#METABOLOMICS WORKBENCH HaileyHeil_20181015_100300 DATATRACK_ID:1541 STUDY_ID:ST001088 ANALYSIS_ID:AN001773 PROJECT_ID:PR000727
VERSION             	1
CREATED_ON             	November 5, 2018, 2:12 pm
#PROJECT
PR:PROJECT_TITLE                 	GC analysis of crab megalopae and juveniles in response to ocean acidification
PR:PROJECT_SUMMARY               	The objective of the study was to examine the physiological and metabolic
PR:PROJECT_SUMMARY               	response of crab megalopae and juveniles to ocean acidification treatment.
PR:INSTITUTE                     	University of California, Davis
PR:DEPARTMENT                    	Genome and Biomedical Sciences Facility
PR:LABORATORY                    	WCMC Metabolomics Core
PR:LAST_NAME                     	Fiehn
PR:FIRST_NAME                    	Oliver
PR:ADDRESS                       	1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis,
PR:ADDRESS                       	CA 95616
PR:EMAIL                         	ofiehn@ucdavis.edu
PR:PHONE                         	(530) 754-8258
#STUDY
ST:STUDY_TITLE                   	Physiological and metabolic response of crab megalopae and juveniles to ocean
ST:STUDY_TITLE                   	acidification
ST:STUDY_SUMMARY                 	The objective of the study was to examine the physiological and metabolic
ST:STUDY_SUMMARY                 	response of crab megalopae and juveniles to ocean acidification treatment. Four
ST:STUDY_SUMMARY                 	treatments were used:high pH, high DO (dissolved oxygen); high pH, low DO; low
ST:STUDY_SUMMARY                 	pH, high DO; low pH, low DO
ST:INSTITUTE                     	NOAA NWFSC
ST:DEPARTMENT                    	CB Division
ST:LAST_NAME                     	Nichols
ST:FIRST_NAME                    	Krista
ST:ADDRESS                       	1315 East-West Highway Silver Spring, MD 20910
ST:EMAIL                         	krista.nichols@noaa.gov
ST:PHONE                         	206-302-2470
ST:NUM_GROUPS                    	4
ST:TOTAL_SUBJECTS                	60
#SUBJECT
SU:SUBJECT_TYPE                  	Invertebrate
SU:SUBJECT_SPECIES               	Metacarcinus magister
SU:TAXONOMY_ID                   	29965
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	M5B2	TreatmentDuration (days):30 | ph treatment:high | DO treatment:high	Treatment=AmbpH_AmbDO; pH_Treatment=7.85; DO_Treatment=8.9; WCMC Number=M5B2_001
SUBJECT_SAMPLE_FACTORS           	-	M11C2	TreatmentDuration (days):30 | ph treatment:high | DO treatment:low	Treatment=AmbpH_LowDO; pH_Treatment=7.85; DO_Treatment=3; WCMC Number=M11C2_002
SUBJECT_SAMPLE_FACTORS           	-	M3A7	TreatmentDuration (days):30 | ph treatment:low | DO treatment:high	Treatment=LowpH_AmbDO; pH_Treatment=7.45; DO_Treatment=8.9; WCMC Number=M3A7_003
SUBJECT_SAMPLE_FACTORS           	-	M2B6	TreatmentDuration (days):30 | ph treatment:low | DO treatment:high	Treatment=LowpH_AmbDO; pH_Treatment=7.45; DO_Treatment=8.9; WCMC Number=M2B6_004
SUBJECT_SAMPLE_FACTORS           	-	M2B3	TreatmentDuration (days):30 | ph treatment:low | DO treatment:high	Treatment=LowpH_AmbDO; pH_Treatment=7.45; DO_Treatment=8.9; WCMC Number=M2B3_005
SUBJECT_SAMPLE_FACTORS           	-	M2C1	TreatmentDuration (days):30 | ph treatment:low | DO treatment:high	Treatment=LowpH_AmbDO; pH_Treatment=7.45; DO_Treatment=8.9; WCMC Number=M2C1_006
SUBJECT_SAMPLE_FACTORS           	-	M6A6	TreatmentDuration (days):30 | ph treatment:low | DO treatment:low	Treatment=LowpH_LowDO; pH_Treatment=7.45; DO_Treatment=3; WCMC Number=M6A6_007
SUBJECT_SAMPLE_FACTORS           	-	M8B2	TreatmentDuration (days):31 | ph treatment:high | DO treatment:high	Treatment=AmbpH_AmbDO; pH_Treatment=7.85; DO_Treatment=8.9; WCMC Number=M8B2_008
SUBJECT_SAMPLE_FACTORS           	-	M4B1	TreatmentDuration (days):31 | ph treatment:high | DO treatment:low	Treatment=AmbpH_LowDO; pH_Treatment=7.85; DO_Treatment=3; WCMC Number=M4B1_009
SUBJECT_SAMPLE_FACTORS           	-	M3C3	TreatmentDuration (days):31 | ph treatment:low | DO treatment:high	Treatment=LowpH_AmbDO; pH_Treatment=7.45; DO_Treatment=8.9; WCMC Number=M3C3_010
SUBJECT_SAMPLE_FACTORS           	-	M3B2	TreatmentDuration (days):31 | ph treatment:low | DO treatment:high	Treatment=LowpH_AmbDO; pH_Treatment=7.45; DO_Treatment=8.9; WCMC Number=M3B2_011
SUBJECT_SAMPLE_FACTORS           	-	M3A2	TreatmentDuration (days):31 | ph treatment:low | DO treatment:high	Treatment=LowpH_AmbDO; pH_Treatment=7.45; DO_Treatment=8.9; WCMC Number=M3A2_012
SUBJECT_SAMPLE_FACTORS           	-	M2B4	TreatmentDuration (days):31 | ph treatment:low | DO treatment:high	Treatment=LowpH_AmbDO; pH_Treatment=7.45; DO_Treatment=8.9; WCMC Number=M2B4_013
SUBJECT_SAMPLE_FACTORS           	-	M1C2	TreatmentDuration (days):31 | ph treatment:low | DO treatment:low	Treatment=LowpH_LowDO; pH_Treatment=7.45; DO_Treatment=3; WCMC Number=M1C2_014
SUBJECT_SAMPLE_FACTORS           	-	M6B3	TreatmentDuration (days):31 | ph treatment:low | DO treatment:low	Treatment=LowpH_LowDO; pH_Treatment=7.45; DO_Treatment=3; WCMC Number=M6B3_015
SUBJECT_SAMPLE_FACTORS           	-	M1C1	TreatmentDuration (days):31 | ph treatment:low | DO treatment:low	Treatment=LowpH_LowDO; pH_Treatment=7.45; DO_Treatment=3; WCMC Number=M1C1_016
SUBJECT_SAMPLE_FACTORS           	-	M10A7_2	TreatmentDuration (days):32 | ph treatment:high | DO treatment:low	Treatment=AmbpH_LowDO; pH_Treatment=7.85; DO_Treatment=3; WCMC Number=M10A7_017
SUBJECT_SAMPLE_FACTORS           	-	M6A5	TreatmentDuration (days):32 | ph treatment:low | DO treatment:low	Treatment=LowpH_LowDO; pH_Treatment=7.45; DO_Treatment=3; WCMC Number=M6A5_018
SUBJECT_SAMPLE_FACTORS           	-	M1A1	TreatmentDuration (days):32 | ph treatment:low | DO treatment:low	Treatment=LowpH_LowDO; pH_Treatment=7.45; DO_Treatment=3; WCMC Number=M1A1_019
SUBJECT_SAMPLE_FACTORS           	-	M1B2	TreatmentDuration (days):32 | ph treatment:low | DO treatment:low	Treatment=LowpH_LowDO; pH_Treatment=7.45; DO_Treatment=3; WCMC Number=M1B2_020
SUBJECT_SAMPLE_FACTORS           	-	M1C5	TreatmentDuration (days):32 | ph treatment:low | DO treatment:low	Treatment=LowpH_LowDO; pH_Treatment=7.45; DO_Treatment=3; WCMC Number=M1C5_021
SUBJECT_SAMPLE_FACTORS           	-	M11B2_2	TreatmentDuration (days):33 | ph treatment:high | DO treatment:low	Treatment=AmbpH_LowDO; pH_Treatment=7.85; DO_Treatment=3; WCMC Number=M11B2_022
SUBJECT_SAMPLE_FACTORS           	-	M2A3	TreatmentDuration (days):33 | ph treatment:low | DO treatment:high	Treatment=LowpH_AmbDO; pH_Treatment=7.45; DO_Treatment=8.9; WCMC Number=M2A3_023
SUBJECT_SAMPLE_FACTORS           	-	M5D7	TreatmentDuration (days):30 | ph treatment:high | DO treatment:high	Treatment=AmbpH_AmbDO; pH_Treatment=7.85; DO_Treatment=8.9; WCMC Number=M5D7_024
SUBJECT_SAMPLE_FACTORS           	-	M5B3	TreatmentDuration (days):30 | ph treatment:high | DO treatment:high	Treatment=AmbpH_AmbDO; pH_Treatment=7.85; DO_Treatment=8.9; WCMC Number=M5B3_025
SUBJECT_SAMPLE_FACTORS           	-	M7C6	TreatmentDuration (days):30 | ph treatment:high | DO treatment:high	Treatment=AmbpH_AmbDO; pH_Treatment=7.85; DO_Treatment=8.9; WCMC Number=M7C6_026
SUBJECT_SAMPLE_FACTORS           	-	M10C5	TreatmentDuration (days):30 | ph treatment:high | DO treatment:low	Treatment=AmbpH_LowDO; pH_Treatment=7.85; DO_Treatment=3; WCMC Number=M10C5_027
SUBJECT_SAMPLE_FACTORS           	-	M12A1_2	TreatmentDuration (days):31 | ph treatment:high | DO treatment:high	Treatment=AmbpH_AmbDO; pH_Treatment=7.85; DO_Treatment=8.9; WCMC Number=M12A1_028
SUBJECT_SAMPLE_FACTORS           	-	M8D2	TreatmentDuration (days):31 | ph treatment:high | DO treatment:high	Treatment=AmbpH_AmbDO; pH_Treatment=7.85; DO_Treatment=8.9; WCMC Number=M8D2_029
SUBJECT_SAMPLE_FACTORS           	-	M7D6	TreatmentDuration (days):31 | ph treatment:high | DO treatment:high	Treatment=AmbpH_AmbDO; pH_Treatment=7.85; DO_Treatment=8.9; WCMC Number=M7D6_030
SUBJECT_SAMPLE_FACTORS           	-	M3D5	TreatmentDuration (days):31 | ph treatment:low | DO treatment:high	Treatment=LowpH_AmbDO; pH_Treatment=7.45; DO_Treatment=8.9; WCMC Number=M3D5_031
SUBJECT_SAMPLE_FACTORS           	-	M1C4	TreatmentDuration (days):31 | ph treatment:low | DO treatment:low	Treatment=LowpH_LowDO; pH_Treatment=7.45; DO_Treatment=3; WCMC Number=M1C4_032
SUBJECT_SAMPLE_FACTORS           	-	M6D2	TreatmentDuration (days):31 | ph treatment:low | DO treatment:low	Treatment=LowpH_LowDO; pH_Treatment=7.45; DO_Treatment=3; WCMC Number=M6D2_033
SUBJECT_SAMPLE_FACTORS           	-	M12D3	TreatmentDuration (days):32 | ph treatment:high | DO treatment:high	Treatment=AmbpH_AmbDO; pH_Treatment=7.85; DO_Treatment=8.9; WCMC Number=M12D3_034
SUBJECT_SAMPLE_FACTORS           	-	M10B5	TreatmentDuration (days):32 | ph treatment:high | DO treatment:low	Treatment=AmbpH_LowDO; pH_Treatment=7.85; DO_Treatment=3; WCMC Number=M10B5_035
SUBJECT_SAMPLE_FACTORS           	-	M2C4	TreatmentDuration (days):32 | ph treatment:low | DO treatment:high	Treatment=LowpH_AmbDO; pH_Treatment=7.45; DO_Treatment=8.9; WCMC Number=M2C4_036
SUBJECT_SAMPLE_FACTORS           	-	M3D6	TreatmentDuration (days):32 | ph treatment:low | DO treatment:high	Treatment=LowpH_AmbDO; pH_Treatment=7.45; DO_Treatment=8.9; WCMC Number=M3D6_037
SUBJECT_SAMPLE_FACTORS           	-	M4D4	TreatmentDuration (days):33 | ph treatment:high | DO treatment:low	Treatment=AmbpH_LowDO; pH_Treatment=7.85; DO_Treatment=3; WCMC Number=M4D4_038
SUBJECT_SAMPLE_FACTORS           	-	M1D7	TreatmentDuration (days):33 | ph treatment:low | DO treatment:low	Treatment=LowpH_LowDO; pH_Treatment=7.45; DO_Treatment=3; WCMC Number=M1D7_039
SUBJECT_SAMPLE_FACTORS           	-	M6C2	TreatmentDuration (days):33 | ph treatment:low | DO treatment:low	Treatment=LowpH_LowDO; pH_Treatment=7.45; DO_Treatment=3; WCMC Number=M6C2_040
SUBJECT_SAMPLE_FACTORS           	-	M1D1	TreatmentDuration (days):33 | ph treatment:low | DO treatment:low	Treatment=LowpH_LowDO; pH_Treatment=7.45; DO_Treatment=3; WCMC Number=M1D1_041
