#METABOLOMICS WORKBENCH tkind_20140611_9309431_mwtab.txt DATATRACK_ID:114 STUDY_ID:ST000062 ANALYSIS_ID:AN000100 PROJECT_ID:PR000059
VERSION             	1
CREATED_ON          	2016-09-17
#PROJECT
PR:PROJECT_TITLE                 	Biomarkers for Depression in CSF and Plasma in a Population Sample
PR:PROJECT_TYPE                  	biomarker study
PR:PROJECT_SUMMARY               	This West Coast Metabolomics Center pilot and feasibility project was granted
PR:PROJECT_SUMMARY               	Roel Ophoff (UC Los Angeles) and Steve Horwath (UC Los Angeles). Major
PR:PROJECT_SUMMARY               	disorder (MDD) is one of the most debilitating disorders in the United States
PR:PROJECT_SUMMARY               	a 12-month prevalence of 6.7% in the adult population. The disorder affects
PR:PROJECT_SUMMARY               	of Americans daily and is a major health concern with enormous economic cost
PR:PROJECT_SUMMARY               	society at large. Criteria for MDD diagnosis and treatment are based on various
PR:PROJECT_SUMMARY               	and symptoms not always fitting into strict diagnostic categories such as
PR:PROJECT_SUMMARY               	Despite various known risk factors (such as family history, age, and gender),
PR:PROJECT_SUMMARY               	markers supporting diagnosis or prediction of MDD are unavailable. We have
PR:PROJECT_SUMMARY               	cerebrospinal fluid (CSF) and peripheral blood of more than 600 subjects from
PR:PROJECT_SUMMARY               	general population. For each of the participants we also obtained biometric
PR:PROJECT_SUMMARY               	as well as behavioral trait measures. One of the measures is the Beck
PR:PROJECT_SUMMARY               	Inventory (BDI), a well-established questionnaire for measuring severity of
PR:PROJECT_SUMMARY               	Based on the BDI, roughly 5% of participants suffer from severe depressive
PR:PROJECT_SUMMARY               	while most of these subjects are not under treatment or receiving any
PR:PROJECT_SUMMARY               	for depression In the current investigation, untargeted analysis of primary
PR:PROJECT_SUMMARY               	was conducted on age and gender matched human cerebrospinal fluid (CSF) and
PR:PROJECT_SUMMARY               	from subjects suffering with MDD ( n=50) and control subjects (n=50). Subjects
PR:PROJECT_SUMMARY               	diagnosed as having MDD based on the Beck Depression Inventory. The primary
PR:PROJECT_SUMMARY               	of this study were to 1) identify metabolites which discriminate between
PR:PROJECT_SUMMARY               	with and without depression symptoms in the CSF and plasma and 2) how changes
PR:PROJECT_SUMMARY               	between CSF and plasma.
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                       	95616
PR:EMAIL                         	ofiehn@ucdavis.edu
PR:PHONE                         	(530) 754-8258
PR:FUNDING_SOURCE                	NIH U24DK097154
#STUDY
ST:STUDY_TITLE                   	Biomarkers for Depression in Human Plasma in a Population Sample
ST:STUDY_TYPE                    	biomarker study
ST:STUDY_SUMMARY                 	This West Coast Metabolomics Center pilot and feasibility project was granted
ST:STUDY_SUMMARY                 	Roel Ophoff (UC Los Angeles ) and Steve Horwath (UC Los Angeles ) . Major
ST:STUDY_SUMMARY                 	disorder (MDD) is one of the most debilitating disorders in the United States
ST:STUDY_SUMMARY                 	a 12-month prevalence of 6.7% in the adult population. The disorder affects
ST:STUDY_SUMMARY                 	of Americans daily and is a major health concern with enormous economic cost
ST:STUDY_SUMMARY                 	society at large. Criteria for MDD diagnosis and treatment are based on various
ST:STUDY_SUMMARY                 	and symptoms not always fitting into strict diagnostic categories such as
ST:STUDY_SUMMARY                 	Despite various known risk factors (such as family history, age, and gender),
ST:STUDY_SUMMARY                 	markers supporting diagnosis or prediction of MDD are unavailable. We have
ST:STUDY_SUMMARY                 	cerebrospinal fluid (CSF) and peripheral blood of more than 600 subjects from
ST:STUDY_SUMMARY                 	general population. For each of the participants we also obtained biometric
ST:STUDY_SUMMARY                 	as well as behavioral trait measures. One of the measures is the Beck
ST:STUDY_SUMMARY                 	Inventory (BDI), a well-established questionnaire for measuring severity of
ST:STUDY_SUMMARY                 	Based on the BDI, roughly 5% of participants suffer from severe depressive
ST:STUDY_SUMMARY                 	while most of these subjects are not under treatment or receiving any
ST:STUDY_SUMMARY                 	for depression In the current investigation, untargeted analysis of primary
ST:STUDY_SUMMARY                 	was conducted on age and gender matched human cerebrospinal fluid (CSF) and
ST:STUDY_SUMMARY                 	from subjects suffering with MDD ( n=50) and control subjects (n=50).
ST:STUDY_SUMMARY                 	were diagnosed as having MDD based on the Beck Depression Inventory.The primary
ST:STUDY_SUMMARY                 	of this study were to 1) identify metabolites which discriminate between
ST:STUDY_SUMMARY                 	with and without depression symptoms in the CSF and plasma and 2) how changes
ST:STUDY_SUMMARY                 	between CSF and plasma. 
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 Facility451 Health Sciences DriveDavis, CA
ST:EMAIL                         	ofiehn@ucdavis.edu
ST:PHONE                         	(530) 754-8258
ST:NUM_GROUPS                    	3
ST:TOTAL_SUBJECTS                	105
ST:STUDY_COMMENTS                	2014-04-05 12:47:01.778
#SUBJECT
SU:SUBJECT_TYPE                  	EDTA plasma
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:SPECIES_GROUP                 	Human
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	Plasma_24	140319ajlsa07_2	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_15	140319ajlsa08_2	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_01	140319ajlsa11_3	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_44	140319ajlsa14_3	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_37	140319ajlsa17_2	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_22	140319ajlsa18_2	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_18	140319ajlsa20_2	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_25	140319ajlsa21_2	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_10	140319ajlsa23_2	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_38	140319ajlsa27_2	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_41	140319ajlsa32_2	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_21	140319ajlsa33_2	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_05	140319ajlsa34_2	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_17	140319ajlsa35_2	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_19	140319ajlsa36_2	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_04	140319ajlsa37_2	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_35	140319ajlsa38_2	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_27	140319ajlsa39_2	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_02	140319ajlsa44_2	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_43	140319ajlsa45_2	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_34	140319ajlsa46_1	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_50	140319ajlsa47_1	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_12	140320ajlsa01_1	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_36	140320ajlsa06_2	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_08	140320ajlsa09_2	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_23	140320ajlsa13_2	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_13	140320ajlsa17_1	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_33	140320ajlsa22_1	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_40	140320ajlsa25_1	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_07	140320ajlsa26_1	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_09	140320ajlsa29_1	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_16	140320ajlsa36_2	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_49	140320ajlsa39_1	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_48	140320ajlsa40_1	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_47	140320ajlsa41_1	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_46	140320ajlsa44_1	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_11	140320ajlsa46_2	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_32	140320ajlsa48_1	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_26	140320ajlsa49_1	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_14	140320ajlsa50_1	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_03	140321ajlsa01_1	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_28	140321ajlsa03_1	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_30	140321ajlsa04_1	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_31	140321ajlsa05_1	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_45	140321ajlsa06_1	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_42	140321ajlsa07_1	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_20	140321ajlsa08_1	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_06	140321ajlsa09_1	Source:Group 1 - Score 0	
SUBJECT_SAMPLE_FACTORS           	Plasma_97	140319ajlsa06_2	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_77	140319ajlsa09_2	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_78	140319ajlsa10_3	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_88	140319ajlsa12_3	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_83	140319ajlsa13_3	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_59	140319ajlsa15_3	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_89	140319ajlsa16_2	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_63	140319ajlsa19_2	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_64	140319ajlsa22_2	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_90	140319ajlsa24_2	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_51	140319ajlsa25_2	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_57	140319ajlsa28_2	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_96	140319ajlsa29_2	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_92	140319ajlsa30_2	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_52	140319ajlsa31_2	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_53	140319ajlsa40_2	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_95	140319ajlsa42_2	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_66	140319ajlsa43_2	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_58	140319ajlsa48_1	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_82	140319ajlsa49_1	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_62	140319ajlsa50_1	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_79	140320ajlsa02_1	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_85	140320ajlsa03_1	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_68	140320ajlsa04_1	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_93	140320ajlsa07_2	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_56	140320ajlsa08_2	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_61	140320ajlsa10_2	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_69	140320ajlsa11_2	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_99	140320ajlsa12_2	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_60	140320ajlsa15_2	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_94	140320ajlsa16_1	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_98	140320ajlsa18_1	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_54	140320ajlsa19_1	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_86	140320ajlsa20_1	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_73	140320ajlsa23_1	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_100	140320ajlsa24_1	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_91	140320ajlsa27_1	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_84	140320ajlsa30_1	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_74	140320ajlsa31_1	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_72	140320ajlsa32_1	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_75	140320ajlsa33_1	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_87	140320ajlsa34_1	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_67	140320ajlsa35_1	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_70	140320ajlsa37_2	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_71	140320ajlsa42_1	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_81	140320ajlsa43_1	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_80	140320ajlsa45_1	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_55	140320ajlsa47_1	Source:Group 2 - Score 50	
SUBJECT_SAMPLE_FACTORS           	Plasma_65	140321ajlsa10_1	Source:Group 2 - Score 50	
#COLLECTION
CO:COLLECTION_SUMMARY            	-
#TREATMENT
TR:TREATMENT_SUMMARY             	-
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	-
SP:SAMPLE_SPIKING                	FAMEs
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Agilent 6890N
CH:COLUMN_NAME                   	Restek Corporation Rtx-5Sil MS
CH:METHODS_FILENAME              	Data_Dictionary_Fiehn_laboratory_GCTOF_MS_primary_metabolism_10-15-2013_general.pdf
CH:COLUMN_PRESSURE               	7.7 PSI (initial condition)
CH:COLUMN_TEMPERATURE            	50 - 330C
CH:FLOW_RATE                     	1 ml/min
CH:INJECTION_TEMPERATURE         	50C ramped to 250C by 12C/s
CH:SAMPLE_INJECTION              	0.5l
CH:OVEN_TEMPERATURE              	50C for 1 min, then ramped at 20C/min to 330C, 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:ACQUISITION_PARAMETERS_FILE   	Data_Dictionary_Fiehn_laboratory_GCTOF_MS_primary_metabolism_10-15-2013_general.pdf
AN:SOFTWARE_VERSION              	ChromaTOF
AN:OPERATOR_NAME                 	Joyce Lopez
AN:PROCESSING_PARAMETERS_FILE    	Data_Dictionary_Fiehn_laboratory_GCTOF_MS_primary_metabolism_10-15-2013_general.pdf
AN:DETECTOR_TYPE                 	TOF
AN:DATA_FORMAT                   	.peg, .txt, .cdf
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Leco GC-TOF
MS:INSTRUMENT_TYPE               	GC-TOF
MS:MS_TYPE                       	EI
MS:ION_MODE                      	POSITIVE
MS:ION_SOURCE_TEMPERATURE        	250°C
MS:IONIZATION_ENERGY             	70eV
MS:MASS_ACCURACY                 	Nominal
MS:SOURCE_TEMPERATURE            	250°C
MS:SCANNING_RANGE                	80-500 Da
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	Peak area
MS_METABOLITE_DATA_START
Samples	140319ajlsa07_2	140319ajlsa08_2	140319ajlsa11_3	140319ajlsa14_3	140319ajlsa17_2	140319ajlsa18_2	140319ajlsa20_2	140319ajlsa21_2	140319ajlsa23_2	140319ajlsa27_2	140319ajlsa32_2	140319ajlsa33_2	140319ajlsa34_2	140319ajlsa35_2	140319ajlsa36_2	140319ajlsa37_2	140319ajlsa38_2	140319ajlsa39_2	140319ajlsa44_2	140319ajlsa45_2	140319ajlsa46_1	140319ajlsa47_1	140320ajlsa01_1	140320ajlsa06_2	140320ajlsa09_2	140320ajlsa13_2	140320ajlsa17_1	140320ajlsa22_1	140320ajlsa25_1	140320ajlsa26_1	140320ajlsa29_1	140320ajlsa36_2	140320ajlsa39_1	140320ajlsa40_1	140320ajlsa41_1	140320ajlsa44_1	140320ajlsa46_2	140320ajlsa48_1	140320ajlsa49_1	140320ajlsa50_1	140321ajlsa01_1	140321ajlsa03_1	140321ajlsa04_1	140321ajlsa05_1	140321ajlsa06_1	140321ajlsa07_1	140321ajlsa08_1	140321ajlsa09_1	140319ajlsa06_2	140319ajlsa09_2	140319ajlsa10_3	140319ajlsa12_3	140319ajlsa13_3	140319ajlsa15_3	140319ajlsa16_2	140319ajlsa19_2	140319ajlsa22_2	140319ajlsa24_2	140319ajlsa25_2	140319ajlsa28_2	140319ajlsa29_2	140319ajlsa30_2	140319ajlsa31_2	140319ajlsa40_2	140319ajlsa42_2	140319ajlsa43_2	140319ajlsa48_1	140319ajlsa49_1	140319ajlsa50_1	140320ajlsa02_1	140320ajlsa03_1	140320ajlsa04_1	140320ajlsa07_2	140320ajlsa08_2	140320ajlsa10_2	140320ajlsa11_2	140320ajlsa12_2	140320ajlsa15_2	140320ajlsa16_1	140320ajlsa18_1	140320ajlsa19_1	140320ajlsa20_1	140320ajlsa23_1	140320ajlsa24_1	140320ajlsa27_1	140320ajlsa30_1	140320ajlsa31_1	140320ajlsa32_1	140320ajlsa33_1	140320ajlsa34_1	140320ajlsa35_1	140320ajlsa37_2	140320ajlsa42_1	140320ajlsa43_1	140320ajlsa45_1	140320ajlsa47_1	140321ajlsa10_1
Factors	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 1 - Score 0	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50	Source:Group 2 - Score 50
1_5-anhydroglucitol	33127.4905	33999.0209	27557.4205	22083.1431	32790.7193	23836.4031	50602.8403	23282.0870	47794.8847	47567.2517	21720.4157	24141.2266	43413.2140	61488.5676	34909.8769	39972.8833	33950.2937	33749.8374	33917.3861	35890.7030	41772.6594	39840.4768	45623.3281	31521.9997	27810.8046	32247.7692	31766.6578	39862.8222	30666.7120	37404.9091	47131.9757	53665.7668	31530.5726	25572.8830	41565.4479	20439.1833	18914.0892	40853.7428	34556.3327	26543.6895	35695.4624	22661.5478	19721.3434	38876.0037	30168.2627	25129.6855	34754.4275	42537.5791	28007.8288	21228.5192	38888.4337	77465.1945	42083.8188	32883.7108	34421.8418	37439.4728	44177.4848	39758.6138	38176.3765	41426.0916	34103.3838	35964.7897	40268.5897	66602.8216	30986.0255	36661.2651	43147.2078	22689.2657	24351.8549	33778.1718	29130.7932	27358.8629	41175.8799	44848.8128	27797.4312	30558.6888	38385.8965	37081.7407	49493.4746	32710.6699	22074.5245	24480.8528	29687.1583	54498.8100	38575.9876	29142.3032	42446.9849	28044.7537	35413.2792	44998.7520	38931.9663	28852.5825	33956.3977	32860.8720	39201.6670	29539.2544	37618.1342
1-monoolein	530.7847	728.8730	410.2431	399.9565	433.2054	200.9236	326.4109	383.3259	1203.5640	504.3145	645.9185	388.5015	717.8977	646.9887	377.7606	2435.3056	198.9628	783.4739	1252.3748	137.0882	222.9995	3449.7876	1046.9312	179.5509	101.8159	125.3069	4699.8176	230.0705	260.5413	293.8276	1035.4411	5476.8686	143.8019	175.3866	239.4717	4471.3326	4203.9137	192.8216	167.1536	750.6657	463.9439	517.2431	111.4620	116.7504	219.8468	179.6350	468.3435	9348.3769	391.9812	303.4582	532.1604	234.9549	1450.4911	419.0730	561.9546	1317.0327	3011.1811	185.5185	6126.4876	1000.5585	270.2202	320.0082	7093.5318	273.3632	296.2864	560.9840	269.1802	649.9990	167.4875	3713.3682	266.4298	1209.7632	226.6062	535.7830	255.7927	4354.4068	190.8183	465.2503	226.9461	566.5326	258.9157	277.1174	905.2836	227.0924	272.1819	256.2573	237.6627	345.8975	175.5881	4163.1512	547.0967	515.5389	403.2328	1925.2005	2783.1321	499.0982	290.1313
1-monopalmitin	313.8636	209.6316	656.7198	373.0287	441.5765	319.7626	304.0401	270.6297	321.9901	551.4737	211.5552	611.4122	355.6031	120.0188	188.8803	552.4494	336.4281	356.9527	299.9108	254.8825	225.9082	219.7840	241.5237	281.2243	446.2195	214.0278	425.2950	307.2200	257.1866	287.2494	296.3443	272.9002	242.7376	232.7662	280.0964	267.5067	298.9137	225.9764	348.1090	395.1265	338.6452	231.0527	298.4705	207.1378	265.4980	238.2325	237.8225	979.8629	295.2777	195.7795	392.7850	432.1914	545.6366	243.3327	277.6717	245.6231	200.2348	442.0688	1397.7965	288.9741	291.4140	586.1082	1288.4850	397.0836	361.4337	396.7415	340.7345	480.5440	241.9264	241.1032	273.2613	273.2057	186.5668	217.0260	244.1658	574.3760	342.0767	297.2432	424.4020	251.4263	245.8391	479.0479	210.2408	247.2286	379.5091	247.2658	231.3531	237.6838	242.4248	189.3652	150.6498	342.2263	363.3088	623.3131	465.1288	198.3826	311.2520
1-monostearin	200.6040	333.2605	243.1683	255.8138	194.6285	257.2803	350.8154	259.5188	207.3212	339.7386	518.7603	471.2969	236.1128	204.2704	299.8100	248.1494	200.7716	106.8374	253.7707	246.7587	213.3039	138.6488	150.8291	151.4285	178.8419	185.6737	219.8385	395.3907	136.4207	98.6734	229.3141	246.4905	230.0830	266.3278	195.6398	192.2704	323.0683	189.3316	286.7682	324.1681	241.5669	274.3751	247.6933	206.1963	162.1820	212.2959	223.2194	177.9291	183.0722	138.5516	450.7073	330.8228	399.2255	196.0180	522.2872	264.1108	469.4029	298.3338	189.6101	403.1931	262.2726	230.5435	504.9998	298.1073	114.2309	355.1477	260.0940	255.4471	203.6731	193.6419	143.4622	340.4723	229.1619	155.9874	224.7875	287.7777	282.7369	413.5558	248.7431	219.5863	162.1492	584.3096	306.2412	277.4330	163.9960	262.5514	187.1857	192.2727	478.0526	364.3118	157.6978	197.0661	204.6107	337.2555	222.5360	194.7919	215.6531
2_3-dihydroxybutanoic acid NIST	189.0860	155.8799	133.1636	119.5910	164.2832	291.5843	133.2082	84.1253	162.3711	171.3129	145.1629	147.5456	175.8897	209.0394	92.9411	222.7911	140.1784	202.9082	193.3491	146.2274	123.1345	64.7028	107.4534	165.4897	140.7716	138.1120	166.4198	174.9638	79.3924	153.4920	120.8309	181.0951	189.8185	160.2297	137.9101	87.7756	135.8698	115.1694	115.0140	91.8725	69.9867	156.2232	188.2469	148.7626	141.7591	119.1162	40.6802	190.4593	115.8965	197.2855	171.0515	168.9475	116.6181	186.7241	277.6717	113.5677	231.9660	100.2803	181.5170	261.5615	163.3684	110.1103	149.0485	156.7125	209.7208	75.7222	243.0573	177.0425	143.7084	127.1962	86.5327	88.9988	102.2284	220.9015	124.0207	153.3242	179.1831	113.7278	226.9461	127.3600	207.9171	287.8584	157.4406	181.2264	168.2891	85.4191	63.0963	155.5573	118.9467	225.8925	173.5556	285.9217	152.7095	95.0817	87.8683	122.9792	84.4827
