394:2.0 400:1.0 401:2.0 403:1.0 407:1.0 410:2.0 414:1.0 416:1.0 418:1.0 422:1.0 428:1.0 434:2.0 436:2.0 438:2.0 441:2.0 442:4.0 447:2.0 449:1.0 454:1.0 456:2.0 458:2.0 473:3.0 475:1.0 485:1.0 489:1.0 492:1.0	C00956	469
1,5-anhydroglucitol	634023	191	386126	85:844.0 87:620.0 89:2169.0 90:64.0 93:77.0 95:35.0 97:791.0 99:752.0 100:92.0 101:5257.0 102:848.0 103:9487.0 104:939.0 105:621.0 108:174.0 110:95.0 111:602.0 112:58.0 113:1022.0 114:76.0 115:1276.0 116:2971.0 117:6730.0 118:1024.0 119:969.0 125:15.0 126:18.0 127:285.0 128:219.0 129:9409.0 130:1936.0 131:3227.0 132:334.0 133:6764.0 134:670.0 135:552.0 139:50.0 141:141.0 142:259.0 143:2343.0 144:298.0 145:544.0 146:273.0 147:20287.0 148:3293.0 149:3463.0 150:562.0 151:180.0 153:119.0 154:30.0 155:1004.0 156:180.0 157:2338.0 158:344.0 159:782.0 160:116.0 161:400.0 162:22.0 163:955.0 164:142.0 165:87.0 167:323.0 169:961.0 170:267.0 171:365.0 172:2.0 173:318.0 174:140.0 175:538.0 176:143.0 177:615.0 178:81.0 181:90.0 182:83.0 183:1838.0 184:262.0 185:264.0 187:169.0 189:2208.0 190:502.0 191:7117.0 192:1624.0 193:754.0 197:17.0 199:11.0 201:158.0 202:41.0 203:2607.0 204:2823.0 205:885.0 206:306.0 207:255.0 208:63.0 213:29.0 215:528.0 216:122.0 217:10125.0 218:5901.0 219:2248.0 220:445.0 221:347.0 222:27.0 229:333.0 230:273.0 231:922.0 232:287.0 233:134.0 234:65.0 235:38.0 241:10.0 242:94.0 243:343.0 244:67.0 245:782.0 246:371.0 247:218.0 248:13.0 250:1.0 255:73.0 257:1492.0 258:296.0 259:2342.0 260:412.0 261:173.0 262:25.0 263:41.0 271:144.0 272:560.0 273:379.0 274:124.0 275:23.0 276:40.0 277:45.0 278:18.0 284:17.0 287:20.0 291:103.0 292:24.0 293:24.0 298:23.0 299:35.0 301:32.0 303:6.0 304:10.0 305:266.0 306:188.0 307:192.0 308:83.0 309:24.0 313:10.0 317:52.0 318:49.0 319:420.0 320:175.0 321:52.0 331:157.0 332:79.0 333:41.0 334:25.0 335:82.0 341:53.0 342:14.0 343:2.0 346:9.0 347:68.0 348:24.0 349:400.0 350:82.0 351:29.0 362:245.0 363:116.0 364:57.0 373:21.0 375:4.0 385:13.0 393:2.0 396:17.0 401:18.0 405:5.0 432:5.0 437:32.0 438:1.0 442:11.0 444:12.0 452:24.0 477:6.0 483:4.0 488:29.0 498:9.0 499:1.0	C07326	64960
1-monostearin	956148	399	307894	85:10945.0 86:282.0 87:413.0 88:493.0 89:2671.0 90:132.0 93:250.0 94:57.0 95:11760.0 96:2152.0 97:11059.0 98:3124.0 99:3482.0 101:15954.0 103:8042.0 104:1204.0 106:31.0 109:6281.0 110:591.0 111:4506.0 112:726.0 113:2249.0 115:126.0 116:10811.0 117:10373.0 118:954.0 120:472.0 123:3488.0 124:390.0 125:1264.0 127:184.0 128:439.0 129:24937.0 130:4347.0 131:7233.0 132:4099.0 133:4273.0 134:735.0 137:1313.0 138:209.0 139:308.0 