SUBJECT_SAMPLE_FACTORS           	-	M7A5	TreatmentDuration (days):33 | ph treatment:high | DO treatment:high	Treatment=AmbpH_AmbDO; pH_Treatment=7.85; DO_Treatment=8.9; WCMC Number=M7A5_042
SUBJECT_SAMPLE_FACTORS           	-	M10A7	TreatmentDuration (days):32 | ph treatment:high | DO treatment:low	Treatment=AmbpH_LowDO; pH_Treatment=7.85; DO_Treatment=3; WCMC Number=M10A7_043
SUBJECT_SAMPLE_FACTORS           	-	M11B2	TreatmentDuration (days):33 | ph treatment:high | DO treatment:low	Treatment=AmbpH_LowDO; pH_Treatment=7.85; DO_Treatment=3; WCMC Number=M11B2_044
SUBJECT_SAMPLE_FACTORS           	-	M6B6	TreatmentDuration (days):33 | ph treatment:low | DO treatment:low	Treatment=LowpH_LowDO; pH_Treatment=7.45; DO_Treatment=3; WCMC Number=M6B6_045
SUBJECT_SAMPLE_FACTORS           	-	M12A1	TreatmentDuration (days):31 | ph treatment:high | DO treatment:high	Treatment=AmbpH_AmbDO; pH_Treatment=7.85; DO_Treatment=8.9; WCMC Number=M12A1_046
SUBJECT_SAMPLE_FACTORS           	-	M10D2	TreatmentDuration (days):31 | ph treatment:high | DO treatment:low	Treatment=AmbpH_LowDO; pH_Treatment=7.85; DO_Treatment=3; WCMC Number=M10D2_047
SUBJECT_SAMPLE_FACTORS           	-	M11A2	TreatmentDuration (days):31 | ph treatment:high | DO treatment:low	Treatment=AmbpH_LowDO; pH_Treatment=7.85; DO_Treatment=3; WCMC Number=M11A2_048
SUBJECT_SAMPLE_FACTORS           	-	M4D5	TreatmentDuration (days):31 | ph treatment:high | DO treatment:low	Treatment=AmbpH_LowDO; pH_Treatment=7.85; DO_Treatment=3; WCMC Number=M4D5_049
SUBJECT_SAMPLE_FACTORS           	-	M2C6	TreatmentDuration (days):31 | ph treatment:low | DO treatment:high	Treatment=LowpH_AmbDO; pH_Treatment=7.45; DO_Treatment=8.9; WCMC Number=M2C6_050
SUBJECT_SAMPLE_FACTORS           	-	M2A1	TreatmentDuration (days):31 | ph treatment:low | DO treatment:high	Treatment=LowpH_AmbDO; pH_Treatment=7.45; DO_Treatment=8.9; WCMC Number=M2A1_051
SUBJECT_SAMPLE_FACTORS           	-	M6C3	TreatmentDuration (days):31 | ph treatment:low | DO treatment:low	Treatment=LowpH_LowDO; pH_Treatment=7.45; DO_Treatment=3; WCMC Number=M6C3_052
SUBJECT_SAMPLE_FACTORS           	-	M12B3	TreatmentDuration (days):32 | ph treatment:high | DO treatment:high	Treatment=AmbpH_AmbDO; pH_Treatment=7.85; DO_Treatment=8.9; WCMC Number=M12B3_053
SUBJECT_SAMPLE_FACTORS           	-	M7D5	TreatmentDuration (days):32 | ph treatment:high | DO treatment:high	Treatment=AmbpH_AmbDO; pH_Treatment=7.85; DO_Treatment=8.9; WCMC Number=M7D5_054
SUBJECT_SAMPLE_FACTORS           	-	M11D3	TreatmentDuration (days):32 | ph treatment:high | DO treatment:low	Treatment=AmbpH_LowDO; pH_Treatment=7.85; DO_Treatment=3; WCMC Number=M11D3_055
SUBJECT_SAMPLE_FACTORS           	-	M10D3	TreatmentDuration (days):32 | ph treatment:high | DO treatment:low	Treatment=AmbpH_LowDO; pH_Treatment=7.85; DO_Treatment=3; WCMC Number=M10D3_056
SUBJECT_SAMPLE_FACTORS           	-	M2B7	TreatmentDuration (days):32 | ph treatment:low | DO treatment:high	Treatment=LowpH_AmbDO; pH_Treatment=7.45; DO_Treatment=8.9; WCMC Number=M2B7_057
SUBJECT_SAMPLE_FACTORS           	-	M8C1	TreatmentDuration (days):33 | ph treatment:high | DO treatment:high	Treatment=AmbpH_AmbDO; pH_Treatment=7.85; DO_Treatment=8.9; WCMC Number=M8C1_058
SUBJECT_SAMPLE_FACTORS           	-	M12B4	TreatmentDuration (days):33 | ph treatment:high | DO treatment:high	Treatment=AmbpH_AmbDO; pH_Treatment=7.85; DO_Treatment=8.9; WCMC Number=M12B4_059
SUBJECT_SAMPLE_FACTORS           	-	M11A7	TreatmentDuration (days):32 | ph treatment:high | DO treatment:low	Treatment=AmbpH_LowDO; pH_Treatment=7.85; DO_Treatment=3; WCMC Number=M11A7_060
#COLLECTION
CO:COLLECTION_SUMMARY            	After completing the required treatment time of 30-33 days, each crab was frozen
CO:COLLECTION_SUMMARY            	at -80C and shipped to the West Coast Metabolomics Center.
CO:SAMPLE_TYPE                   	Muscle Tissue
#TREATMENT
TR:TREATMENT_SUMMARY             	Four treatments were used:high pH, high DO (dissolved oxygen); high pH, low DO;
TR:TREATMENT_SUMMARY             	low pH, high DO; low pH, low DO.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Crabs were removed from -80°C. 15 mg of muscle tissue was removed from each
SP:SAMPLEPREP_SUMMARY            	crab and placed in a 2 mL eppendorph tube. 2 x 3mm grinding beads were added to
SP:SAMPLEPREP_SUMMARY            	each sample. 225 µL of methanol with quality control standards were added to
SP:SAMPLEPREP_SUMMARY            	each sample. Samples were ground for 30 seconds at 1500 rpm using a GenoGrinder.
SP:SAMPLEPREP_SUMMARY            	750 µL of methyl-tertbutyl ether (MTBE) was added to each sample. Samples were
SP:SAMPLEPREP_SUMMARY            	vortexed for 10 seconds and then shaked at 4°C for 6 minutes. 188 µL of LC-MS
SP:SAMPLEPREP_SUMMARY            	grade water was added to each sample. Samples were vortexed for 10 seconds and
SP:SAMPLEPREP_SUMMARY            	then centrifuged for 2 minutes at 14,000 rcf. The top, organic layer was split
SP:SAMPLEPREP_SUMMARY            	into two 350 µL aliquots, one submitted to lipidomics analysis and one saved
SP:SAMPLEPREP_SUMMARY            	for backup. The bottom layer was split into two 125 µL aliquots, one submitted
SP:SAMPLEPREP_SUMMARY            	to GC analysis and one saved as a backup.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Agilent 7890A
CH:COLUMN_NAME                   	Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um)
CH:FLOW_RATE                     	1 mL/min
CH:COLUMN_TEMPERATURE            	50-330
CH:INJECTION_TEMPERATURE         	50°C ramped to 250°C by 12°C s-1
CH:SAMPLE_INJECTION              	0.5 uL
CH:OVEN_TEMPERATURE              	50°C for 1 min, then ramped at 20°C min-1 to 330°C, held constant for 5 min
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Leco Pegasus HT TOF
MS:INSTRUMENT_TYPE               	GC-TOF
MS:MS_TYPE                       	EI
MS:ION_MODE                      	POSITIVE
MS:ION_SOURCE_TEMPERATURE        	250°C
MS:IONIZATION_ENERGY             	-70 eV
MS:DATAFORMAT                    	.peg, .txt, .cdf
MS:RESOLUTION_SETTING            	17 spectra/sec
MS:SCANNING_RANGE                	80-500 Da
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	Peak Height
MS_METABOLITE_DATA_START
Samples	M12A1	M12A1	M12B3	M12B4	M12D3	M5B2	M5B3	M5D7	M7A5	M7C6	M7D5	M7D6	M8B2	M8C1	M8D2	M10A7	M10A7	M10B5	M10C5	M10D2	M10D3	M11A2	M11A7	M11B2	M11B2	M11C2	M11D3	M4B1	M4D4	M4D5	M2A1	M2A3	M2B3	M2B4	M2B6	M2B7	M2C1	M2C4	M2C6	M3A2	M3A7	M3B2	M3C3	M3D5	M3D6	M1A1	M1B2	M1C1	M1C2	M1C4	M1C5	M1D1	M1D7	M6A5	M6A6	M6B3	M6B6	M6C2	M6C3	M6D2
Factors	TreatmentDuration (days):31 | ph treatment:high | DO treatment:high	TreatmentDuration (days):31 | ph treatment:high | DO treatment:high	TreatmentDuration (days):32 | ph treatment:high | DO treatment:high	TreatmentDuration (days):33 | ph treatment:high | DO treatment:high	TreatmentDuration (days):32 | ph treatment:high | DO treatment:high	TreatmentDuration (days):30 | ph treatment:high | DO treatment:high	TreatmentDuration (days):30 | ph treatment:high | DO treatment:high	TreatmentDuration (days):30 | ph treatment:high | DO treatment:high	TreatmentDuration (days):33 | ph treatment:high | DO treatment:high	TreatmentDuration (days):30 | ph treatment:high | DO treatment:high	TreatmentDuration (days):32 | ph treatment:high | DO treatment:high	TreatmentDuration (days):31 | ph treatment:high | DO treatment:high	TreatmentDuration (days):31 | ph treatment:high | DO treatment:high	TreatmentDuration (days):33 | ph treatment:high | DO treatment:high	TreatmentDuration (days):31 | ph treatment:high | DO treatment:high	TreatmentDuration (days):32 | ph treatment:high | DO treatment:low	TreatmentDuration (days):32 | ph treatment:high | DO treatment:low	TreatmentDuration (days):32 | ph treatment:high | DO treatment:low	TreatmentDuration (days):30 | ph treatment:high | DO treatment:low	TreatmentDuration (days):31 | ph treatment:high | DO treatment:low	TreatmentDuration (days):32 | ph treatment:high | DO treatment:low	TreatmentDuration (days):31 | ph treatment:high | DO treatment:low	TreatmentDuration (days):32 | ph treatment:high | DO treatment:low	TreatmentDuration (days):33 | ph treatment:high | DO treatment:low	TreatmentDuration (days):33 | ph treatment:high | DO treatment:low	TreatmentDuration (days):30 | ph treatment:high | DO treatment:low	TreatmentDuration (days):32 | ph treatment:high | DO treatment:low	TreatmentDuration (days):31 | ph treatment:high | DO treatment:low	TreatmentDuration (days):33 | ph treatment:high | DO treatment:low	TreatmentDuration (days):31 | ph treatment:high | DO treatment:low	TreatmentDuration (days):31 | ph treatment:low | DO treatment:high	TreatmentDuration (days):33 | ph treatment:low | DO treatment:high	TreatmentDuration (days):30 | ph treatment:low | DO treatment:high	TreatmentDuration (days):31 | ph treatment:low | DO treatment:high	TreatmentDuration (days):30 | ph treatment:low | DO treatment:high	TreatmentDuration (days):32 | ph treatment:low | DO treatment:high	TreatmentDuration (days):30 | ph treatment:low | DO treatment:high	TreatmentDuration (days):32 | ph treatment:low | DO treatment:high	TreatmentDuration (days):31 | ph treatment:low | DO treatment:high	TreatmentDuration (days):31 | ph treatment:low | DO treatment:high	TreatmentDuration (days):30 | ph treatment:low | DO treatment:high	TreatmentDuration (days):31 | ph treatment:low | DO treatment:high	TreatmentDuration (days):31 | ph treatment:low | DO treatment:high	TreatmentDuration (days):31 | ph treatment:low | DO treatment:high	TreatmentDuration (days):32 | ph treatment:low | DO treatment:high	TreatmentDuration (days):32 | ph treatment:low | DO treatment:low	TreatmentDuration (days):32 | ph treatment:low | DO treatment:low	TreatmentDuration (days):31 | ph treatment:low | DO treatment:low	TreatmentDuration (days):31 | ph treatment:low | DO treatment:low	TreatmentDuration (days):31 | ph treatment:low | DO treatment:low	TreatmentDuration (days):32 | ph treatment:low | DO treatment:low	TreatmentDuration (days):33 | ph treatment:low | DO treatment:low	TreatmentDuration (days):33 | ph treatment:low | DO treatment:low	TreatmentDuration (days):32 | ph treatment:low | DO treatment:low	TreatmentDuration (days):30 | ph treatment:low | DO treatment:low	TreatmentDuration (days):31 | ph treatment:low | DO treatment:low	TreatmentDuration (days):33 | ph treatment:low | DO treatment:low	TreatmentDuration (days):33 | ph treatment:low | DO treatment:low	TreatmentDuration (days):31 | ph treatment:low | DO treatment:low	TreatmentDuration (days):31 | ph treatment:low | DO treatment:low