2_3-dihydroxypyridine	104.6212	449.3642	272.9440	481.5318	138.1235	286.6837	270.4838	280.1533	300.8910	85.6565	205.9287	285.5380	354.6472	156.5808	280.8220	128.6030	422.3438	243.4898	132.9275	403.1408	35.8738	88.3244	174.4885	33.5306	185.9248	104.2700	129.4376	214.9162	154.3120	92.0952	236.3699	271.6426	129.9969	114.7591	104.7689	157.7872	237.5206	167.5192	99.6788	101.5826	234.7940	240.2423	137.4698	195.8394	165.7861	170.9895	177.3238	227.2146	492.3756	356.1680	1060.7006	283.6747	375.3912	256.0063	142.6137	387.3626	355.6082	336.7745	241.6373	306.1069	158.0700	331.4780	201.9999	474.8507	209.7208	365.8128	438.4117	70.8170	60.9985	33.2229	94.5029	149.0213	222.3467	151.1431	182.1554	181.6302	180.3466	131.8209	267.9759	126.2621	143.8421	264.2282	378.2415	128.6484	133.0858	250.8624	123.0378	197.1036	214.1041	184.5590	174.4366	161.8757	127.7569	167.4087	77.3623	58.3478	176.7466
2_4-diaminobutyric acid minor1	716.0314	1644.8018	1344.8696	2515.3700	1444.0180	1070.7759	1556.8071	1164.2631	1206.3161	572.6472	1093.7853	910.7493	2195.7537	848.8746	1315.1666	1001.6541	1480.4643	1660.5341	1410.5695	2570.1497	362.6166	729.1900	559.9406	698.7342	665.7878	898.1850	880.3811	823.8454	1026.5102	1027.3002	698.5259	1437.4422	495.8288	652.8279	304.6850	430.5186	1662.6444	575.8472	900.1761	323.4212	666.0022	1683.0092	489.1943	349.3097	839.7426	285.3026	569.5224	1035.8312	1126.4845	448.0338	1379.2728	1400.3000	1383.2441	1416.0611	1029.4630	3265.2904	1149.9823	1045.4217	1371.2048	1210.7215	1156.8252	1728.5029	903.1162	1860.5193	721.0826	2322.8578	864.3298	419.8437	679.2548	477.4602	718.4495	436.7152	1003.5417	647.2026	1455.9513	1153.4696	1286.8601	1099.8000	1042.4133	1036.4472	1550.8789	599.3470	3953.2958	1587.4091	906.7006	727.4112	1207.2426	1099.5290	1186.0690	1150.6100	1565.5247	778.5869	614.8303	548.5480	241.6378	484.7357	935.9791
2-deoxytetronic acid	1273.6913	1489.9969	748.5283	1625.1698	1629.2290	1618.4153	1562.9082	1388.0683	1770.4867	941.2587	1626.0492	1137.9059	1296.2307	1692.9803	4085.4110	2526.7767	2369.4664	2017.4868	1160.0946	875.3335	2337.6168	1343.3528	1454.0711	1438.5705	3109.3705	1073.7976	2115.1747	1323.9389	1074.5929	5964.2614	1903.3066	1676.3871	5895.8765	1084.7986	927.9529	1346.9380	2419.4897	1195.3192	1114.8688	931.4230	831.9384	1486.0892	1157.9663	818.1944	1451.2289	3920.2694	1059.7707	3703.9320	3786.9366	1277.0846	399.1203	1791.6297	2534.1032	2883.6615	653.5673	1650.6928	2241.9732	5788.6777	686.7586	2806.3610	1097.6593	1975.1042	992.3492	1860.5193	2568.4105	4225.5108	1670.7348	1517.5075	759.8970	2003.8140	1476.7496	1270.8206	2943.3249	1713.9242	1853.8511	2304.5804	2391.0466	933.0853	2338.6984	1361.4349	1213.5039	1422.1064	1892.1675	1510.2201	2966.5250	1304.6645	3016.0032	2052.1965	1232.5149	1016.0357	3085.2379	1137.5286	1794.5858	1308.3887	2088.7817	1543.0753	2673.4320
2-hydroxybutanoic acid	22268.9606	13099.2876	9361.1527	32493.1002	19035.9245	28739.4297	13690.9541	8441.8994	18114.0054	7161.4584	18255.6370	20738.1236	11198.6305	19091.7309	18834.0645	11808.8322	27238.9157	17872.4814	24408.1260	14061.1862	20264.8397	17740.8846	13346.8937	10407.4626	25447.7893	18763.1034	19335.5119	21889.7661	11745.6023	32266.2155	14849.8489	87497.8493	20878.8807	9657.0897	13051.2085	23603.2860	17250.4384	11653.0537	16296.7138	5669.9538	24109.2811	27098.8106	17022.7245	12522.4231	34101.4776	45622.4830	12433.5297	23543.4415	24405.4407	18994.3742	30192.8608	12066.7829	21899.5208	25495.8597	18797.6161	24014.7186	14006.5878	27848.6623	12091.1128	46274.6884	11559.4214	17297.6462	15994.2767	14507.1020	14314.5603	39646.4252	23778.7239	29524.3722	13252.1897	26621.0153	29348.2636	17399.2723	61655.6282	39753.5458	21695.8711	32025.8833	29274.3220	12345.9335	20504.6410	34473.9477	20381.1113	20618.3946	7621.4704	13875.0075	36590.0043	25674.2873	12781.2074	25675.6455	23228.6008	13200.7746	16023.5026	17640.0516	22530.1363	28438.3558	22064.4880	13269.1907	20069.0817
2-hydroxyglutaric acid	188.1262	140.8294	176.1730	122.7589	104.6390	256.0551	172.8656	128.5689	136.6852	157.8389	36.0094	153.9145	188.3167	125.5826	221.8594	198.3384	75.0632	49.6918	153.8004	234.5731	102.7737	207.4597	81.8223	113.5714	39.8410	126.2215	110.9465	185.9852	93.9290	111.8299	98.7814	242.7177	98.9357	132.0813	125.0812	126.4387	138.8892	102.9545	197.8240	103.8234	53.0544	95.8344	80.5003	101.6858	193.4171	108.5495	94.9204	107.7599	176.4284	114.4557	226.2587	195.6648	173.6503	227.2795	127.5023	206.0065	231.9660	146.2420	249.7304	169.0441	157.1869	139.9319	158.8543	196.7744	85.6732	211.1689	120.3929	209.9219	110.6245	104.4148	190.1443	101.4173	127.7855	152.1120	142.1071	172.1949	166.3843	404.5093	130.7825	128.4580	173.9181	167.5594	27.8401	106.2747	114.1962	195.1152	128.2958	100.4842	159.7285	131.6905	85.4563	96.7735	71.8633	96.7070	109.8353	134.6488	133.3937
2-hydroxyvaleric acid	963.6669	102.1282	798.9816	856.1445	1120.6835	1219.0184	1112.4409	1129.3431	1356.7616	874.8509	597.5309	658.1172	935.8480	1327.3601	858.4560	677.4297	802.1820	1234.8410	1030.4628	691.5337	1401.9883	1358.7583	737.3865	1384.4889	1405.0601	747.2680	63.6915	938.1919	703.3496	1118.2990	923.4301	1155.7387	1608.2801	188.3782	725.8986	935.2285	948.0696	861.1533	710.0196	989.6837	993.3593	866.4478	805.0033	881.2773	1623.0218	799.2316	839.6805	948.9551	837.8505	851.6407	1341.2613	1409.7297	1315.1459	1481.1188	772.5695	892.6947	1174.0543	1062.1350	660.1669	1825.2197	1105.6070	1151.5706	579.5241	831.8725	1827.6945	1177.4265	619.0010	448.9293	1122.7866	1502.6232	976.9091	633.3405	1645.8766	1579.2518	1036.0896	1394.0706	3012.3696	830.9887	1392.4487	960.6900	730.9792	1119.2106	780.4831	937.4552	1347.1716	891.9553	826.5615	758.4625	640.0468	915.1050	1289.7739	1062.7491	859.3651	878.4895	1137.5121	808.7905	1040.4708
2-ketoisocaproic acid	1583.7156	1466.3462	2956.0664	9098.4165	1549.7034	5870.8904	2465.8767	7418.9034	5088.5439	5838.1141	1635.0515	1135.7830	4528.2042	3436.8295	4330.2558	1369.3500	10168.8093	8381.3490	1768.7048	6797.5432	3576.7185	4888.6541	4545.5740	3009.1001	5715.8587	2906.7536	2962.6828	2536.2867	3021.3840	3491.9435	3623.1620	2257.4005	3169.3931	2259.4559	1556.5662	2755.5279	2208.1366	1852.3086	2852.3466	7257.1823	2067.9934	2835.6473	2029.8469	2847.2036	5021.6366	4793.4683	2578.4971	5327.8481	10498.5989	5088.7604	9357.1532	8547.1736	6314.4030	5074.5007	2616.1582	8139.8962	5859.3296	8881.4879	4549.4864	5351.1605	8770.6778	7531.0884	5598.1439	8691.0643	2389.9247	3003.2908	9825.6467	2149.8022	5691.4733	7389.7167	1625.9047	7116.8022	16018.3322	7534.8718	2671.6126	12331.9819	2545.7956	4748.1377	9644.5666	5282.1479	2132.7853	2401.6842	6106.5843	4158.1394	10552.4147	4709.7400	3795.2425	4842.5655	3941.1023	4618.7812	8921.8172	1835.1777	4488.4607	9852.7355	8595.8096	6052.0149	11166.1640
3-aminoisobutyric acid	383.9310	83.8526	1661.6501	1650.5136	379.8395	296.4849	268.4501	137.2989	1745.7182	130.8908	542.3915	221.8492	195.0082	263.8824	303.8075	55.2449	2023.9946	386.7678	437.2326	170.5986	988.9544	801.0820	293.7716	319.0814	302.7918	1691.1854	449.9497	553.8225	353.3521	458.2833	242.5437	311.8860	289.9046	386.5001	468.2527	777.4413	474.0348	388.2606	630.2766	267.4013	169.3226	488.3615	481.7635	119.5750	449.3043	719.5006	563.2639	354.1875	208.9090	2065.4735	1609.1516	80.9377	82.5690	174.0505	87.8349	1493.1066	167.4094	458.7822	262.4481	271.8412	88.3073	375.0633	1365.9510	1941.8213	199.9041	277.2925	428.1897	494.4545	90.9809	499.2924	416.7235	355.9953	357.7993	250.9363	149.8583	2529.8490	244.3405	692.7060	552.6201	255.8180	504.7548	1020.3936	211.2008	380.3517	261.0199	366.8526	408.0227	241.5486	265.0813	31.7211	673.0787	485.6271	358.3183	481.0969	627.4941	402.1511	805.9203
3-hydroxybutyric acid	4724.2715	12159.7080	4149.5762	12769.3045	7062.0852	7709.8317	4003.3635	2094.4037	6270.0915	3342.5272	8036.8464	53365.8783	4145.8353	6628.0576	18670.1683	3467.7520	12503.0051	4669.3721	49220.5275	5602.3373	27101.2296	37439.2849	6889.8323	3806.2628	8422.3922	5491.5508	12028.4512	25546.0968	8271.3462	37943.2275	2743.8308	5764.8601	6388.2541	6123.3744	8489.4862	38003.7147	24632.7001	3772.6718	11312.7748	2924.9821	11466.5267	64774.8481	5654.8389	3084.4705	66187.0925	144042.2815	24895.2226	6313.5584	74191.4768	19507.9188	84800.8413	5367.0310	7848.3143	10230.1123	15842.3963	4586.7250	3877.7711	67999.2048	3940.1905	56657.1961	7999.7554	13358.9075	3228.0767	7397.3023	9066.1857	78479.1037	22076.1872	17620.7908	5904.4512	8126.3153	65307.1735	2867.6253	8354.6128	32487.0499	4710.2028	14903.1105	64339.5145	6200.7525	35479.2346	30588.3685	45614.9303	31754.6478	15890.9433	15745.4431	47667.8932	51211.9041	2800.4242	6687.9965	45934.9687	3529.6908	6085.0194	20786.9502	4418.5936	12202.9591	54603.4475	3322.2348	18739.5912
3-phosphoglycerate	146.8536	134.3792	134.8178	148.1027	151.7265	135.9910	95.5845	844.4280	66.9666	131.8532	133.9099	101.9020	87.9449	85.8413	132.9158	61.5845	59.6888	111.8065	151.6033	217.3102	104.7128	74.9731	271.0980	135.2040	105.3574	119.8190	117.1102	95.0591	107.3475	183.0941	117.3030	148.3974	153.0052	120.1723	65.2133	79.4160	136.8763	82.0146	133.4162	584.1001	121.9123	124.7160	152.3314	80.9721	116.5308	98.9433	91.7912	53.4623	250.9861	131.0216	98.6488	174.4482	79.1641	116.5969	100.1129	131.1751	124.7364	128.6930	493.6800	134.7784	232.2481	289.0396	549.1260	129.6119	117.8006	190.9052	152.1947	180.8363	307.0604	104.4148	186.7286	154.1957	127.7855	129.8281	173.1122	215.8333	117.5162	153.7911	515.4368	120.7725	183.0717	208.3751	1935.3677	147.6660	344.3058	131.2757	109.3669	131.4024	145.0018	110.5431	111.0051	82.6974	64.8766	405.5192	199.6138	142.7277	172.3002
aconitic acid	166.0502	211.7817	148.0515	185.3264	223.9274	278.1077	141.3430	131.7435	176.1313	154.9516	169.9193	208.0500	211.2588	108.8912	181.8847	162.1122	273.1217	152.3882	139.5189	142.1655	204.5778	238.2705	197.1622	140.6122	177.0712	184.7590	157.1742	236.9589	178.9124	135.9501	161.4018	182.3527	178.3143	156.9818	205.2615	146.2927	160.0245	206.7815	248.4302	123.9906	147.8751	173.2896	138.7083	125.2242	172.9942	295.8694	153.3330	133.6556	192.6687	166.4126	66.9726	191.7358	200.8896	191.7935	204.0037	239.4605	268.0739	204.7389	250.8865	261.5615	177.4976	279.8638	186.3106	220.3402	135.6492	218.6345	177.1819	257.9763	134.4035	183.2004	198.1144	170.7536	182.3072	190.8666	183.4473	232.3451	187.3277	255.8877	252.5897	146.0249	196.1483	279.2656	204.4808	200.2440	162.2788	277.8369	171.4116	152.6587	172.1896	190.3265	173.5556	123.1663	178.6601	160.9074	201.5240	161.5786	246.7783
adenosine-5-monophosphate	191.9655	349.3860	267.1543	380.9487	268.9222	96.7864	138.2925	262.6933	180.7181	172.2754	141.7870	123.1316	121.4021	128.7619	107.9316	69.7354	136.5609	122.5731	161.4904	213.2483	93.0781	127.3515	525.4372	134.1224	257.6386	123.4776	154.0924	165.3202	138.6571	162.2630	135.8245	159.7158	322.1162	200.2872	172.1203	205.8548	144.9278	171.0092	329.7067	621.4467	85.7901	164.1000	366.5861	121.4581	110.5241	146.9741	138.7298	149.5273	265.0117	106.1727	109.5092	260.1006	223.0215	159.6871	163.3918	224.4942	165.2211	115.3223	176.8924	213.5895	278.1679	232.8375	174.5436	151.9994	134.7568	157.8434	328.2409	257.9763	347.3815	106.3132	327.9136	176.9628	141.4159	294.5353	276.4628	304.2895	219.9065	158.9605	250.0253	161.3959	362.2204	236.3017	5609.3024	164.4462	266.1716	249.0641	121.9862	250.2443	203.9087	297.9859	113.6481	93.2545	172.6715	199.1026	121.2964	168.7598	111.1614
alanine	192070.1453	163880.3121	175138.2507	179879.0527	154829.0768	156536.6583	144701.7117	149243.9237	87817.0576	184722.5097	127808.5887	76588.9252	203843.7519	121554.3960	145005.1073	187808.3405	171704.9219	148184.2387	119854.4671	161421.8489	180798.3216	132395.2285	268890.7648	215834.2463	203067.0371	184294.3956	180354.8581	146125.1066	152737.5580	162104.0194	188949.4879	101313.8949	156002.0173	132727.6040	186768.6955	152271.9158	116177.7774	152945.8942	157590.6175	158349.3869	152208.6033	133465.7775	192971.6854	159184.4773	122155.5150	124474.5562	165681.9984	187294.9941	123161.8082	124179.1566	81776.2155	118869.9131	195715.8477	155422.0035	156957.2141	162219.5211	166827.3129	124128.5701	190789.3898	92232.9902	148888.7028	196142.0713	184245.5166	142177.1405	157407.5102	97635.7479	91051.0689	198352.1354	151819.1448	181840.1864	142362.3058	196952.3531	160306.8483	106915.3454	198169.5752	149499.3329	122113.2499	123595.0328	131558.1970	177470.7278	159378.3023	186497.8690	184041.3735	178793.2818	146879.4810	126790.7335	212218.0990	200559.6997	141351.7848	199931.2248	207160.2426	73775.7261	223751.3115	222527.6552	110059.7904	224569.0687	197478.2522
alloxanoic acid NIST	219.8005	461.1895	609.5750	717.5457	512.7310	229.1019	350.8154	797.6035	559.5839	287.7672	392.7274	313.1364	667.2338	232.8841	453.7125	328.7527	816.6520	534.1868	626.1874	1054.0558	176.4605	213.6219	273.0696	520.2650	429.3977	704.2795	328.7304	460.1411	504.3095	598.6189	740.8608	608.6807	261.1442	225.1877	265.1294	241.3830	750.8067	329.8034	552.0671	239.0179	288.9772	469.9823	239.0241	278.6945	420.4720	229.5870	320.2260	552.1649	357.2860	385.5350	5105.3004	658.5025	670.7670	333.7376	297.5054	718.3815	458.4611	834.8331	563.0495	720.7219	241.9619	594.1370	389.2911	1365.6377	334.6609	651.6373	435.0044	235.2137	273.9765	272.4276	344.9924	214.2181	509.4380	389.4842	749.2917	728.8796	641.1030	462.6656	689.8135	520.4195	791.1313	380.2309	216.9609	926.2683	546.9396	739.1001	428.0032	625.1277	561.8818	634.4216	761.1780	722.2823	188.6411	276.3057	235.9072	426.3879	387.9533
alpha-ketoglutarate	158.3716	95.6780	91.8084	212.2541	101.4998	207.0493	113.8879	384.1195	98.1565	86.6189	72.0188	168.7752	134.7851	88.2257	153.9025	89.6598	302.0618	215.3311	118.6460	199.0317	162.8866	182.8110	107.4534	110.3265	140.7716	111.5871	133.5467	152.9211	111.8203	138.1428	176.3954	159.7158	140.3506	127.7507	178.5347	110.7645	150.9665	143.9618	211.6257	301.0132	134.3293	112.9008	141.1852	118.6335	170.5915	144.0922	119.9544	107.7599	180.8576	125.7507	194.5824	141.4444	152.3697	133.4950	62.3345	380.3196	125.8306	342.6242	176.8924	143.9159	190.7437	283.3047	236.3203	175.5652	149.0356	155.7104	268.0445	202.3343	143.7084	202.1849	155.9867	132.4634	574.1826	219.9326	218.3281	549.6082	136.1326	320.5058	216.6886	293.1477	194.8406	212.6715	127.6805	151.0220	370.0643	153.7544	133.5538	113.0447	169.9239	134.5743	144.4829	113.4889	127.7569	451.0284	126.0719	214.5404	243.4435
aminomalonate	2125.0584	1549.1238	2565.6738	2543.0898	1728.6361	2581.3786	1891.3528	2370.5888	3054.7776	2395.4939	3988.0403	3439.1933	2407.9684	1789.1543	2469.4351	3994.8431	2084.5878	2455.6028	1801.6620	2025.8588	2285.2604	1535.4071	2125.4083	2132.9782	2034.5482	2264.6702	3027.4016	2065.1243	4546.6126	2872.4935	2052.3608	2130.3824	1925.7946	1697.5691	1417.5870	1330.2188	2077.2990	1327.0661	1682.2711	2218.3853	1064.4748	1360.0604	2043.4700	2903.6957	2818.3635	2706.0521	1752.3767	2681.4663	3965.5796	1596.3557	5308.0282	3674.4124	2199.5709	2768.7544	3102.5558	3149.9620	3266.1249	2904.7847	3619.9344	1312.3764	3063.3791	3849.2740	5464.7847	3572.5742	4166.7508	2323.9243	1395.8756	1265.8541	1533.2343	1646.9054	1734.0707	1618.5370	1462.7175	2336.9051	2923.5296	2291.6068	3498.7236	1923.0345	2543.8474	3073.1100	4049.8076	2601.4665	4029.1361	3922.0976	2652.2709	3253.1194	2819.3531	2152.6807	2272.4493	3764.2346	3057.0461	2487.9590	1455.2314	1579.0057	1262.6289	2144.5066	2351.0639
arachidonic acid	3909.3779	3721.7672	4627.6417	3940.9576	4901.2901	3216.0032	4913.4500	2749.1529	3269.4376	3845.8793	8183.1346	8262.5559	3451.8356	5064.6340	5439.5528	6753.4674	1152.1757	3409.6852	3552.7896	660.0542	715.5376	849.3523	825.1237	142.7754	1291.7345	773.7928	2172.7026	247.9802	192.3309	1097.4679	722.3393	612.4535	380.7873	280.4020	471.4599	1118.0944	939.0116	527.8600	326.6397	2313.2455	1465.2049	304.5695	1222.3666	1094.0643	934.6491	874.1595	1169.2942	974.8508	2105.3301	3536.8315	6031.1509	2740.8791	5321.0209	3415.9518	5691.3247	675.2434	3549.5173	3444.6267	5149.5330	5294.0510	4331.4715	1277.7387	5908.9885	960.3061	3818.7035	5021.1269	802.9976	1884.2384	1084.5332	949.2250	1948.1254	821.6869	679.8186	988.2434	245.4576	1205.3640	1496.2948	1214.8202	1573.2363	2372.6297	904.8973	363.0453	652.8026	643.2419	1224.3892	627.6057	306.0171	1020.3011	1845.3738	592.1268	724.1763	752.1941	910.2682	1111.7240	916.8864	523.3350	648.0710
asparagine	1691.2163	1734.0296	1389.5332	863.2725	1226.3689	1554.7078	1483.5934	1642.0316	1119.1678	992.2677	1585.5386	1438.3046	771.4293	1429.0979	1291.1818	1678.1782	2562.0986	1332.5682	938.1825	956.5709	1913.9177	1978.0563	1416.6103	1165.9992	1016.3888	918.3073	1465.9322	1179.2838	1284.8150	1161.0575	1671.3467	1993.3035	1578.3693	1760.3619	1250.8121	1596.6806	1023.5528	956.2554	1481.3800	909.0151	901.9251	1387.6292	1310.2977	1234.3531	820.5210	1223.8234	1396.6859	1696.5913	704.2373	915.6455	3285.2758	2461.1334	2190.2074	1229.3371	1496.9714	2884.0904	1596.4074	2259.6484	1267.1505	1080.5118	2212.9801	1301.8254	1238.4753	3072.9794	1376.1254	1280.8779	1065.3632	1501.0678	1084.5332	1651.6515	1641.8450	1370.1681	863.8296	848.7267	971.4955	968.3012	983.1797	2066.4867	978.3042	910.1851	2063.4796	1136.3962	3448.3337	2049.4246	973.6728	1822.5741	1228.2747	1810.6480	1039.9344	1813.8689	1637.7662	1448.9634	1559.0339	1119.8507	978.0121	1098.7342	1329.4905
aspartic acid	955.9883	909.4786	729.5049	696.1619	1080.9207	755.9139	717.9006	5340.3724	662.3271	846.9404	690.9302	393.8089	791.5037	1275.6964	641.5934	537.0533	655.6730	804.1788	788.7764	914.9367	560.4075	812.3793	1984.4373	712.7955	555.1183	712.5113	898.8722	544.1788	863.2526	518.5838	653.5451	552.0885	883.5187	457.9539	646.7874	349.0126	545.4923	948.4029	917.0448	4650.3928	685.1921	581.5702	970.9579	520.6692	619.8958	384.2460	768.7510	629.8522	3344.7582	2121.9483	1057.0805	1184.2043	1304.9312	806.0396	1103.1310	902.3787	699.1805	572.4331	979.2668	659.0437	830.0883	1263.9749	756.0289	691.6560	718.4053	1148.6308	1084.6714	2778.3032	2184.5746	744.1924	1695.3586	540.2022	878.3120	977.5859	1635.5230	1220.6964	997.1420	2238.3709	980.8686	1403.1563	733.5945	764.7581	19105.0361	1098.5453	837.1525	955.7949	1408.0991	1162.3317	782.7829	739.1972	1358.4914	598.2363	883.3195	2048.7253	758.3414	869.8313	1111.6141
azelaic acid	79.6657	173.0805	90.9813	125.1349	94.1751	121.2893	117.9553	148.4098	86.2310	118.3792	108.0282	96.5946	96.5482	85.0464	97.9379	57.0562	82.2983	81.9915	108.7589	89.3612	80.4737	117.0812	71.9642	147.1019	19.4778	88.7209	113.0011	106.0804	115.1749	128.2755	111.1291	164.7462	158.7573	114.7591	140.0482	102.4049	92.5928	85.5046	231.5615	92.6195	69.9867	131.2800	169.6699	85.6797	139.3564	97.0221	104.3081	97.7357	95.9653	249.2423	126.7049	99.0111	103.8497	83.6456	107.6686	149.6628	106.1354	127.0217	151.4569	125.6409	158.0700	138.7849	115.7087	108.4026	101.7369	101.3184	134.0222	145.4278	164.3859	75.9380	114.9975	119.0101	48.5585	64.9140	153.7340	159.2213	80.2833	173.1765	170.5301	88.9324	138.6114	163.2630	261.1210	77.1890	120.2065	94.4106	106.2121	131.4024	105.3528	93.2407	72.2414	131.0841	94.8196	168.2214	89.7785	96.0495	259.0061
behenic acid	465.5164	473.0149	566.5656	445.8921	585.9783	594.1949	545.0350	454.7531	461.4274	432.1321	639.1667	521.1864	620.3936	327.4685	467.7036	467.3178	745.2062	386.7678	816.2408	491.4865	654.4551	781.5684	637.8196	442.3875	1643.2209	563.4236	771.4892	570.3545	542.3284	624.9318	524.7764	741.9868	753.5218	508.8377	691.6884	527.6988	674.3170	435.3754	651.7459	719.2946	703.2532	596.0110	650.1950	656.2503	520.1839	542.7474	637.3227	674.9610	488.6846	752.9980	649.8149	536.7031	689.4940	403.0198	687.5679	1133.9159	748.4186	391.0930	1048.6364	497.9949	429.1733	610.1948	578.5435	1000.3679	443.5372	626.0411	837.0711	832.0999	645.1370	543.9059	608.0064	630.2359	655.9653	609.4168	811.3021	1106.2929	791.1979	754.7394	762.8978	940.9272	780.6701	1056.9129	771.8431	852.4354	510.0191	568.2619	866.5225	879.2367	945.9099	577.7081	735.6292	978.2922	821.4372	585.1179	855.7606	987.4246	1168.3065
benzoic acid	3133.8372	4276.4847	3920.4686	3780.9750	3574.4678	4272.0774	4218.9371	2868.9918	2805.2582	3284.7813	4242.3566	4430.6151	4084.6562	3920.8788	4367.2324	3964.9565	3861.6876	3734.3382	4366.8332	4151.2334	2319.1951	2035.5698	2094.8481	2548.3249	2572.8447	2335.0981	1648.7885	2996.4278	2473.4646	2868.1080	2726.1913	3855.8161	2817.3662	2482.4783	2174.4887	1569.5119	3281.0052	2337.4162	3786.2601	1945.7554	2475.4965	4492.4004	2385.2868	2936.6494	2908.4646	2168.1078	2046.5256	2158.5386	2428.6591	4460.0071	5293.5476	4101.1032	3778.5973	4510.9489	3543.6193	4219.6109	3582.3427	4005.3605	4698.6310	5948.5259	3528.7584	4976.7580	4115.5036	5268.1330	2565.7332	4583.8580	2206.8237	2769.4511	2284.8603	2013.3062	2482.1235	2090.4378	2412.5893	2801.9608	3455.7851	2934.3890	3388.1886	2128.5201	3166.9874	2600.9995	2661.0780	2702.4318	2930.8917	2532.6951	2667.7260	3224.3467	2349.2856	1928.5237	3056.3650	3239.3949	2696.7199	3074.7584	2731.8027	3018.2332	1890.1230	2584.3594	2687.8830