140:78.0 144:64.0 145:6544.0 146:1467.0 147:17209.0 148:3147.0 149:2814.0 150:672.0 151:924.0 153:557.0 154:221.0 155:544.0 157:1078.0 158:86.0 159:987.0 160:357.0 162:26.0 163:651.0 164:120.0 165:185.0 166:97.0 168:56.0 169:3624.0 170:362.0 171:420.0 172:38.0 173:190.0 175:310.0 179:821.0 182:51.0 183:120.0 185:255.0 187:2571.0 188:1784.0 189:1435.0 191:1071.0 192:374.0 194:377.0 195:299.0 196:36.0 198:613.0 199:351.0 200:548.0 201:1540.0 202:245.0 203:14241.0 204:1399.0 205:4004.0 206:229.0 209:305.0 210:204.0 211:34.0 213:63.0 215:586.0 217:5059.0 218:2932.0 219:1573.0 220:753.0 222:298.0 223:770.0 225:109.0 227:99.0 228:145.0 229:665.0 230:396.0 231:553.0 232:108.0 233:12.0 235:210.0 237:203.0 238:326.0 241:181.0 242:92.0 243:1891.0 244:215.0 245:86.0 247:59.0 250:72.0 251:43.0 253:521.0 255:110.0 256:110.0 257:1039.0 258:213.0 259:503.0 260:59.0 261:59.0 264:44.0 267:69.0 268:186.0 269:259.0 270:166.0 271:1511.0 272:629.0 273:466.0 274:98.0 275:197.0 276:85.0 278:108.0 281:791.0 282:65.0 283:409.0 284:376.0 285:206.0 286:184.0 287:56.0 288:81.0 289:952.0 290:341.0 291:56.0 292:34.0 293:119.0 294:96.0 295:1311.0 296:159.0 298:39.0 299:357.0 300:259.0 303:24.0 305:311.0 306:32.0 308:18.0 311:115.0 312:11.0 313:162.0 314:35.0 315:21.0 316:76.0 317:142.0 320:247.0 322:2.0 323:70.0 324:17.0 326:242.0 330:50.0 331:198.0 332:434.0 333:55.0 334:179.0 337:76.0 338:39.0 339:14.0 340:89.0 341:601.0 342:383.0 344:39.0 347:109.0 348:24.0 349:5.0 350:17.0 354:54.0 355:178.0 356:55.0 359:29.0 360:177.0 361:5408.0 362:1708.0 363:998.0 364:152.0 365:36.0 367:190.0 368:93.0 369:390.0 370:31.0 372:137.0 375:313.0 376:7.0 378:9.0 379:32.0 383:20.0 384:70.0 385:187.0 386:70.0 387:13.0 388:87.0 389:73.0 390:4.0 391:28.0 392:53.0 393:3.0 397:56.0 398:660.0 399:12571.0 400:6022.0 401:1013.0 402:276.0 403:157.0 404:124.0 405:22.0 406:2.0 407:59.0 408:66.0 409:32.0 412:156.0 414:135.0 415:253.0 416:559.0 417:313.0 418:180.0 420:63.0 422:22.0 423:43.0 428:64.0 429:651.0 430:430.0 431:312.0 433:9.0 434:97.0 436:282.0 437:488.0 438:241.0 439:161.0 440:9.0 442:33.0 443:95.0 445:57.0 446:256.0 448:104.0 449:61.0 451:87.0 453:47.0 455:50.0 459:32.0 460:19.0 462:21.0 463:125.0 465:24.0 466:18.0 467:132.0 468:127.0 470:17.0 476:31.0 477:124.0 484:52.0 486:31.0 487:976.0 488:508.0 491:173.0 492:31.0 493:71.0 494:16.0	D01947	24699