xylitol	718	2277	1393	1455	2657	1180	1862	1316	1744	3711	769	638	1102	2849	415	1330	972	1966	1715	1021	1757	592	1306	1356	1043	1251	1735	1333	1736	600	954	755	1606	1526	1627	2222	1236	1256	553	1893	438	1854	1583	619	1680	5542	555	1198	1178	446	1517	1501	2098	1327	1430	3105	1198	2645	1059	1828
xanthurenic acid	302	1725	3864	1153	929	1549	1806	943	749	831	741	395	830	976	370	1595	612	795	722	644	5653	1051	936	740	445	467	798	689	538	1104	545	945	1617	323	1414	1101	878	1790	756	2408	512	7952	1056	315	947	651	519	606	703	211	3064	565	1054	701	568	495	1437	654	980	1073
xanthosine	48	74	448	371	178	209	282	180	222	479	103	85	205	207	76	332	85	270	280	120	504	71	160	260	70	223	125	153	205	76	191	228	290	154	269	189	296	285	139	632	127	388	139	135	368	349	146	156	240	70	202	217	191	92	240	122	349	391	112	142
xanthine	4395	13283	14886	14529	12566	21511	12770	11268	16209	17271	10469	6375	13043	18645	6560	16778	4500	12613	16458	6635	14575	7712	8607	11973	11814	11132	11440	15773	6218	6073	12732	10668	21983	6190	20476	13819	19125	10838	5884	20386	6923	11941	10170	9762	16157	8816	5833	7017	11322	4978	13254	9594	10590	6915	9646	5966	15577	10229	8151	11402
valine	1784244	551916	336116	511170	955982	402023	714056	665716	633018	441027	618962	1547767	1071591	443247	1731326	393336	1062219	480688	572426	1049047	507848	1253323	599703	301458	1078451	570272	714641	716095	470538	1203622	668182	1202315	583551	1606209	569286	712318	610003	696872	1312550	449393	1229436	702447	938727	1163189	677618	926920	1328212	772987	910208	1618455	811611	771519	760040	1238041	490665	1313424	542756	467185	804791	957659
uridine	2438	8094	10144	22842	9741	23719	20505	13864	14723	18765	9880	2680	9510	14572	2883	18640	2319	11258	17380	7428	17487	5296	10043	19999	6437	12659	21410	9732	18205	4402	7451	9472	19942	3397	19549	11923	16812	12198	8333	19854	4364	16504	6061	6450	13486	9245	3810	8637	12605	3133	14034	12697	12141	5125	11323	4112	22072	13143	8550	10397
uric acid	16132	27855	35538	39980	28977	54000	29642	33018	51331	44019	22030	23618	31135	60668	17733	46455	22494	45695	61116	29005	38269	28081	33567	38267	47573	29646	38117	37089	25590	32003	35306	27557	48089	19485	40210	38551	49291	30485	21407	40354	21314	23813	31651	25143	36502	35530	23373	28053	38610	28655	65761	44898	59068	24308	38943	27905	44835	41475	32964	41818
urea	82318	272495	343489	387381	176377	534059	352355	267207	307059	484997	215088	119307	207321	386667	112289	514788	76939	103421	332247	118344	200334	84348	264874	261970	153232	209151	259428	402705	192956	134645	207618	204065	349395	82125	407582	167011	295219	172402	109138	496527	174848	259545	185896	102985	385280	245436	112657	218646	247052	36272	531539	265171	292452	119464	189191	54445	376987	303658	174116	178130
uracil	4232	8521	10169	11286	4474	12749	10413	12602	11818	10098	7454	4643	14085	13513	5095	16801	6243	11786	8727	5065	8786	5583	5468	15326	5657	10877	11753	10493	9795	5150	7486	9212	7060	4128	11731	7418	11303	9830	5031	16964	8253	10548	7611	3782	11257	7357	4554	7762	9165	2889	13020	12437	9154	4873	5793	5216	9050	9045	9231	5295
UDP GlcNAc	1138	3455	3576	7111	2060	7590	5952	4423	2879	6687	3400	1482	3192	5276	1201	5872	1182	5183	7159	2295	5331	1969	3517	7944	2907	5274	4816	3466	7109	1961	2290	3132	5490	1091	5475	3408	5700	4896	1319	4639	1332	3512	2782	1671	2878	2452	749	2757	2857	963	4238	6217	6339	1577	4071	1722	5526	4851	2914	2518
tyrosine	2921604	1578542	293159	735516	1820669	781923	1405306	2224259	1294011	796519	4038931	2925017	2000252	693390	3113265	576038	3796243	608885	640995	4640789	652505	2302764	1055278	389487	3742393	869870	1770355	919098	1423895	3058264	1907195	2908875	975400	2425827	1159184	1494667	1109961	1395655	4384549	547018	3213504	1536577	2194989	4695324	861157	2931328	3171000	1258276	1471356	2198449	1563928	2885896	1531880	4212168	677041	3188231	1515504	526155	2994702	2209153
tryptophan	398737	227205	52684	88154	213190	102975	191562	194471	122434	93859	224869	384763	323105	103688	561962	122631	727574	88740	94247	656390	130789	330175	148990	78851	473498	157290	272144	150437	162227	795954	317331	494240	144231	572073	108703	152690	154533	220283	616555	105325	463699	414677	289665	638131	125553	340131	559451	190023	200139	651802	254004	362890	177878	627145	99964	521250	163392	79267	385137	378496
trehalose-6-phosphate	90	321	438	752	277	387	485	91	275	509	360	226	297	784	104	371	147	429	500	220	337	258	312	692	168	392	259	298	467	191	464	194	589	88	735	358	429	232	253	491	149	442	297	247	457	291	136	400	461	115	373	388	857	133	407	137	462	590	289	239
trehalose	8441	16031	8940	26685	6756	31638	39908	30025	11389	54058	171101	22044	13855	5051	22870	41054	36731	41791	20012	24474	91222	22045	25527	16230	16854	44998	30879	12016	43313	37812	10863	36363	27094	23485	60333	80401	17782	41253	35478	26445	20110	86580	37594	31582	9783	52765	21117	27510	62299	11659	33882	51747	25198	47282	11585	27096	33356	18094	25470	51600
trans-4-hydroxyproline	187487	1496583	802472	313538	551759	400368	363936	636444	762015	1035793	885783	711723	545030	1079279	193688	731970	625517	298257	430989	690221	2897965	1411745	1734745	1833665	706979	3541748	1470006	3535128	349213	751447	3029693	507226	529103	845383	1138808	1061387	519959	427909	287114	631822	492738	1440489	897627	343362	406167	642587	508090	741428	900174	274721	1519832	1051300	602582	454130	872364	443046	386197	567568	968202	449261
thymine	586	1061	1014	1594	1324	1461	1336	1438	851	953	1038	516	1103	1649	445	840	487	1983	1686	640	1044	882	694	2162	672	1375	782	1077	867	733	1462	810	1166	664	2365	1680	1395	1049	940	1129	1131	1611	1015	585	1320	1206	799	1053	1124	428	1304	1265	1434	471	687	737	1002	1439	895	862
threonine	652537	270516	77985	91304	208891	80551	165117	85237	204776	81452	65599	396485	461412	76971	707323	80635	752249	116941	122700	459800	99096	533560	137515	71742	435357	249212	337591	165265	97155	563940	172905	238986	94708	803368	103865	150981	102218	127944	336945	96622	578793	164730	366001	261960	91753	150722	394404	207211	169739	687535	100976	213418	68815	485807	99539	673279	97649	109246	290661	229482
threonic acid	1035	4387	2663	5935	1955	4874	2479	2304	5680	4472	2306	3407	4970	5402	1465	5268	1033	4190	8258	1327	4453	2250	3669	6454	1894	7132	5007	4784	3514	1266	4695	3123	3531	2674	4501	2092	5942	4227	2349	8135	2359	2706	3620	2829	5036	2710	2539	4025	2700	1233	5546	4556	3338	3246	3931	2192	4635	5922	1868	5241
taurine	1064382	3274673	3047334	4936835	3304011	5536517	2742595	2551402	2319098	3870957	1938337	1699350	1226512	6197762	1397866	4129450	1460288	3554453	5113442	1032403	3423226	2526857	3001824	4418637	2353648	3403914	3450120	3239703	2458375	1264223	2371600	2816402	6421400	1896500	1396956	3657386	4199336	3433353	2888453	3023936	1367295	3856617	2594889	1819793	4337398	3819752	1425446	2982103	5840953	620269	3776257	1476780	4491595	1099703	2843147	1542620	4081481	3991048	2211196	3389318
sulfuric acid	148	558	488	938	1240	490	1685	457	292	328	234	243	430	321	729	524	154	299	1396	268	1054	220	694	255	375	243	193	127	575	694	425	931	1127	345	1512	1190	462	356	825	517	197	504	719	450	850	757	659	635	549	243	629	296	1043	307	724	822	742	193	138	793
sucrose	29	121	316	160	79	96	1073	96	143	131	59	28	366	335	22	238	35	273	216	102	286	72	46	44	91	22	56	263	173	14	182	141	489	122	224	104	124	210	42	347	52	35	41	83	434	84	83	29	210	62	185	161	312	87	289	23	164	134	30	100
stearic acid	61321	198833	502194	422291	150752	243384	189636	165526	224752	282325	185632	87565	260655	392718	70795	251675	95425	212965	260093	122011	378590	157731	275026	221789	152127	191706	261037	219497	189078	121430	270685	163260	236576	95120	204211	228235	266670	196007	187600	471282	97860	243139	167507	125426	325486	143906	84769	162095	222938	61241	229986	252331	208031	104673	189575	90961	308170	294391	213335	162508
spermidine	726	1810	1308	1971	2117	1028	1666	1360	1910	1127	852	787	1663	1133	1140	2440	814	1479	1593	1059	2350	477	1698	1841	1060	1710	530	1795	1029	961	1616	1213	1776	808	1908	1038	1859	1506	726	1370	524	2344	1290	1061	2056	1303	1110	1242	771	697	2364	1358	1587	1085	1618	1105	1173	1721	1165	1515
shikimic acid	4841	5464	3255	14953	6619	10590	6227	13895	11322	11898	3119	3806	5035	9426	4104	5314	2475	3584	8179	3864	4795	3992	3814	11655	6345	8474	4043	5296	13357	4161	6876	9070	14439	2515	10269	2963	9306	3490	3571	6347	3889	3608	7579	2306	4326	3963	1885	4963	5055	1614	4626	9824	11408	3234	11713	3983	12816	7703	5538	9033
serine	368302	434482	646991	482277	244582	447349	401395	326591	646051	381967	374188	290746	232016	416383	430477	585666	415966	489043	250448	205417	633339	243120	360251	279042	290104	523341	285148	225922	218032	199582	364987	463868	665905	213980	380806	404014	351961	458355	180624	780467	396703	407817	255335	202746	822405	277975	354202	162164	186596	272952	681752	357687	339025	189997	260274	182885	520722	664247	244406	258285
sarcosine	11742	35144	83713	58190	54411	55194	39616	25217	30301	30365	37127	29938	33401	89083	11749	42451	22129	44273	63310	28912	52923	17651	46562	57182	27694	60285	40634	32640	30542	14244	38992	27901	64140	28708	38602	52899	25802	32102	16124	46825	18514	52406	33253	15005	55478	42361	17537	63265	69166	10965	67479	37877	67618	20245	49773	22276	59519	83437	26892	31036