beta-alanine	112.2998	155.8799	200.1589	239.1819	365.1901	232.7774	527.7485	415.0713	276.1225	277.1805	390.4769	102.9635	312.5866	211.4238	310.8030	301.5830	355.4200	222.7849	454.8098	146.2274	154.1605	139.6758	135.0561	263.9182	298.3650	194.8202	246.5478	341.6617	247.1228	297.1167	349.2629	409.9791	172.5622	238.1793	80.1803	178.6861	595.8144	184.0966	279.1006	126.2314	237.0516	19.6920	395.0709	189.2486	276.3101	198.8473	199.2285	195.4714	240.6513	283.1272	268.7953	503.6994	232.3850	473.9918	171.8920	295.8041	237.4369	335.9389	138.7391	437.4588	328.5030	258.0711	201.9999	89.5500	282.9000	493.7939	204.4407	175.7779	135.4374	148.0791	191.2829	248.3688	205.3086	274.1891	328.1381	391.5664	328.1144	59.4486	344.9067	139.4373	286.3765	214.8197	236.1609	195.7693	81.5687	320.9960	270.2625	226.0894	294.5348	257.6136	132.1490	321.1121	290.4474	143.8415	262.6497	155.2950	247.8900
beta-sitosterol	219.8005	297.7844	407.7618	219.3821	276.2469	465.5547	358.9503	240.4715	313.7339	329.1518	257.6922	447.9443	238.0247	244.8065	393.7505	281.6586	312.9143	413.2701	303.2065	245.7433	139.6171	239.2976	206.0345	213.0815	134.5741	166.4661	203.4019	139.1445	183.3853	197.3469	154.3460	250.2633	187.5176	244.6751	144.3245	196.4502	185.1856	113.4245	202.4246	137.4353	138.8445	221.8631	163.4776	148.7626	142.9605	199.8079	170.0223	128.6436	268.7027	102.4077	419.0310	360.6833	370.2838	855.8890	277.6717	547.5898	378.5860	337.6102	396.5626	306.1069	554.5696	286.7457	418.7086	311.0685	332.8760	315.6868	176.0462	184.6301	146.8100	133.8407	129.7991	220.4273	196.7896	192.8044	202.8255	255.9334	131.4785	166.7147	208.9955	146.0249	135.9961	350.1561	153.6006	205.8374	138.2375	136.6706	190.3405	272.4668	147.2674	100.9307	151.5308	131.0841	136.7399	186.1000	156.6348	120.2863	135.6169
butane-2_3-diol NIST	327.3012	365.5115	224.1449	351.6449	177.8863	400.6221	222.6915	623.0038	337.5850	197.2986	255.4416	320.5668	268.6142	196.3221	316.7992	183.8479	170.0228	376.8294	397.6839	290.4239	380.0688	577.1898	225.7507	6481.1386	687.0363	665.8643	383.1764	720.5203	393.6074	317.9478	516.8386	598.6199	8492.3631	517.4988	335.6880	400.2151	297.9072	479.8727	432.4526	602.0264	504.5814	459.4799	1751.1919	620.4719	401.2504	341.0183	425.5772	669.9489	329.9728	332.8251	208.1580	317.4642	242.5997	394.5707	250.2823	390.8840	338.1014	258.2217	431.2474	350.6524	264.9218	284.4517	353.0096	325.2079	211.5057	427.6703	697.3699	1187.4496	299.8233	2582.8412	355.2397	547.4463	2721.8301	384.6399	620.1035	685.2411	888.9341	55901.1151	535.9517	622.5271	738.8251	562.8276	5079.3802	388.1825	337.4369	722.9154	1093.6692	497.5900	485.9824	272.9935	1574.3347	400.2904	267.4911	367.3240	510.9731	660.6768	791.4693
capric acid	256.2740	452.5893	435.8833	366.6928	370.4220	280.5580	363.0177	268.2488	356.8494	347.4380	466.9968	566.8300	355.6031	397.4132	366.7676	584.1473	525.4427	400.0189	474.5841	285.3465	460.5425	364.5950	416.9980	315.8365	412.5759	317.3831	457.1407	501.4711	385.7800	378.2482	201.0908	251.5209	335.9212	204.6177	240.5408	374.0914	326.0876	212.8890	366.5112	389.1511	393.9573	485.7359	318.2859	472.6509	397.6463	558.1173	296.2351	280.6769	475.3971	594.1154	830.8218	457.3370	421.3574	653.1117	257.8380	585.4457	399.3754	467.9745	527.2086	402.0509	445.0686	2150.5926	458.9125	373.5178	211.5057	394.6085	386.1657	572.8591	382.5332	185.0989	658.1043	229.7412	301.5737	403.0483	391.4403	357.3633	352.5485	491.0975	559.0310	454.5436	462.9099	618.6807	512.6420	232.6858	260.1612	552.0772	228.1983	284.0611	394.2235	355.6606	339.1823	299.1181	306.4170	312.8755	449.8474	306.1016	321.2565
caprylic acid	1128.7573	1191.1375	1123.2060	1191.9496	1011.8590	1313.3544	1433.7675	934.1088	1227.4151	1098.1352	1882.6161	1521.1000	1382.2637	1357.5635	1122.2888	1131.1628	1054.5030	1017.0254	1088.6872	989.0659	576.8901	570.0006	676.2663	710.6322	807.4447	795.7444	2551.7698	1960.4215	1376.5077	1047.0349	830.8225	990.9925	830.5996	754.5955	683.1358	569.4967	825.2835	674.4392	1055.0615	667.0094	784.5281	1090.9365	670.0105	782.4161	792.8900	656.1000	557.0054	511.2328	1215.8060	1880.9890	1683.3644	1323.2914	1201.0815	1967.7842	1257.0782	618.8997	1198.1262	1404.7592	1386.2349	1843.4948	1261.9109	2971.8322	1116.8832	1422.1956	1124.4605	1294.7426	572.4339	823.2478	445.5995	744.1924	735.5283	561.9345	673.8553	594.8838	946.9497	678.1646	929.6575	1061.0291	756.4869	1090.2459	649.9045	893.6499	1307.5252	642.1232	766.7458	838.0064	741.3815	763.2934	1252.9058	1414.9523	2336.3937	782.1059	629.8018	721.6454	581.6498	576.2969	1117.1722
cholesterol	41735.2246	46610.2432	64347.7928	59405.8171	52663.7557	52600.3357	52210.4902	34239.0168	50819.3897	47366.1034	71057.7853	61231.4408	39988.1442	46198.4916	49905.3740	54121.9273	54553.7991	42004.4724	43618.8966	39457.0269	13480.8062	13646.1233	13246.3410	11772.4821	12975.7784	12926.7301	20258.0116	13525.9440	13080.7365	15576.1510	15929.3889	14200.8726	20196.6846	12950.4604	11535.2671	14564.4855	15499.2270	16723.1268	18222.8145	11848.5676	12929.4740	15334.8128	16804.7543	13356.6236	15185.0446	12778.0993	12580.6041	11420.8747	48305.9566	7187.3658	57823.5686	46368.6329	47103.5053	55935.2597	68361.0638	47138.5033	35302.5974	40422.9705	58050.7530	60965.5371	60969.9869	56771.0559	61698.2336	40326.9627	32645.9433	44064.9742	12230.0964	18548.9995	13729.8392	13289.1501	13598.1654	13192.5251	11511.7653	16965.8147	19982.8352	20799.0149	13089.6710	17483.0721	17714.6148	18925.0434	16252.8443	12294.1313	14318.4571	11799.8532	11544.1184	11731.1910	15707.8242	13635.8992	14627.0516	11682.9691	12242.2802	11999.0356	16164.2474	14532.0534	11471.5854	12365.2484	11377.3707
citric acid	31847.0805	23847.4762	22118.3906	28374.7361	26961.2813	34152.1162	25542.4151	16906.8141	32332.9400	23861.5829	34422.7291	40240.6851	30725.2565	17332.7800	31517.0270	29227.2898	31503.0509	24658.7239	31098.4441	19874.7408	24699.6216	28483.5993	31035.2985	19274.6813	31428.3695	23120.4898	26002.5755	36352.5242	26647.8911	32011.8573	25833.9920	22582.8082	21081.3537	29514.7511	34535.2425	36741.4175	27211.2078	32486.5082	29934.3044	17387.8084	30707.2185	27122.4410	16876.5854	25807.4900	37733.1540	37028.8222	22951.9620	21125.9451	34732.7786	26880.5220	43316.7682	30595.2196	30502.0223	38236.1853	30993.4468	35034.3034	30883.2077	34453.7884	19691.7033	38824.1826	23515.3423	37704.7624	20461.8093	28211.7887	22037.6404	35367.5890	17979.4230	37744.2043	29607.0336	36096.1792	37761.2959	21826.4470	25018.6875	35413.0256	29138.4050	32608.5152	28825.2009	32104.8550	31712.1864	26001.2112	53524.9356	37060.6943	18428.2334	27882.0194	29537.3164	55235.5938	33996.2870	23623.4489	43088.1765	23391.8918	26315.2640	16359.1222	24255.8531	26110.8867	30788.2796	27296.0053	37271.3106
citrulline	361.8550	465.4897	161.2851	166.3185	252.1800	224.2014	265.3995	582.5284	324.7421	236.7583	291.4510	334.3660	329.7932	453.0511	235.8505	441.9595	255.9385	328.7940	253.7707	309.7178	532.2902	440.5951	432.7710	320.1631	557.7743	603.6681	573.2237	454.6304	576.9926	429.7777	336.0333	250.2633	421.0519	586.7873	336.7571	381.4060	377.4162	254.7688	295.9693	392.1388	381.5403	443.7263	546.1638	597.8751	569.4392	663.7849	302.4936	432.7101	389.7666	575.2905	257.9349	337.1093	276.6488	432.5915	398.5627	295.8041	410.3172	326.7465	260.1358	205.5942	273.7525	283.3047	320.6504	374.6961	287.3621	467.1312	472.4852	371.7893	434.2268	487.9017	516.9193	566.0740	341.6131	311.9749	656.2762	511.8669	798.1790	463.9579	448.7634	283.2663	453.7563	743.2762	422.4017	522.4243	304.8094	407.3143	424.8484	263.7710	337.5822	470.0487	332.1344	384.4548	564.9252	337.2555	472.7695	377.9143	556.9187
conduritol-beta-epoxide	134.3759	367.6616	111.6589	1440.6354	279.3861	165.3944	147.4442	109.5217	123.8423	132.8157	157.5411	111.4553	115.6666	201.0911	158.8993	129.5086	98.5770	154.8728	242.7849	1015.4681	267.5994	141.7299	111.3966	134.1224	104.4720	139.0266	103.7555	431.2101	93.9290	181.9977	212.5565	168.5190	123.0944	237.0967	180.6729	87.7756	168.0760	176.2441	308.2375	82.1624	318.3265	145.7208	471.8558	137.4642	199.4238	66.2824	94.9204	246.4276	119.5875	51.9569	312.2370	235.7407	118.3206	97.1641	122.7800	194.5617	280.1099	142.0637	796.5937	123.3565	133.3440	172.0474	919.7861	681.0514	912.0624	193.0382	188.5397	169.4550	278.1120	103.4655	162.8182	110.7311	191.6782	124.9837	192.4905	123.8388	819.1225	135.6980	253.8719	161.3959	203.9942	165.4112	119.0405	173.3956	223.2407	258.9548	292.3462	137.1996	140.4704	389.3041	1397.2551	134.6032	155.7038	93.4563	122.2515	129.2629	156.7376
creatinine	2750.8660	1599.6504	524.3834	373.0287	1228.4617	1731.1286	1587.3128	653.9555	1063.2094	1284.8471	1713.8220	1552.9444	617.5258	1948.9144	761.5174	1415.5384	624.0198	496.0897	655.8489	758.5546	4207.9041	4123.5181	2563.1083	1240.6318	1728.2150	1498.1946	1633.3792	2672.6758	2004.9376	1514.0891	158.7559	871.5201	3743.4502	4554.6386	2969.8769	2558.0328	1511.6779	2471.7806	2456.6985	3360.4429	3966.6642	2041.4035	1254.5667	3143.7873	1932.9697	2192.1232	2779.8118	1500.2846	889.5241	1682.1975	188.2472	534.3457	552.4464	1282.5661	3077.9998	775.6055	1592.0307	1005.3095	979.2668	837.2253	1337.8551	1378.6732	888.4075	717.5784	1697.3999	1182.7591	3124.5352	1551.6514	3661.9797	4021.8663	4273.1236	4037.0286	1475.4960	2264.2401	1162.6941	734.7767	1690.6037	1336.3022	1836.0834	1054.0141	1247.5029	3024.6613	2324.1693	1094.0706	1475.1057	1351.4203	1457.5246	963.2956	1088.6460	894.9189	1239.5573	1874.7668	5359.8029	4355.8778	5654.1325	2876.0984	2663.4275
cysteine	597.9726	475.1650	523.5563	447.4761	486.5713	757.1390	618.2487	261.8997	5673.8136	474.4791	735.9420	5155.6056	483.6967	753.4955	691.5617	619.4678	383.4556	633.5704	4236.1029	645.8377	1353.5102	1028.0552	722.5994	655.4690	794.1644	384.1525	934.8271	504.2265	579.2291	649.0520	528.3043	6168.5512	480.8734	342.1121	387.0034	501.5751	3517.5194	444.1004	438.5866	457.1218	440.2388	282.2519	329.4321	320.1221	3489.9173	474.5438	373.4231	436.8869	323.3291	237.9474	3688.0162	398.4019	377.9449	618.4706	1022.8517	648.8323	668.5435	278.2777	541.0825	741.2814	1398.7871	1321.3241	599.1357	545.5481	401.5930	756.1553	797.3187	823.2478	1354.3742	1133.3747	478.2073	778.2224	1022.2836	652.0469	326.8462	536.6346	450.2847	1276.8536	868.0366	1006.8031	771.5165	4867.8144	4885.4595	696.9386	677.4496	546.6823	847.5936	550.7307	693.2896	741.1197	834.3005	218.1803	505.0392	615.1865	394.4521	428.1832	439.0876
cysteine-glycine	191.0057	189.2060	167.9019	82.3673	161.1440	128.6401	247.0961	119.0453	134.8505	160.7262	307.2051	227.1566	130.0054	189.9635	154.9018	220.0741	137.4652	185.5160	87.8860	163.4904	283.1124	158.1623	177.4460	249.8570	166.4469	205.7960	417.0767	180.4745	221.4042	110.7335	108.4832	218.8232	213.9772	256.5841	255.5078	234.0684	143.9214	242.5538	366.5112	113.5335	174.9667	189.0432	189.4854	173.2425	105.7187	182.5168	196.0993	240.5802	112.9437	225.1464	143.9005	93.5105	129.3865	315.9945	222.8929	154.0647	271.3564	142.0637	212.7333	115.3612	231.3650	158.2836	144.1456	119.0073	166.8842	200.5038	335.0556	240.2720	250.1974	259.1384	270.9841	310.4611	234.2733	220.9015	173.1122	326.6984	175.6925	266.2266	292.3373	279.9725	166.0722	292.1548	432.9617	167.8022	132.2272	79.1251	90.4380	160.3882	256.0187	162.4504	249.3210	160.1162	372.2917	169.0341	276.9761	155.2950	202.3138
cystine	4171.4108	2619.8575	811.3881	1644.1776	2206.8362	3132.6934	4144.7066	230.1543	1121.0025	1918.1275	3136.1931	2431.8494	2249.2853	5369.0526	2249.5744	3605.4115	351.8025	1561.1505	2054.3341	2082.7250	6284.7084	6287.4665	4951.7281	4070.1810	5090.7974	4183.6031	5636.6993	4930.6736	6698.0348	2433.9449	3479.3998	608.6807	6494.0923	3737.2504	4808.6776	5232.0548	2898.5567	4364.2239	4488.6121	1085.2908	7310.2212	3776.9246	4402.7490	4811.2468	7480.7969	4406.3405	4392.4156	5857.4586	1982.7898	2243.9340	180.1019	286.8179	390.7133	5957.4266	9998.0689	993.9371	4036.4270	1988.0560	4186.4524	420.3259	2776.3805	2610.5326	2967.2418	867.2212	6422.8111	7479.4313	8111.7523	2640.4630	2544.3625	7862.4307	2164.4572	5057.4106	5092.6762	6615.4179	1660.0687	6881.8969	2759.8844	2848.3657	4899.2142	2407.7635	7928.3124	4148.1684	1024.3241	3169.2249	2931.3217	363.2560	7121.4692	2640.6088	6883.0519	6791.1944	4619.9278	5619.9017	7385.9482	3745.5673	8196.5820	7394.9123	6429.5762
dodecanol	152.6126	234.3574	229.9347	225.7180	182.0718	231.5522	220.6578	226.9797	194.4783	177.0875	236.3116	294.0298	262.8786	165.3239	246.8436	193.8101	139.2740	96.8990	337.2623	192.9389	184.2170	224.9192	195.1906	188.2040	209.8294	152.7463	123.2739	261.7569	229.2316	201.7324	208.1466	173.5495	189.8185	155.8992	155.0152	173.4614	209.3402	117.7869	239.2291	95.6072	194.1566	158.8488	183.2931	168.5349	133.3497	177.7138	166.8930	160.3868	153.5444	257.5253	221.7335	209.0235	213.6580	209.5365	171.8920	226.2550	182.7279	159.6127	146.8322	130.2097	143.0578	225.9556	177.4854	137.8599	206.1511	232.4991	206.7123	407.1978	203.6731	179.4035	276.6771	282.5196	253.0152	202.4930	322.9706	343.2103	314.1521	218.4092	328.2384	271.1891	262.8387	309.3404	149.7606	262.8902	254.1509	207.7033	148.2763	183.5769	145.0018	174.9466	179.7226	175.9518	117.7759	120.2742	120.3413	121.1839	161.1841
erythritol	923.3542	1012.6819	886.6545	1720.2090	951.1684	972.7644	837.8896	1294.4193	1086.1431	889.2874	1315.4681	1031.7580	1241.7431	795.6213	688.5636	1454.4815	1014.7104	902.7342	1037.0542	813.3899	1473.7360	1002.3795	1198.7460	1476.4276	1243.0399	1119.5300	838.2625	695.7223	790.5694	859.5553	1146.5703	1188.4365	2275.5207	1081.5507	905.5024	889.2508	1008.4562	1115.9221	1344.8968	1078.5685	1080.2782	680.0302	970.9579	950.0094	977.8977	663.7849	731.2000	1093.4702	1427.6677	864.4417	1202.7910	1250.9976	2412.3777	1738.8149	1093.6864	978.0905	920.2047	1241.8038	1395.4841	928.6005	968.7307	1473.8728	1509.1160	1383.3120	1407.3604	701.7633	977.9080	1024.3175	1341.9677	1261.5200	901.7623	947.9411	1155.1805	1215.9270	1072.2623	1077.9869	1179.8157	2639.0031	966.7646	1608.4695	1017.3556	674.5339	2014.0880	1679.1410	1481.9746	2039.2689	1542.7046	887.9325	849.6196	1320.7503	1502.0932	819.9356	914.2606	968.6952	1218.6948	1005.3777	861.5010
ethanolamine	2991.7827	1971.6121	106125.5966	2650.8008	1743.2855	2574.0277	2402.8316	6269.7194	4235.4078	2650.5384	2114.4265	4007.0848	2499.7370	3081.5421	2626.3356	3196.0556	2529.5411	3928.9644	1948.8710	1818.7033	4642.2684	3962.2747	6271.7289	6432.4652	8809.2928	5581.1864	7959.3851	7965.6761	6485.5763	7817.1293	7581.4754	9110.0887	6466.4824	6161.2665	5609.4111	5394.0217	6402.9924	6562.0408	7802.5482	8242.3844	6752.5854	7216.4597	5995.4172	5220.8147	8088.6792	4575.4087	6593.3172	8875.5701	3081.9611	3415.5989	125466.7631	1837.9920	2320.4452	5569.6152	3758.0121	78426.8346	2854.7135	3574.9911	2032.5279	3701.8380	3284.1473	3592.3498	3720.3290	2057.2937	3004.8083	3038.4856	3607.2424	5567.9878	5470.2244	4777.4494	5339.9812	5745.5992	7130.4282	6684.2074	8997.9601	7792.4067	6194.6141	9221.0023	8146.9790	5155.8858	8064.3086	5656.2026	5825.3032	7360.9247	7530.9381	7810.0042	8569.5293	8296.7099	7502.7078	5489.6690	6799.5048	5559.1983	6820.0249	6773.5525	6553.8272	7741.4085	8727.2826
fructose	24384.4207	26504.9599	19282.2542	19880.6103	14372.1648	19542.2731	32385.8585	692.0500	22883.3112	25569.9001	31683.7647	32549.2052	23731.7285	22768.5980	24061.7516	29503.5145	3678.0992	21986.9619	28190.5177	2261.4474	249.1777	397.4599	609.2311	226.0611	374.5056	379.5792	325.6486	354.0607	628.4300	304.7913	310.4559	448.9649	433.7064	276.0715	398.7632	372.0015	243.5593	615.9820	424.7850	785.7715	382.6691	246.8063	324.4783	254.2146	205.4306	309.3180	865.7575	188.7886	14891.5930	22539.4887	21985.1016	17050.3423	24047.1669	32912.4376	24360.4940	1933.2914	23053.2614	20394.4967	20756.5260	30814.0037	18488.0096	2791.7559	25093.0991	4889.9020	27751.8630	21211.8080	194.2187	345.2329	521.0722	315.1427	241.3808	371.5184	323.7231	573.5687	372.0621	495.3550	317.6427	1232.9133	593.6499	332.6732	440.6797	236.3017	384.0015	1047.0859	366.6299	739.9992	414.3324	336.2356	52.1100	356.6218	363.8502	285.0420	324.3829	498.1629	403.0480	438.9551	2637.8604
fucose 1	564.3786	646.0954	745.2199	645.4744	648.7617	673.8292	736.2040	503.1648	621.0464	559.1731	615.5356	683.5928	589.8041	500.7407	657.5833	742.6369	770.5288	1012.8844	632.7789	840.8076	792.1331	633.6764	608.2453	793.9178	571.9400	628.3637	811.5532	958.8569	755.9051	752.1109	1142.1604	598.6199	574.0571	526.1598	502.4630	497.3953	680.3557	516.5175	841.9023	420.5222	518.1272	746.9830	648.9565	893.5173	840.9439	603.2662	661.3136	534.6226	1021.6609	453.3048	849.8275	651.4303	769.5093	855.8890	815.0702	673.4827	820.6344	643.4650	552.6441	1379.7656	596.9571	1007.0508	660.9124	1342.0719	491.7283	749.7562	931.3409	732.1973	667.8822	840.0641	804.9822	705.7815	750.5265	826.4428	769.9618	757.1856	881.9529	873.6367	765.4621	700.4802	784.5930	1142.8408	1000.3240	528.0177	776.1906	945.9043	770.8265	636.7220	737.4698	828.5930	694.2226	525.2162	573.9081	464.0310	650.4163	601.4313	768.1254
fumaric acid	216.9210	151.5798	239.0328	220.9661	166.3760	251.1545	219.6410	442.0549	266.9490	245.4202	247.5646	220.7877	260.9668	169.2980	299.8100	225.5080	283.9742	243.4898	239.4892	157.3975	208.4561	314.2706	86.7514	261.7549	221.3390	151.8317	157.1742	170.8308	180.0307	160.0703	149.0541	308.1132	250.7905	255.5015	130.4266	217.3492	149.9601	159.6667	190.1564	275.6176	150.1327	60.3888	164.7161	128.0488	231.8603	293.9482	131.4282	128.6436	234.0076	444.2688	715.8824	178.3772	189.8237	241.6429	238.9487	316.9330	198.0464	168.8051	91.3366	328.9507	221.6512	341.8008	222.5922	215.6270	182.9479	152.5109	145.3800	194.7468	236.7570	205.9818	248.2123	214.2181	240.2366	328.4456	291.9654	268.9070	272.2652	438.1107	353.8820	154.8083	197.4559	382.3791	1767.3670	134.2418	248.9992	71.0327	207.1662	135.2672	132.5407	166.2953	132.1490	182.9899	161.6924	235.6725	147.0839	105.0261	241.2203
gluconic acid	145.8938	197.8062	190.2337	163.1506	137.0771	165.3944	248.1130	111.1090	207.3212	117.4167	360.0939	305.7061	164.4186	177.2463	199.8733	275.3190	110.3339	156.5291	219.7149	202.0781	168.7040	137.6218	114.3541	165.4897	109.7842	125.3069	174.6380	190.1182	175.5578	155.6848	149.9361	109.4116	92.0332	89.8586	63.0751	64.7868	142.9150	69.7997	125.7486	42.5751	72.2443	126.0288	108.9851	120.5166	120.1348	61.4794	87.6188	96.9003	217.7673	115.2087	212.6831	182.3062	244.3022	59.9883	256.8935	228.8961	225.4009	165.4624	147.9884	312.9601	143.0578	112.4043	221.6116	69.5191	192.7647	162.1094	187.4040	113.8131	154.0471	170.8605	155.9867	113.8357	66.4484	156.9563	184.7392	222.9098	201.2901	94.3424	212.8421	174.5711	189.6100	270.6728	128.6405	136.4792	176.0167	243.6693	121.9862	123.6729	193.7133	138.4192	207.9144	153.0781	66.8728	78.0157	92.6437	87.0729	107.8266
glucose	226010.6098	260171.0952	217848.1997	274576.8735	171674.9073	320291.8654	316128.4425	788.8736	329604.9956	228059.8717	272046.4629	263774.4535	225061.4046	255061.3918	216153.0194	321865.1666	237556.1922	207343.1461	292514.1100	335710.6935	260448.9052	258746.3962	194557.6661	308704.2467	307230.9485	288175.6216	388648.7193	316814.0328	278931.2177	299829.1205	283901.3814	209181.1680	225627.4301	299179.2376	199681.9940	203108.6372	316942.0829	181504.4264	220993.9891	45214.7254	319428.2198	227059.2038	231326.9984	264604.4490	256230.8094	209591.7598	257268.7132	300149.6425	307767.9546	254962.8586	224933.6908	292867.7992	253655.4745	315428.4627	280766.6649	382991.5358	307781.6647	328035.9322	267547.9547	288166.5589	235755.6790	315359.4535	294224.6772	350227.7413	257431.8390	243933.1260	356374.1973	260080.5451	282027.2331	305038.2013	276632.6613	242373.8402	292362.0373	604705.1945	270405.1732	303895.6044	392247.9902	214944.3431	330220.6268	398891.6490	350399.2410	280133.4790	184552.0955	324104.4242	420357.8869	284937.4739	284647.3946	169237.6151	243800.0530	289490.4011	262903.3194	328729.9400	313110.3054	252842.4516	265927.6050	216114.9192	263992.7960
glutamic acid	4030.3162	2864.9652	3343.9778	5697.5982	4600.9762	2619.3580	3191.9121	12702.1340	5018.8252	4303.0346	2574.6716	1938.2614	3836.1164	6869.6849	2657.3160	3130.8484	4124.8612	4115.3086	4538.2109	6240.0512	3984.9046	1586.7585	6390.0262	3245.9775	2335.5693	6861.6945	4149.1942	2971.6298	3130.9679	3948.0340	5234.5342	2804.4586	4174.8558	2680.6002	2331.6420	1994.8058	3715.7887	5532.4958	3208.1232	11167.3664	4655.2428	2586.2153	3681.9614	2402.7988	3169.1573	2455.3317	3410.8760	4220.1769	13649.2120	3502.9466	1700.5601	2565.6451	12812.6710	5994.6025	5683.7690	3446.6465	3305.5153	3257.4369	8131.2676	4362.0239	4648.4946	5333.4696	9890.1523	7931.0675	4616.5349	7682.0681	8763.6909	15788.4005	13984.1721	2774.5847	6542.3310	2984.5656	5435.9931	2876.5635	12482.1666	3525.2768	6625.1188	64249.7731	2792.5905	61755.3469	2862.4569	2360.8685	20711.1225	12258.5126	3991.7149	6108.8152	3560.7346	6010.6943	5273.3059	3923.8012	6892.8901	4861.5493	4433.5651	14943.2613	4091.6053	2511.6490	2474.4531
glutamine	60770.5260	47040.2567	18111.9033	18834.3875	24369.3736	23610.9766	51198.7181	3461.0438	22964.9555	15534.6190	32016.8515	36961.7752	30587.6037	40118.0693	26463.2297	37383.6164	13401.0509	28463.4589	20982.7711	26404.2004	120760.0617	92406.8597	91634.0799	29425.7971	44284.6249	33824.6235	37237.9646	34259.8466	45055.7458	41540.4227	41918.6089	9858.3635	21144.6265	48155.5326	51548.4251	47650.6748	12116.5710	23573.9637	20240.9264	9246.2597	24730.1306	30136.6290	29489.1301	62520.7865	13289.3168	33163.3078	21786.8401	21912.8427	21884.5073	24140.3624	10749.0965	26969.5270	14641.1069	66003.1502	35730.8654	30001.2311	61743.4376	23721.2942	36289.5247	8381.3907	31658.1555	21378.6106	29343.9231	24144.3329	43213.1945	52122.4537	87981.0512	58934.9314	53666.3023	119660.2533	76129.4596	88112.9866	29713.5250	18077.1041	41341.5250	40451.6368	46478.2220	3141.7318	22421.5018	2776.6685	31651.7899	106075.8187	63820.0943	35873.8806	40428.8852	31004.4398	40726.5591	30798.4073	34618.0352	48647.6372	36991.1385	12699.3239	57578.4566	26275.8575	52037.1208	22863.3667	32150.1042