1-monopalmitin	901207	371	202859	85:631.0 86:60.0 87:31.0 88:69.0 89:113.0 91:26.0 92:8.0 93:48.0 95:909.0 96:19.0 97:532.0 98:174.0 99:191.0 101:1315.0 102:107.0 103:1040.0 104:45.0 105:19.0 107:8.0 109:435.0 110:6.0 111:104.0 113:36.0 115:74.0 116:861.0 117:1193.0 118:74.0 121:4.0 123:165.0 124:2.0 125:36.0 126:1.0 129:1437.0 130:179.0 131:542.0 132:323.0 133:484.0 134:1.0 135:57.0 137:65.0 143:44.0 145:483.0 146:121.0 147:1481.0 148:210.0 149:114.0 151:29.0 159:26.0 163:9.0 174:5.0 175:112.0 177:8.0 187:138.0 188:48.0 191:19.0 201:70.0 203:841.0 204:567.0 205:470.0 206:81.0 218:52.0 219:21.0 239:367.0 240:38.0 244:2.0 257:7.0 281:6.0 286:1.0 313:21.0 314:2.0 327:1.0 355:1.0 370:16.0 371:878.0 372:294.0 373:66.0 374:3.0 400:1.0 406:1.0 433:1.0 459:8.0 460:4.0 469:3.0 493:3.0	n/a	14900
715929 carbohydrate	947018	204	715929	85:4.0 86:7.0 89:512.0 93:14.0 95:18.0 96:7.0 98:9.0 100:58.0 101:359.0 102:92.0 103:1999.0 104:81.0 105:152.0 107:3.0 113:51.0 115:233.0 116:60.0 117:1412.0 118:65.0 119:92.0 122:6.0 123:2.0 127:28.0 129:2432.0 130:292.0 131:373.0 133:995.0 134:24.0 138:3.0 141:75.0 143:709.0 145:30.0 147:5149.0 148:774.0 149:485.0 155:268.0 157:289.0 158:8.0 160:507.0 161:92.0 163:150.0 164:2.0 166:1.0 167:61.0 168:2.0 169:734.0 170:59.0 173:48.0 174:17.0 175:24.0 183:90.0 186:7.0 189:550.0 190:47.0 191:403.0 194:20.0 203:96.0 204:17171.0 205:4121.0 206:1659.0 207:362.0 210:5.0 214:1.0 215:116.0 216:56.0 217:4358.0 218:1281.0 219:467.0 220:31.0 221:134.0 225:2.0 230:182.0 231:327.0 232:71.0 233:127.0 238:1.0 239:135.0 243:314.0 244:17.0 245:44.0 246:29.0 247:22.0 252:2.0 255:535.0 256:145.0 257:149.0 259:3.0 265:15.0 267:2.0 271:300.0 272:14.0 274:18.0 283:208.0 284:3.0 286:1.0 297:8.0 298:4.0 305:171.0 306:4.0 311:4.0 312:3.0 319:514.0 320:75.0 325:3.0 326:1.0 332:24.0 338:1.0 339:7.0 341:2.0 344:12.0 345:1196.0 346:413.0 347:151.0 351:4.0 352:5.0 353:5.0 355:38.0 361:968.0 362:265.0 363:106.0 373:1.0 381:1.0 382:13.0 383:8.0 384:9.0 387:1.0 401:12.0 411:2.0 412:1.0 426:2.0 444:8.0 451:44.0 473:1.0 488:1.0 493:1.0
400671 carbohydrate	599923	204	400671	85:410.0 86:94.0 87:911.0 88:77.0 89:5382.0 90:311.0 91:434.0 92:102.0 94:206.0 96:246.0 97:320.0 98:442.0 99:1436.0 101:3728.0 102:151.0 103:10860.0 104:455.0 107:188.0 109:165.0 110:94.0 111:379.0 112:40.0 113:1363.0 116:6296.0 117:11667.0 118:1720.0 119:1844.0 121:60.0 122:23.0 123:40.0 125:67.0 126:1067.0 127:1728.0 129:11303.0 130:2680.0 131:5744.0 132:416.0 133:24573.0 134:3553.0 135:1682.0 139:1088.0 141:408.0 142:518.0 143:2515.0 145:545.0 146:4249.0 147:24532.0 148:2163.0 149:4354.0 150:411.0 152:364.0 153:270.0 155:2712.0 157:850.0 159:1199.0 160:436.0 161:530.0 163:569.0 164:363.0 165:233.0 167:369.0 169:840.0 170:372.0 171:647.0 172:639.0 173:884.0 