saccharopine	1633	774	964	448	569	683	506	502	849	882	483	814	559	964	748	931	558	919	978	583	589	857	1229	969	544	1120	461	1072	1165	381	763	553	421	521	968	609	570	824	423	929	471	618	630	301	794	581	1028	662	374	828	837	870	1258	591	553	317	748	1043	570	861
ribose	3383	10555	12402	7665	5137	11469	10034	7871	9378	9658	8883	7465	9884	6627	6433	7371	6725	9927	9721	6120	8946	4014	5992	9357	7517	10215	7707	9493	7850	4465	7847	7655	7884	5545	10013	6707	15030	10420	4598	14279	7789	12300	8219	6709	7582	4477	6634	6235	8015	5628	6751	10263	6185	5495	6807	5830	8281	6514	7671	6973
raffinose	168	296	518	492	358	799	428	671	297	288	556	165	245	269	178	448	517	357	325	270	1355	259	1349	610	689	386	588	205	933	631	215	458	449	236	359	1026	165	486	306	367	267	770	397	408	237	431	133	581	722	441	277	572	593	185	790	130	485	549	456	112
pyruvic acid	1370	669	1831	262	2004	1311	1902	897	615	1231	784	369	983	1598	1457	2009	997	1618	214	1198	1517	952	1091	1397	1125	968	886	1381	965	1110	670	1121	176	118	1947	1308	1175	1471	545	1232	673	1514	549	165	1221	1024	775	957	2318	307	1901	1133	2266	482	598	807	1740	2241	1358	1016
pyrrole-2-carboxylic acid	17299	21791	11340	17730	3768	4897	11710	30835	7812	21159	14466	16718	16965	20134	13871	7655	7290	33006	30077	12719	17067	15744	8582	17719	7271	24304	13706	20520	38413	12936	19807	15639	7907	9571	19354	9979	27312	18137	5341	14388	16752	10118	14899	9328	7597	21045	10521	7626	11467	17825	17005	18170	12483	9386	5774	8619	8817	16421	17970	14354
pyrophosphate	8427	33072	18318	81011	23482	38913	38637	48358	27816	51985	14774	15907	32292	54186	11887	42502	10997	38641	54017	19312	39403	20295	28443	56670	21387	40851	43436	34067	57209	15890	32289	29893	42125	9539	39603	26008	47881	38690	13769	52873	10933	26142	22887	11489	45381	23097	12891	22168	33673	9035	64581	45757	52400	14248	26493	9976	45749	61037	28986	31014
putrescine	35761	38310	17187	48534	63171	64558	13478	25873	41249	103785	17605	61259	44832	95065	50418	156079	40482	170099	100156	31352	54247	40281	91114	41140	15494	76190	38835	55163	57716	21113	24398	77564	121940	45780	62620	8226	79096	95165	29966	34507	36553	43139	48259	21201	52421	33968	30151	46321	77121	53575	97544	19688	50830	68903	13851	91614	27105	61779	46558	77289
propane-1,3-diol NIST	427	1307	2977	2078	1206	1180	1813	1213	1639	1760	790	756	1644	1669	531	2259	337	1674	1920	766	1675	804	1105	1516	1067	1144	1274	1119	1604	583	1340	1226	1742	605	1517	1129	1734	1521	209	4237	628	1325	782	962	2513	840	614	616	1075	277	2279	1559	1600	655	1457	650	3108	2461	915	1265
proline	3090673	2196289	1427339	577754	862761	444067	2918921	4181499	1015384	3222889	2461080	5128080	1364314	467139	2081699	305866	1199706	2671036	5302894	2233908	1144952	1943267	1149331	1330629	2363447	3134886	1195852	1129777	6531388	2212736	1970281	1099444	246691	2962315	2550601	3133905	2998293	2014291	1465280	578485	2461453	855357	1850817	3699575	280302	2471416	2434342	3253090	1804078	3866185	432481	1682184	1149459	2154203	2536355	2794034	933406	1901836	2532550	2554372
piperidone	143	87569	534	18830	712	16618	347	462	186963	537	366	79650	5549	941	611	782	183	382	17853	258	334	963	836	5638	366	2021	6189	852	1029	160	9884	2274	917	154396	31431	528	19984	524	15996	35362	7827	499	33436	77276	1195	328	213	2162	1143	182	798	1877	1072	1922	16445	235	889	902	458	3690
pipecolinic acid	1208	33405	3993	9971	2609	6842	1147	1578	13311	1210	1153	26037	10972	6844	2899	1725	1226	1413	3314	4461	1721	1680	3945	3710	1199	1335	9352	2029	2266	3497	10671	8315	1446	45589	5652	3786	9644	1191	26960	10678	7282	5491	20036	15660	4655	1153	550	9116	1429	1729	1094	4148	2556	2627	8150	1064	1366	2156	3288	4227
phosphoethanolamine	2031	5366	9628	5602	3104	2659	7949	4248	4755	4956	5899	1382	7437	15028	5245	23718	22274	1190	1770	7590	20532	5709	5985	17358	12847	10645	24034	5121	3477	12340	5272	22217	6332	3954	8713	14050	4816	8184	6156	9552	2894	9826	9639	629	8174	2427	4410	3649	5118	1361	11021	6035	7356	10789	2226	6228	5474	12255	9984	2856
phosphate	5159	12642	16957	22617	15576	24924	17041	15171	11625	19725	14481	6194	11693	28191	7018	31166	10025	20146	16100	11750	32091	11503	13837	30754	12599	19096	29240	13375	16321	11638	16648	15896	18977	7286	27105	21303	15003	14177	9908	20001	9592	18399	12046	6315	22036	11774	9748	12453	13515	6461	21875	16736	24084	10789	11391	8959	22807	21161	16429	17327
phenylethylamine	25734	50067	58668	107939	84107	108529	72168	84351	32230	75201	41373	33271	46769	75068	35542	117106	15786	59178	60263	25347	55342	48951	44336	136584	35017	38181	95006	72455	116247	34209	47048	69364	110489	44004	102117	57697	47866	40471	24116	123420	47460	52952	109281	27066	92322	93316	25289	72719	104012	31884	66554	71901	96989	75692	86165	33124	44907	82905	72318	59875
phenylalanine	1271404	496055	109780	252380	531296	250685	394290	485293	354090	310499	431634	1006164	699532	240727	1754307	275474	1792621	300031	291345	1335081	243186	912687	356602	185461	1267809	417306	590403	347420	408352	1775180	565774	871480	329397	1100894	298911	307388	338643	426075	1480077	288568	1369267	378778	663583	1527894	312539	654794	1535806	421066	413981	1504596	467541	711193	367907	1492851	234089	1005516	338247	216401	774038	702487
pelargonic acid	1930	3965	8776	7141	4347	4472	4692	4736	4760	6222	3791	1979	5747	7298	2476	7330	2454	6243	4322	3002	5527	3605	6132	5118	3264	4983	6994	3756	4884	2027	4969	3061	5302	2265	4886	3020	5614	5570	2530	11154	2925	4476	3973	2365	9668	2616	2367	3647	4689	2058	6100	7600	5622	2360	3199	2121	7577	12267	5303	3650
pantothenic acid	900	2866	2198	3819	2139	2073	2240	2156	3183	2130	2016	784	1745	4226	972	2978	1209	3969	1416	1536	1822	1650	2345	1160	987	1327	2297	2025	1565	1400	1265	1187	2093	747	957	2049	1656	2580	992	2293	707	1389	921	914	3412	1741	913	1164	1517	980	3257	2080	2648	1137	1118	945	2612	3156	1841	2740
palmitic acid	17025	54847	139905	115331	50837	71805	54268	48864	61009	73848	52826	24083	69300	105772	20181	65493	28002	62460	71335	33881	102345	42332	80277	62802	41723	53248	72107	63318	51623	34404	80181	43808	63789	26857	60242	70119	72698	57049	51539	119707	26680	69715	47926	32702	91720	39352	24633	45755	60365	16922	67361	70648	58088	29127	54020	24688	81200	82134	59571	46733
palatinitol	155	390	362	641	331	789	546	501	425	539	235	183	514	468	192	1319	175	431	587	225	513	281	423	628	309	667	457	326	845	224	296	633	899	210	527	348	347	449	398	1170	268	708	639	279	582	426	207	391	380	176	706	270	552	317	585	144	563	652	346	345
oxoproline	1324128	1663696	1826952	1397226	1423756	1409032	2420595	1729142	1364826	2034326	1784661	1177726	1557640	1427020	1283601	1122503	1754267	1905149	1828825	1599555	1374774	2214820	1659556	1600076	1788693	1943500	2285229	2020593	1790083	1308358	1795229	1974013	1073088	947416	2413441	1523544	1874916	1654314	1094141	1323493	1967872	1051710	1493096	1341765	1186957	1447710	1732719	957314	1412745	1403759	1509048	1714422	1523219	2243604	1497954	1455724	2488481	2159058	2201017	2081996
oxamic acid	1403	2327	2107	4394	1550	3094	4366	2946	3322	2946	2626	1266	2248	2593	1686	5304	1697	2211	2029	2027	3639	1961	1695	2732	2233	1903	2509	1543	1810	2099	2430	3585	3594	1414	5376	3467	3285	2799	2537	3025	1806	3762	3147	1447	3018	2392	1707	1651	3080	1161	5289	3080	2541	2323	1697	1791	3688	2504	2187	2550
orotic acid	4240	3779	1717	15883	8548	17711	25346	7879	6564	8441	10061	4850	3253	12245	10099	12243	3758	5504	3841	5492	7567	4748	3062	4024	4199	1870	4780	3505	1604	10131	8527	12242	20456	4819	27192	14814	6970	4175	17844	3757	6895	9832	11634	5564	12929	8721	4538	6185	10624	3104	22406	5023	12579	7186	4519	6962	6651	2344	7547	11351
ornithine 3TMS	646404	2538093	2351247	2626154	2377557	5605942	2359045	1945821	2545783	2629596	1871175	1110791	1602465	3637053	838425	3259671	717273	2611298	2209192	1302710	2384813	997479	3148281	3947740	1252984	3137272	2103137	2848268	1671202	1581930	1625171	1541836	3386635	843777	3387136	1999855	2130512	1265030	687330	2469964	1496259	1492928	1932122	605948	2867087	2051279	1063051	2563724	2035803	623393	3405432	2032515	3927697	1061905	2415505	1132038	2138424	2157540	1696316	1737543
oleic acid	519	1326	2704	2306	1196	1690	1638	1430	1660	1728	1023	712	1770	1707	575	2031	769	1632	2322	791	2053	887	1360	1446	1023	1566	1486	1656	991	665	1009	1317	1857	767	1720	1323	1826	1634	981	3113	741	1717	1249	818	2597	1451	699	1124	1307	456	1882	1827	1500	756	1376	733	2194	2399	1170	1276
O-acetylserine	1053	3296	6146	7390	3276	2766	4745	5643	4031	4661	2462	1385	3657	7281	1709	3464	1814	5745	3423	2352	2106	4324	3634	4603	2705	1733	6735	3888	2593	2682	3237	3688	4118	1519	3231	4981	4191	3040	2025	4924	2080	3340	2600	1798	5638	3037	1472	4608	4220	1556	4211	4049	3348	2382	3011	2986	4957	5698	4040	3855
nicotinic acid	10666	55110	39761	41954	22372	35659	22439	38683	39219	27572	27519	14287	45595	50655	12750	86264	20085	31071	30406	24038	42558	21624	27034	68839	15475	56908	47460	32852	38323	21691	21618	29111	30202	11628	34872	29545	33741	23705	8206	83398	19493	35366	24355	12865	32544	21011	6342	26281	32743	12815	51154	42782	37605	20808	28441	19371	40505	33899	46078	29232
nicotinamide	673	4535	3412	5400	1681	2195	2375	5219	2778	1497	1841	865	872	3618	525	3722	2985	3303	5559	2958	7296	2830	1959	4651	2423	3802	5381	2236	1135	2211	2055	4230	2416	487	1700	4456	1467	1604	1086	8582	910	1382	824	896	2901	2049	672	1327	5005	606	2233	4277	7504	1845	1571	727	6178	2101	3183	3386
n-epsilon-trimethyllysine	1158	1052	1290	1713	1892	830	1161	891	1013	1661	606	884	1671	3176	1239	804	1462	1274	1692	823	1304	1276	1323	1098	1314	1045	1155	1085	973	1208	1348	831	864	1319	1440	1215	857	1152	1322	1047	1583	1432	1064	350	1338	1095	1018	1086	1293	1616	1729	1794	1731	1358	1166	796	1280	1351	637	1786