glutaric acid	122.8579	115.0286	60.3785	71.2794	88.9431	112.7133	152.5285	75.3954	87.1483	65.4454	153.0399	119.9472	90.8126	79.4826	105.9329	109.5842	69.6370	93.5862	86.7874	62.9590	83.3824	71.8920	53.2338	98.4285	61.0896	89.6356	92.4554	122.6124	143.1300	130.4682	108.4832	133.3061	87.4315	118.0070	76.9731	76.2812	79.5090	79.3971	65.9413	38.0935	59.8273	145.7208	142.4237	76.2644	72.0809	102.7858	104.3081	101.0771	28.7896	124.9977	85.9783	47.1481	178.7577	105.6132	80.2792	67.7884	87.5343	52.6471	28.9040	107.3659	69.7627	138.7849	103.9417	108.4026	64.2549	82.1212	82.9121	74.6108	78.5744	27.5275	114.9975	87.9640	39.1875	99.7932	122.7288	81.3798	86.1009	59.4486	24.3614	122.9683	87.6129	158.9666	32.6401	111.8682	59.2446	116.8893	18.9289	104.3490	28.3207	111.5044	36.1207	92.3747	77.8519	95.8943	59.2156	64.6314	43.3530
glyceric acid	2663.5216	3735.7427	3053.6646	2916.1185	3009.4173	3080.0122	2858.3832	5689.5719	3609.7747	3195.2751	3581.8093	3480.5910	3042.7009	2404.3500	2830.2064	2823.8315	2822.5590	2988.1331	10095.8987	930.1687	1695.7660	1892.8129	3039.2550	1396.3868	1544.0610	1350.9361	1383.7496	1817.1440	1866.2805	1975.6616	1221.5383	3263.4843	1576.0685	2081.9040	1518.0796	1082.5662	1578.1031	1786.8714	1562.6566	4716.8697	2016.0678	1818.2275	2933.9276	1962.1601	2000.2452	2427.4738	1291.3347	1341.5685	2990.4250	1983.3967	3955.0014	2687.4445	4208.4670	3875.5802	2356.4313	1999.3191	3108.5631	3696.1630	5592.3420	3666.4301	3096.9359	2409.8107	6069.8040	1973.6351	3118.1467	1837.5959	1191.4349	3184.2365	2900.0150	1311.8290	3365.6683	1419.8419	1996.0087	1542.4349	3630.1892	2232.6360	4622.6900	4605.9779	2100.2127	2133.2807	2948.7621	2032.1943	2808.9712	4889.7571	2263.3169	4468.7682	1814.0187	1794.2227	1929.2030	1661.9922	1670.3629	1813.1837	1674.8137	2038.9734	2046.7578	1934.4545	2325.4968
glycerol	20772.5894	32409.0459	24601.3541	40638.7490	15002.0915	25797.8588	16660.1747	27570.8925	33163.1423	23363.0429	19756.7785	51610.1913	26834.6525	24420.2473	23363.1943	19983.2719	18841.7800	29654.4055	33998.6806	22418.4883	17752.7016	38262.9615	46500.6998	9529.1774	18145.3725	22838.7780	53203.9897	27152.4577	26664.6642	25446.7843	13142.3412	12349.6785	15205.0342	18137.3569	35751.8444	29646.2204	12590.6058	14595.1095	18399.1692	82697.9673	37436.0987	25778.1342	19141.7410	19309.9530	38259.3447	30868.3989	26634.0392	31026.4869	21211.2741	32932.3669	27940.2296	22294.0022	38441.4179	28770.7123	34915.7951	25812.4331	21172.3674	37847.4393	51052.5214	33857.9402	19054.9423	37211.5599	48087.7523	18025.4748	16143.1472	22425.4959	19051.6008	50626.5780	30919.0190	26392.2520	96192.5320	23316.6600	9759.4008	41615.7065	11540.3845	37584.4746	24856.4126	81938.3308	27227.1168	40143.6654	50131.5708	21497.0072	35754.3825	25993.6849	29049.6214	40601.9513	16366.1289	26140.3849	49052.5063	13302.6665	22634.4748	33819.7029	19110.6419	33537.8209	30110.1658	23680.2361	37968.2926
glycerol-3-galactoside	930.0730	980.4309	1185.2387	136.2228	958.4931	1129.5828	821.6199	428.5631	1114.5810	962.4323	1899.4955	1311.9886	797.2392	1207.3414	633.5985	1182.7851	847.4008	805.8352	493.2599	736.2143	132.8302	299.8922	182.3750	348.2855	168.2177	232.3208	480.7682	544.1788	211.3403	313.5623	138.4704	300.5675	1224.0415	823.8840	531.3279	626.9688	476.0477	492.9601	253.0307	368.9839	555.3781	578.9447	346.7707	425.5741	152.5713	587.8963	691.5629	397.6255	924.9574	98.6427	121.2746	459.6945	188.9724	134.3399	1738.7535	592.4887	764.8313	1054.6140	1129.5675	1278.1107	2019.5872	1151.5706	1194.3492	519.6257	702.3416	718.8274	168.0957	164.3966	162.3181	163.2667	149.1551	117.9752	221.4948	453.4293	138.2314	309.0072	271.1016	585.4400	246.1788	484.1877	177.8411	148.2256	721.9229	635.4111	317.6886	270.6437	199.8050	237.6838	487.1153	233.5825	271.3459	459.2343	1110.8865	649.3183	185.2875	443.4434	1146.0742
glycerol-alpha-phosphate	1046.2121	923.4541	1363.0659	1002.6632	1573.7704	425.1250	1585.2791	1164.2631	610.9555	2303.1004	2253.9629	2003.0117	439.7243	929.9469	1374.1292	1546.8583	248.7035	1331.7400	1271.0506	134.0418	150.2823	97.5677	372.6365	112.4897	99.1599	119.8190	125.3285	155.6765	133.0661	80.0351	92.6076	184.8679	404.9461	261.9973	245.8861	127.4837	84.5412	325.4409	237.6956	574.3900	168.1938	325.5743	190.7239	168.5349	217.4441	69.1643	39.6371	186.2826	600.8901	203.3095	1105.0473	1014.4710	1643.7196	819.5581	1235.3556	246.5035	1121.5337	851.5465	2179.3601	1252.9825	1555.0910	274.1289	2801.5234	431.2540	1338.6434	892.6685	146.5158	237.7428	4.1355	168.0128	268.7069	166.6141	206.1605	158.8940	153.7340	112.0446	119.8432	398.0475	173.0945	221.7821	69.3057	296.4512	311.0412	210.3121	126.2168	152.8553	199.8050	141.0644	113.2826	153.7992	203.5094	101.1723	228.5652	271.4297	150.9042	192.0990	47.7994
glycine	24003.3691	20996.4864	28100.8272	25127.5645	32486.2198	28460.0968	28361.1410	39653.9909	25566.5618	33306.8930	46892.1067	34436.5156	36448.3637	19826.1505	30673.5615	36905.4307	26366.1924	25124.1704	22981.0779	22692.6647	37206.0169	31939.5491	41899.9204	27996.9613	26736.8677	25126.3144	35542.9484	25901.5352	39680.5448	35361.2724	22493.0627	34200.5607	36693.6348	34599.8800	41944.9678	27526.0208	31886.1370	20742.7149	23729.6837	35583.7962	15783.1243	20688.4099	27978.2007	38973.9234	34000.5644	27363.1151	20091.8329	28606.4844	23746.2332	21089.9676	26570.0072	35279.3882	27165.2119	27527.0118	32286.4145	25143.3523	30881.0193	29300.2190	47416.4008	31760.8792	35957.8364	39185.5171	47620.0146	37988.0578	39797.8689	27490.3496	19504.7777	27445.3870	23931.0684	33757.2888	32605.7660	27325.7471	19654.2543	14760.6754	35844.5659	25504.8879	30679.8618	19315.6413	36656.2769	25643.2855	44793.7230	41870.5073	35793.7427	35398.4409	20633.4482	41711.5006	31234.7722	28810.9457	24747.7207	33652.2186	29726.4693	26106.8540	25495.4946	33020.9667	22542.0330	37589.4575	27046.6837
glycolic acid	1129.7171	1283.5904	945.3788	1086.6145	1028.6012	1544.9067	958.8956	621.4165	1264.1092	12.5116	1056.6506	1236.6235	922.4651	877.4884	984.3762	1406.4818	938.7428	901.0778	1577.5528	903.7666	540.0467	855.5145	907.9318	884.7749	1111.1219	1221.0560	961.5365	1537.4774	1784.6517	1549.1730	1306.2081	1021.1750	1041.1255	949.4695	1040.2053	709.5197	586.7565	865.5158	706.9526	981.4674	1039.6408	887.4526	783.9494	820.0775	1077.6096	560.9991	829.2497	659.0894	1061.5234	1505.9960	1097.8070	1408.9439	943.1597	1872.3099	1217.4108	1278.2965	969.4428	1291.1083	854.4016	1480.2783	714.4058	1505.9883	1184.5433	266.2935	993.2734	1005.7185	1604.8594	915.5628	817.7939	1029.9091	931.3656	744.0717	830.6054	977.5859	1043.8409	679.3441	1293.8413	1362.1495	1352.7011	1241.7604	868.2829	517.7155	1123.2045	1394.9959	1317.9786	1239.0267	1054.7598	1054.1179	1513.4558	1215.9747	1604.2884	570.9637	492.0638	620.0625	344.7875	907.5329	1078.2657
heptadecanoic acid	2121.2190	2552.1304	2973.4356	2919.2865	2411.9286	2135.4261	2161.8366	1926.1530	2243.8396	1830.5461	2895.3803	4015.5767	2502.6047	2095.1625	2685.2983	2686.1720	2518.6885	2692.4670	3049.6425	2204.5812	2971.7111	3122.1656	2558.1793	1412.6113	3502.4686	2767.7270	3039.7290	2344.7909	2769.7884	2810.0003	1846.8601	3745.1469	2767.8983	2167.4320	2574.3210	2940.4837	2481.8892	1881.9734	3487.2238	2479.0642	2759.9584	2907.8512	2335.7482	2620.2935	2186.4542	2771.3740	2218.6340	2146.0084	2309.8099	8807.8174	4044.5998	2478.4210	2932.4775	2808.4649	3878.9032	2460.6327	2007.8188	3747.1388	3432.6366	3055.3584	2416.0868	2678.2046	3284.9505	1993.6661	2178.4191	2518.0290	2880.3422	3443.4773	3315.6321	2825.8428	3850.7072	2627.5354	1895.4842	2757.3930	3066.9285	4926.4239	4129.3549	2384.4078	3924.7565	3093.9707	2951.3774	3694.8988	3006.7320	3348.2139	2864.3495	3762.9366	3474.5030	3259.9393	5503.2696	2843.3621	3220.9108	5520.4889	3246.8229	2372.9782	4318.9168	3337.4950	2871.2993
hexitol	511.5881	310.6848	411.8973	466.4839	431.1126	428.8004	520.6305	241.2652	478.8570	323.3772	423.1104	432.0221	316.4103	71.5344	436.7232	657.5053	564.3309	576.4248	649.2575	212.2328	425.6382	689.1359	512.6217	1022.1422	1019.0448	279.8825	404.7493	373.3480	508.7823	636.9919	224.9042	485.4354	2208.7967	619.2663	385.9343	424.2489	357.2874	225.9764	525.9973	277.8584	614.0766	597.3238	865.6882	412.3926	216.2427	434.1979	273.2873	218.8611	2508.3841	140.8106	688.7314	509.9858	1040.1996	882.9259	264.4492	553.7524	165.2211	841.5185	645.1368	540.2559	299.3616	708.8353	757.0095	523.1606	1119.1059	300.7557	626.9515	472.9565	343.2460	583.7734	633.0553	375.6579	836.5688	429.2077	266.1278	534.2758	1120.4758	2277.1417	639.8084	1966.3951	251.0698	388.8237	1444.8058	337.8418	564.9706	836.2081	807.6327	301.4526	209.5728	436.4051	469.5693	240.1743	343.3468	221.8572	644.6857	508.0748	371.2791
hexuronic acid	558.6197	693.3968	714.6171	1778.8165	3600.6275	980.1153	930.4236	384.1195	1365.0177	1208.8149	1146.6741	888.4583	740.8398	941.0745	480.6954	989.8806	1163.9326	666.6982	1098.5744	2776.2897	520.6554	825.7306	599.3730	700.8975	640.1124	717.0846	2264.1307	876.1968	571.4016	1461.4633	707.3457	959.5524	697.1515	1001.4359	700.2410	4035.5893	1045.6946	940.5505	716.1537	430.9792	1105.1122	682.6558	922.6577	2066.6706	1518.5045	3014.4095	394.2847	1163.6394	5476.6633	765.7990	961.1468	998.7550	985.7210	1394.9385	1477.1377	2915.7837	613.8345	1279.4089	1641.7461	1193.5886	3032.4716	1102.2504	1674.8344	868.3995	991.4886	728.4260	647.3955	695.5243	1047.3138	519.2261	804.9822	529.8535	2856.4308	762.4976	709.2434	592.0672	124.4973	929.2082	1077.0322	5343.6321	972.8953	1643.3707	885.1235	806.5694	2438.4750	703.1342	609.9309	536.2378	604.9292	2199.3281	844.8724	842.8093	881.3233	579.4293	687.6648	918.3048	633.6201
hippuric acid	2008.9192	2171.5684	1676.5379	1808.1202	1661.6671	1520.4038	1337.1661	283.3278	2031.0143	2216.4815	2542.0381	1349.1404	2013.1725	1878.9697	2048.7017	2413.5699	312.9143	1801.3275	2356.4421	1332.2941	520.6554	172.5407	467.2744	810.1423	699.4313	691.4744	401.6675	498.7158	402.5530	498.8491	174.6315	348.3565	861.6608	744.8518	193.5017	585.1709	510.2668	134.3644	1064.2627	720.0416	279.9467	194.2943	651.4335	44.2522	472.1299	867.4352	94.9204	492.8552	1197.3511	1899.8139	1693.3198	1460.8068	1918.6660	2707.0763	2400.8210	281.7182	1981.5585	1678.8586	1629.0283	2442.0024	1574.5186	489.7616	2072.9508	577.3619	2255.1680	1768.2728	596.2853	1154.5703	342.2121	399.6237	158.2638	388.0763	193.3820	288.7221	417.2780	338.4926	838.9025	156.3758	660.3233	272.2870	308.6066	567.1240	277.4411	314.3495	107.3272	370.4492	371.2166	125.6052	583.4055	806.4844	344.4683	1546.6167	80.8462	229.1712	167.1407	1304.2981	335.7075
histidine	8076.9494	8709.9244	3447.3657	2253.2203	2911.0566	3409.5760	5973.0143	432.5313	2207.1456	1894.0667	4377.3918	4330.8361	2982.4778	6604.2128	3006.0950	4389.7085	2179.5474	3350.8832	2916.7150	3730.8296	21527.2110	18902.4535	18799.4137	7131.1994	7985.9117	8372.6942	7762.1468	11430.5110	12899.5876	4491.8343	6125.3311	3996.6678	14333.0197	20351.3422	18431.8387	20242.7331	6088.9820	11485.5346	15174.1773	3466.5071	15880.2025	17314.5147	16879.0624	17696.1610	7910.8797	13892.4125	11473.8948	8692.6289	4327.2948	1922.4039	1335.8311	3505.4649	2322.1477	8514.1098	5766.8816	2776.6853	7015.8770	2831.2458	4759.9074	1115.9197	3423.6728	3008.5356	3677.1833	3331.0248	6478.1417	8363.5677	21711.6014	21423.4116	16293.8454	19518.9138	17463.6743	19742.2184	6576.6912	4761.9770	8189.2418	8308.9912	8889.3410	7491.8221	4644.0601	3762.6109	4948.1666	21722.5679	14261.8168	7032.0323	5261.6108	3429.3525	8486.4525	4338.2121	7510.6376	9090.4919	6185.4526	7294.9632	22893.4451	18646.5701	20667.1914	11610.3174	15153.5240
hydroxycarbamate NIST	352.2567	799.8252	608.7479	717.5457	762.8182	709.3584	791.1143	598.4011	592.6085	643.8672	722.4384	644.3180	867.0216	517.4320	686.5649	559.6946	758.7719	549.9225	859.0852	876.3489	371.3427	377.9464	355.8777	515.9384	580.7936	578.0580	325.6486	812.8241	572.5198	718.1234	599.7444	827.5039	469.3693	416.8138	302.5469	448.2827	875.6057	439.7379	955.3828	287.5685	518.1272	950.4670	595.7025	421.8079	773.6684	552.3536	614.3749	547.9881	407.4832	511.2856	985.5827	703.2932	806.1121	647.1974	619.5667	788.8111	768.1138	689.4267	849.7770	887.4817	650.8246	909.5573	622.6697	990.9416	706.8037	880.9369	422.5108	455.2522	408.3800	305.6505	343.8538	380.8322	598.0359	678.2063	952.1172	730.0590	897.0788	638.4268	688.5313	615.9395	789.8236	494.0853	599.0424	628.6990	548.6569	577.2534	708.7818	638.6544	931.1831	611.3517	617.5762	688.8514	408.2234	329.1288	479.4552	346.4963	670.3033
hydroxylamine	1927.3339	3576.6377	2791.4729	3301.8192	4119.6369	1985.9585	4379.6004	2636.4567	2226.4100	2609.1538	3867.6339	4259.7169	4754.7578	2216.7709	3687.6631	2408.1360	2701.3726	2625.3830	3742.8430	3792.7732	1966.2741	1963.6779	1282.5400	2414.2025	2060.2236	2413.7579	1267.6666	3980.0827	2607.6489	2174.1048	2039.1311	6142.1415	2443.4813	2507.3789	1504.1817	1806.7151	4712.1676	1923.8532	4361.3300	1213.0161	3388.7097	5507.1946	3030.5280	1902.8434	3536.7699	1883.7658	2471.0597	2561.1763	1482.2941	2350.1067	1961.2101	2712.5902	3203.1677	4356.3313	2862.6626	2135.7764	2769.3675	3103.6739	4472.0238	5314.6104	2074.3377	2688.5275	3301.6204	4034.4637	3132.4256	3854.3654	1561.6997	1310.1148	2079.1195	590.4180	1244.4775	1393.9701	2600.0080	2827.1513	3847.2254	3080.6366	2866.9288	2685.5281	3429.8346	2330.9083	3960.8871	1450.0330	2508.4900	2288.8225	2367.2097	2515.8176	2684.7476	2600.9949	2926.0900	1922.4896	1861.5384	3226.0770	2002.1908	1146.6686	2573.9674	1673.2358	2948.0007
hypoxanthine	1176.7487	1090.0843	1687.2903	867.2324	6372.5143	1620.8656	797.2154	43107.8920	2166.7822	1186.6790	675.1761	1295.0049	1385.1315	1100.8346	1101.3021	1181.8794	987.5791	312.2301	631.6803	1655.2129	582.7075	406.7032	18757.0239	736.5914	538.2965	1520.1461	1146.4473	1001.5646	880.0256	509.8128	1172.1476	503.0419	1350.5871	744.8518	1143.9051	858.9473	1102.0554	9844.3700	167.1536	30404.5762	581.3409	561.8783	461.9481	608.2320	1234.9862	679.1547	691.5629	573.0486	2523.8862	393.0649	562.0265	1148.0574	696.3038	999.5229	958.6284	1036.1949	548.1838	889.9873	2436.0274	1159.3229	632.2800	1922.3430	2333.7857	734.0744	636.3018	7723.6620	1545.7988	1095.1345	1208.5980	995.7370	738.9441	1524.3638	1022.2836	1322.5023	741.5404	535.4552	497.9893	987.3645	900.0912	351.3380	874.8212	668.0893	4607.0584	638.7672	626.7911	727.4112	747.6912	6446.4479	644.5781	508.4985	2491.4485	1119.9335	714.6404	661.5083	852.8953	1070.9068	401.2927
indole-3-acetate	474.1548	615.9944	903.1966	498.1636	731.4265	1042.5976	1004.6541	822.2062	688.0130	949.9206	1754.3326	1201.5947	917.6855	773.3661	732.5358	1766.9324	502.8333	255.9127	521.8228	1220.5926	585.6162	776.4333	539.2386	1533.7541	795.9351	936.6003	723.2069	1281.2312	1117.0846	936.3013	697.6439	783.4877	4325.5602	1121.6082	880.9138	894.4755	795.0902	1066.1899	1098.0001	407.8244	922.2438	766.6750	548.6407	488.6570	338.7803	1138.3286	824.0343	568.0365	615.6540	961.5784	424.4612	2208.1050	1741.6107	1525.8988	1268.4117	756.2374	1276.9071	560.7338	820.8730	1385.4766	973.1461	1259.3870	828.5920	871.9343	1077.1617	829.7444	1319.7782	1029.3759	601.7143	1017.5692	504.3948	759.5947	886.8310	591.9772	879.7718	422.2312	871.4812	498.8517	702.6353	517.1257	2373.3939	904.3909	528.9621	1186.9211	526.3328	816.4269	1152.5591	674.4036	688.7583	836.2830	675.7217	1375.9434	1219.6796	646.8804	679.0690	2567.3038	666.9685
indole-3-lactate	314.8235	658.9958	516.9394	483.9078	778.5141	775.5162	613.1644	449.1976	599.0300	630.3931	796.7078	558.3382	789.5919	816.2867	508.6776	742.6369	590.5579	886.1703	474.5841	806.2816	877.4547	349.1896	678.2379	653.3057	1355.4801	562.5089	523.9141	695.7223	522.2007	631.5100	673.8305	721.8651	1474.8319	730.7775	570.8835	615.4744	387.4807	460.6778	866.4386	459.3626	765.3382	395.1527	483.0020	739.1054	699.1848	330.4515	848.0251	603.1211	619.3450	285.3862	260.6500	913.1025	1519.4405	838.1460	572.3436	475.3995	733.1001	833.1618	818.5607	909.1833	742.6641	520.7301	752.1066	470.1376	663.9671	585.5137	554.2614	1048.3447	562.4271	781.2122	554.4927	629.2011	2784.8709	641.3894	800.9670	495.3550	622.4866	1141.1556	714.1749	832.2320	422.3726	526.3083	439.6818	728.2617	554.6672	749.8899	843.3872	452.1789	475.7870	463.3200	621.1001	800.5809	674.7163	580.2419	691.4851	844.6968	903.7423
isocitric acid	585.4948	433.2386	419.3413	564.6911	547.2619	521.9114	381.3211	208.7261	544.9063	530.3002	524.3868	750.4660	433.9888	440.3338	596.6219	484.5253	650.2467	486.9796	621.7931	406.1872	493.5077	414.9194	607.2595	581.9180	567.5132	377.7499	424.2677	491.8275	377.9525	556.9568	449.8083	362.1902	362.3807	479.6066	639.3040	510.9796	551.5309	643.9019	177.8883	484.7583	492.1644	557.9399	386.4016	453.8201	933.4478	563.8809	382.8109	388.4367	592.7700	568.5135	752.9888	608.2111	835.0538	674.2344	518.5093	652.3538	470.4971	671.8777	463.6198	684.1719	427.4072	669.8379	479.5047	447.7501	489.9435	668.7015	318.0189	609.5322	536.5803	555.2966	510.0878	374.6230	684.9300	567.7555	506.4179	372.6957	610.8513	1033.8895	588.5211	970.5713	880.0518	756.1653	594.2424	587.3078	587.2947	933.3162	639.3759	519.8125	688.7583	376.8080	451.9495	276.2444	505.0392	488.4109	453.6677	517.0514	542.4677
isoheptadecanoic acid NIST	561.4992	638.5701	545.8880	620.1306	769.0966	617.4726	449.4505	487.2921	587.1044	499.5023	560.3962	1348.0789	570.6856	448.2821	432.7258	726.3351	659.2905	643.5087	798.6636	704.7348	974.4110	870.9199	544.1676	270.4080	1915.9105	762.8170	630.7515	476.6731	707.8224	638.0883	408.3554	701.7434	513.0851	629.0100	466.1146	826.5539	463.9704	477.2552	961.5168	420.5222	530.5442	833.6278	430.9864	317.2975	672.7551	708.9338	357.7769	508.7268	383.8610	1570.0008	3373.9692	895.0290	1030.8361	525.5310	887.7938	777.3662	594.1393	913.3860	855.5578	777.8314	690.5628	765.0375	799.1745	521.9823	658.6126	491.6609	657.6176	598.1509	565.5288	506.8862	888.0992	577.4576	522.2165	541.5962	768.6700	758.3650	1048.3372	833.5734	750.0760	922.2624	831.6686	947.3549	442.5618	723.7870	486.8364	878.4681	525.8025	552.6631	841.6899	538.2971	596.4323	632.5469	648.7657	427.4611	523.3893	492.8146	509.1193
isoleucine	45798.1749	34817.1217	35748.2223	36316.0508	30628.8778	36873.1612	42153.7807	32270.0075	42400.8631	52908.7507	39666.5970	27190.8570	53334.7322	53673.8342	48165.4766	43954.1415	48721.4751	44797.9793	35575.1348	41118.3326	29565.8592	41690.1545	38668.4322	50643.0893	40135.8464	33925.2349	39620.2328	42616.7804	35472.7477	53311.0679	55467.5415	33766.6871	49531.1151	35042.6771	34895.5192	29789.3783	58493.4789	39561.5765	40017.1963	36208.2306	34064.3213	39352.4826	42265.1523	30605.5553	39616.8684	36789.6291	33096.9712	52785.6256	41575.1012	32333.7335	31134.0969	50066.6193	40321.7786	48367.4437	33782.4414	29371.7669	47030.0100	39204.5654	30995.4718	52049.6014	48131.8763	46308.2797	31594.3593	44429.7673	44978.4189	41516.0164	35743.0474	39309.7661	36310.6690	31668.0446	41882.9872	33603.2696	58094.6737	38477.5491	48796.9777	47456.1930	37285.2007	40872.2383	41034.9256	33049.9307	31999.6262	36291.6398	35837.9028	43786.3153	51895.7280	46441.0219	50721.0132	55968.7332	40768.1485	44273.0122	58568.4216	48774.7294	47643.3582	41493.7991	49806.9858	38859.6445	48075.0884
isothreonic acid 1	733.3083	982.5810	804.7713	992.3673	1055.8074	937.2352	1057.5306	611.8929	964.1355	1043.2766	988.0077	903.3190	977.9086	646.1939	902.4281	1140.2193	666.5255	1001.2896	1204.0375	405.1718	521.6250	415.9464	437.7000	339.6324	473.6655	475.6173	406.8039	407.7897	442.8083	469.2470	517.7206	433.8736	438.3081	450.3755	393.4178	345.8778	459.9446	398.7306	510.6621	445.9178	545.2188	405.6551	470.6173	451.9371	422.8747	397.6946	344.2168	541.3054	1244.5955	710.0771	1462.5360	829.8074	1406.2272	1130.4832	1008.6848	591.6083	787.8090	1047.9287	1249.8081	1151.3276	859.2297	885.4706	1249.2618	692.8343	905.8154	804.1482	386.1657	784.0455	714.4065	422.4051	759.4387	443.9593	510.2899	475.7133	586.5146	422.2312	659.7194	947.3013	410.2980	781.7271	566.2146	365.1935	480.9619	1057.1541	716.9460	867.6783	495.3060	409.6664	405.5518	450.8238	624.6241	353.6632	466.1132	595.6825	470.8593	438.9551	519.1238
lactamide	533.6642	367.6616	512.8039	583.6989	722.0090	496.1833	320.3098	1984.8820	302.7257	512.9764	241.9381	386.3785	328.8373	236.0635	352.7764	338.7149	376.2206	942.4877	353.7410	441.7286	422.7295	322.4868	1441.2555	504.0405	430.2830	620.1318	411.9403	363.7043	420.4443	361.8026	403.0635	1072.7368	1382.7988	709.1249	1289.2986	1269.6118	857.4897	2271.1065	1225.2822	5401.8055	1132.2038	1029.2349	935.0423	1245.6516	1146.0864	678.1941	2085.1196	815.2994	474.6589	384.0290	364.7290	451.0506	624.8007	452.8692	384.3958	409.3718	284.4866	461.2892	526.0524	557.3888	465.3793	447.3233	469.6989	313.4250	484.5889	356.2142	487.2503	601.9446	537.6142	576.1796	385.9816	733.7230	697.7086	488.3085	524.5042	372.6957	402.5801	1020.9659	584.6746	556.6512	668.2117	582.1614	327.3613	437.4045	370.0643	544.8840	633.0662	894.6959	399.8876	646.9177	519.7859	634.3064	1148.8144	1410.7843	1048.6888	2086.1588	1048.2521