174:255.0 175:6476.0 176:903.0 177:1099.0 179:149.0 181:59.0 182:20.0 183:161.0 184:35.0 186:263.0 187:156.0 188:506.0 189:4051.0 190:1617.0 191:3530.0 192:718.0 193:373.0 194:152.0 196:213.0 199:143.0 201:100.0 203:2541.0 204:42349.0 205:12498.0 206:4748.0 207:1063.0 208:252.0 212:147.0 213:107.0 215:469.0 217:18779.0 218:3548.0 219:3312.0 220:437.0 221:305.0 223:323.0 224:87.0 225:74.0 226:93.0 227:139.0 228:362.0 229:822.0 230:1353.0 231:1133.0 232:131.0 233:530.0 235:75.0 239:17.0 240:21.0 241:2.0 242:57.0 243:906.0 244:181.0 245:765.0 246:333.0 247:950.0 248:25.0 255:39.0 256:212.0 257:162.0 258:177.0 259:19.0 261:46.0 262:157.0 271:418.0 272:157.0 273:338.0 275:205.0 276:175.0 277:613.0 279:53.0 287:423.0 288:259.0 289:250.0 290:516.0 293:29.0 295:25.0 301:167.0 302:181.0 305:558.0 306:174.0 307:942.0 308:207.0 309:87.0 310:130.0 317:761.0 318:265.0 319:255.0 320:6.0 321:213.0 322:95.0 329:27.0 332:208.0 333:41.0 337:26.0 344:169.0 345:205.0 347:241.0 349:96.0 351:74.0 357:4.0 359:26.0 361:263.0 362:214.0 363:35.0 364:41.0 367:13.0 378:139.0 389:52.0 406:8.0 409:26.0 435:139.0 461:39.0 466:21.0 467:17.0 472:13.0 475:68.0
238267 trisaccharide	1122259	361	238267	85:1431.0 86:72.0 87:344.0 88:259.0 89:7373.0 90:707.0 91:692.0 92:107.0 93:117.0 94:68.0 95:207.0 97:2886.0 98:87.0 99:1156.0 100:1873.0 101:3176.0 102:1956.0 103:32564.0 104:3090.0 105:2754.0 106:121.0 108:80.0 109:4979.0 110:215.0 111:1182.0 112:205.0 113:1105.0 114:963.0 115:1065.0 116:3417.0 117:20849.0 118:2017.0 119:1569.0 120:78.0 123:330.0 124:69.0 125:253.0 127:803.0 128:320.0 129:26118.0 130:4052.0 131:6048.0 132:1906.0 133:10858.0 134:931.0 135:720.0 136:51.0 137:42.0 138:77.0 139:666.0 140:141.0 141:830.0 142:1388.0 143:5056.0 144:780.0 145:2752.0 146:456.0 147:37370.0 148:5999.0 149:5333.0 150:548.0 151:680.0 152:191.0 153:851.0 154:425.0 155:5407.0 156:1130.0 157:7681.0 158:1556.0 159:1329.0 160:5799.0 161:1318.0 162:346.0 163:1409.0 164:147.0 165:86.0 166:77.0 167:422.0 168:332.0 169:17925.0 170:3195.0 171:3444.0 172:980.0 173:1683.0 174:782.0 175:745.0 176:95.0 177:943.0 178:93.0 179:415.0 180:131.0 181:251.0 182:280.0 183:2616.0 184:485.0 185:1016.0 186:538.0 187:502.0 188:227.0 189:5976.0 190:1625.0 191:8775.0 192:1591.0 193:1061.0 194:34.0 195:520.0 196:430.0 197:329.0 198:243.0 199:3541.0 200:807.0 201:713.0 202:328.0 203:2236.0 204:58901.0 205:19374.0 206:6876.0 207:3310.0 208:738.0 209:296.0 210:753.0 211:343.0 212:121.0 213:125.0 214:150.0 215:885.0 216:1018.0 217:28048.0 218:6490.0 219:3146.0 220:686.0 221:1349.0 222:516.0 