N-carbamoylaspartate	892	5896	4861	3226	6824	3169	3560	1624	5893	2881	2153	1150	3445	3026	1075	4323	2259	2153	3032	2149	3520	2548	3887	5220	1493	2812	3006	2318	1848	1731	3523	1909	5034	1711	3839	5743	3163	3980	2801	5901	1548	4149	2941	1925	4855	1626	1968	3175	1644	976	5075	2991	2943	1790	2720	2398	6751	6438	2446	2861
N-acetyl-D-galactosamine	207	344	592	420	567	1154	1830	472	421	562	136	312	674	5775	391	512	141	365	939	236	608	73	463	420	1533	1548	4248	290	549	180	410	2070	968	1250	353	351	1534	708	288	5098	236	483	482	244	605	341	192	40	3046	104	3094	891	1073	1934	2611	238	1185	919	2405	148
N-acetylaspartic acid	1073	1632	946	1837	2970	199	274	672	1038	1002	1611	994	3811	2544	1164	2742	1550	1643	1354	2002	2878	1828	1056	277	1101	1150	3809	1531	184	1836	2402	2584	1476	1471	2040	2100	945	2406	2144	2011	755	2027	2111	409	2518	2796	1944	480	2943	1197	3028	514	1412	152	1150	2155	1908	1962	2551	720
myristic acid	354	1051	2142	1924	1039	1283	930	772	1152	1168	848	521	1268	1569	421	1200	581	1276	1428	644	1643	752	1297	1150	697	1076	1272	1271	802	538	1338	951	1236	453	1260	1190	1314	1075	740	2428	523	1486	967	543	1956	703	618	753	1175	314	1178	1401	1117	548	1027	421	1629	1490	1029	988
myo-inositol	15779	47069	80016	85993	45202	68912	68417	40539	63292	65592	34538	15648	42449	78399	15763	73899	23800	77673	59757	21327	53442	26232	47915	69104	29580	63268	48871	41206	33987	13676	52794	32236	85454	13896	56875	53987	49556	47354	23669	94491	21236	45899	40750	21614	78941	35929	22980	35464	43472	14277	87719	49812	65420	19087	37780	18985	67433	90042	37249	53255
methyl O-D-galactopyranoside	592	2386	1272	2681	1939	3053	1515	2005	1663	1632	1005	1053	1597	2659	504	2928	729	1715	2295	976	1846	1220	2012	2324	1328	1625	1842	2273	3152	814	1399	1780	2341	1338	2310	1842	1436	1729	1024	2972	1398	1697	1926	763	2395	2589	752	1570	2140	687	1682	1806	2076	1340	1765	767	1515	3110	1561	2067
methionine sulfoxide	86069	403634	134473	235483	216434	331745	69525	137622	661552	125738	141056	186321	238195	210229	153508	283502	151355	208690	127813	156671	211204	168370	226370	267267	100598	257203	281312	168010	155224	209788	263473	169155	146782	241158	486480	190501	359630	120332	221029	482118	165508	218110	359167	176085	210899	98388	145233	173530	182500	96386	228255	221328	237743	200659	195701	154187	202205	191296	197336	218838
methionine	1658036	2588616	1141444	892174	1967910	523105	1532723	1184084	3516709	1961967	3232773	1468975	2063413	641362	1943101	3078447	3324500	2701440	243617	3197660	3735253	2161042	2587074	1764853	2170675	984867	3808219	1783850	2235267	3059502	2309754	2595118	687113	1501581	1684999	2240502	1464496	4136795	2515146	2924741	1771694	4263585	2434192	2270864	1109357	1315537	1739581	2759281	1717742	2251018	896563	3035469	2801770	2606962	1423309	2304779	834401	426684	3150657	2135496
methanolphosphate	30394	133650	113520	159499	47424	94083	104500	94290	93415	131766	60616	36918	89028	55184	28343	97247	40598	158572	133547	39575	94180	32769	68577	85599	42484	63099	54859	58311	93779	38059	75230	56272	108920	32033	113692	46393	85175	104514	31277	183834	47826	48727	53109	53132	97136	44739	15510	32423	76758	30076	39266	140865	129279	24728	78906	32919	87792	80358	46512	57114
melezitose	100	310	453	407	129	386	642	404	154	444	347	94	208	223	129	346	497	405	422	116	225	497	347	277	382	283	547	163	860	404	316	259	205	219	373	249	283	341	261	497	177	439	274	174	273	269	144	94	528	335	368	681	295	323	160	164	242	327	668	358
mannose	746	2136	3070	2664	1598	1829	2340	467	2065	2678	2332	2141	1973	1649	1420	2091	2498	2736	817	1460	3273	1333	3807	1501	1115	2072	2057	868	738	734	3107	2036	4613	2247	10984	2704	2543	4036	1236	1070	1307	3506	2300	2067	2066	1149	556	1141	2860	524	1511	2271	2544	2057	2224	2997	2778	2010	1757	1955
maltotriose	15406	24509	15510	28115	7333	16477	62045	71236	6447	21636	42377	16322	11820	11623	12512	40445	45783	25089	14945	23197	119375	54012	35534	47033	51591	23186	52204	12471	116273	58635	23803	34089	34518	17546	61892	35611	19488	38192	28405	18660	18297	51194	29287	22760	8820	37205	10279	18518	48048	46326	19465	76085	48668	35480	18322	21182	15428	26759	52767	38288
maltotriitol	65	406	306	486	239	237	197	586	94	263	417	169	238	281	158	382	156	296	383	158	662	288	403	405	324	469	398	186	531	127	357	312	867	274	671	259	299	449	163	426	51	543	401	136	304	307	121	387	568	151	282	345	498	331	355	238	145	408	318	400
maltose 1	73985	92813	65636	123248	56458	125547	245944	253514	43549	105947	208569	86653	70726	59963	79198	201119	144439	174006	98378	102826	445458	190344	247843	153663	207554	179973	185384	57667	318201	184334	124415	168889	215934	91911	326090	186386	81014	222992	172976	105248	79891	430063	141042	132481	40948	255629	99982	106998	311005	148450	128235	275329	203532	233194	148540	109410	104806	113696	218915	209979
malic acid	15009	19570	22496	19674	25516	22634	30124	19595	21145	23104	17797	17436	15336	28770	19179	28419	21781	34677	13317	17345	25706	16718	17337	26151	18720	24255	19899	24178	15933	14453	21491	20107	22067	14889	36490	27840	14836	21203	16861	16505	18446	14139	17140	17113	17153	15179	13934	29410	26203	12292	40992	22634	26065	13028	20994	15374	27712	23014	18262	26113
maleimide	9173	15956	7370	24481	36659	27770	24352	22942	32973	26352	15417	11629	12638	16609	15352	32366	5421	21621	20725	9656	17121	13354	20097	22429	8276	13777	18395	17658	18251	11974	22523	14850	41353	12372	28103	22325	16993	21016	20336	21191	14450	14488	29547	14937	28941	21809	13475	14316	21293	10951	29820	13014	26508	11597	21306	8398	30061	16729	16455	32593
maleic acid	4163	6420	5736	4234	3041	5636	3594	6037	5017	6701	3020	6653	7136	5298	4291	3457	2703	9591	8427	3076	5483	3809	3689	5855	2826	7143	6672	7532	8332	2399	4760	4199	2546	2692	3119	3262	7511	7454	1835	7318	3008	3143	2941	4069	3764	4939	3925	3155	3075	6595	4968	5875	3883	2602	3190	3022	3778	7185	4698	5909
lysine	1944377	21760	302890	436769	1472821	463690	655248	863841	23626	837633	495612	377781	1082398	577727	1055592	900223	384174	928042	772268	571626	687260	622767	1157792	408087	760027	747273	410235	892058	347748	1332916	647079	382126	1278964	422126	429339	659735	228142	744957	690479	244947	642854	603188	504065	7008	966687	1074457	2300396	692500	944528	1724952	774351	585110	771188	1120003	332338	1860766	832003	621423	603754	997378
leucine	3183495	990423	396785	765333	1772215	638423	1057918	1227457	1035507	930644	942389	2493900	2728607	703361	3349029	902169	2117297	903737	1049106	1740598	818895	2484437	999480	601937	1950097	993175	1383321	1078984	630767	2589487	1222670	1659824	1273180	3971343	808919	905276	836748	1011437	3001748	790425	2278979	1092162	1883787	2504389	1068159	1632750	2394243	1093717	1380808	2417201	1313743	1086492	838278	2497509	737293	2651398	939071	708390	1433990	1718653
lauric acid	819	754	2706	2698	1676	2229	1373	2105	1969	2533	1167	886	1540	1716	631	2473	1147	1700	1229	1484	2442	866	2049	1722	661	2094	3461	2191	1766	854	1729	1793	2142	1437	859	1191	2164	1199	1667	4004	746	1380	826	1255	2135	1241	643	1768	2077	356	2538	2649	731	1452	1635	737	2271	2583	1109	1853
lactose	164	1013	716	859	470	747	3688	1460	429	677	406	345	595	800	163	7023	533	521	362	550	3882	473	951	1707	540	240	504	769	3414	416	521	1016	1406	685	892	595	714	1168	177	1105	407	495	391	1263	730	858	229	540	1212	620	617	436	657	773	972	301	1049	888	1348	571
lactitol	243	422	405	465	444	526	659	856	513	563	528	511	531	588	124	140	419	548	506	392	1514	473	920	841	958	792	868	344	945	401	707	1162	722	503	1886	619	792	676	493	741	505	1251	747	335	432	173	321	475	335	19	664	1225	797	573	233	100	496	561	407	883
lactic acid	2039	12300	20902	11371	18994	5721	7470	8017	7801	7357	5156	3778	6661	14607	2816	8483	4593	31566	6907	4191	34748	3749	8446	8384	4656	9119	8149	9138	8261	2918	7311	7876	10725	3266	9146	9533	8190	10993	5192	14650	3031	6084	5221	7594	10503	10361	2498	8672	11244	2399	14943	8868	12197	3459	8612	4406	15995	12059	6191	5702
isoxanthopterin	237	497	607	1411	631	657	552	512	704	695	448	267	540	912	283	424	296	577	570	283	581	397	681	794	465	675	615	352	731	396	543	585	707	292	686	706	859	710	360	735	471	1064	545	326	861	451	234	279	867	197	674	565	766	303	429	430	515	733	343	695
isothreonic acid	520	1730	958	2425	1215	1646	1336	1045	2512	1483	1111	801	1354	1871	594	1891	322	1653	1198	833	1858	930	968	1670	1151	1122	1741	1350	1152	954	1326	963	1161	745	1595	1522	1516	1086	958	2037	931	1442	1363	984	1249	921	576	1489	1302	532	1635	1525	1546	919	1345	692	1313	2108	1235	1290
isomaltose	877	1836	784	1809	1590	2174	2135	1925	937	2160	2179	990	1059	1993	1304	2336	405	2001	1838	677	2111	1157	1493	2695	891	4186	2843	1071	1069	437	3308	1839	5258	2023	5765	1923	2419	2296	368	2137	932	2988	3062	1576	1185	4559	877	2331	2576	693	4300	1412	1431	1440	1371	1602	3118	1399	1469	3600
isoleucine	2210888	462677	148977	209926	674852	187836	390742	499895	257559	227938	352539	1566247	1313085	219853	2205394	223229	1366669	236059	294573	1112373	231409	1370771	289791	152697	1052170	348398	594066	428776	323162	1599309	516096	1006335	294991	2504604	303249	316984	368243	389545	1949849	240308	1394746	471550	848620	1511788	315887	767416	1455113	488412	628767	2165944	540957	648514	315638	1518236	222273	1812164	304249	199580	681901	753787
inositol-4-monophosphate	146	285	415	522	424	374	400	472	411	515	324	194	342	740	142	816	250	402	401	311	458	160	388	566	282	476	622	498	466	333	531	483	476	222	568	440	344	523	294	967	233	438	361	172	401	627	197	404	582	128	1067	412	678	283	194	215	620	726	404	448
inosine	15357	43918	79194	48792	33981	65372	61161	47819	56317	61386	85146	18190	63519	42384	15493	70333	15539	63271	62645	33747	80461	27922	41504	47714	22004	61977	60241	45463	38396	20906	45715	40943	87138	23830	77383	67108	64091	68370	18271	150480	29106	95828	65071	32635	77496	46668	24416	34608	49164	15447	66516	33741	33881	25518	45617	23714	80610	53134	41990	42053