lactic acid	200094.3042	120354.3411	224696.6132	205116.7042	336494.9145	161308.5945	90040.5977	563035.0847	130906.8510	240737.0293	70230.6946	89642.9992	142079.6963	73889.4496	85806.6226	114402.3068	85719.5176	342977.7226	119954.4374	164156.5043	177152.7641	107055.3625	55176.8215	177662.3734	141306.3689	216064.7182	143699.3627	123667.7413	151128.4641	89936.4568	122385.7921	102045.8208	171824.8244	61211.0084	154634.5846	140044.9790	73089.9263	330822.4831	187650.6705	488339.0523	118700.7889	87999.5869	86207.1885	152283.9631	129798.4939	116290.1173	304683.0190	79383.9339	285957.2668	182213.4643	101664.3519	196147.3007	259042.0399	120398.9927	154240.9430	148712.8926	83499.0024	110778.7612	144527.9921	171960.1413	242164.1374	139923.8610	177908.0137	80722.2663	188347.1293	120433.4556	161759.1534	310024.2448	230379.0517	239353.7294	117073.1110	374757.5381	322585.0003	244607.6920	134242.0721	81449.3435	141270.7107	412993.6388	192451.5443	179264.7477	161611.7771	142395.3850	95193.0194	107062.3009	130108.0964	192878.1510	211405.2084	341290.7203	114715.6429	232981.7041	213360.6721	54349.7634	117721.0349	202468.6755	119058.6479	305154.5819	116952.9238
lactulose	186.2066	151.5798	253.9206	165.5266	312.8706	177.6459	202.3544	80.1572	107.3300	96.2432	204.8034	123.1316	71.6942	71.5344	106.9322	132.2256	160.0746	107.6656	153.8004	185.8307	137.6780	211.5678	83.7939	134.1224	196.5490	126.2215	211.6202	168.0755	152.0756	339.8752	171.9855	155.9430	369.2832	634.4232	287.5799	405.4398	130.8376	294.9036	188.6229	161.3371	292.3637	118.1520	185.7700	218.4363	189.8131	282.4208	117.8682	152.0333	106.3000	81.3238	162.0012	112.3698	153.2209	119.9765	165.2808	269.3931	165.2211	140.3924	131.8021	143.9159	178.3807	127.3151	152.9708	189.7046	145.4659	116.2495	159.0094	343.9684	217.1134	145.2314	171.9269	165.5792	192.5301	285.8155	227.3713	1021.3749	140.7867	528.5760	351.3176	245.9366	430.2185	324.3777	217.9209	198.0066	260.1612	212.1991	116.7282	236.7176	220.9011	557.5220	106.6002	155.7174	247.5291	221.8572	156.6348	183.1224	556.9187
lauric acid	2185.5275	4352.8121	3476.3143	4078.7644	2625.3922	3158.4214	3519.3399	2162.6564	2906.1668	2280.9644	3811.3692	7197.8920	2732.9820	3223.0212	2912.1545	4284.6526	4371.7560	2812.5555	4267.9615	3069.7599	5520.6927	5044.7624	5543.2146	1750.0805	5334.2703	3078.7075	6125.6858	3284.3604	3681.1236	4771.4091	4180.5716	3325.1069	4094.3268	3083.3399	3100.3035	5754.5288	3221.6250	2176.0045	4649.6317	5364.4589	4288.3771	4288.9165	3899.9316	5073.9352	4835.4276	7701.2496	4673.0044	2582.0600	4687.5336	9907.9475	6670.1053	3788.3538	3768.3826	6155.9794	5243.6499	3231.8364	4059.4048	8009.0496	11625.1807	4414.5646	6356.3571	5333.4696	10408.8803	3348.6991	2633.5578	2528.6941	2942.8102	6883.1609	4014.5306	4535.3971	10545.6090	2406.0732	2346.9928	4233.9450	4157.2772	7588.3676	5405.7432	4220.8540	6417.3167	5247.0141	5977.2911	5101.9678	5566.1022	3164.7502	2963.0906	5500.0916	3072.7899	3836.7573	4872.2854	3185.5652	2196.3158	7117.2519	3112.0792	3253.9057	3709.5694	3141.8054	3129.1938
leucine	78500.4618	70843.6565	66214.5644	52100.4729	57139.1651	85303.1064	72687.9437	62897.9834	66489.5730	64478.1488	72098.6818	38488.1826	65613.5549	102365.6962	86769.0127	79375.2041	71137.3509	72306.5276	59347.1863	67198.5987	51654.4472	77495.4377	59078.6610	90897.1037	90725.9771	53005.7214	82570.9155	65337.2803	74912.8789	106098.0702	95705.9840	53424.3066	60631.4688	56762.4679	49321.5519	61201.5608	82634.0282	75471.7582	70692.1907	60089.1108	64956.6659	61587.3705	61679.3560	60847.6778	63982.6181	60814.6075	52826.8549	83323.4340	67198.5625	60608.8078	54331.9449	71313.9327	63936.5221	58595.8662	62444.0129	52523.7234	89587.0155	31959.3170	57515.4513	85301.0387	93753.1770	80160.3272	46259.9471	70247.2715	60277.3284	83606.8815	39683.0738	62398.6421	56878.5471	50817.7098	74869.0418	64639.0263	94462.4130	61201.3352	73820.7376	83996.8837	65114.4230	39521.7201	67333.7432	68774.4223	53953.8464	68901.2699	65842.8224	92553.0010	92906.7562	63478.9876	86366.2169	85883.0727	65279.1085	87710.7027	85524.1676	60063.7993	75979.4486	93207.6578	76744.3428	76265.9796	84418.2011
levoglucosan	125.7374	204.2564	148.0515	148.1027	185.2110	531.7125	245.0624	122.2198	150.4455	187.6743	672.9255	143.2997	176.8456	158.9653	217.8619	162.1122	204.3891	105.1810	224.1092	278.2382	163.8562	157.1353	100.5527	413.1834	140.7716	203.0520	185.9381	234.2036	159.9030	245.5872	197.5629	326.9772	204.7739	138.5771	254.4387	163.0119	115.7410	542.6924	190.1564	165.8187	117.3970	169.3512	194.4393	203.3717	168.1888	125.8406	119.9544	239.7448	98.1798	239.4534	224.4486	135.9438	208.5507	212.0712	201.1703	368.8748	171.7861	135.3783	167.6431	161.0488	162.4854	208.7509	197.0970	227.4099	136.5416	164.2425	93.1341	231.4199	161.2843	64.5473	161.6796	200.7648	171.2325	127.8903	249.3333	224.0892	229.2147	1437.1065	173.0945	552.2595	290.2994	262.0800	177.6007	396.0133	145.1064	153.7544	329.1524	142.9967	148.4002	132.6518	194.6995	162.7555	228.5652	151.9681	113.6557	230.6983	371.2791
linoleic acid	2343.8990	4442.0399	3730.2349	3679.5999	1755.8422	2450.2881	1981.8531	3776.1171	3215.3139	2913.2824	3885.6386	5759.5874	3470.9541	2668.2323	2563.3755	3328.2812	2433.6772	2924.3620	3569.2682	1918.2192	2713.8073	4052.6532	7012.0729	445.6324	3642.3548	2234.4868	6829.3743	1832.2984	1927.7816	2791.3620	1338.8413	1814.7236	1152.7158	1398.7623	1867.6656	2682.3816	2178.9498	910.8856	1946.0365	9151.3995	3460.9540	3209.7952	2261.4402	2143.8765	2878.4309	3968.3001	2837.1813	3485.9062	3521.1867	2564.7111	6357.8684	3054.4142	4178.6741	4162.0031	5291.8175	2122.5708	2800.0046	7235.2203	4290.5068	4889.7157	3926.1411	2262.9969	4755.8238	1881.7285	2089.1762	3584.5385	1913.7920	4285.6940	2687.0371	2424.3207	6171.1510	1125.9388	797.3812	2268.1156	1246.6664	3309.4435	2985.6085	1226.4515	4273.5098	2898.5389	2974.9152	2289.9780	1951.6878	2002.4400	2292.5099	4217.9058	1147.3011	3567.1891	3832.3510	1254.4244	1527.6420	3314.9326	1482.1801	2939.4048	3891.9915	1335.7161	1537.3624
lysine	48571.1169	37622.9601	38144.3400	24817.8952	29454.8284	32313.1749	47062.1464	5592.7484	22861.2948	22165.7772	27232.1035	38146.3862	27676.8201	39791.3957	32416.4570	33093.5299	25803.6702	31815.9985	26621.7535	31716.1139	40949.5003	44559.6712	46468.1680	29844.3886	45794.1569	32920.9506	36549.6853	43005.2828	49870.7271	28781.9466	36551.7781	36381.2473	43516.7458	55546.6706	34806.7863	54317.4432	36406.0739	37266.0401	38462.2074	16253.9670	62002.5508	49269.3713	65098.7625	53434.9682	41351.6156	39960.6188	33787.4911	41462.4866	30069.6054	25325.5812	19230.1762	37327.9753	26515.7256	56462.4806	43523.6168	29436.9142	40242.8165	30295.5005	32163.1926	14614.3219	27361.1239	30237.9050	28257.4380	35207.2943	43019.5374	43936.9931	44755.4745	43992.5413	43722.5076	41398.5501	37205.6646	65031.2421	38894.4837	34465.4745	28533.8041	46318.0558	40889.8052	36288.2305	36074.1667	21778.5671	27598.0593	41251.8266	33379.3330	31480.8180	31072.5253	28021.0650	25938.8894	28415.7723	35125.5413	41030.7335	26887.0286	46866.5317	78434.7773	51814.6289	58377.9630	47827.2548	49061.0901
lyxitol	621.9683	757.8989	796.5003	852.1846	880.0139	818.3962	987.3675	1181.7231	1311.8114	1487.9203	1156.8018	864.0443	1066.8094	1198.5983	658.5826	1142.9363	803.0863	964.0208	1297.4164	752.4618	1369.9928	1006.4876	848.7832	1332.5706	1148.3068	830.5010	1135.1472	727.4087	1218.8411	884.7719	1111.2912	1270.1808	1658.8983	1059.8981	780.4212	905.9699	687.4008	900.4157	961.5168	480.2767	1018.1933	605.2006	691.0644	987.6708	916.6289	891.4506	539.2731	1359.1108	1285.1962	1169.4059	1049.8402	996.3975	2645.6140	2381.7878	915.1831	1015.0660	988.0438	1165.7580	1355.0186	1292.9592	1185.0835	1161.8935	1477.7374	1073.4219	1250.2930	708.1623	579.2486	856.1271	1102.1091	954.9204	926.8112	935.5226	1688.4718	817.7230	1240.2070	1096.8576	1243.8096	3718.1253	1559.1323	1495.3826	1097.1226	732.5352	1509.1260	1763.0422	1003.7244	1614.8708	1554.2722	987.4505	755.5951	1186.1761	1424.5659	987.0898	1097.9112	808.6004	1075.4313	1071.8045	1058.2567
maleimide	234.1979	514.9412	275.4253	505.2916	497.0352	534.1628	307.0906	403.9604	334.8330	512.9764	448.9921	488.2805	464.5783	471.3321	305.8062	370.4128	508.2596	296.4944	409.7683	332.0581	383.9470	443.6762	429.8135	328.8161	321.3843	466.4708	294.8301	340.2840	532.2645	379.3446	258.4193	404.9487	444.0602	501.2593	262.9913	308.2597	266.7075	319.3335	351.1760	280.8461	238.1805	299.3183	366.5861	308.8237	162.1820	268.0116	315.0106	326.6210	482.7791	484.9307	451.6123	447.1216	349.0031	515.3922	453.3415	398.8074	471.5912	428.6981	711.0379	639.6264	685.2644	372.7694	605.9998	439.5020	466.7403	417.0052	400.9309	595.6217	297.7555	467.9679	556.7699	375.6579	603.1473	452.4605	293.2573	555.5053	524.7504	701.7525	535.9517	402.9408	423.6802	564.9758	796.8032	326.6550	261.8785	578.1525	515.2865	476.3338	914.1907	249.9236	244.9161	316.7133	318.3943	190.1633	371.5300	400.3558	284.5732
malic acid	232.2783	210.7066	258.8833	260.5657	235.4377	362.6426	242.0118	803.9526	187.1395	172.2754	225.0587	254.7551	224.6418	235.2686	281.8214	239.0929	397.9257	313.8865	265.8550	222.3875	208.4561	210.5408	574.7278	216.3264	296.5943	170.1247	247.5751	213.5385	220.2860	258.7437	228.4321	270.3850	258.8434	116.9244	333.5499	248.6976	191.2242	229.4664	203.9581	674.4788	216.7329	157.5360	177.1007	196.7809	175.3969	243.0356	313.9675	259.7932	199.3125	283.1272	355.6786	237.3123	444.3406	349.7908	182.2811	472.7584	269.1681	274.0994	248.5742	220.4427	203.1067	496.6435	242.2038	233.3013	257.0195	217.5679	118.1213	360.4080	294.6539	355.0102	232.2721	228.7063	287.0913	145.3299	288.0897	253.5746	237.3594	399.3398	293.6195	394.1574	268.0693	223.4125	1680.9667	187.9385	274.7577	329.0884	175.6180	366.1876	228.8309	159.5666	355.0402	102.9318	278.4702	300.6856	284.6168	285.4555	354.6049
maltose 1	187.1664	132.2292	169.5561	191.6623	196.7213	401.8473	149.4779	177.7743	147.6935	133.7781	221.6828	92.3487	171.1101	180.4256	130.9170	84.2259	240.5641	152.3882	185.6591	244.7278	207.4865	207.4597	169.5595	305.0202	152.2812	248.7844	126.3558	201.1395	723.4772	228.0453	215.2024	147.1398	277.2500	400.5743	450.0785	234.0684	161.0309	190.2041	268.3659	100.0888	248.3398	263.8727	263.7934	174.1841	264.2967	208.4534	316.0536	136.9970	266.4881	73.7938	231.6889	222.3821	251.1120	248.4021	276.7272	515.0161	194.7639	160.4484	631.2629	217.0161	167.7838	1191.7150	289.2718	123.7204	242.7407	113.0500	213.5269	567.8007	477.6495	479.3586	199.2530	206.9740	209.5681	262.5627	202.8255	232.3451	392.1084	566.0545	274.3868	263.5035	188.3023	290.0066	5153.3005	417.2682	647.3979	171.7374	193.4953	314.0131	261.6828	187.4427	194.6995	196.1863	462.1208	299.8729	297.9881	218.1311	463.5431
mannitol	1148.9137	993.3313	1073.5798	787.2411	712.5915	938.4604	1379.8741	187.2979	766.9051	487.9532	1015.0148	1253.6072	765.6938	1114.3467	886.4382	463.6952	795.8513	800.0379	922.8025	1059.1332	1168.3236	2707.2463	1154.3846	1128.1421	1401.5186	967.6983	999.5459	1221.9915	1189.7678	922.0485	991.3423	983.4469	11123.3620	1445.3156	993.1662	1525.6241	956.1211	545.3099	944.6481	1432.6138	1758.6974	1316.7381	1685.5531	1536.5861	1075.2069	980.7878	898.0930	1168.6515	3167.5916	771.8229	1398.2785	1120.5543	3173.3748	1587.5769	1229.6888	890.9339	1102.9326	967.7045	10784.6529	805.2440	354.1121	955.4366	11424.7635	1059.2824	1193.1775	1190.2246	196.4902	1184.9204	1144.4979	1207.4142	1221.7057	487.4239	1087.8801	1010.5274	1206.6181	1431.8120	1121.6394	4366.8909	9808.6858	741.1037	1174.2742	1052.6165	2207.0488	1057.1541	583.0016	1497.0823	856.0065	783.5835	958.3709	1306.3317	808.7517	10532.4770	926.2378	1434.3515	1635.1140	162.4762	1322.8208
mannose	17656.0291	23429.2880	14561.1498	15195.9713	9720.9619	18319.5793	15843.6391	123.0135	21255.9313	15117.8858	18425.5563	17198.0897	11334.3714	17657.0692	16194.7371	18933.6180	13227.4107	14808.1542	17977.0715	18180.9401	14935.1510	10301.0925	7851.9838	11914.1759	11071.3775	11862.0790	16768.3328	20729.7697	13401.6607	18340.1037	16487.6804	11735.9674	11725.0290	14425.0071	10377.4641	11853.8904	21418.1201	12881.5278	9526.2243	3376.8754	16452.5129	12219.5392	12746.2990	12698.4902	18375.8262	12724.3048	20938.8150	16648.4810	17595.5986	23464.9232	20389.5255	12085.6422	14286.1452	16044.7500	20699.7615	15130.9102	16206.9822	18093.0649	14313.2508	26536.5019	13119.8108	22222.7899	13681.0832	17098.1609	17444.3086	21270.4660	17487.6295	13017.6848	18486.6909	12893.3232	12139.6333	12029.3310	18432.6254	13653.2614	15864.3145	20163.3093	15654.0830	17461.1020	20325.1356	13346.4540	19333.6796	15123.3067	13107.8922	12023.5895	18595.0891	16541.6356	14884.4174	10372.0951	16921.0246	15526.9870	13175.2519	19413.6461	12444.3246	14725.4674	17533.5413	12820.3613	18635.0995
methionine	2224.8804	1888.8345	1933.7670	1972.8548	1525.6364	2005.5608	1706.2850	947.6006	1638.3882	1909.4656	1968.1384	1061.4794	1986.4067	2110.2642	2104.6662	1944.4407	2098.1535	2310.6684	1249.0791	2456.4172	2650.7857	3408.7065	3197.9705	2669.4676	3306.8049	1928.9941	3018.1561	1819.8994	2727.2966	2176.2976	2238.4579	1807.1780	1467.9295	1922.7569	1344.8903	2411.7400	1481.4846	2162.0446	1545.7878	2178.0510	1643.5581	1944.2563	935.0423	2008.2954	2196.0650	2362.1520	2686.9776	3440.7975	2304.6425	2169.3872	1115.0027	2061.1599	1737.3546	2444.3108	2039.0923	1899.8373	3940.1393	2232.0713	1927.3174	1243.8450	3516.3954	3313.6330	1594.4267	2382.5016	2273.0165	2573.4875	2035.3207	1549.1222	2171.1342	2934.0545	1662.3396	3104.6105	3307.0875	1849.5654	1661.3606	2319.9128	1850.0068	1802.8449	2292.5399	1431.7025	1981.0974	2221.2357	3042.2521	2135.5631	2556.9643	2327.8956	2444.9817	3018.3908	2130.8460	3038.4948	3652.5974	1431.3682	2022.1528	3595.2245	2251.1470	3406.6147	4237.4731
methionine sulfoxide	2902.5187	3408.9324	2150.4680	1684.5693	2099.0581	1870.7950	1846.6112	626.1783	2190.6333	2236.6926	3011.2855	1302.4353	2238.7702	2440.1171	2393.4832	3380.8091	1922.7044	2039.8481	2606.9171	1445.0110	1348.6624	1408.0556	1387.0359	2167.5904	1063.3126	1870.4566	2555.8789	2348.9239	1870.7533	2306.7658	2167.8998	2399.5098	1966.0591	2064.5818	3961.9740	1344.8481	2709.3454	1654.2520	1969.0393	1416.9282	1908.8301	2260.6410	4707.4118	2148.5842	1606.2029	1187.3200	1756.5490	2518.5735	1776.0954	1882.4950	2444.4986	2071.3753	2256.6032	3440.4540	2345.0978	1647.1713	1947.6390	2130.9554	1907.6627	2693.2842	1615.1399	1858.1120	2199.4459	1866.4108	3156.5212	2602.2833	866.6014	3351.1623	1032.8396	869.4901	2647.2188	1599.9093	1877.5942	1370.9456	3202.5762	1931.8847	2235.1340	1278.1459	2288.6934	1184.6680	2007.2505	2874.2876	1026.2441	2230.6510	1894.9698	2514.0193	1829.7927	1724.6567	1682.2469	1745.6205	2051.8329	2769.4819	2129.9478	847.6083	972.2816	1527.8151	1692.9883
myo-inositol	5250.2571	6853.3409	6860.8201	8744.3956	9395.5346	10089.0614	8976.8080	6713.3615	8643.2776	7247.1149	11203.4224	9389.8470	6433.3575	8371.1120	6540.8549	2202.5523	8014.5845	9031.4833	7128.6493	5486.5739	10098.0004	7639.0355	7141.2141	8438.8924	12443.6794	7081.2102	8347.6979	3273.3391	9339.2299	7959.6576	5944.5258	7213.6207	11590.4305	7676.9533	5900.1982	7126.5455	7333.9524	5745.3848	7554.1180	7237.0151	10233.8581	5299.7722	4989.7822	6565.3275	5296.7454	7495.6780	6340.8915	6731.2323	11694.4736	7210.7087	10242.2771	5426.7519	10701.6277	12321.2527	8574.7655	8280.7553	6903.1765	9860.8917	12755.9044	8524.1645	6736.0784	10952.5378	13643.8211	7959.3465	9548.9897	8047.8809	7121.3507	7108.2579	8499.4735	8935.0550	7499.8841	6672.8429	9950.2271	11706.8093	7394.7342	9237.1922	11879.6036	10469.4240	11143.4364	9916.5163	9319.6574	2590.7256	12815.0911	10759.4793	11696.0938	18366.9072	10924.0729	2629.0145	5969.9940	8780.9711	9102.4208	7074.1437	6832.0021	6487.4948	8339.8454	10321.2796	9261.9690
myristic acid	8515.5907	10918.0439	9192.4237	12620.4098	7659.5738	11012.8201	9626.5792	8626.0228	12066.8301	7571.4545	11796.4521	19686.1975	10143.2922	9820.8754	21858.1480	13251.5402	13729.3396	11597.2362	13800.2916	10031.8089	14373.7739	15445.4767	20407.2713	3712.1608	22823.5939	7918.1138	22190.3300	12244.7128	17010.1011	15605.7530	29284.2866	11679.3751	7674.4180	10473.3953	12750.7998	16288.6498	11361.7386	7734.6752	14272.4678	21584.8141	22616.9845	16981.0636	12317.7896	17575.6445	14217.9591	20324.6898	11310.1311	12845.1426	11701.8556	29323.2475	17513.3254	8665.0440	15602.9936	16627.7346	15501.4457	10234.2952	11058.8691	20351.0419	20820.1147	14188.2850	14812.6611	12039.8774	24660.6624	9090.5045	19656.6400	9345.8230	12984.2554	23426.5214	15285.8188	14795.5701	36804.8813	9811.6042	8870.8660	15755.7009	12964.0387	19100.6548	18009.0602	14058.3130	20736.7158	24629.8949	15349.2547	15103.9730	15560.7020	13255.2579	12352.9366	23528.9189	27861.2233	14096.7738	20496.2240	10101.7214	9267.1665	17296.0657	13739.8598	13334.9997	15171.6039	9946.9559	11032.7704
N-acetyl-5-hydroxytryptamine	62058.6146	64280.5748	45267.3517	38202.5783	56806.4132	96776.5807	58912.5905	41615.0639	71568.9434	51810.6155	57649.9129	45297.5731	48216.7239	54692.0068	54603.3967	57783.4894	87241.5832	43606.2045	46502.6544	80990.6859	56889.1187	64935.9102	58022.8575	92513.0618	60368.8884	57263.4111	62958.0374	79878.5655	59724.3302	76847.9729	58550.9336	67436.5386	66021.1627	79477.1987	54736.3923	68516.1969	66537.9803	48866.7441	68532.9950	45323.0304	57748.0382	69910.5204	53153.7513	51034.0525	76291.6345	58681.0818	63091.8185	65231.4720	81044.8724	15794.1327	26090.3388	64366.6529	47943.6665	42375.3760	69835.3681	141196.2980	80007.4766	65861.5640	47692.7228	60620.5957	64300.9371	111131.1542	50482.3341	83959.0279	43345.2740	55908.5625	156616.3342	68973.2432	74395.4647	68436.2751	60871.2317	53849.4698	77367.2754	58348.9933	75861.9116	52208.0632	70471.2981	62620.1047	84245.7125	83334.0904	55009.1240	48089.5376	31743.4865	65573.7575	65595.8362	68338.8854	51721.0896	49261.4128	54951.1322	45630.2898	51883.4459	61052.6487	65692.0205	62952.1858	58836.4062	73398.8578	66792.4473
n-acetylglutamate	300.4260	287.0340	559.1217	422.9243	747.1224	366.3181	357.9334	711.8909	484.3611	651.5666	497.3797	541.3545	548.6994	244.0117	581.6314	602.2604	716.2662	539.9841	556.9772	320.8879	139.6171	146.8650	343.0622	483.4895	540.0672	429.8849	381.1218	482.1838	474.1180	541.6076	419.8211	565.9221	518.8371	389.7480	220.2285	310.3496	639.0915	417.9255	630.2766	331.6374	401.8590	383.3375	575.8870	425.5741	401.2504	357.3487	353.6046	581.4020	423.7235	388.5470	613.6135	896.6006	538.8268	460.4733	547.7876	427.8596	445.3309	762.9656	458.9952	370.0696	558.9850	513.8483	506.9610	550.2613	472.9873	335.9505	375.9437	251.6533	281.2136	152.8252	257.3211	161.4397	465.9909	345.8852	332.0137	385.6693	403.7436	210.6550	509.0259	131.7518	563.5993	225.5607	356.1614	406.0814	494.5639	708.5290	358.5973	476.3338	423.6770	353.7381	298.6567	575.3625	409.2215	192.6013	527.2097	413.8207	463.5431
N-acetylglycine NIST	38.3931	151.5798	133.9907	136.2228	131.8451	88.2104	324.3772	191.2661	143.1067	118.3792	384.8504	252.6321	114.7107	136.7101	207.8683	224.6024	225.1897	136.6524	257.0664	113.7324	297.6559	300.9193	210.9635	131.9591	162.0202	69.5133	233.1931	92.3038	400.3166	469.2470	102.3093	293.0219	39.1141	141.8250	184.9491	204.8098	233.4948	224.2314	317.4386	95.6072	136.5869	160.1616	139.9467	181.7164	581.4527	345.8214	154.3760	193.8007	570.6242	79.8178	897.7944	88.7957	243.4510	148.7033	242.7266	196.3224	200.2348	482.1809	274.0097	269.5569	139.5255	270.6879	362.8154	294.5724	364.1110	199.4373	113.5782	126.4590	217.1134	241.1032	552.2155	105.5568	121.8221	52.3188	148.5665	221.7304	474.7187	139.5751	282.0799	408.4305	630.2897	386.6755	151.6806	384.8265	376.9333	492.7334	225.0435	235.7514	312.6600	176.8690	206.1524	261.2885	192.6335	138.1528	286.5270	129.2629	246.7783
N-acetylornithine	2853.5675	1775.9559	1811.3558	2764.0559	1869.8987	7624.0716	1713.4030	667.4473	1997.9897	2038.4315	2983.1532	4424.2463	1160.4897	2107.8797	1600.9854	1875.6110	3686.2386	1291.9866	4354.7489	4050.7021	1651.1661	1036.2714	1152.4129	2137.3047	1285.5370	6585.4706	1955.9459	3260.9400	2654.6135	1944.9632	1425.2750	1495.2920	1704.9149	7438.7739	4927.3444	2078.4016	1603.2642	1814.7912	999.8548	1400.4958	4452.0556	1440.1412	1072.5121	1638.2719	3276.0773	1647.4545	6536.9908	1157.7920	8969.7986	996.9693	2424.5878	5282.1643	2225.1078	4096.1005	3222.5024	2156.9052	2362.3329	4203.4140	1671.8062	1457.4345	1355.5166	20368.1189	1717.9801	2208.1148	1781.2882	1655.2228	7295.1253	2689.7820	1792.7365	2734.7172	1296.8526	7339.2993	1755.7721	2273.9288	2063.1360	864.5125	1542.8359	2704.9135	1251.4088	3581.4522	9207.1990	1525.2199	965.7638	4200.6493	7731.8547	2859.2923	8394.9629	1436.7308	8574.3613	2052.2576	6041.8507	2194.9992	1807.5611	1178.3625	1361.9583	2204.6497	1944.2131
nicotinamide	104.6212	199.9563	70.3038	379.3647	100.4534	129.8653	142.3599	296.0260	163.2884	133.7781	121.5317	179.3900	139.5647	127.1722	98.9373	53.4336	104.0033	124.2295	117.5475	147.2429	191.0039	182.8110	219.8358	192.5305	147.8545	150.0024	137.6559	221.8045	234.8226	108.5408	157.8739	153.4278	117.3423	97.4370	122.9431	158.8321	167.0696	132.6194	167.1536	320.4334	81.2748	136.5312	157.2853	97.9197	104.5173	64.3612	115.7820	106.0892	178.6430	223.6404	58.8273	194.0932	131.0890	177.4301	110.5020	111.8069	138.9608	147.9134	191.9224	82.2377	123.6302	191.5461	150.0291	173.2086	176.7009	164.2425	1149.4110	356.6143	367.0251	204.0834	348.4082	998.6497	287.0913	217.0260	304.8842	1822.1989	623.6501	257.1800	366.7038	256.9159	188.3023	298.5994	1349.7654	265.1275	384.6608	258.0556	402.7647	152.6587	518.8344	186.4815	1054.5487	1452.4824	713.6423	323.4402	704.8564	106.8214	3245.9133