223:526.0 224:65.0 225:160.0 226:76.0 227:331.0 228:311.0 229:1483.0 230:1191.0 231:3395.0 232:1255.0 233:1285.0 234:514.0 235:277.0 236:75.0 237:190.0 238:42.0 239:105.0 240:99.0 241:588.0 242:415.0 243:5571.0 244:1818.0 245:1890.0 246:773.0 247:870.0 248:176.0 249:383.0 250:149.0 251:216.0 252:123.0 253:134.0 254:216.0 255:267.0 256:370.0 257:880.0 258:287.0 259:2005.0 260:602.0 261:405.0 262:326.0 263:255.0 264:201.0 265:563.0 266:194.0 267:360.0 268:429.0 269:410.0 270:324.0 271:11773.0 272:3121.0 273:2287.0 274:734.0 275:376.0 276:374.0 277:239.0 278:49.0 279:166.0 280:64.0 281:1081.0 282:546.0 283:268.0 284:159.0 285:100.0 286:144.0 287:195.0 288:141.0 289:2009.0 290:503.0 291:882.0 292:225.0 293:187.0 294:10.0 295:55.0 296:96.0 297:120.0 298:51.0 299:90.0 300:605.0 301:209.0 302:132.0 303:129.0 304:259.0 305:1394.0 306:501.0 307:561.0 308:133.0 309:97.0 310:45.0 311:34.0 313:270.0 314:111.0 315:171.0 316:27.0 317:665.0 318:522.0 319:3426.0 320:1284.0 321:632.0 322:143.0 323:84.0 324:49.0 325:132.0 326:117.0 327:176.0 328:117.0 329:6.0 330:95.0 331:1463.0 332:1162.0 333:622.0 334:218.0 335:216.0 336:49.0 337:132.0 338:72.0 339:77.0 340:61.0 341:518.0 342:262.0 343:226.0 344:83.0 345:304.0 346:215.0 347:248.0 348:135.0 349:78.0 350:30.0 351:62.0 353:47.0 354:84.0 355:425.0 356:189.0 357:201.0 358:167.0 359:158.0 360:919.0 361:25532.0 362:10348.0 363:4632.0 364:1349.0 365:376.0 366:86.0 367:55.0 368:17.0 369:57.0 370:8.0 371:55.0 372:66.0 373:178.0 374:188.0 375:62.0 376:149.0 377:121.0 378:119.0 379:2419.0 380:858.0 381:393.0 382:145.0 383:62.0 385:51.0 386:57.0 387:220.0 388:51.0 389:37.0 390:307.0 391:166.0 392:156.0 393:51.0 394:32.0 395:38.0 396:30.0 397:55.0 399:55.0 400:106.0 401:216.0 402:133.0 403:160.0 404:125.0 405:91.0 406:46.0 407:27.0 408:193.0 409:128.0 411:13.0 413:12.0 414:30.0 415:287.0 416:232.0 417:82.0 418:23.0 419:22.0 420:17.0 421:153.0 422:69.0 423:17.0 424:25.0 427:6.0 428:38.0 429:249.0 431:88.0 432:133.0 433:60.0 434:46.0 435:137.0 436:479.0 437:281.0 438:127.0 439:40.0 440:6.0 442:38.0 443:31.0 444:23.0 445:60.0 446:46.0 447:90.0 448:83.0 449:125.0 450:154.0 451:437.0 452:233.0 453:127.0 454:69.0 457:2.0 459:27.0 460:35.0 461:72.0 462:66.0 463:6.0 464:142.0 465:89.0 466:22.0 467:40.0 468:27.0 469:24.0 470:62.0 471:36.0 472:4.0 473:47.0 474:106.0 475:173.0 476:151.0 477:71.0 479:154.0 480:326.0 481:266.0 482:127.0 483:50.0 486:6.0 487:41.0 488:51.0 489:274.0 490:90.0 491:27.0 492:23.0 493:38.0 494:49.0 495:35.0 496:40.0 497:18.0 498:68.0 499:15.0 500:15.0
METABOLITES_END
#END