hypoxanthine	7075	22611	33671	32500	20820	43997	23579	23643	43622	36855	19714	12676	23665	40990	11338	37726	9592	40482	45625	11684	24964	15669	17048	34582	29538	29752	25637	40865	15526	9379	27680	20641	39361	7675	39180	19700	36004	19472	8187	44658	13030	18820	17350	13267	43683	21145	8762	15636	24845	10391	30252	23993	29578	9476	22896	10019	34528	28922	19587	24817
hydroxylamine	41647	138379	287959	237936	122010	161520	170130	163206	182126	196104	59275	74707	190313	157537	63542	216647	69702	166910	240414	77561	169109	94641	125335	206483	62657	149272	119453	150093	179024	64992	154818	135008	176579	80992	198714	111336	212340	195798	92507	377411	65639	165930	121382	78525	327093	89587	76612	101422	152915	40207	219653	193171	155420	82941	100861	73043	296970	234600	89366	130423
hydroxycarbamate NIST	10068	14471	23110	23806	7764	9725	19199	16556	19764	19681	7613	7324	31299	19434	7369	22958	8729	19291	25174	7553	19636	10750	8989	13553	6293	20282	17394	21840	14866	6758	12999	17528	16074	5564	14777	10147	27121	21811	14457	37785	7986	16487	13222	11810	29117	12404	5703	8681	17309	5687	23930	35288	14505	8120	10662	6382	26487	31077	12288	14282
homoserine	217	1205	1348	1172	759	1025	948	527	992	999	992	331	1829	943	490	1285	555	1107	945	623	1039	443	685	1268	747	465	1322	796	875	521	4204	1045	1137	748	1255	924	891	1407	720	2869	457	1479	927	611	1576	502	120	908	746	396	1279	1281	1146	463	1057	555	412	1413	1127	552
homocystine	673	1385	875	1091	690	750	938	512	1360	1247	934	618	1685	3606	620	1398	698	1910	1492	982	2670	809	1219	1771	772	2114	1433	1609	1121	1039	1233	967	1408	617	1209	1060	1330	1462	919	2096	592	2357	1165	712	1841	1361	936	1570	1277	675	3700	1409	1199	690	1447	841	1513	5626	1382	1022
histidine	172736	221498	90630	175593	258694	216117	321414	190480	592629	257399	244286	334194	265128	153937	274618	148565	309434	147574	159710	301269	271678	265112	209516	151559	238813	214247	157122	138516	163088	271610	255228	455749	270953	269967	257529	303430	229252	449785	291499	141975	293906	264305	201072	277460	256676	240982	120472	160356	90577	332207	168039	244376	209651	290913	121870	102548	183348	178504	327473	233210
hexuronic acid	64116	826	463	1202	1186	1692	673	744	863	1189	760	414	899	1363	1152	1006	687	1467	838	505	1066	884	878	934	544	549	1071	1034	788	459	969	395	744	457	1505	1079	704	836	907	1755	456	1006	574	510	1545	843	489	791	1221	335	988	817	1310	669	832	694	1009	1007	963	747
hexose-6-phosphate	328	1459	1474	1762	1016	984	1227	1316	1508	1385	1674	406	1003	1690	456	1773	561	1515	1396	1040	2486	792	1299	1673	989	1341	1804	1177	1176	791	1588	1008	2153	544	1983	1528	1280	1562	799	1940	478	2136	1182	839	1908	958	527	938	1522	457	1911	1254	2151	693	757	558	2328	2378	1091	1455
hexitol	530	6826	4707	2059	2186	265	1875	1017	3594	905	968	780	2457	8789	574	2670	2706	730	8902	1685	3417	1563	4151	2243	1568	4638	2372	2664	6285	836	18592	2266	681	1869	1354	2641	3005	1127	1919	8017	1106	974	3267	2718	978	1160	1155	1705	773	103	2675	1633	1242	463	2946	1518	5150	3542	3295	9312
hexadecane	10056	24396	29198	40869	20799	29324	22251	70779	15754	26188	11813	19167	20849	60216	12158	25852	10179	28981	32006	20058	74076	22357	30282	23613	13880	43599	105781	21150	76638	13662	23967	15044	25596	42534	40943	22504	29333	82403	12603	50200	17863	19771	68714	18390	49569	14880	20023	22044	27566	12699	29622	32459	40808	21279	49648	12694	32293	37353	85680	25057
heptadecanoic acid	984	2898	4044	1993	1740	2100	2008	2464	2924	1345	1882	1181	2168	2803	917	2163	653	2161	2350	1270	3949	1031	1736	2643	1426	2051	2012	2484	2593	1277	3751	2392	1949	1555	1584	2194	3734	2783	1686	4081	701	3730	1354	1783	3460	992	932	951	2305	1073	2124	2996	3198	852	3127	977	2988	2740	2018	2033
guanosine	1466	5731	7263	6704	4305	5502	6512	5669	7329	6422	5161	2022	7761	5662	1469	7665	1668	6273	6751	3902	9190	2936	4743	6343	3120	7037	5584	6395	5993	2325	6327	4987	7287	2849	9171	5757	7820	8017	2896	8893	4081	12078	6791	4276	6979	5914	3016	4160	5341	2375	6846	5474	4853	2833	4701	2348	7237	6901	5101	5488
guanine	4428	9163	16570	21417	13892	21832	11256	10316	26361	18440	9480	7040	9294	27446	5065	18413	5728	24703	22046	8727	15951	8036	12344	13251	19599	10887	12626	13868	9153	6035	15542	11944	21391	4158	15588	13584	19877	10460	5632	20592	6152	9603	9506	7430	22671	10535	6128	8976	14014	6876	18257	16147	18740	7093	12034	6699	24621	21140	10673	15127
glycyl-proline	7610	8467	2509	2766	11809	5958	2713	7609	21083	5696	4520	7158	7773	2627	10295	4646	6420	3843	8128	3271	5125	2855	7729	3220	5909	12165	3595	3185	2072	4776	10103	8082	6608	5032	7452	4800	3829	6547	6556	7282	5284	2385	8784	9007	5697	7442	3429	4894	3356	4365	5431	4993	4670	4495	4444	3908	6487	5292	2050	5303
glycyl tyrosine	1613	1874	2071	1334	3053	886	1590	2001	3317	1322	1316	1347	2064	1819	1178	1826	685	1303	1955	1431	1996	764	3746	2192	1466	2316	759	1562	1513	1464	1653	1220	1364	1326	2723	2068	1301	1097	1066	1061	792	2545	1688	1595	2623	2276	2560	1947	1070	870	1783	1778	1756	1212	2764	1060	1605	2631	1204	1210
glycolic acid	544	4945	2258	2657	916	1332	1704	2436	1862	2142	748	848	1997	2117	304	1444	313	2352	2536	938	1990	572	974	3077	844	1670	1102	2211	2942	1012	1946	1597	1068	895	3417	1349	2111	1487	467	2881	1025	1400	1715	716	3430	2051	417	1189	1695	473	1702	1910	1967	677	1077	951	1727	1941	2023	723
glycine	735278	2772068	7380569	6337949	3756077	4360016	1896561	3470787	4827587	2451451	2219814	1515890	3005010	3709552	1317367	3910926	1963050	2796038	2305965	1411904	1152238	1893250	3123681	3867714	1933407	799780	973854	3967073	3001848	974172	2483660	2313403	4048651	2305629	2961998	2284360	3761076	2709711	1660902	6268537	1811783	3340534	3191498	1412802	6787688	2758465	1289796	3849398	2414776	1083172	2649275	1883912	1542876	1045661	8109068	1411838	4923117	5619129	1038736	1612280
glycerol-alpha-phosphate	3704	15801	16982	26267	19936	32420	18777	17436	17507	15644	9825	4830	15096	41206	7139	22705	9076	14647	13745	8688	22362	8051	16082	31985	10576	16307	24209	23537	15443	6971	13634	20733	25316	5070	24323	18357	24290	15472	9738	22852	6284	17044	13558	4405	21175	16426	12746	22894	21457	4190	54559	20550	30995	11304	16585	9621	27348	29093	14564	19343
glycerol-3-galactoside	355	1111	918	1368	761	1376	1254	897	992	1180	1224	335	1032	1138	613	1503	608	1125	939	545	1217	635	1116	1125	780	1207	1503	1068	762	567	1759	619	1228	719	2455	1235	1557	1106	702	1670	651	1460	1542	548	1711	960	523	1019	1396	309	1746	993	1396	624	738	833	1507	1284	902	667
glycerol	14929	48036	55135	45843	26574	52417	50824	43335	38752	46096	31435	20733	45361	36596	15700	43758	15825	62438	49416	22743	45742	21049	31881	39250	23979	40530	30287	39475	38830	24301	40021	30876	44993	19359	67227	31525	43804	39723	18636	61284	27385	57529	40712	28706	40468	33094	16896	32683	43807	14125	47681	49270	40776	15128	39919	24109	45533	32860	28949	30210
glyceric acid	5020	8559	11773	8592	6683	12889	9017	6569	9691	12014	4743	4964	8272	7667	5621	7296	3113	13855	9651	3390	9283	4588	6324	6601	2818	8076	6072	10229	6349	2828	8179	4346	11166	3502	10765	6778	9673	12382	3696	15450	7026	8287	5736	4018	6711	5855	4179	6618	6853	3405	9730	11511	7962	3215	7008	4745	7136	7710	4604	8159
glutaric acid	174	489	362	384	299	297	198	197	294	230	166	190	389	348	122	293	103	247	210	211	400	289	232	290	143	364	310	254	293	242	256	325	344	311	373	186	385	321	349	744	274	418	612	150	337	341	194	234	234	194	380	332	276	390	261	275	340	320	284	336
glutamine	109738	70974	95470	57664	106470	96380	138783	92894	109849	72850	68949	96120	104006	52347	117224	41761	74328	80434	110030	84849	47658	114098	120955	88539	107871	131357	99723	92426	106029	69306	80980	120390	50914	78279	146965	75342	135774	69550	44309	58608	123418	34885	74153	53701	53864	83279	117420	97810	82178	114270	49040	89114	39957	108514	83644	100347	90148	86421	100792	117063
glutamic acid	943456	836538	809662	626731	711390	684463	1553620	857384	740081	925992	1037142	687968	1495569	693032	884954	940028	1090448	1195058	836022	1188981	1075695	1282564	800724	952608	832895	1039041	1323029	1412159	934335	849843	877237	857750	397452	491661	1196574	747013	882777	966196	578824	613600	1247586	551836	832201	830204	421907	779712	1322537	853770	804741	1340159	955738	995998	671515	1173045	578887	943978	1237286	816190	1125880	1176172
glucose-6-phosphate	781	1815	2714	2472	2375	1308	2435	2786	3722	2726	3730	853	1925	3095	924	3421	1280	2500	2346	2072	4958	1581	2509	2999	1953	3032	3890	2241	1984	1538	3165	2109	4408	1178	4077	3527	2473	3355	1900	3992	936	4516	2709	1749	3215	1958	891	1689	3088	941	4134	2349	3838	1425	1486	1466	4549	4318	2716	3167
glucose-1-phosphate	392	1754	4823	4454	1935	4603	2816	1588	3060	4523	1765	1205	3012	5025	855	4160	914	3378	4368	1933	3802	1847	2359	3641	1287	2842	5451	2347	3427	1154	2790	900	4386	1258	3253	2357	4529	3450	1479	6056	1067	3714	1468	1514	4637	2431	981	2082	4468	886	5801	4846	3658	1446	1970	1314	4400	5082	2542	2460
glucose 2	35223	64200	46241	70070	52776	81101	85385	82706	38479	105766	143243	38207	43002	54676	40566	104368	29265	86672	58679	28890	116784	47576	70568	98254	46077	111053	114723	41788	68730	24615	85771	75420	137250	42602	216053	109139	85933	122652	22261	53866	43740	98932	74267	57727	21573	95974	33864	64289	82310	33128	97119	79142	79337	49794	74292	45068	91057	65222	71000	87335
gluconic acid	187	488	372	456	423	755	556	209	426	619	213	214	279	625	178	291	92	408	537	188	468	218	323	429	208	244	324	591	304	152	354	298	696	188	657	300	500	410	149	450	289	350	221	192	304	224	211	352	401	117	615	599	763	118	513	178	515	539	186	308
galactinol	189	428	577	1006	108	464	521	468	371	689	206	176	450	1244	258	577	187	621	412	261	579	234	156	885	253	866	654	548	424	125	568	494	1032	258	891	300	488	455	184	932	191	605	379	301	820	621	267	400	706	177	884	584	809	328	251	346	685	645	364	778
fumaric acid	1888	3102	1871	2787	2829	2883	2590	3772	2599	3530	1569	1991	3922	2971	2360	2968	1454	3557	3935	1477	3390	2106	1812	4424	1805	2620	3514	3662	4203	1747	2871	2936	2837	1776	4526	2597	3962	2852	1995	4189	2386	2036	3398	1586	3723	3310	1650	2066	2703	1876	3143	3316	3322	1956	1879	1481	2211	3139	2807	3045