nicotinic acid	190.0459	2757.4619	3713.6928	4088.2683	3927.1012	2419.6595	2924.4789	4603.8787	3076.7940	1907.5407	2154.9371	3042.2000	5206.9091	914.0504	3559.7441	1847.5357	5134.1454	3525.6327	3670.3371	5133.1910	404.3078	608.0007	755.1311	1897.1824	2180.6320	1656.4288	1380.6677	1928.7351	1307.1791	2154.3701	3866.5877	3908.6355	686.7977	708.0422	426.5590	867.3069	3633.2604	862.8983	1720.6091	566.9207	934.6608	3211.1080	1041.5505	901.9911	2079.5342	864.5534	810.4742	3010.5934	2118.6176	2456.2794	403.6455	3481.1050	5271.6497	2618.3613	935.9613	4506.6114	1960.7691	6290.9146	3463.8529	7231.2053	1184.2005	2557.7714	2965.2806	6949.5523	1447.5198	3831.9687	1676.4137	1034.4343	1206.5303	520.1753	1155.6676	937.5924	3690.4438	1810.8108	3754.2099	4532.4987	2654.0035	1699.4559	3865.7762	2200.2545	5025.3183	659.4965	885.1235	3637.9525	2721.8189	2852.0992	2010.6688	3569.1215	2159.1667	2721.2840	2417.4451	2355.9951	670.7239	834.6057	606.4821	1103.2225	1461.7726
N-methylalanine	12136.0604	6577.0572	6813.6752	6170.4181	7332.0538	13464.3334	10849.8574	8199.8406	8407.5184	5943.9816	10375.2064	6199.0399	8004.8938	15645.3635	18185.4755	9905.1459	11102.1259	10084.9493	6455.2232	8158.2704	8021.1961	9400.3888	7890.4304	14213.7254	18773.0899	8017.8105	13331.0454	13083.7125	12692.7201	16994.8558	14690.2110	5803.8458	15392.5518	7727.8370	9947.6979	12519.5223	13040.4860	7934.4767	8170.5929	5796.9320	9386.1163	15007.9257	10675.5828	5824.3390	12800.3679	18880.8857	6859.3030	15500.7132	12741.9713	11075.0944	10323.7302	9609.5786	8736.9954	8052.7916	8509.5976	10005.3991	16900.6918	16191.9184	8544.0164	16413.2713	9497.4467	18916.0387	7235.7162	10817.8771	15704.9646	20119.7023	9085.1171	8750.9597	6147.4115	12521.2270	14111.6690	8386.5879	16923.9051	9788.4544	11757.4207	16002.3269	10511.2967	2587.3086	10011.2704	8145.5530	12978.4761	13037.4075	6572.1862	11616.3894	13978.3004	12676.1961	10731.6292	11387.5652	11320.3320	6736.4034	9128.8506	9052.7221	10385.2420	19635.5819	9733.3217	13080.6824	16093.9495
octadecanol	177.5681	223.6070	155.4954	224.9260	119.2884	161.7190	170.8319	149.2034	149.5282	128.9659	210.4299	161.3449	267.6583	153.4015	102.9348	132.2256	90.4376	132.5114	142.8147	213.2483	133.7997	202.3245	138.0135	143.8570	242.5876	198.4788	141.7650	187.3628	181.1489	162.2630	156.1100	301.8251	165.6598	175.3866	146.4626	128.5286	197.2629	106.4445	315.9051	91.8725	137.7157	227.1143	257.6011	91.3290	222.2495	134.4861	188.7977	151.1979	203.0034	603.1514	183.7220	178.3772	179.6089	193.4833	142.6137	111.8069	147.7142	167.1338	191.9224	227.2958	149.2393	286.7457	110.8058	179.1000	117.8006	179.1736	237.3784	354.0851	185.0633	205.9818	124.1062	252.5083	154.1944	166.6450	195.0742	616.8350	215.2524	227.4557	243.6144	109.7931	209.2248	244.8945	198.7208	149.9033	159.7029	176.2331	215.5790	128.5038	285.4722	278.7610	237.8681	395.8916	168.6791	273.0550	253.0988	126.5699	271.2339
oleic acid	6101.6242	9920.4125	6683.8200	12256.8849	3999.3021	9640.6587	5071.0627	6595.1099	11862.2609	5334.7620	7251.3915	19736.0870	10040.0526	8335.3448	6341.9810	8110.1382	8086.9346	9219.4839	13697.0256	7167.1736	9970.9876	16350.2885	18844.7610	1317.4277	11777.0063	7714.1471	18329.8023	6289.0542	8083.4881	9096.5950	4190.2733	4568.8780	5236.6888	5132.7648	8656.2611	10387.8283	7077.3094	3716.8321	6604.8693	17936.8027	13867.5212	11076.0907	6042.4789	7407.0603	14950.7817	14080.6931	12072.6235	11399.9910	11819.9666	7698.6514	15529.4895	8449.7341	12135.0942	6023.3293	17513.1486	6651.1914	5866.9888	20814.8381	10149.9215	13440.1505	13218.7149	8618.4280	11214.9189	5873.7738	5690.1270	12322.4511	10351.5136	15820.0153	13617.1470	11606.1741	34884.0821	4936.3308	3520.9151	8122.0047	4172.7798	9241.9099	12020.3903	6393.3144	17992.8481	20463.2452	13179.8550	7185.7189	7461.1497	6861.9927	10500.0390	18649.2398	3675.3595	8880.2912	19093.7852	3766.1571	5554.6615	12576.1576	4545.3524	12272.0355	14138.1965	5385.9521	4783.2757
ornithine 4tms	27491.3827	15941.6771	19278.9458	17870.5319	17633.7621	12062.7686	14003.1290	23555.0976	10318.3598	13482.7134	10848.9549	14489.1942	20415.6338	18327.1079	15413.2323	15178.7735	17740.2494	27467.1384	11686.6345	20418.0162	31024.0821	24372.4055	42600.8319	20832.2313	15679.6559	24433.9253	23762.0723	16937.0498	29246.5945	18558.2817	23153.6635	18174.9036	28445.1597	29698.7988	29560.8591	29476.9388	16359.7360	37214.5629	27463.8041	24550.1304	23380.0651	29640.3907	25683.3220	23333.1345	27603.3838	25528.3407	15781.8208	21459.2488	22359.9044	19016.2111	13305.8194	29036.9733	22041.6757	23415.7030	24324.6045	18447.2620	17409.4851	17468.8203	25214.6758	8002.1836	26194.5848	18251.9358	22207.2457	14589.5823	23080.8899	25808.4641	20001.1142	33163.8609	28614.5151	28898.2060	15680.6443	27145.6797	29360.8371	11595.3897	26022.3849	23281.6873	21347.2172	32889.3186	19623.7825	12653.6593	20821.7910	26783.7199	50801.4825	28348.5096	20153.4807	28013.8718	30889.8458	35810.0568	16967.4705	19473.8580	18378.3972	17947.9673	35962.5809	39961.1153	36516.9092	33973.6883	24047.5487
oxalic acid	16892.0063	42502.5388	61514.9647	84682.2763	40461.8034	57421.2776	38656.8117	58400.4518	67900.4583	35530.1115	34715.3054	37074.2920	56749.2868	25671.3041	48471.2828	33733.8278	122948.1761	61373.5050	52978.7505	101968.2250	6970.1896	15077.8006	16035.2000	24270.7392	32288.0502	32361.1856	25789.9280	24125.7212	22957.8219	39179.9347	49372.1976	21445.9335	7549.0228	8425.0529	7118.9382	11586.3837	43431.0483	15082.8347	22036.6780	10141.0831	13942.0232	33271.5946	12389.6207	9276.0084	28403.4818	9991.3555	12666.1368	36818.7883	48584.9940	27019.0737	170265.9781	84414.0458	50167.0718	23587.2188	21576.2217	147471.5716	40420.0735	94043.6581	47018.6820	81636.8929	30972.0080	72876.9870	45009.7047	127112.7075	24411.5014	53041.7849	40940.3841	13539.9603	17479.6982	11131.5616	19522.2427	12842.7389	50137.8996	27599.1203	54054.9386	54259.0690	36711.5822	38354.7172	43908.2935	35110.7479	33210.5147	10887.0623	87534.1089	56592.9819	45874.2403	47880.5587	32538.7625	51471.0990	34164.9047	42793.6565	44698.9472	37181.2627	7783.1924	12467.8875	8889.0222	21353.5048	21763.1817
oxoproline	107087.0078	120672.5511	109611.0090	97080.1360	142591.5473	91079.6607	136490.5965	225804.3399	107951.0691	132456.6638	115757.8203	113367.0644	129414.6810	92126.7421	115573.7586	120738.2674	123323.4924	132344.1516	108650.1068	79546.6903	67043.3537	55531.4132	90890.7784	81465.2731	95158.0695	80097.6159	86669.7728	84460.6891	89073.7993	97023.4027	89699.7198	193991.8181	163401.4862	187092.0389	164470.0300	175456.1776	191085.3402	194594.4807	173694.1078	169786.3955	170772.0047	206792.2026	241118.3160	185890.1922	165173.4009	165923.1675	174621.2056	207452.7712	115421.8413	104793.2235	128850.6876	141660.5424	107824.0912	140323.5474	121445.4638	87767.5547	135626.7933	115959.0720	122558.6551	104774.2371	146868.2325	101736.2189	118839.7016	116022.6455	128453.5454	123915.6092	57405.8102	70529.9529	66629.0075	61817.3292	53814.2587	65322.0406	82427.5792	62778.6492	105709.5600	98874.0470	78642.7434	39088.7788	91842.6359	35099.7686	107144.0223	64757.3980	99697.3573	89869.2839	65326.2301	107770.1453	93292.0876	82795.1160	82014.3496	88444.1324	96873.1208	162344.6030	186265.6283	151118.0776	174471.0567	173143.9979	215987.7393
palmitic acid	30265.2845	40111.6635	31458.8658	41516.2773	27941.7486	32337.6778	30701.9443	24583.6490	33979.5844	30272.3441	37617.4375	51048.6687	33720.1613	30135.0494	39220.1454	34210.2022	30299.3258	33674.4715	45588.6405	28358.9764	37346.6035	43024.2641	41108.3142	19048.6202	39801.1818	33913.3444	47831.3021	28745.0418	31253.7685	31139.1455	19170.6548	36157.3937	34244.4014	29444.3799	35658.8353	39166.7418	28205.5738	21770.5149	38870.1236	41084.9435	37824.4119	39251.3971	31570.9925	33529.9647	33654.5760	35784.8259	32656.7909	34455.5895	31790.3362	83878.7045	44744.9129	32019.0937	38949.6005	37518.0159	43395.1700	30008.2740	30854.7590	51014.2367	49570.3253	43878.3737	37340.7282	35939.5560	46502.1509	26122.6812	31798.1358	40510.2980	40413.3814	54070.0554	46208.9733	38672.3759	66746.3497	34720.9294	27659.5868	37993.1161	36750.1754	53980.7267	47211.2436	34962.2672	51101.3298	55553.1325	36405.1159	39333.4867	36230.5444	32786.3194	35630.9280	39692.9122	28918.0864	38362.7419	62677.0068	27183.0412	33510.3347	52038.6360	38867.0552	35351.6864	54014.1570	25507.8692	33221.7002
palmitoleic acid	4484.3146	8125.1059	7065.1145	1596.6581	626.7875	6489.5882	417.9280	3343.5858	9925.7337	5531.0982	3903.6433	16843.5556	4111.4221	4949.3842	6286.0164	1743.3854	4108.5824	6336.5318	16786.2168	5911.0396	1768.4832	9230.9292	1440.2697	577.5915	1134.1411	6147.3539	21289.4032	8086.9109	6861.2924	6737.2033	365.1385	5271.8790	5276.9533	6789.1939	8619.9127	8630.2257	863.5284	2531.1103	748.3576	1325.0557	14417.2553	11733.8034	3984.1473	6434.4541	12729.4884	11371.7591	9296.9841	11980.5577	8613.2507	6737.0730	19842.8846	8229.7094	843.5661	729.1532	10415.5208	5029.5508	440.9542	13197.7171	13189.4641	11656.0497	5515.6719	7074.5893	13436.9182	3697.4729	4448.7583	4352.4254	8223.0589	15376.1443	7327.0610	8661.6782	40698.8549	3974.9364	3619.7359	9169.3490	2377.0634	8106.1315	8192.3888	11456.7885	14451.4638	2990.7651	14618.2756	5349.0105	9315.8771	5517.3375	6529.7896	11216.8780	1505.8984	3642.5522	11640.9218	3010.6187	418.4717	6711.6829	2528.1901	9761.7171	6616.8632	3079.8670	2662.3159
parabanic acid NIST	1012.6181	2760.6870	4592.9034	6481.6714	3397.6279	3436.5291	2818.7259	4452.2944	3978.5496	2504.2487	2754.7186	3072.9829	4671.5926	2128.5452	4150.3698	2656.2854	7086.6942	4465.6358	4253.6801	6509.1502	465.3903	1115.3526	728.5142	1619.2030	2095.6378	2068.9354	1708.3709	1877.7614	1915.4814	2644.4482	3712.2417	3982.8342	521.1380	699.3812	461.8383	716.8343	3308.1792	892.5632	1547.3214	726.0170	945.9489	2205.5034	966.0040	708.9763	1814.0362	869.3565	876.1883	2348.9979	2577.0362	1877.9770	28857.9347	6182.6939	5461.4734	3452.2827	1484.6934	8286.0375	2530.8365	5910.6853	3651.1507	6513.9100	1839.4404	4308.0670	3404.5815	7830.9129	2185.5585	4268.1711	1291.3837	846.0104	1002.8572	671.1021	951.8602	858.9422	2754.2024	1889.2889	3640.5243	3638.5008	2379.4113	2582.1391	2881.0610	2549.3967	3586.8977	1071.9503	3197.7727	3995.9306	3054.1041	3133.5327	2299.8602	3259.9393	2668.9385	3140.3867	3336.3209	2817.8687	716.6366	728.9594	542.4911	956.9042	1810.8194
p-cresol	64546.4878	64395.6034	56850.1033	56138.8456	58798.7395	77457.2838	61512.6923	46922.8972	54157.6286	62074.9555	69787.3289	65475.2356	57566.6005	50830.7400	64238.2909	63892.1306	53652.1357	52983.8740	74196.6165	67226.0164	50750.8143	67658.5618	61856.6761	62017.5308	60765.5280	65167.8051	67091.8223	85123.3474	76854.0790	80345.3982	62766.7842	78594.0078	61046.7686	67710.0566	70933.8743	68545.4555	63759.1903	52820.8950	96150.1511	48699.9058	68431.1657	77333.0896	77885.9309	62993.4373	67955.4775	69165.2327	71504.2696	50817.5462	46657.5688	47834.1970	65977.9307	50622.1817	51460.9371	54959.3942	58784.2248	54280.0605	64694.4388	52039.6023	71228.6555	69674.7364	57995.7981	68225.9722	64088.8931	68021.4823	62196.9431	74104.2816	69456.4531	71437.9282	59457.0275	65688.2688	75863.0298	62933.5602	55760.4594	66244.2833	89424.0919	80990.5504	91204.1735	94350.1747	81422.3497	63451.6509	88035.2594	166113.6279	61921.2068	80055.0905	63888.0450	74387.4576	76229.7961	70992.0872	80768.2408	70541.9096	63956.5754	58642.9882	64029.1840	53353.8141	60011.1668	59107.2338	71083.2779
pelargonic acid	7484.7358	5713.8050	5625.9552	5658.7906	4918.0324	6256.8108	7170.8711	3877.7024	4759.2150	5072.9804	6308.3955	6582.2339	6066.2833	5855.4863	5432.5573	5036.3460	4355.4772	5068.5629	5904.8374	4569.6063	3723.1226	4424.4374	6700.5566	5190.7517	6004.4848	9473.9312	5593.5534	38854.3692	6995.4768	24233.1010	18612.3633	8388.2236	7175.1380	5260.5156	4979.7288	4455.6584	6122.1947	5083.1605	8736.4617	4725.0860	5304.3128	9014.9953	6586.1658	7187.6825	5374.8330	6198.8479	4053.4141	2386.5886	4241.6643	10237.0076	6951.5711	7700.8643	5238.4519	35010.3372	8156.3690	3944.9356	5665.6599	4790.8891	5790.0452	7263.1866	5826.5135	7565.4979	5299.0663	6946.0174	5500.9320	5800.7453	5199.6082	7220.8063	2597.0901	4836.3014	4084.1178	3890.0770	7994.2578	4679.6234	7782.2989	4827.3529	8631.0382	6395.8992	6425.0097	7412.1348	4534.9476	4272.7638	35950.2233	3152.4447	13281.1026	5471.3188	3455.5741	3421.2938	16672.9357	16624.7285	23517.2299	6294.6770	6167.2667	6586.6398	3584.4526	4816.8365	11468.5231
phenylalanine	14478.9997	14578.5342	14112.0328	13946.9982	12599.5804	19239.6625	15639.2509	13718.7809	16098.5861	16061.0695	18238.7575	13502.0183	12375.3709	17621.3020	14684.6940	16368.8038	14900.5072	14889.3175	14711.0098	15645.3164	10626.4123	13826.8803	15702.9817	14951.3984	16750.9367	14488.0354	14514.4749	16956.3371	14756.9225	12642.2607	15462.8230	12998.6025	17091.7147	16535.0596	15391.4031	13861.2355	16843.8353	16696.0794	14798.4650	14221.5676	18044.1454	14418.4787	18479.1613	12937.6403	14496.6720	14170.9909	15683.7712	17020.2108	17436.1486	11334.1257	11584.4435	15913.2861	13398.3153	19893.2932	14771.3770	12059.3011	21495.1502	17020.0662	14340.9986	14040.9425	17543.1218	17617.6543	14932.3061	13424.2538	19876.1775	15012.1881	11407.7905	13302.2175	15555.6597	14450.0522	15199.0212	15149.4646	16653.8519	12872.3553	16937.8687	16879.8130	13520.1757	9894.3229	14012.9578	11624.8975	13114.4723	14156.6181	20153.3603	14392.9571	16125.7039	18318.3531	15198.8473	14562.4794	12845.1160	14162.0194	18820.6557	17298.7050	24406.5663	14912.3801	17905.0713	16862.5184	16939.8879
phenylethylamine	89.2640	107.5034	148.0515	76.8233	267.8758	110.2630	276.5849	205.5516	443.9977	144.3648	218.3069	215.4803	214.1266	432.3856	331.7897	136.7539	136.5609	398.3625	196.6448	238.6350	164.8257	184.8651	575.7136	299.6120	218.6829	211.2838	455.0862	221.8045	177.7942	164.4557	188.7431	326.9772	194.4201	474.1934	269.4057	288.4057	293.8814	354.2333	288.3017	501.9377	154.6480	338.7023	505.2944	303.1745	210.2360	531.2200	158.5484	258.9578	98.1798	66.2638	118.5595	270.3161	217.9141	168.1361	155.8361	133.8162	561.3139	415.3274	194.2347	126.7831	286.9986	350.9767	204.9417	236.8362	288.2545	338.0835	152.1947	144.1632	402.1768	330.3303	161.6796	307.3564	79.2270	153.0808	289.3816	301.9307	168.7113	171.8841	238.4857	215.1946	407.9884	272.8210	94.0804	242.7539	280.7681	304.8114	384.8874	311.1145	266.2142	216.2801	264.2979	391.4928	460.1246	320.1895	226.3563	257.6280	246.7783
phosphate	50510.9285	66799.3791	69797.5750	56998.9501	51728.2831	74961.6653	61364.2312	89127.6322	63904.4790	76475.8293	94954.5188	87338.5274	63005.7987	63206.9824	55569.7843	70209.0725	71615.7661	52256.7174	75171.0519	60996.1198	42520.1926	45846.5375	35739.5881	47928.1931	53518.0032	47737.3449	41721.0256	60129.6954	72655.2275	51352.9483	60396.0297	61979.7916	5536.9471	55134.1873	51599.7404	26982.6479	42345.0959	41452.2749	51006.3984	65317.6283	44370.4238	48882.0954	53013.8046	47863.9022	4299.6262	46610.9557	45743.2895	50775.7788	65707.4101	39217.6410	72435.3530	75347.4568	68647.2131	87293.0718	84954.3070	53366.2370	76740.2576	75540.2799	73749.0825	113619.3570	110060.8802	91055.5159	92899.3794	82768.9554	77666.3064	53644.3628	50312.8540	42643.2242	44503.0821	43344.4614	55877.3815	30268.9179	47503.8155	42511.9077	38967.0454	47746.3296	39178.2580	52321.2726	58700.8175	71091.0575	66653.7920	50626.5582	68667.1537	63141.7438	55565.4612	52736.8600	3578.6119	47356.0778	50081.1125	54565.0601	38812.1512	71694.2159	41866.3490	45701.7721	39307.6820	47162.9874	3289.2662
phosphoethanolamine	126.6972	211.7817	228.2805	236.0139	105.6854	129.8653	117.9553	358.7232	113.7515	122.2289	230.6852	164.5293	194.0522	148.6325	79.9493	136.7539	163.6921	156.5291	134.0261	151.3047	89.1998	58.5406	82.8081	124.3877	293.0529	156.4049	108.8919	118.4794	166.6122	109.6372	104.0733	240.2025	123.0944	120.1723	100.4926	58.5171	131.8441	90.7396	180.9553	218.1039	129.8140	246.8063	286.0858	116.7504	160.9807	72.0461	126.2128	118.6194	75.2958	132.5276	161.0962	221.5963	291.9709	253.4716	73.6680	118.8499	109.4179	173.8191	209.2648	202.1676	42.3875	176.6353	178.4660	180.2783	152.6053	274.0929	115.8497	169.4550	160.2504	119.6024	94.5029	125.2193	90.3017	145.3299	127.8963	106.1475	176.8560	195.1467	143.6043	146.0249	197.4559	206.2269	954.2438	130.8857	80.7101	146.5612	132.5022	150.7263	165.3926	63.4422	181.4846	106.4509	109.7911	97.5197	74.4970	98.7425	76.7014
pipecolinic acid	363.7747	532.1418	249.7851	100.5831	240.6697	895.5803	275.5681	103.9662	98.1565	159.7638	248.6899	100.8405	112.7988	1110.3725	345.7809	256.3003	113.0471	155.7010	166.9833	143.1810	117.3171	294.7571	205.0487	188.2040	328.4671	193.9055	694.4430	216.2939	411.4986	272.9965	203.7367	355.9021	372.7344	141.8250	244.8171	364.6869	290.8621	190.2041	165.6201	281.5930	467.3304	266.4983	487.9559	146.8795	191.0144	449.5678	181.4962	161.2221	110.7291	249.9953	89.5984	106.8691	134.4939	152.0829	196.4480	185.7580	403.7521	103.6229	1056.7295	236.4333	197.8083	464.5280	900.1745	116.6507	183.8404	280.4920	132.8864	270.6222	113.7261	116.7547	160.5410	200.7648	92.0055	204.4308	183.4473	222.9098	296.6992	248.1335	151.2974	207.5090	317.7602	296.4512	176.6407	394.8946	206.0683	375.8441	304.9655	150.7263	225.4324	345.0869	245.7971	227.8576	281.4645	273.0550	125.1168	293.5344	310.1403
piperidone	63.3486	110.7285	1440.8136	110.0870	87.8967	93.1109	71.1799	42.8563	133.0158	89.5062	166.5434	119.9472	81.2534	102.5326	161.8974	76.0750	130.2302	73.7095	91.1817	90.3767	89.1998	78.0541	137.0277	58.4081	71.7138	300.9194	67.8006	140.5221	98.4018	129.3718	140.2344	98.0932	77.0778	141.8250	136.8410	90.9105	81.5219	205.9090	340.4414	73.1992	233.6652	73.5168	164.7161	407.6849	154.9740	117.1950	136.6437	68.4985	75.2958	116.7147	2414.6324	50.2914	109.8083	65.9026	86.8905	1605.7939	98.4761	94.4306	87.8681	76.5267	59.1659	135.3440	101.0000	90.7283	64.2549	1425.9232	114.7139	106.2255	116.8277	83.5318	102.4730	107.6265	1328.9687	254.8118	112.3938	206.3979	112.8621	134.4056	171.8123	58.1904	88.9205	182.5967	84.4803	421.7430	75.5584	80.9234	65.1995	118.8419	168.7911	173.0241	293.3707	60.7034	124.7626	184.4747	73.5419	56.5525	76.7014
proline	55655.6046	41995.1228	11493.4244	7502.5505	37021.2735	18889.2713	46249.6782	16168.7332	9049.6639	31406.0893	49348.6225	7271.1341	26382.5012	39784.2423	31108.2860	50573.5720	2817.1328	13801.0672	15714.0082	11961.1982	83789.6487	60714.8244	64154.6012	91181.5729	45323.1475	51561.4911	49437.9720	53336.4147	59311.7134	45780.0915	42553.6324	45374.3788	52569.3609	66059.0407	61143.3298	60951.8182	39454.5907	72654.4693	51277.8314	56725.6802	79062.3675	45567.2762	84589.7510	87108.0464	48184.8857	62180.6018	41621.0320	78829.2630	16968.1335	35962.4307	706.8321	8415.9446	10665.0249	15523.4435	53640.6878	3142.0387	62637.3820	8831.3477	36505.7265	8695.4930	44119.1941	37159.9456	26091.3318	6567.7864	33688.3003	22701.7218	21156.2041	48968.7011	51905.6159	64154.3211	30942.2879	46667.4708	65467.8942	21247.2340	40898.4094	35032.2167	37740.1395	64718.9005	35221.5162	37334.0590	33878.7264	40600.9229	60245.0401	73995.1924	24748.8040	21670.3789	86507.1320	35834.2116	38858.2035	51310.2852	39991.8010	24372.8487	68324.0131	65362.5465	53054.2916	67016.5045	63092.9954
pseudo uridine	1040.4531	1341.6423	1717.0660	1395.4918	1524.5900	1656.3948	1607.6499	1153.9458	1565.9175	1395.5268	1330.0970	1264.2220	1404.2499	1259.0051	1329.1577	1516.0660	1333.9553	1405.4495	1568.7642	1069.2879	1611.4140	1002.3795	1002.5697	1181.1421	1250.1228	1035.3823	1222.4662	1183.4168	1329.5431	1437.3431	1149.2162	1263.8928	1245.8994	1262.3505	1018.8239	1097.1954	1417.0722	1132.4995	1297.3577	961.3003	1421.1810	1097.5005	967.2425	1145.8488	1681.8879	1145.0529	938.7732	1259.7044	1655.7697	891.5496	2094.2502	1942.5037	1962.0786	2037.9114	2086.3153	1119.8300	1525.2858	1589.4420	1666.0254	1918.8793	1563.9217	2336.4038	1790.5431	1582.4430	1553.7188	1396.0610	1315.2351	1093.8700	1505.3197	1233.9925	1341.2575	970.7082	1370.7119	1308.9381	1285.4229	1116.9077	1468.3702	1473.2926	1507.8450	1836.8392	1548.2636	831.3522	1510.0860	1679.1410	1610.7673	1746.1465	1244.0487	1054.1179	1291.4218	1370.7351	1440.4237	1130.4906	1180.7536	953.2546	1314.2038	1219.0205	1166.0832
pyrophosphate	1992.6021	4645.2213	2083.4727	3963.1334	2301.0113	1310.9042	2194.3760	3529.2965	1119.1678	1573.5767	6266.7597	1102.8771	1963.4645	1137.3966	1940.7701	6555.1290	1591.7026	1300.2686	2070.8127	2266.5247	1593.9618	2342.6513	3223.6016	1595.4071	2084.1282	1438.7424	2495.2693	2120.2310	2532.7294	1794.7603	1318.5558	2417.1163	2218.0000	1369.5312	1325.6470	1228.8589	1803.5464	1587.0698	4051.5590	2204.1936	1257.5025	1609.4924	6248.0644	1136.4334	1359.9265	968.2998	1264.2146	1077.5986	1081.4546	2463.0564	1656.2134	2393.5544	6444.6407	2314.1954	2360.2092	2128.7334	1407.1144	1102.2471	1863.7286	2889.7409	1729.0563	949.7017	1460.0869	1442.2265	1442.1652	2321.7912	3240.3849	2892.1163	5182.8075	3902.2640	3353.1439	1116.6249	1468.6808	5053.6057	4449.2426	3217.4490	3999.0399	1621.9142	4256.8414	1658.9743	3772.5848	2023.6016	50801.4825	1569.5102	2558.6815	2585.0520	1504.8468	2279.2522	2043.6184	2641.5007	1389.3261	1156.8833	837.4068	2096.6725	1378.1948	1807.8846	1347.2763
pyruvic acid	367.6140	443.9890	430.9207	1294.1167	440.5301	697.1070	338.6132	53815.6203	334.8330	131.8532	301.5787	392.7474	341.2643	290.9065	392.7511	371.3184	843.7833	5187.8232	295.5165	724.0287	751.4115	876.0550	702.8832	604.6323	571.0547	771.9635	340.0305	573.1099	604.9477	493.3672	43.2169	470.3442	452.1131	608.4400	611.5081	323.9339	243.5593	325.4409	866.4386	62651.8313	549.7341	639.3334	770.3263	488.6570	695.5808	530.2594	29.2063	456.9352	2790.3743	620.4703	139.3753	422.7617	1047.8606	448.6447	597.8441	3317.2322	366.5500	2222.0433	507.5539	499.1371	1180.6682	2671.3227	523.6309	623.3152	437.2902	342.3496	8232.1451	881.4189	2045.0017	1337.4580	912.0096	799.9546	4502.3074	1817.5928	617.5197	3178.5282	854.0283	705.6296	3520.8694	1183.5700	823.8227	268.5246	1002.2440	1124.2750	4931.0429	1631.9546	617.2921	329.4722	802.0409	708.4374	816.6806	350.1442	581.8929	6175.4319	705.8115	2714.5199	2137.6340
quinic acid	95.9828	247.2578	381.2945	108.5031	894.6633	101.6870	529.7822	135.7116	757.7316	109.7173	362.3445	887.3968	195.9641	271.8306	660.5814	744.4482	344.5674	823.2274	421.8526	762.6165	1521.2446	95.5136	711.7555	275.8161	316.9575	2037.8373	321.5394	256.2462	200.1583	323.4296	127.0047	394.8879	883.5187	613.8531	112.2524	1900.7605	177.1340	104.6995	703.8855	628.1690	2210.2244	143.0952	790.1417	120.5166	921.4343	839.5774	124.1267	243.9215	1220.9733	768.8109	675.1558	384.2574	231.5338	595.6582	1681.1414	211.2887	85.3460	255.7146	2937.8005	922.8896	374.4228	766.1844	3067.2612	248.6191	442.6448	587.6468	289.6243	572.8591	139.5729	1669.6868	157.1252	128.3239	1481.4593	152.1120	454.7426	423.4106	1612.6475	239.0870	560.3132	1070.4831	835.5916	105.2617	398.4016	278.5517	692.9047	387.5330	360.7005	298.5540	875.6746	117.2719	112.7671	883.2782	385.2670	232.4218	227.3114	450.6247	625.8388
ribitol	180.4476	244.0327	143.9159	951.9757	226.0202	262.1808	1063.6318	446.8167	156.8670	268.5186	243.0634	144.3612	239.9365	228.9100	191.8784	205.5836	153.7440	209.5337	1412.7667	175.6760	1478.5838	160.2164	965.1089	207.6733	155.8227	34.7567	114.0284	101.9474	175.5578	199.5396	152.5820	59.1074	1870.5747	188.3782	141.1173	136.8882	136.8763	212.0165	240.7626	597.5449	190.7701	208.7351	298.4705	208.0794	293.1290	178.6744	142.9021	222.2025	138.0423	501.4967	206.3479	93.5105	233.2362	216.2957	997.3513	262.3501	175.0687	143.7350	1526.1301	233.0068	1348.4520	292.4806	1646.3976	248.6191	264.1590	182.3731	805.2692	983.8507	1243.7497	1062.1828	1067.9962	1012.1030	697.7086	250.9363	235.1226	258.2923	190.8183	1173.4646	309.0057	229.4677	258.9157	180.4485	1609.9264	345.6726	253.2923	260.7531	208.2178	144.9291	132.5407	290.2959	1576.0967	1093.5407	215.5898	157.6568	188.1527	119.3886	282.3500
ribonic acid	382.0114	389.1623	287.0048	235.2219	366.2365	335.6895	448.4337	149.2034	196.3130	138.5902	527.7627	473.4198	297.2919	254.3445	371.7644	397.5824	196.2497	335.4196	478.9784	178.7224	236.5734	222.8651	151.8149	142.7754	157.5934	124.3922	116.0829	183.2298	147.6028	208.3106	191.3890	110.6692	195.5705	90.9412	144.3245	150.4725	167.0696	189.3316	167.1536	80.6686	187.3837	186.4176	165.9545	167.5933	172.9942	121.0375	112.6528	74.3460	363.1916	292.9162	504.1043	240.4556	268.9878	517.0820	342.8395	493.8873	352.3257	471.3172	497.1485	518.5543	347.0476	108.9634	474.6018	157.8908	428.3659	387.1430	188.5397	89.7859	182.9956	184.1497	241.3808	200.7648	63.8927	147.2677	284.2141	186.3479	244.3405	210.6550	253.8719	236.0552	164.7645	274.9692	390.7216	220.3803	163.1374	179.8297	190.3405	194.2050	152.9315	113.4269	223.7722	73.8998	120.7702	60.1371	167.1407	114.0027	407.9624
ribose	214.0416	215.0068	200.1589	225.7180	246.9480	238.9031	75.2474	159.5207	221.0815	203.0732	265.5693	283.4150	220.8181	164.5291	256.8372	236.3759	252.3210	220.3003	290.0236	178.7224	158.0388	178.7029	188.2899	165.4897	197.4344	152.7463	157.1742	84.0377	138.6571	225.8525	118.1849	237.6873	142.6515	167.8082	133.6338	152.5624	160.0245	160.5392	249.9637	220.3447	188.5125	237.6167	164.7161	194.8979	116.5308	113.3526	205.4870	162.8928	228.8402	728.1491	331.2427	257.7432	276.6488	333.7376	278.6161	170.7917	210.0824	314.2115	282.1028	266.1303	158.9531	215.6327	244.1650	174.3869	217.7527	171.7080	229.4279	184.6301	142.6745	77.8365	153.7095	171.7884	138.0083	218.9637	165.3609	198.1420	183.8372	257.1800	228.2282	191.0401	164.7645	264.2282	398.4016	200.2440	172.5822	162.7459	138.8119	152.6587	177.8537	137.4580	171.7937	154.8376	151.7114	125.1502	190.0629	55.6548	197.8673
serine	30903.5699	28192.7631	36963.2368	21028.2083	25936.8657	22401.7594	25807.8146	36079.4572	29720.3254	25941.3990	30568.5988	41359.4845	32468.8589	26789.6249	28480.9510	33231.1894	27118.6337	32429.6921	18926.2398	23796.4785	24007.3535	27503.8144	30303.8268	26358.2889	33973.7682	26138.8305	25736.5093	30682.0429	29016.2447	33593.9215	26208.8323	26141.8296	34506.6960	30333.2219	35299.6277	29608.6022	34897.4154	25672.3161	24919.6950	25961.8302	20587.3709	33157.3810	31834.7860	28100.1291	36835.7467	32241.1175	27096.1242	34306.8976	43294.3557	30646.2650	26525.6604	32056.8122	23107.4121	25560.0725	34569.1778	7661.8556	32501.4987	32579.3833	28597.5976	25964.2646	38892.2869	34138.7932	33566.3101	35052.9383	43211.4096	25761.5377	30565.0190	24049.9640	26506.4472	25311.0847	26991.3849	18778.7543	17177.7722	26453.9206	35836.8146	33818.5968	27903.6880	13036.0547	32709.7234	24293.9279	40520.3063	24175.8088	21649.0463	35709.4344	27738.5118	50486.2912	26737.0576	29276.6514	27253.5322	31505.7590	33029.3125	33931.4323	20113.7335	33786.4960	26163.7341	32128.9997	38653.0469
shikimic acid	249.5552	636.4200	253.9206	188.4944	243.8088	475.3559	305.0569	100.7917	346.7585	255.0445	267.8199	210.1729	170.1542	244.0117	366.7676	207.3949	250.5123	213.6747	863.4795	562.5693	571.0727	390.2707	303.6298	684.6730	189.4662	107.0139	741.6980	308.5976	156.5484	326.7187	605.0363	120.7301	132.2977	247.9230	169.9822	187.0457	166.0631	179.7341	268.3659	134.4476	220.1194	126.0288	232.8317	77.2059	172.9942	237.2719	203.4009	339.1512	255.4152	2039.1185	1578.3804	247.5278	283.4586	239.1082	278.6161	469.2369	619.3054	387.7503	268.2289	336.9461	317.9062	954.2896	195.1359	255.6889	330.1987	590.8463	740.5296	169.4550	326.7040	178.4543	659.2429	129.3588	166.1211	2316.5589	299.7167	206.3979	1269.4072	169.2994	270.5402	704.8720	411.9113	889.3535	108.4804	298.6880	2416.1509	266.1480	304.9655	295.6554	412.3487	197.0552	128.6250	230.4969	344.3449	309.6249	192.9282	183.1224	485.7754
sorbitol	640.2050	694.4719	597.1684	856.1445	942.7973	875.9780	701.6309	430.9440	341.2544	1226.1387	815.8378	2023.1798	134.7851	586.5819	564.6422	743.5425	677.3780	795.0687	701.9890	948.4472	2149.5215	960.2713	676.2663	698.7342	744.5844	994.2231	645.1334	694.3446	899.0351	942.8796	879.3312	514.3603	17673.8246	791.4050	593.3339	1082.5662	960.1469	555.7798	3712.6512	444.4240	750.6635	716.7886	631.6180	1056.4029	773.6684	917.3872	820.9050	695.8447	7026.1331	993.9573	261.5550	854.1673	5932.2020	894.7546	363.6177	1060.8452	597.4218	531.4853	14959.5438	977.7147	1033.1950	650.3392	16022.7136	919.0659	837.9908	556.7180	2144.3557	524.8047	1196.1916	856.2010	1861.5926	271.1360	988.2075	753.7778	874.6043	1435.3502	1065.7901	8578.6985	14651.4840	1432.8005	993.8178	1037.5791	33018.3716	824.4683	828.5663	1121.2382	670.9240	714.9837	1405.8373	1144.8425	577.0505	16492.8456	966.1619	630.6271	806.0959	605.0220	376.8372
squalene	359.9354	247.2578	238.2057	382.5327	546.2155	210.7248	285.7366	185.7107	470.6009	163.6135	315.0822	232.4640	239.9365	295.6754	247.8429	265.3568	275.8348	304.7763	274.6436	287.3775	320.9254	312.2166	250.3960	240.1223	422.3148	533.2402	203.4019	440.8537	622.8390	199.5396	277.8228	411.2367	613.1712	699.3812	524.9134	396.0353	564.6147	137.8543	423.2514	203.9122	200.9295	426.6599	265.0319	184.5410	267.9007	165.2258	523.6268	306.5726	332.9256	178.4605	546.6409	253.8142	443.4893	348.1009	524.1761	445.4670	468.3087	259.8930	438.1843	212.4474	1121.5023	627.3995	257.8931	348.7737	279.3303	565.2501	483.8430	1021.7884	337.0427	510.6831	291.4787	1418.8070	435.3224	258.6873	330.7219	4326.1008	1006.4503	400.6322	441.0703	462.2291	234.0702	597.1988	1026.2441	233.8044	540.9293	344.3739	1975.9658	212.5627	1255.1714	357.5831	1041.3338	2758.9248	920.2492	818.3524	1625.5631	191.2013	3270.3688
stearic acid	133097.3765	164553.2833	130666.5721	173122.5597	142865.7014	153661.2451	144475.9696	114525.5511	140317.0337	151163.4595	167721.6250	227076.9867	182718.8236	128871.5681	215797.2449	152409.9193	126131.5814	160267.6263	180612.2229	149171.2422	183481.1029	206253.9594	159992.1788	125211.8771	199098.8712	211584.7688	181156.1385	168323.4703	189364.2910	167251.4840	101657.5657	240309.4004	228915.3159	190318.2864	240261.7592	202830.6810	165227.7986	130725.1715	225833.7772	127839.4935	185612.5665	197292.7843	176531.0403	184279.2249	158421.8225	173833.8311	160423.8253	133481.8908	145467.0863	526566.9726	177765.0952	119243.1692	152150.0424	170987.6922	180163.5763	126835.7111	132831.1654	186241.3239	217227.2821	181266.7060	144226.0790	201871.2499	194129.7854	147081.1820	170768.9564	206606.3590	249385.8407	245477.0650	287978.2086	195546.0462	199656.0917	213356.0803	171610.7493	218176.0553	241110.4505	336393.2544	280015.4057	194257.5058	269196.4971	232537.4766	187439.2716	271871.5134	253290.2895	234990.2504	174648.9030	190293.9981	193802.3920	224784.1214	399039.1540	195485.4676	253350.7111	330331.1018	274103.5161	166419.7236	343075.9508	170528.2205	218543.3402
succinic acid	413.6857	532.1418	631.0797	556.7711	571.3289	15.9269	272.5175	584.1156	746.7234	412.8834	743.8190	574.2604	210.3029	347.3392	582.6308	428.3747	475.7020	530.8740	409.7683	261.9908	520.6554	484.7573	425.8703	306.1018	830.4640	429.8849	566.0327	690.2116	386.8982	616.1608	466.5659	861.4592	376.1857	599.7789	624.3370	617.5643	646.1366	472.8927	841.9023	646.8423	643.4259	337.3895	484.2405	603.5243	734.0239	676.2729	577.8671	533.7872	177.1666	1209.3148	1124.9581	668.7179	970.3989	858.4237	639.4004	447.2277	344.6664	659.3427	403.4996	645.3374	475.9762	325.7431	885.4657	666.9119	642.5488	723.0935	420.2392	5.0584	523.1400	618.8947	496.4247	168.6838	276.0166	500.9038	474.1208	351.4662	372.3284	1682.6552	484.6645	1069.3852	711.3643	633.7181	530.8821	572.7650	170.0064	738.2009	544.7314	267.6358	71.3680	569.0569	529.4769	462.7533	184.6487	264.1157	498.5570	521.5397	613.6110
sucrose	90.2238	82.7776	78.5748	55.4395	73.2473	96.7864	88.4665	85.7126	739.3846	35.6100	90.0235	30.7829	18.1625	121.6084	112.9284	99.6220	105.8121	1597.5911	112.0546	99.5159	70.7781	605.9466	105.4818	87.6122	146.0838	51.2203	76.0189	108.8358	232.5862	423.1994	190.5071	251.5209	696.0010	940.8084	391.2797	191.2255	118.7603	632.5594	142.6173	274.8706	231.4076	135.2184	149.8545	120.5166	85.2957	232.4688	88.6619	67.6632	126.9694	52.7099	247.9795	88.7957	97.8911	35.4860	120.8911	292.2827	241.8136	91.0879	241.6373	61.6783	67.1135	613.6357	215.7281	130.7901	149.9281	98.1189	124.9360	193.4822	1802.0414	41.7659	101.3344	226.6366	217.2353	338.1343	401.7754	733.5972	173.3654	824.5269	184.6341	307.4208	219.6860	1593.9622	47734.2702	241.6352	139.9547	191.5186	108.3153	137.1996	365.9029	176.8690	360.3262	192.6673	1844.4908	841.1070	178.6018	1043.0794	11009.4265
taurine	1309.2049	969.6805	481.3740	373.8207	745.0296	307.5112	520.6305	1039.6623	257.7755	357.0624	801.2090	447.9443	468.4020	500.7407	336.7866	460.9783	171.8315	441.4288	292.2208	343.2282	1084.9412	1366.9745	2707.0367	1028.6320	919.8849	802.1469	537.2688	1308.7846	1162.9309	487.8854	399.5356	592.3318	1318.3755	1713.8086	1112.9020	1262.2972	663.2461	1213.6416	1531.9862	2063.0236	1943.8235	1184.1453	2756.8268	848.3235	969.4882	1284.3421	1020.1336	611.4746	462.8478	320.7771	277.8456	330.0370	237.4924	756.1902	1221.1886	242.1016	447.5193	175.4904	767.6897	252.4240	633.1631	203.0159	462.8348	228.5882	665.7520	620.7085	1266.3965	1824.8027	3171.9237	1699.1128	919.9797	1686.8384	371.4297	606.5102	664.0275	605.0408	1123.9664	740.5234	629.5509	468.8167	919.2815	1632.6297	379.2015	699.1760	212.9373	296.7190	575.2279	371.9848	820.1662	867.0428	478.3793	643.9837	1352.4270	811.8511	1065.8804	1375.2131	1067.1496
threitol	157.4117	292.4092	290.3132	567.0670	260.5511	254.8300	239.9781	465.0703	215.5774	272.3683	424.2357	553.0308	652.8950	224.9359	215.8632	225.5080	204.3891	310.5737	286.7279	292.4548	574.9510	250.5949	275.0412	292.0406	226.6512	388.7257	149.9832	209.4055	257.1866	378.2482	203.7367	325.7196	331.3195	258.7494	221.2975	345.8778	207.3273	191.0766	271.4330	327.1558	277.6891	250.7447	134.9929	485.8324	368.8140	175.7925	130.3852	190.4593	865.9019	231.9234	418.1260	219.2389	529.4633	381.0523	282.3940	403.2092	245.0961	379.3936	506.3977	286.6897	208.4052	299.3625	536.3785	192.0612	1061.9904	265.5609	271.4518	212.4510	208.8424	59.8012	260.7368	401.5296	205.3086	204.4308	171.8203	272.4453	381.6366	356.6919	255.1540	260.2097	347.8362	487.6407	269.7611	779.7211	248.1406	501.7249	362.8037	202.9008	353.4418	860.3141	451.0685	263.9278	170.6753	175.5354	270.2905	265.7070	327.9262
threonic acid	3936.2531	6131.9932	5259.5485	4309.2344	2550.0521	4352.9369	4204.7011	840.4598	6766.3782	3295.3680	6826.0306	6062.1090	5620.8235	4672.7846	4496.1507	3665.1847	4414.2617	2709.8591	4952.3734	1128.1850	3642.6488	4687.3566	1755.7292	2460.7127	3500.6979	3302.7965	3007.8833	6180.2184	4806.0357	4536.7856	1846.8601	7468.9145	4426.7967	8206.3610	4048.5687	3321.8898	4136.4820	2738.7643	3266.3969	619.9528	6876.7553	7524.9677	7301.9995	4226.5532	4062.9605	5757.9257	4645.8843	3391.5119	3204.5013	1704.0344	4692.6046	5050.3526	1607.1169	7330.3976	2637.8808	2627.0225	5254.2485	5311.5108	2730.8480	4381.4411	4765.0602	3336.5727	2898.6011	4628.3217	6665.5518	2298.3280	1718.4376	1320.2315	1462.9309	2761.2955	1426.6517	2969.0425	1582.8358	1933.8568	1154.9428	997.7866	1196.1050	1495.2627	2243.8170	630.2126	6573.5818	6019.2479	1045.4442	1453.1674	2732.1223	1697.5924	4078.1243	2674.4256	6203.3561	2930.8353	2888.7764	6829.5706	4005.3797	884.1782	3852.8329	3772.8595	2670.0972
threonine	22049.1601	29945.0683	28011.5001	11771.3932	17766.6536	19427.1096	24127.9679	18491.7040	23308.0446	23057.9519	20525.3540	23503.2775	32987.9247	24910.6552	21274.5179	36022.4173	19948.7368	26834.3963	16358.8714	19355.8367	19973.9708	26427.4889	28251.3685	21685.6388	24747.4726	25170.2175	26967.1938	24189.0939	24932.5680	20428.6916	23667.8562	30642.7969	24874.2717	25590.2051	26719.2706	21045.2532	30386.5365	19758.5396	14907.3449	24798.8585	17313.8006	23647.4603	28459.9643	23401.8666	21651.9035	22181.5584	20527.8410	32790.7413	23569.8048	25644.0994	22905.5219	29168.2023	18976.4067	22263.2523	29323.6389	9467.4934	32743.3123	25721.8852	18506.6402	26870.0213	29464.6030	27486.2935	20764.8092	23554.0098	28547.9096	19140.6465	26363.7628	27762.7990	20018.8914	23754.3557	30147.5529	21402.1502	26311.0244	26154.5409	25076.7271	23839.5514	23005.2422	28460.3943	20741.8445	13988.7438	21820.8394	16358.5200	18505.0337	35504.7156	20591.3759	32035.7632	23666.3709	24950.9998	16824.7344	28225.9918	24522.4431	32237.8958	20673.6682	23352.7059	20130.4309	23146.1292	33532.9522
tocopherol alpha-	6878.1247	6022.3397	9497.6247	7709.2607	6628.8798	7965.8868	6616.6844	4141.1893	6198.5381	6340.5037	8189.8863	8944.0257	4643.8708	10233.3903	6694.7574	7164.6347	7172.6100	6638.8235	5402.7889	5889.7147	5114.4457	3998.2207	4240.9585	2995.0389	3689.2787	4618.9759	5762.0277	4217.0416	4329.6813	5604.6515	4716.8137	3567.8246	8063.2583	4340.2772	2882.2132	3954.0833	4189.8235	6595.1957	4927.1988	2674.7602	4393.3571	5049.0275	4442.3800	3299.1406	4423.3651	3987.5124	4257.8581	3520.1555	6924.2622	1094.1061	7308.1548	7010.9297	8375.2239	10107.6010	10548.6899	6840.4708	4941.3132	5148.5554	7437.5721	7605.8437	10403.4792	8441.7927	8483.0168	5686.4258	5183.2273	5977.7859	4338.6858	1624.9976	4061.0549	4504.0726	3288.2443	4114.6438	3859.1206	4273.6685	4725.7054	6005.5903	4143.3172	4220.8540	4655.5998	3652.8177	4256.4171	4390.9146	2182.0887	3432.1151	3054.1041	4226.8973	4632.3201	4656.0900	5707.1783	3179.7977	2965.4228	3564.7842	8977.9194	3459.5096	4574.8809	3823.1283	2904.6478
tocopherol gamma-	474.1548	246.1828	364.7525	485.4918	388.2106	388.3707	296.9221	279.3596	248.6020	378.2359	276.8222	359.8415	322.1458	532.5337	273.8265	307.9226	457.6145	254.2563	210.9263	287.3775	352.9210	168.4326	244.4811	208.7550	250.5558	174.6979	409.8857	307.2200	388.0164	408.9466	304.2821	274.1578	569.4554	260.9146	383.7962	220.4840	358.2938	163.1567	268.3659	271.8829	187.3837	343.9535	374.0169	152.5288	257.0886	203.6504	388.0263	410.9911	378.6937	240.2064	343.0081	271.8877	799.3023	221.3652	590.2884	419.9362	578.8208	163.7911	270.5413	659.0437	660.5384	393.4151	262.7960	166.1388	273.0833	266.6274	274.8592	233.9491	327.7379	366.4009	313.1119	102.4521	182.3072	313.9126	284.2141	301.9307	225.7241	230.0404	375.6791	492.9712	213.1478	401.7128	220.8009	181.2264	250.7164	336.2816	276.5721	280.1963	250.3546	171.1016	301.2996	141.6412	408.2234	224.2952	330.4611	181.3271	324.5913
trans-4-hydroxyproline	4177.1698	5531.0492	4078.4453	4074.0124	5362.7481	3696.2597	5380.1870	8880.7797	4611.5216	5580.1822	4420.1530	4599.3904	5167.7163	3690.3791	4865.9164	7697.1596	4936.9913	5183.6822	4124.0483	3677.0098	2740.9551	3016.3817	2925.8867	3236.2428	2872.0951	4325.3737	2989.3922	3361.5098	3275.2160	3330.7768	3157.4781	7480.2330	7975.8267	7421.4518	6028.4866	6851.7242	7416.4808	5742.7673	6370.2408	6930.7734	7011.0846	7780.9636	8510.7430	7091.6459	6173.7298	5946.2062	6432.6827	8039.3869	4759.8766	3840.2897	5068.1940	5509.2612	4291.0360	5126.8848	4880.0323	4662.4368	5352.7246	4668.0458	4684.7570	4503.6554	5571.3055	4709.5110	4584.2219	4882.8322	4921.7456	5044.5901	2916.6872	3394.1584	3122.2978	2293.3276	2284.0090	3192.5745	3316.4584	3318.3665	4194.7418	4064.2702	4381.8401	2296.5271	3982.4547	2102.5386	4261.6477	2324.3491	4081.9363	6492.8278	2814.5497	4262.8632	3570.1990	3629.9917	3320.3135	3518.1559	3946.8491	6363.2982	7032.6204	5854.4298	6431.5757	7048.4160	8100.3322
tryptophan	40016.1733	43284.0884	12997.9250	10316.5019	21169.5134	27483.6570	38531.7383	507.1330	20850.4623	21755.7811	50005.7939	31810.4155	33890.3154	44156.5825	21523.3602	31697.0103	5035.5683	16642.6096	18642.8076	19708.2041	38926.0219	39637.1252	40390.6439	41174.4832	40651.1236	36995.7106	35428.9200	52053.8059	45174.2752	18255.6831	22261.9847	17870.5632	66956.4501	43420.0942	49381.4199	47659.0344	26443.2916	42163.3590	40123.0092	14909.4911	48558.3362	40851.6998	43283.1719	45735.0903	32767.9808	32181.5594	36231.4307	40934.5468	31590.2856	10825.0990	566.5517	6438.0797	7950.4615	48544.8738	33236.5427	5636.1254	50856.3546	17528.9885	35258.2307	3989.6699	37412.2571	19213.1073	28112.3118	9917.6639	43780.7793	34480.2531	43884.3300	55634.3526	40190.7960	45243.8606	30505.0698	55783.6422	47841.1691	30738.2466	40637.4492	34362.3079	35194.3439	35666.6044	27879.7470	25815.6608	37565.0060	44774.8697	31179.9643	30377.7980	20082.2154	11165.6265	45678.5672	19979.9305	35553.7496	31871.9932	45805.4745	35754.2933	71355.2461	46510.3726	49659.9020	44713.2768	56968.0015
tyrosine	37057.9846	28932.3864	33621.7403	34053.3265	21059.6425	25860.3411	30794.4782	6562.5708	29456.1285	28852.7565	39218.7302	27558.1289	28475.9712	35745.7291	24137.7035	36585.7346	36685.1283	27966.5409	20128.0802	36628.9483	30283.3359	33328.0912	37802.8903	40998.1772	40763.5638	38103.3501	40449.2498	33106.7385	33744.0062	22854.9619	32899.5108	31518.0898	34482.5373	33735.9386	38758.0697	29660.8496	26242.0029	36219.0452	29895.9664	21990.3976	36991.3447	29892.4483	39806.7960	25780.1855	24423.4144	27701.2516	35193.5647	38078.4927	40895.2243	24793.2116	14167.4124	34117.9722	28801.2704	44846.7237	31608.2912	22425.6517	45830.7896	31730.3438	22709.2788	13547.5164	35149.8249	36430.4646	22723.0319	22983.7176	41916.4952	36219.7301	37153.6882	32989.3476	33016.7482	35235.2322	26999.3550	46219.3720	36813.2846	19012.0599	35823.8958	33494.2572	26460.9154	30140.4648	30322.3020	28518.7679	24688.5269	35621.4023	35324.3008	31864.5258	31352.4347	28941.7931	36962.8648	38134.7201	25729.8810	24738.5957	31279.6602	31388.9282	44105.0897	36318.7563	31056.6599	36130.7621	35125.8953
urea	157448.2032	204949.8308	208769.9163	227719.3948	255328.5453	121183.9009	191106.9689	188336.8144	275434.5241	230454.4031	216474.9672	248009.3610	175298.9543	285371.3030	253019.6563	112211.5280	302144.0485	124578.1526	269043.0679	199466.3597	201535.3386	233948.8011	217585.2227	193720.2812	87319.1270	235125.0824	30902.7132	164392.9836	196968.0701	126545.4001	278591.8791	281972.5876	152204.4976	255550.1952	192100.1484	198763.7433	257210.6788	222327.6318	133787.3249	169049.9215	97867.3358	203531.2083	196350.2225	184531.5564	227924.6368	194844.4000	196293.3067	121970.7985	184393.5464	197406.7046	277112.5583	309216.4199	308617.5088	169117.9170	226562.1337	275953.5736	247825.0217	277155.4025	203375.3388	179737.3135	226047.1780	63080.6078	192341.2035	348019.6266	324171.2454	250092.2185	285812.6287	78694.1431	265905.0108	221232.0749	230653.0318	214883.5487	94844.9175	110606.7253	257257.6872	139972.0042	175427.1891	182181.6759	112519.0891	176225.6736	250259.0190	200613.6714	176389.1830	163206.6915	254417.0872	289963.7143	237839.4037	249363.1364	200118.2756	261563.3565	216688.1831	298512.8511	44945.4909	170867.4324	136961.8090	189144.7640	163462.8595