fructose-6-phosphate	473	1655	2461	2235	1740	1159	1684	1559	2853	1194	2700	668	1307	1518	567	1978	701	1839	1441	1500	2741	844	1928	1814	1155	1084	1967	1350	1702	842	1743	1469	2298	672	3034	2188	1810	2573	580	2816	669	1324	1666	1672	1844	1140	634	1097	2123	573	2249	2452	2238	658	1089	652	2543	3571	1485	1829
fructose	103	289	324	456	254	289	445	350	453	428	309	128	346	382	110	407	126	706	445	256	272	132	370	378	161	361	235	196	419	183	526	278	802	175	558	436	575	497	230	526	221	426	311	317	309	323	108	206	313	151	373	358	575	196	227	166	603	315	277	369
ethanolamine	143740	541203	584028	369772	191054	288083	491120	352025	381416	424635	395679	129907	359801	324822	171513	713713	292187	287930	272068	290043	665601	215215	286212	372009	334798	335608	390008	215762	248321	288352	412942	344058	400673	169299	523240	412326	216327	506879	213526	615964	231268	516402	510683	203512	403284	207409	153553	235019	318151	133238	414491	369507	274673	227937	187156	269397	364892	291877	284746	219117
enolpyruvate NIST	282	614	1004	1102	970	1044	906	558	841	874	256	333	619	1523	214	1044	241	871	965	461	889	423	908	540	408	532	846	796	470	401	622	501	947	351	671	602	658	464	296	1252	420	747	807	281	1650	739	285	796	816	219	1165	475	988	496	602	355	864	1289	335	523
dodecanol	500	462	827	714	347	830	854	738	704	807	408	398	854	565	568	873	424	823	928	378	567	703	658	966	608	776	883	782	642	340	496	770	807	343	1037	566	682	528	603	1455	408	680	629	381	1177	544	412	372	801	313	902	823	649	421	607	374	979	1177	697	212
dihydroxyacetone	68	997	1737	918	670	1074	8571	542	1471	1198	4329	296	1078	1162	377	1362	476	1289	301	657	1132	441	787	937	407	1777	1034	1162	651	704	711	649	1852	334	9564	1042	1111	1017	764	2161	248	1411	1109	38	2640	5170	282	860	550	231	2375	707	1984	491	1459	538	1233	2277	460	636
cystine	8768	25403	6679	23356	7704	26959	18876	14768	60637	21241	8232	24960	36392	13877	10270	19799	9413	12029	20189	7772	21391	10796	12051	18194	8614	23721	14146	21691	23003	8406	14277	37843	17015	34790	31612	14028	32344	20319	28051	45487	19552	18578	43146	38088	15342	14290	18593	15862	21107	5054	19460	22816	16078	14012	19900	14165	15919	18851	10772	15710
cysteine-glycine	1082	877	779	1185	1566	1304	1230	1442	1006	1630	443	994	1159	986	855	1463	368	863	696	793	1160	186	933	1076	539	1017	308	1447	798	698	792	1734	1401	938	1085	1244	993	1189	1144	559	978	944	1484	805	1267	1554	795	1068	803	356	1312	956	1746	710	1043	846	1158	1349	883	1058
cysteine	9318	85929	12951	19005	20804	25673	18255	14863	103614	16226	16028	23298	23446	16155	13594	27577	12173	14043	14583	14136	22708	14397	19198	28613	10659	14917	26902	13433	22381	12077	21051	34803	19126	33005	30029	22000	44628	22205	44035	43785	23368	18427	51862	37800	25937	14097	14178	18213	13291	10455	18166	18790	25395	13839	23011	8664	17392	20106	16444	19445
cystathionine nist	93220	229819	313793	132603	68389	66289	115615	92131	87389	132710	320506	50700	254759	127255	122396	554216	452483	89742	46504	327386	634324	206002	140042	451108	194024	400964	271494	60577	196350	337404	291565	418846	194824	93527	323661	296951	101955	310262	84326	321666	177158	420639	178105	117782	83681	84031	126302	119144	54754	138248	108214	343982	249132	196869	148318	235119	258777	216234	246157	134212
conduritol-beta-epoxide minor	879	7606	4846	2704	2475	2651	2864	2520	6704	2648	1479	1451	2666	1965	1054	3120	2718	2278	1894	1888	3657	2017	4997	3261	1981	5382	3089	1506	1266	1126	17970	2307	2566	1943	2500	3392	3358	2348	2163	7512	1412	2454	3374	2757	3080	2010	1941	2114	1925	820	4431	3285	2798	886	3060	1909	1891	4662	4017	1825
citrulline	30189	92005	96196	124237	102670	141733	81996	83305	91459	82042	71662	51375	72926	171722	41004	81537	38526	114879	95287	60899	110894	49282	117455	122708	57086	89445	93155	99022	76760	58007	76404	60690	121274	47040	113425	81571	76991	52654	33601	127231	52033	66075	83770	33545	114345	66778	45279	82337	90055	32056	134672	73794	151657	46182	86755	53677	89334	111254	81003	84513
citric acid	6323	6990	6019	4094	20399	2908	4876	4310	9338	6698	8885	4467	19291	4997	7574	7410	4260	5671	4291	4383	11669	5820	2852	4887	4289	7636	10914	5391	7308	4776	18026	5054	3365	26687	10609	13907	5744	13062	8473	14238	8555	16244	23225	7473	3713	14647	7982	27226	10362	6069	6394	10149	3122	8860	5887	17328	10227	3977	8191	27022
cholesterol	869	2351	10217	3209	1117	1731	7546	4076	3536	2129	1825	1463	4706	5203	2569	3709	1593	3315	2153	797	3273	3628	1110	5159	5873	1180	2635	1954	5926	666	2097	4509	2549	3839	2049	1085	6900	1976	474	7597	3071	13663	3562	1240	10715	2680	3767	2019	16173	756	4215	3048	3207	1446	6859	2268	7556	2151	3533	3918
cellobiose	439	1149	420	1215	315	1463	718	1681	359	911	1132	620	816	1052	403	16333	1073	681	603	1349	1022	488	700	1554	569	1283	762	1588	3184	958	1000	1054	546	797	1581	1336	2454	1159	817	570	478	2096	1315	1341	2441	467	505	492	997	164	1334	1025	1389	1056	917	598	1404	1840	4558	1215
butyrolactam NIST	2390	35842	6532	11484	4298	8360	4979	5807	39586	6206	4451	4821	6753	9185	2842	4533	2760	7618	8597	3084	5622	3955	4755	8182	4632	4572	6522	5469	7190	2739	5857	4245	4626	4586	10669	4506	13594	5160	5176	12754	3904	3897	7221	17104	7763	4547	2351	4579	4102	2360	7460	7150	6028	2852	7094	2471	5203	7627	4853	5771
beta-glutamic acid	22981	24005	26322	13180	6502	9679	7394	23104	5793	5838	15099	18224	8199	26890	2591	7446	5751	7389	23744	10606	17075	12569	13067	12538	10481	20253	14973	29330	25708	15585	13454	6342	11903	13734	30929	23545	6559	8817	7001	9461	24288	7118	9229	2536	7681	6741	6850	7781	7301	24458	10187	8097	16676	7866	16292	4172	14631	9422	11199	6377
beta-alanine	6775	16574	32409	28015	14030	17093	18925	20297	23320	30150	12337	8490	22769	30398	6899	24591	9787	25878	28373	8516	22663	11004	16252	25958	12572	19967	18561	19891	17343	7036	29508	15583	20321	7765	26146	14215	27064	23026	9643	39954	9382	18828	15137	10980	36637	13756	8036	14293	17987	6091	28641	23431	21813	8454	10707	8096	25699	33149	13753	16452
benzoic acid	716	3003	5569	4030	2331	3004	2783	2703	2823	2904	1717	1121	2798	4122	653	4049	1322	3374	3781	1637	3240	1983	2750	3664	1634	2584	3349	3193	2354	1419	2934	1278	3107	1063	3163	2981	2432	2658	1035	5612	1364	2734	2336	1356	5480	2058	1006	2397	2992	764	3984	3358	3346	1623	1917	1406	3482	4707	1987	1927
aspartic acid	785068	729755	1020168	1148094	648139	727887	1032330	764606	741257	1103631	838417	636198	799949	1398541	669137	715767	625373	1085595	810502	649362	691869	860281	747696	1202667	665797	831136	751158	489649	642877	545523	814233	731482	640134	337182	877496	843837	791092	781195	486053	752376	663118	635949	567818	449449	930923	566473	610841	502231	398350	564712	1010134	829803	1041351	445139	615408	479945	825683	1222209	669590	752471
asparagine	166901	84593	60148	46855	75501	50701	145027	64806	79173	77231	55967	130422	55854	43868	134311	32742	102474	81837	100846	66506	40922	140318	74779	65698	106915	123742	67074	74946	80575	59381	71514	105607	50709	81846	85560	53206	86384	34721	45903	37967	117667	25485	72083	70219	39857	53805	110272	50719	38902	111321	40537	59419	44103	75333	65385	84974	62266	99743	81497	108891
arachidic acid	1454	3396	3859	5059	2709	5258	2932	3950	4049	1590	3311	1977	4889	22174	1035	3628	1085	2700	2447	2408	6413	1631	2762	5164	1664	4447	4214	3464	4975	1696	3557	2311	955	526	5416	2958	2333	3875	2821	4727	1161	727	2554	2367	3805	1228	1179	998	2775	1162	1440	3458	5603	1350	2653	1288	1731	3805	3008	2780
aminomalonate	370301	903786	842572	1065301	443085	743542	635473	611590	683412	1076687	1110552	191182	956879	690754	214812	1419642	479418	495293	494573	639580	1091352	440908	688360	899781	559373	778134	1133681	599213	552495	480941	605577	705032	499182	306695	708736	868136	718706	962183	456869	1227638	529001	975913	877656	297060	653797	424229	297428	432748	493454	266223	953068	1163521	619200	506490	499753	441575	1019867	734672	597083	433211
alpha-ketoglutarate	647	230	465	320	769	454	757	370	216	317	448	137	624	484	627	1516	651	480	350	424	611	329	115	664	593	524	619	676	297	537	232	274	318	186	427	673	325	627	223	456	215	554	268	152	478	378	308	343	797	530	781	370	457	274	121	284	733	489	736	605
alpha-aminoadipic acid	32698	18254	11884	11241	33416	10157	22181	20107	9317	13705	13563	24015	38198	16849	22747	10857	42827	14316	7138	26127	12021	39257	11935	7770	26780	18927	27926	22865	12213	41189	20004	36759	9086	40209	13484	21060	14695	33949	46834	12427	38852	23584	20235	15697	13057	28913	33138	23788	28969	50600	21384	32429	11274	45096	8643	38084	8504	13305	23190	34921
alanine	2475979	1807143	2549699	2072747	3114595	2374149	3238457	2023533	2271117	1764525	1560192	2206066	1689163	2531785	2001031	1324427	1466270	2731939	2769898	1401122	1516142	1247258	2677898	1442500	1432579	1537351	967699	1045345	2083289	973620	1891080	1728935	2278343	1293153	2336504	2715022	2661195	2098101	1218821	1060894	1967381	1358075	1601140	1768915	1850007	2010072	1946273	2942393	2307283	2216567	2264604	2425419	2679771	950193	2433660	1326177	1598707	2897559	1963443	2017924
adenosine-5-monophosphate	11583	20593	13611	24368	23697	16348	25001	26320	19709	17781	13001	12175	22715	13929	19821	42553	5076	21748	16392	18074	27860	10699	18380	30727	16448	13648	11366	16180	26079	15220	21302	27965	26168	18163	47969	33975	21229	21170	12147	8552	13065	18409	29675	12951	32891	24927	11242	22123	20787	8629	22515	16670	31455	11935	24767	14615	21669	23539	22449	14538
adenosine	3163	11615	17938	5632	3851	8032	11708	9418	7714	10551	7046	3322	11489	3311	3642	9190	2022	12173	4697	4236	9208	3882	5615	8472	3589	32436	5978	7396	9912	2757	7677	7479	8350	3793	12151	4377	9571	9473	2191	18463	9573	10445	9640	8055	7462	6257	2550	4531	7133	8905	5248	8520	6604	3256	6693	3628	9527	6765	7861	6893
adenine	1078	4332	5053	3339	2467	2363	2671	2775	4031	3281	2861	1295	2445	3916	681	3875	1899	4023	3769	1921	4628	1771	2499	3926	1824	2717	3485	2927	2509	1568	3178	2199	2589	1620	3984	3074	3505	3742	1742	6906	1625	3878	3148	1714	4019	2082	1170	2476	2603	510	3926	3659	3931	1627	2107	958	3789	3979	2255	1623