uric acid	35394.6033	30628.7898	20948.8669	34809.6799	48422.7375	23022.9074	38992.3743	28769.2819	36823.3713	36034.4260	28135.7142	24998.9020	50290.1194	55691.8985	34590.0796	27327.2261	36245.6013	42206.5523	24160.9468	25112.5251	31718.2894	13378.0690	20716.8159	15665.2754	27984.3344	13473.6900	34232.1359	15421.6151	21836.2644	31470.2497	32093.3837	24261.7105	32609.6618	18341.9747	14020.8552	10486.0534	32281.6692	20581.3031	21967.6696	22110.6535	34650.1775	9164.6544	19311.4109	20458.6264	26070.4631	26295.8720	7676.0356	34906.6773	34032.2322	27394.0667	29066.0927	43769.1983	58297.9935	57017.5833	34751.4589	32432.8116	33052.9650	37037.6762	35383.0959	27832.8876	15243.6006	36828.4676	38567.2795	29136.7461	25924.1685	45212.5385	20260.0724	18487.0346	28544.2117	23709.7422	22366.4374	19163.7260	58690.1539	31031.8130	23831.3525	24238.1943	19946.3316	29831.5903	28442.6245	55848.4760	23723.4775	10115.8596	24766.1787	37157.0083	31213.3386	18323.7480	33135.0225	32611.9539	28652.5725	19419.0671	35356.0153	20351.4694	39295.2405	25169.0094	30755.8066	29694.5493	30048.0419
uridine	233.2381	176.3056	232.4160	194.8303	205.0924	196.0231	192.1859	221.4243	106.4127	59.6708	200.3022	246.2632	167.2864	228.9100	65.9582	32.6036	206.1978	121.7449	213.1234	143.1810	220.0908	202.3245	228.7081	207.6733	285.9700	237.8087	177.7199	246.6026	200.1583	50.4331	187.8611	196.1863	212.8268	230.6009	160.3605	215.2593	35.2255	211.1440	323.5727	98.5949	238.1805	215.2991	260.0780	197.7225	193.4171	295.8694	120.9974	148.6919	104.0854	85.0888	176.4818	115.5130	172.7991	254.3165	225.7263	279.0771	233.0602	145.4064	227.7634	49.1142	157.1869	270.6879	272.6019	201.4875	202.5814	278.3590	178.3177	221.3032	179.8940	121.5008	150.2937	216.2879	165.2692	152.1120	229.9550	165.1183	252.4852	197.7314	292.3373	115.2828	193.5329	285.7102	205.4408	190.1759	222.3821	71.0327	197.7017	226.0894	194.8461	184.5590	201.7474	157.4769	229.5633	201.5406	210.1198	175.9411	260.1177
valine	136502.8449	103531.1362	99232.5195	92153.1470	99386.1096	139852.6463	125408.8958	85029.2992	114177.1278	101107.3580	104986.5106	62504.1547	125333.8484	157012.3980	138669.1226	121146.7177	120825.6045	118033.7435	99132.0582	140856.5898	95260.5505	115661.8585	114818.3804	162036.0367	145467.5424	97801.5561	113457.1922	124965.5045	110755.7518	161199.5129	147695.0078	95525.1403	115830.6782	96960.6451	88950.9138	136033.4236	135592.0689	106115.5553	137400.2972	85363.0174	123301.8485	99287.0384	92596.4381	105654.4140	120711.4941	92616.7240	82009.1418	109456.4536	93679.0673	111191.4474	90992.1833	120786.4853	101275.6008	116226.0058	104121.2075	97849.5460	130751.1308	84793.6404	97814.5361	169577.5329	121966.4660	139455.8921	82165.9264	114186.8702	113814.1409	130547.1654	72952.3889	118967.5265	115889.9751	104991.8793	115103.3525	116700.2404	141851.2216	99111.1288	144614.5950	149618.4540	110316.2567	72109.9184	124440.8095	112142.7121	86629.5302	114256.1528	106347.3038	156819.0197	130339.9233	86320.0578	142697.5429	144985.1738	110868.5652	146144.7730	133214.0864	128998.2106	122937.1113	147112.4579	128355.4935	120582.4913	120530.0981
xylitol	203.4835	258.0081	694.7666	256.6058	161.1440	494.9582	212.5230	316.6605	248.6020	347.4380	587.4032	208.0500	194.0522	227.3204	185.8822	257.2059	288.4961	166.4675	320.7837	282.3001	207.4865	273.1895	203.0770	197.9386	276.2311	217.6864	235.2477	314.1083	222.5224	213.7925	213.4385	186.1255	220.8797	278.2368	178.5347	354.2374	219.4046	193.6941	302.1034	197.1898	283.3332	261.2471	230.3548	205.2548	270.3034	230.5476	209.6594	342.4926	201.5270	281.6212	950.2864	212.1667	294.5246	315.9945	198.3369	919.9861	241.8136	268.2497	380.3764	448.8807	220.7682	557.4336	337.3203	203.8441	181.1631	237.8316	277.1307	316.1474	167.4875	278.1229	231.1335	236.9853	1927.8565	333.2899	201.5336	217.0127	225.7241	10185.1043	271.8224	286.5601	388.3735	195.4859	192.9608	222.6176	266.1716	298.5173	270.2625	171.9826	226.5652	258.5748	230.8202	237.5350	306.4170	208.0419	198.6587	322.2595	560.2535
xylose	83.5050	112.8786	114.9673	128.3029	187.3038	105.3624	133.2082	63.4908	91.7351	29.8354	101.2764	122.0701	102.2837	96.1740	64.9588	97.8107	107.6208	122.5731	117.5475	99.5159	85.3216	87.2974	164.6304	101.6734	109.7842	125.3069	136.6286	166.6978	106.2293	96.4807	40.5709	186.1255	118.4927	115.8418	122.9431	64.7868	42.2706	55.8397	207.0252	38.8404	208.8312	45.9480	196.9162	136.5227	117.7321	64.3612	143.9452	87.7115	98.1798	14.3070	109.5092	90.3673	180.4602	117.4418	102.9463	112.6873	148.8084	111.9796	138.7391	155.3378	165.1346	8.0289	125.5145	207.3790	108.8763	107.7175	126.0718	131.5173	46.5243	44.6136	135.4921	110.7311	90.3017	63.9452	133.0639	54.2532	144.2773	192.5619	58.9803	104.3035	169.9952	262.0800	69.1203	168.9209	112.4790	34.1676	111.4701	46.3773	133.6735	91.3183	119.8151	124.0460	58.8880	57.6991	35.3383	91.5612	198.9789
xylulose NIST	203.4835	340.7857	91.8084	274.0296	102.5462	220.5259	204.3881	51.5863	242.1806	128.0035	136.1605	164.5293	131.9173	145.4532	139.9113	102.3390	243.2773	220.3003	135.1247	352.3674	117.3171	193.0813	34.5034	108.1632	249.6704	192.0762	111.9738	191.4958	184.5035	317.9478	101.4274	291.7643	109.2894	166.7255	127.2193	176.5962	160.0245	157.0492	292.9023	103.8234	178.3531	347.8919	134.9929	170.4179	79.2890	88.3766	178.3669	161.2221	209.6472	114.4557	87.7884	179.1630	214.5092	228.1244	147.3360	93.3192	247.2845	189.6968	190.7663	159.9066	107.7349	309.6853	132.3786	434.7889	81.2110	254.8958	341.8703	156.8091	136.4713	121.5008	275.5385	119.0101	101.3765	127.8903	165.3609	165.1183	91.9186	115.0202	229.5104	200.9214	211.8401	272.8210	299.5212	211.4308	194.0477	111.4944	114.6249	156.5235	205.0415	145.1480	34.3587	168.9138	123.7645	143.8415	172.8713	184.9177	165.6305
ornithine	27491	15942	19279	17871	17634	12063	14003	23555	10318	13483	10849	14489	20416	18327	15413	15179	17740	27467	11687	20418	31024	24372	42601	20832	15680	24434	23762	16937	29247	18558	23154	18175	28445	29699	29561	29477	16360	37215	27464	24550	23380	29640	25683	23333	27603	25528	15782	21459	22360	19016	13306	29037	22042	23416	24325	18447	17409	17469	25215	8002	26195	18252	22207	14590	23081	25808	20001	33164	28615	28898	15681	27146	29361	11595	26022	23282	21347	32889	19624	12654	20822	26784	50801	28349	20153	28014	30890	35810	16967	19474	18378	17948	35963	39961	36517	33974	24048
maltose	187	132	170	192	197	402	149	178	148	134	222	92	171	180	131	84	241	152	186	245	207	207	170	305	152	249	126	201	723	228	215	147	277	401	450	234	161	190	268	100	248	264	264	174	264	208	316	137	266	74	232	222	251	248	277	515	195	160	631	217	168	1192	289	124	243	113	214	568	478	479	199	207	210	263	203	232	392	566	274	264	188	290	5153	417	647	172	193	314	262	187	195	196	462	300	298	218	464
isothreonic acid	733	983	805	992	1056	937	1058	612	964	1043	988	903	978	646	902	1140	667	1001	1204	405	522	416	438	340	474	476	407	408	443	469	518	434	438	450	393	346	460	399	511	446	545	406	471	452	423	398	344	541	1245	710	1463	830	1406	1130	1009	592	788	1048	1250	1151	859	885	1249	693	906	804	386	784	714	422	759	444	510	476	587	422	660	947	410	782	566	365	481	1057	717	868	495	410	406	451	625	354	466	596	471	439	519
fucose	564	646	745	645	649	674	736	503	621	559	616	684	590	501	658	743	771	1013	633	841	792	634	608	794	572	628	812	959	756	752	1142	599	574	526	502	497	680	517	842	421	518	747	649	894	841	603	661	535	1022	453	850	651	770	856	815	673	821	643	553	1380	597	1007	661	1342	492	750	931	732	668	840	805	706	751	826	770	757	882	874	765	700	785	1143	1000	528	776	946	771	637	737	829	694	525	574	464	650	601	768
elaidic acid	6102	9920	6684	12257	3999	9641	5071	6595	11862	5335	7251	19736	10040	8335	6342	8110	8087	9219	13697	7167	9971	16350	18845	1317	11777	7714	18330	6289	8083	9097	4190	4569	5237	5133	8656	10388	7077	3717	6605	17937	13868	11076	6042	7407	14951	14081	12073	11400	11820	7699	15529	8450	12135	6023	17513	6651	5867	20815	10150	13440	13219	8618	11215	5874	5690	12322	10352	15820	13617	11606	34884	4936	3521	8122	4173	9242	12020	6393	17993	20463	13180	7186	7461	6862	10500	18649	3675	8880	19094	3766	5555	12576	4545	12272	14138	5386	4783
butane-2,3-diol NIST	327	366	224	352	178	401	223	623	338	197	255	321	269	196	317	184	170	377	398	290	380	577	226	6481	687	666	383	721	394	318	517	599	8492	517	336	400	298	480	432	602	505	459	1751	620	401	341	426	670	330	333	208	317	243	395	250	391	338	258	431	351	265	284	353	325	212	428	697	1187	300	2583	355	547	2722	385	620	685	889	55901	536	623	739	563	5079	388	337	723	1094	498	486	273	1574	400	267	367	511	661	791
2,4-diaminobutyric acid	716	1645	1345	2515	1444	1071	1557	1164	1206	573	1094	911	2196	849	1315	1002	1480	1661	1411	2570	363	729	560	699	666	898	880	824	1027	1027	699	1437	496	653	305	431	1663	576	900	323	666	1683	489	349	840	285	570	1036	1126	448	1379	1400	1383	1416	1029	3265	1150	1045	1371	1211	1157	1729	903	1861	721	2323	864	420	679	477	718	437	1004	647	1456	1153	1287	1100	1042	1036	1551	599	3953	1587	907	727	1207	1100	1186	1151	1566	779	615	549	242	485	936
2,3-dihydroxypyridine	105	449	273	482	138	287	270	280	301	86	206	286	355	157	281	129	422	243	133	403	36	88	174	34	186	104	129	215	154	92	236	272	130	115	105	158	238	168	100	102	235	240	137	196	166	171	177	227	492	356	1061	284	375	256	143	387	356	337	242	306	158	331	202	475	210	366	438	71	61	33	95	149	222	151	182	182	180	132	268	126	144	264	378	129	133	251	123	197	214	185	174	162	128	167	77	58	177
2,3-dihydroxybutanoic acid NIST	189	156	133	120	164	292	133	84	162	171	145	148	176	209	93	223	140	203	193	146	123	65	107	165	141	138	166	175	79	153	121	181	190	160	138	88	136	115	115	92	70	156	188	149	142	119	41	190	116	197	171	169	117	187	278	114	232	100	182	262	163	110	149	157	210	76	243	177	144	127	87	89	102	221	124	153	179	114	227	127	208	288	157	181	168	85	63	156	119	226	174	286	153	95	88	123	84
1,5-anhydroglucitol	33127	33999	27557	22083	32791	23836	50603	23282	47795	47567	21720	24141	43413	61489	34910	39973	33950	33750	33917	35891	41773	39840	45623	31522	27811	32248	31767	39863	30667	37405	47132	53666	31531	25573	41565	20439	18914	40854	34556	26544	35695	22662	19721	38876	30168	25130	34754	42538	28008	21229	38888	77465	42084	32884	34422	37439	44177	39759	38176	41426	34103	35965	40269	66603	30986	36661	43147	22689	24352	33778	29131	27359	41176	44849	27797	30559	38386	37082	49493	32711	22075	24481	29687	54499	38576	29142	42447	28045	35413	44999	38932	28853	33956	32861	39202	29539	37618
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	moverz_quant	ri	ri_type	pubchem_id	inchi_key	kegg_id	other_id	other_id_type
1,5-anhydroglucitol	217	633969	Fiehn	64960	MPCAJMNYNOGXPB-SLPGGIOYSA-N	C07326	17	BinBase
1-monoolein	129	952623	Fiehn	5283468		0	7508	BinBase
1-monopalmitin	129	901749	Fiehn	14900	QHZLMUACJMDIAE-UHFFFAOYSA-N	C01885	2070	BinBase
1-monostearin	129	959214	Fiehn	24699	VBICKXHEKHSIBG-UHFFFAOYSA-N	D01947	648	BinBase
2,3-dihydroxybutanoic acid NIST	292	384796	Fiehn	250402		0	31743	BinBase
2,3-dihydroxypyridine	240	373895	Fiehn	28115		0	18043	BinBase
2,4-diaminobutyric acid minor1	100	441621	Fiehn	134490	OGNSCSPNOLGXSM-VKHMYHEASA-N	C03283	4953	BinBase
2-deoxytetronic acid	189	433456	Fiehn	150929		0	1208	BinBase
2-hydroxybutanoic acid	131	259536	Fiehn	11266		C05984	49389	BinBase
2-hydroxyglutaric acid	247	506306	Fiehn	43	HWXBTNAVRSUOJR-UHFFFAOYSA-N	C02630	2000	BinBase
2-hydroxyvaleric acid	131	309587	Fiehn	98009	JRHWHSJDIILJAT-UHFFFAOYSA-N		25922	BinBase
2-ketoisocaproic acid	89	310761	Fiehn	70		C00233	208	BinBase
3-aminoisobutyric acid	102	309837	Fiehn	64956		C05145	10827	BinBase
3-hydroxybutyric acid	191	278829	Fiehn	441	WHBMMWSBFZVSSR-GSVOUGTGSA-N	C01089	46	BinBase
3-phosphoglycerate	227	610734	Fiehn	724	OSJPPGNTCRNQQC-UHFFFAOYSA-N	C00597	1667	BinBase
aconitic acid	229	586815	Fiehn	643757	GTZCVFVGUGFEME-IWQZZHSRSA-N	C00417	29	BinBase
adenosine-5-monophosphate	169	1038688	Fiehn	6083	UDMBCSSLTHHNCD-KQYNXXCUSA-N	C00020	1726	BinBase
alanine	116	243971	Fiehn	5950	QNAYBMKLOCPYGJ-REOHCLBHSA-N	C00041	34178	BinBase
alloxanoic acid NIST	331	785329	Fiehn	94146		0	33996	BinBase
alpha-ketoglutarate	198	507392	Fiehn	51	KPGXRSRHYNQIFN-UHFFFAOYSA-N	C00026	294	BinBase
aminomalonate	218	455754	Fiehn	100714	JINBYESILADKFW-UHFFFAOYSA-N	C00872	413	BinBase
arachidonic acid	91	837115	Fiehn	444899		C00219	64589	BinBase
asparagine	188	553078	Fiehn	6267	DCXYFEDJOCDNAF-REOHCLBHSA-N	C00152	146	BinBase
aspartic acid	232	480387	Fiehn	5960	CKLJMWTZIZZHCS-REOHCLBHSA-N	C00049	79	BinBase
azelaic acid	317	610651	Fiehn	2266	BDJRBEYXGGNYIS-UHFFFAOYSA-N	C08261	16968	BinBase
behenic acid	117	920648	Fiehn	8215	UKMSUNONTOPOIO-UHFFFAOYSA-N	C08281	46315	BinBase
benzoic acid	179	339067	Fiehn	243	WPYMKLBDIGXBTP-UHFFFAOYSA-N	C00180	36	BinBase
beta-alanine	248	435564	Fiehn	239	UCMIRNVEIXFBKS-UHFFFAOYSA-N	C00099	148	BinBase
beta-sitosterol	129	1128225	Fiehn	222284		C01753	3174	BinBase
butane-2,3-diol NIST	117	205778	Fiehn	262		C03046	485	BinBase
capric acid	229	451790	Fiehn	2969	GHVNFZFCNZKVNT-UHFFFAOYSA-N	C01571	726	BinBase
caprylic acid	201	343457	Fiehn	379	WWZKQHOCKIZLMA-UHFFFAOYSA-N	C06423	6866	BinBase
cholesterol	329	1078536	Fiehn	5997		C00187	19	BinBase
citric acid	273	617342	Fiehn	311	KRKNYBCHXYNGOX-UHFFFAOYSA-N	C00158	288	BinBase
citrulline	157	621404	Fiehn	9750		C00327	1712	BinBase
conduritol-beta-epoxide	318	675635	Fiehn	9989541		0	2670	BinBase
creatinine	115	502599	Fiehn	588		C00791	31	BinBase
cysteine	220	500158	Fiehn	5862	XUJNEKJLAYXESH-REOHCLBHSA-N	C00097	65	BinBase
cysteine-glycine	220	715335	Fiehn	439498	ZUKPVRWZDMRIEO-VKHMYHEASA-N	C01419	2787	BinBase
cystine	218	804619	Fiehn	595	LEVWYRKDKASIDU-UHFFFAOYSA-N	C01420	94	BinBase
dodecanol	243	507619	Fiehn	8193	LQZZUXJYWNFBMV-UHFFFAOYSA-N	C02277	12092	BinBase
erythritol	217	471922	Fiehn	222285	UNXHWFMMPAWVPI-ZXZARUISSA-N	C00503	92	BinBase
ethanolamine	174	343800	Fiehn	700		C00189	45341	BinBase
fructose	307	641863	Fiehn	439709		C02336	50366	BinBase
fucose 1	160	578299	Fiehn	439650	SHZGCJCMOBCMKK-FPRJBGLDSA-N	C02095	3009	BinBase
fumaric acid	245	390775	Fiehn	444972	VZCYOOQTPOCHFL-OWOJBTEDSA-N	C00122	1718	BinBase
gluconic acid	333	693148	Fiehn	6857417	RGHNJXZEOKUKBD-QTBDOELSSA-N	C00800	7501	BinBase
glucose	319	659798	Fiehn	64689		C00221	22	BinBase
glutamic acid	246	529100	Fiehn	33032		C00025	28	BinBase
glutamine	156	600315	Fiehn	5961	ZDXPYRJPNDTMRX-VKHMYHEASA-N	C00064	18	BinBase
glutaric acid	261	421260	Fiehn	743	JFCQEDHGNNZCLN-UHFFFAOYSA-N	C00489	1727	BinBase
glyceric acid	189	377495	Fiehn	439194		C00258	48	BinBase
glycerol	205	344466	Fiehn	753		C00116	30	BinBase
glycerol-3-galactoside	204	805227	Fiehn	16048618		C05401	1693	BinBase
glycerol-alpha-phosphate	357	590747	Fiehn	754		C03189	1687	BinBase
glycine	248	368707	Fiehn	750	DHMQDGOQFOQNFH-UHFFFAOYSA-N	C00037	6	BinBase
glycolic acid	177	227636	Fiehn	757	AEMRFAOFKBGASW-UHFFFAOYSA-N	C00160	1971	BinBase
heptadecanoic acid	117	751309	Fiehn	10465	KEMQGTRYUADPNZ-UHFFFAOYSA-N		727	BinBase
hexitol	217	704741	Fiehn	6251		C00392	255	BinBase
hexuronic acid	160	667373	Fiehn	152867	IAJILQKETJEXLJ-UHFFFAOYSA-N		4554	BinBase
hippuric acid	206	636836	Fiehn	464		C01586	33211	BinBase
histidine	154	663790	Fiehn	6274		C00135	150	BinBase
hydroxycarbamate NIST	278	325948	Fiehn	16639161	DRAJWRKLRBNJRQ-UHFFFAOYSA-M		7010	BinBase
hydroxylamine	146	253158	Fiehn	787	AVXURJPOCDRRFD-UHFFFAOYSA-N	C00192	4211	BinBase
hypoxanthine	265	619128	Fiehn	790		C00262	1663	BinBase
indole-3-acetate	202	684929	Fiehn	802		C00954	69	BinBase
indole-3-lactate	202	764586	Fiehn	92904	XGILAAMKEQUXLS-UHFFFAOYSA-N	C02043	724	BinBase
isocitric acid	245	617338	Fiehn	5318532	ODBLHEXUDAPZAU-ZAFYKAAXSA-N	C00451	32122	BinBase
isoheptadecanoic acid NIST	117	737927	Fiehn	164860	IIUXHTGBZYEGHI-UHFFFAOYSA-N		46259	BinBase
isoleucine	158	359251	Fiehn	6306	AGPKZVBTJJNPAG-WHFBIAKZSA-N	C00407	15	BinBase
isothreonic acid 1	292	489385	Fiehn	5280363	PXGPLTODNUVGFL-YNNPMVKQSA-N	C00639	1679	BinBase
lactamide	232	265698	Fiehn	94220	SXQFCVDSOLSHOQ-UHFFFAOYSA-N		415	BinBase
lactic acid	191	217657	Fiehn	612	JVTAAEKCZFNVCJ-UHFFFAOYSA-N	C01432	80	BinBase
lactulose	204	929908	Fiehn	3278275		C07064	6432	BinBase
lauric acid	117	547906	Fiehn	3893	POULHZVOKOAJMA-UHFFFAOYSA-N	C02679	49	BinBase
leucine	158	345845	Fiehn	6106	ROHFNLRQFUQHCH-YFKPBYRVSA-N	C00123	1794	BinBase
levoglucosan	204	569637	Fiehn	2724705		0	3169	BinBase
linoleic acid	150	777414	Fiehn	5280450	OYHQOLUKZRVURQ-HZJYTTRNSA-N	C01595	165	BinBase
lysine	156	663483	Fiehn	5962	KDXKERNSBIXSRK-YFKPBYRVSA-N	C00047	12	BinBase
lyxitol	217	573587	Fiehn	439255	HEBKCHPVOIAQTA-IMJSIDKUSA-N	C00532	233	BinBase
maleimide	154	245118	Fiehn	10935		C07272	1743	BinBase
malic acid	233	463180	Fiehn	525	BJEPYKJPYRNKOW-UHFFFAOYSA-N	C00711	1391	BinBase
maltose 1	204	946601	Fiehn	439186	GUBGYTABKSRVRQ-PICCSMPSSA-N	C00208	1979	BinBase
mannitol	319	663215	Fiehn	6251	FBPFZTCFMRRESA-KVTDHHQDSA-N	C00392	17883	BinBase
mannose	205	645856	Fiehn	18950		C00159	70	BinBase
methionine	176	483560	Fiehn	6137	FFEARJCKVFRZRR-BYPYZUCNSA-N	C00073	45	BinBase
methionine sulfoxide	128	637588	Fiehn	158980	QEFRNWWLZKMPFJ-YGVKFDHGSA-N	C02989	1678	BinBase
myo-inositol	305	730022	Fiehn	892	CDAISMWEOUEBRE-UHFFFAOYSA-N	C00137	1741	BinBase
myristic acid	117	634414	Fiehn	11005	TUNFSRHWOTWDNC-UHFFFAOYSA-N	C06424	127	BinBase
N-acetyl-5-hydroxytryptamine	93	846132	Fiehn	903		C00978	97624	BinBase
n-acetylglutamate	158	477776	Fiehn	70914	RFMMMVDNIPUKGG-YFKPBYRVSA-N	C00624	84199	BinBase
N-acetylglycine NIST	174	356109	Fiehn	10972		0	97747	BinBase
N-acetylornithine	174	697086	Fiehn	439232		C00437	4931	BinBase
nicotinamide	179	469827	Fiehn	936		C00153	1749	BinBase
nicotinic acid	180	353934	Fiehn	938	PVNIIMVLHYAWGP-UHFFFAOYSA-N	C00253	4939	BinBase
N-methylalanine	130	286855	Fiehn	5288725		C02721	35	BinBase
octadecanol	327	755409	Fiehn	8221	GLDOVTGHNKAZLK-UHFFFAOYSA-N		997	BinBase
oleic acid	339	779120	Fiehn	445639		C00712	43	BinBase
ornithine 4tms	142	619548	Fiehn	6262	AHLPHDHHMVZTML-BYPYZUCNSA-N	C00077	1964	BinBase
oxalic acid	190	260513	Fiehn	971	MUBZPKHOEPUJKR-UHFFFAOYSA-N	C00209	4923	BinBase
oxoproline	156	485935	Fiehn	7405		C01879	10	BinBase
palmitic acid	313	713809	Fiehn	985	IPCSVZSSVZVIGE-UHFFFAOYSA-N	C00249	11	BinBase
palmitoleic acid	117	706508	Fiehn	445638	SECPZKHBENQXJG-FPLPWBNLSA-N	C08362	96	BinBase
parabanic acid NIST	100	464991	Fiehn	67126	ZFLIKDUSUDBGCD-UHFFFAOYSA-N	C00802	4944	BinBase
p-cresol	165	280360	Fiehn	2879		C01468	16321	BinBase
pelargonic acid	117	399229	Fiehn	8158	FBUKVWPVBMHYJY-UHFFFAOYSA-N	C01601	50	BinBase
phenylalanine	218	537804	Fiehn	6140	COLNVLDHVKWLRT-QMMMGPOBSA-N	C00079	33	BinBase
phenylethylamine	174	510327	Fiehn	1001	BHHGXPLMPWCGHP-UHFFFAOYSA-N	C05332	2005	BinBase
phosphate	314	345365	Fiehn	1004		C00009	4	BinBase
phosphoethanolamine	299	604335	Fiehn	1015		C00346	41988	BinBase
pipecolinic acid	156	404121	Fiehn	849	HXEACLLIILLPRG-RXMQYKEDSA-N		2448	BinBase
piperidone	156	275603	Fiehn	12665		0	34023	BinBase
proline	142	364716	Fiehn	145742	ONIBWKKTOPOVIA-BYPYZUCNSA-N	C00148	8	BinBase
pseudo uridine	217	813899	Fiehn	15047		C02067	1688	BinBase
pyrophosphate	110	327517	Fiehn	1023		C00013	88181	BinBase
pyruvic acid	174	213805	Fiehn	1060		C00022	5864	BinBase
quinic acid	345	634900	Fiehn	6508		C00296	4523	BinBase
ribitol	217	575497	Fiehn		HEBKCHPVOIAQTA-ZXFHETKHSA-N	C00474	7362	BinBase
ribonic acid	292	599680	Fiehn	5460677		C01685	1683	BinBase
ribose	217	553135	Fiehn	5779	HMFHBZSHGGEWLO-SOOFDHNKSA-N	C00121	1662	BinBase
serine	218	395020	Fiehn	5951	MTCFGRXMJLQNBG-REOHCLBHSA-N	C00065	25	BinBase
shikimic acid	204	611100	Fiehn	8742	JXOHGGNKMLTUBP-HSUXUTPPSA-N	C00493	286	BinBase
sorbitol	217	667922	Fiehn	5780	FBPFZTCFMRRESA-JGWLITMVSA-N	C00794	162	BinBase
squalene	95	976237	Fiehn	5280370		C00751	23042	BinBase
stearic acid	117	787622	Fiehn	5281		C01530	13	BinBase
succinic acid	247	370608	Fiehn	1110	KDYFGRWQOYBRFD-UHFFFAOYSA-N	C00042	161	BinBase
sucrose	271	912704	Fiehn	5988		C00089	16661	BinBase
taurine	326	556690	Fiehn	1123	XOAAWQZATWQOTB-UHFFFAOYSA-N	C00245	411	BinBase
threitol	217	467595	Fiehn	169019	UNXHWFMMPAWVPI-QWWZWVQMSA-N	C16884	770	BinBase
threonic acid	292	497572	Fiehn	151152	JPIJQSOTBSSVTP-STHAYSLISA-N	C01620	172	BinBase
threonine	218	409568	Fiehn	6288	AYFVYJQAPQTCCC-GBXIJSLDSA-N	C00188	26	BinBase
tocopherol alpha-	237	1067809	Fiehn	638015	NCYCYZXNIZJOKI-OVSJKPMPSA-N	C00376	100	BinBase
tocopherol gamma-	223	1026121	Fiehn	92729		C02483	4545	BinBase
trans-4-hydroxyproline	140	484934	Fiehn	825	PMMYEEVYMWASQN-DMTCNVIQSA-N	C01157	97	BinBase
tryptophan	202	780482	Fiehn	6305	QIVBCDIJIAJPQS-VIFPVBQESA-N	C00078	14	BinBase
tyrosine	218	671252	Fiehn	6057	OUYCCCASQSFEME-QMMMGPOBSA-N	C00082	16	BinBase
urea	189	328888	Fiehn	1176		C00086	441	BinBase
uric acid	441	730691	Fiehn	1175	LEHOTFFKMJEONL-UHFFFAOYSA-N	C00366	23	BinBase
uridine	224	856709	Fiehn	6029	DRTQHJPVMGBUCF-XVFCMESISA-N	C00299	4705	BinBase
valine	144	313502	Fiehn	6287		C00183	3	BinBase
xylitol	217	567437	Fiehn	6912	HEBKCHPVOIAQTA-NGQZWQHPSA-N	C00379	5857	BinBase
xylose	307	546699	Fiehn	135191	SRBFZHDQGSBBOR-IOVATXLUSA-N	C00181	231	BinBase
xylulose NIST	173	553450	Fiehn	22253		C00312	31632	BinBase
ornithine	142	619548	6262		C00077		
maltose	204	946601	439186		C00208		
isothreonic acid	292	489385	5280363		C00639		
fucose	160	578299	439650		C02095		
elaidic acid	339	779120	445639		C00712		
2,4-diaminobutyric acid	100	441621	134490		C03283		
METABOLITES_END
#END