5-methoxytryptamine	710	3955	1434	3610	1135	1599	1416	1877	5475	1851	773	1267	2145	2987	690	1836	751	1789	1871	1182	1711	1079	1096	2040	829	1202	2532	1441	1638	1244	1478	3415	2639	1967	2152	742	4430	1714	3508	2737	1501	1137	5081	2609	2554	1441	531	928	1312	521	3211	1775	1433	586	1466	592	1217	2659	1140	1218
5-hydroxynorvaline NIST	619	3204	3333	3420	1802	2298	2451	2418	3074	2795	3158	1352	3936	2935	1325	3034	1538	4001	2616	2143	3758	1504	2119	3099	2034	2758	3146	3276	1741	1441	2246	1979	3110	709	2439	3111	3141	2499	1298	4445	1659	2924	2195	2004	3013	2124	1814	1982	2881	1357	3658	2582	3374	1412	2348	1313	3457	3681	2359	1922
5'-deoxy-5'-methylthioadenosine	94	389	379	356	311	271	355	428	283	339	244	182	546	401	202	313	114	281	249	196	719	208	547	388	175	363	270	395	320	185	427	390	251	241	468	349	506	590	381	476	229	453	359	175	416	185	170	368	211	130	553	249	500	229	313	211	519	800	228	462
4-hydroxybutyric acid	2475	4183	5647	9125	2237	3481	3951	6630	4012	5857	2025	2410	8633	5969	2320	4718	1998	6237	9353	2355	5049	3407	2748	5620	2060	4696	4881	6018	6512	2221	4262	5359	5077	2382	4318	2417	8040	5248	2315	10316	2799	4404	4613	2124	8062	4569	2036	2338	5080	1621	7107	8304	5426	2086	2548	1963	4911	7815	3887	3625
4-aminobutyric acid	8158	21064	23990	18949	16535	22335	20594	17856	22463	22323	18336	8262	23168	30421	7871	22635	13238	28724	18341	14036	23064	20407	21947	22323	12242	21725	24850	27624	20959	10315	20830	12661	18955	7724	20242	18522	24791	23111	12536	25040	16416	16598	18270	10940	19226	14558	12413	16311	16981	11735	33139	23700	21071	16413	8774	13304	21624	28762	16958	20820
3-phosphoglycerate	615	886	96	2361	2363	1478	1524	1281	1505	1892	1149	466	1336	3913	816	1713	951	1127	1002	1217	2253	1066	1295	2587	1201	1562	2237	1386	1216	1047	1815	1718	2215	483	1789	2114	1901	1259	1038	1323	573	988	580	342	1890	919	991	1917	1474	320	2141	1868	2856	827	1011	539	2490	3721	1927	2028
3-hydroxybutyric acid	4731	1422	4059	409	1084	471	694	3669	1786	3478	508	1572	1195	1032	2165	1426	982	984	3658	1079	1296	2041	3198	574	781	1946	677	646	344	1666	819	1602	541	1530	458	2909	1072	842	1515	1226	1497	1346	582	452	1565	1104	1855	920	363	2059	585	4207	528	559	286	1277	4999	723	935	1080
3-arylcarbonyl-alanine NIST	243	901	1014	793	838	958	1286	1202	966	1576	1944	451	1469	1649	854	2369	1130	1238	1270	1182	1207	629	1007	1305	325	780	1468	969	1490	1377	659	1249	1511	570	1839	1509	749	1747	403	5906	1091	2403	2671	370	1402	932	1157	838	1018	427	3591	1480	2325	1941	1062	441	2879	1337	1341	1863
3-aminoisobutyric acid	4018	6276	5298	3757	5377	5770	4199	4106	5004	5589	2525	4133	5330	4303	2717	3130	3795	3572	4812	3389	6121	3207	6439	5638	3894	4845	4942	5173	4148	2784	4093	4377	3839	4379	5226	4738	4746	4169	3680	5627	4085	4404	4920	5585	3884	4674	4684	9822	4441	3792	3504	3990	6634	3706	6323	4783	3969	7889	3632	4623
2-picolinic acid	53021	252679	317371	500312	126453	282495	223682	185609	253877	201238	191532	57966	273250	438041	86327	350446	111663	238912	185778	165131	343117	151315	205406	237354	140242	177600	333496	162822	138468	116555	229153	219105	305158	58323	205710	227409	323171	136497	143372	500099	83334	305898	145613	95364	252038	163112	106307	136227	212013	50422	439603	167767	179953	129110	176271	124802	478265	246473	194665	204630
2-hydroxyglutaric acid	4014	12489	16904	7113	10639	9377	8603	8803	5838	7905	13936	5526	10470	9118	6083	13787	7667	26264	6718	8012	35150	5697	8067	11442	4974	18678	21807	10674	8819	4018	7939	6409	10904	5188	21268	13515	6926	12065	5436	13109	5741	6652	9108	9498	4681	10351	3436	11616	18464	4828	14755	10047	7882	4950	6996	7192	13606	7989	10768	8996
2'-deoxyguanosine	471	1198	819	1389	911	1540	1382	1153	1477	1788	956	774	2125	1026	536	1438	401	1223	1410	660	1647	655	1003	1088	590	1575	1288	1454	1391	591	1224	1530	1637	755	2150	1051	1565	1390	724	2226	1109	2110	1436	771	1803	1542	741	695	1151	534	1652	801	848	553	790	672	2238	1568	1105	1121
2-aminobutyric acid	38394	62283	159192	44131	84050	38987	94163	56245	68907	55738	63730	65908	98020	26103	21064	68811	34568	64767	92734	71683	121647	65370	95232	92666	57495	41601	118565	102570	77217	58870	76934	53059	39504	70964	136923	64879	75393	46357	61084	49988	56574	67438	81003	91284	67963	55015	39382	119223	123491	49818	40391	55011	33203	44912	97509	61049	94731	53083	124781	76160
2,6-diaminopimelic acid	98	1710	1014	1385	329	2911	705	1391	3757	558	796	1217	1540	1716	406	1937	584	556	2645	1047	1509	540	3678	1766	703	2340	2461	4071	356	845	1608	2000	1438	1022	2194	1765	3333	687	2186	1320	1606	810	2864	1691	2214	1195	1255	1188	1003	431	2097	1200	1693	731	1521	726	843	1046	1574	653
2,5-dihydroxypyrazine NIST	8789	25217	29810	13451	24717	15232	17251	15512	20970	13206	20157	10173	17186	17487	10230	23875	15633	17956	10616	17305	25936	17702	16450	20023	11144	13878	25105	10123	24716	14809	21096	14268	11458	6474	10618	21018	16375	28068	15628	21882	12431	19905	14615	11834	30751	10245	8974	11219	7505	14122	16482	14662	17403	8988	10255	5427	15743	21686	17921	16431
2,3-dihydroxybutanoic acid NIST	279	991	1032	850	612	1049	836	976	995	1408	873	404	1211	1706	188	1574	672	1002	996	850	1132	607	696	812	660	641	1906	671	1405	688	683	629	506	382	603	940	723	992	642	1996	497	1103	596	436	1088	615	321	767	669	321	827	1477	1322	602	647	399	851	1411	951	662
1-kestose	35	438	779	492	504	1084	638	678	297	288	673	240	245	269	178	306	749	357	325	270	1689	443	1606	610	792	386	588	205	1327	463	366	327	449	154	708	1290	365	486	192	367	267	770	114	515	237	230	183	705	722	260	134	1039	593	380	1075	263	485	549	456	484
1,2,4-benzenetriol	303	737	807	522	213	291	802	857	463	607	554	458	1056	815	79	698	424	720	1274	319	582	437	412	1167	429	670	600	778	606	301	599	496	531	447	968	456	681	510	217	1408	409	416	591	270	769	674	84	425	916	174	578	1130	867	164	494	313	462	728	464	330
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention index	quantified m/z	PubChem ID	KEGG ID	InChI Key	spectrum
xylitol	567437	217	6912	C00379	HEBKCHPVOIAQTA-NGQZWQHPSA-N	85:22.0 87:53.0 88:95.0 89:312.0 94:15.0 99:38.0 101:376.0 103:3875.0 104:345.0 105:78.0 107:25.0 108:24.0 110:68.0 113:18.0 115:63.0 116:117.0 117:1418.0 118:103.0 119:73.0 129:1604.0 130:163.0 131:367.0 132:26.0 133:712.0 135:29.0 142:33.0 143:88.0 147:3295.0 148:560.0 149:319.0 155:12.0 157:214.0 159:20.0 163:58.0 169:22.0 171:40.0 175:99.0 182:58.0 189:476.0 190:74.0 191:333.0 192:19.0 193:15.0 203:146.0 204:368.0 205:1143.0 206:235.0 207:58.0 208:31.0 213:9.0 217:3381.0 218:764.0 219:285.0 220:63.0 221:24.0 222:29.0 229:15.0 230:5.0 243:159.0 244:12.0 254:42.0 273:1.0 277:63.0 278:38.0 279:15.0 284:7.0 288:7.0 290:3.0 291:26.0 295:20.0 307:483.0 308:139.0 309:50.0 310:29.0 317:31.0 318:23.0 319:361.0 320:75.0 332:39.0 340:1.0 366:24.0 418:5.0 423:1.0 424:12.0 449:5.0 456:24.0 465:15.0 467:3.0 472:7.0 499:3.0
xanthurenic acid	795062	406	5699	C02470	FBZONXHGGPHHIY-UHFFFAOYSA-N	86:1400.0 87:496.0 88:139.0 90:47.0 94:10.0 95:76.0 96:123.0 97:336.0 99:914.0 100:992.0 101:68.0 102:514.0 103:715.0 104:174.0 105:343.0 106:49.0 107:59.0 108:122.0 109:75.0 112:69.0 114:294.0 115:1393.0 116:4658.0 118:525.0 119:461.0 120:100.0 121:72.0 122:95.0 123:175.0 124:18.0 127:77.0 128:251.0 130:629.0 133:303.0 134:222.0 135:428.0 136:122.0 137:144.0 138:144.0 140:276.0 141:96.0 142:168.0 143:52.0 144:289.0 146:342.0 150:82.0 151:11.0 152:82.0 153:24.0 154:66.0 155:112.0 156:864.0 157:1036.0 158:602.0 159:968.0 160:618.0 161:460.0 162:224.0 163:48.0 170:178.0 171:233.0 172:364.0 173:505.0 174:2917.0 175:588.0 176:473.0 177:116.0 178:23.0 179:300.0 181:55.0 183:80.0 184:155.0 185:307.0 186:395.0 187:434.0 188:277.0 189:227.0 190:55.0 192:90.0 196:132.0 197:11.0 198:99.0 199:212.0 200:416.0 201:666.0 202:667.0 203:396.0 204:219.0 205:111.0 206:65.0 207:43.0 213:45.0 215:240.0 216:359.0 218:570.0 219:292.0 220:129.0 224:81.0 225:13.0 226:118.0 227:63.0 228:193.0 229:360.0 230:854.0 231:659.0 232:441.0 233:400.0 234:156.0 235:128.0 236:13.0 238:3.0 240:132.0 241:75.0 242:577.0 243:236.0 244:317.0 245:473.0 246:279.0 247:309.0 248:50.0 249:57.0 250:85.0 251:16.0 256:167.0 257:11.0 258:283.0 259:399.0 260:370.0 261:305.0 262:154.0 263:115.0 264:22.0 268:49.0 270:34.0 271:106.0 272:136.0 273:331.0 274:736.0 275:870.0 276:369.0 277:259.0 278:135.0 280:66.0 281:52.0 282:93.0 286:28.0 287:44.0 288:294.0 289:626.0 290:959.0 291:959.0 292:393.0 293:149.0 295:46.0 297:33.0 300:89.0 302:471.0 303:635.0 304:652.0 305:700.0 306:361.0 307:294.0 308:92.0 309:35.0 316:264.0 317:163.0 318:663.0 319:1221.0 320:588.0 321:172.0 323:6.0 331:39.0 332:112.0 333:158.0 334:205.0 335:173.0 336:72.0 337:41.0 338:25.0 339:48.0 345:30.0 346:56.0 347:133.0 348:204.0 349:180.0 350:109.0 351:34.0 352:33.0 353:29.0 360:71.0 361:71.0 363:228.0 364:36.0 365:66.0 366:24.0 367:21.0 372:191.0 373:74.0 374:57.0 375:45.0 376:49.0 377:120.0 378:126.0 379:312.0 380:231.0 382:38.0 386:19.0 388:15.0 390:45.0 391:109.0 392:33.0 393:82.0 400:13.0 403:12.0 404:134.0 405:626.0 406:7318.0 407:13324.0 408:5567.0 409:2307.0 410:664.0 411:247.0 413:34.0 414:21.0 415:24.0 418:16.0 419:10.0 420:367.0 421:709.0 422:452.0 423:166.0 424:68.0 425:22.0 434:11.0 435:11.0 436:11.0 440:13.0 445:13.0 450:9.0 453:7.0 460:4.0 461:3.0 462:10.0 464:9.0 467:72.0 471:81.0 474:10.0 475:12.0 477:123.0 478:79.0 480:22.0 487:20.0 488:10.0 490:18.0 491:9.0 492:12.0 494:12.0 495:14.0 498:10.0 499:18.0 500:13.0
xanthosine	926133	325	64959	C01762	UBORTCNDUKBEOP-UUOKFMHZSA-N	85:67.0 86:155.0 87:150.0 88:146.0 89:671.0 93:64.0 95:58.0 97:44.0 98:90.0 99:197.0 100:550.0 101:133.0 103:3879.0 105:225.0 110:78.0 111:54.0 112:11.0 113:368.0 115:260.0 116:324.0 117:679.0 119:186.0 122:27.0 123:48.0 125:93.0 127:190.0 129:1315.0 131:290.0 133:738.0 134:188.0 135:75.0 141:43.0 142:136.0 143:165.0 144:243.0 145:138.0 146:15.0 147:4210.0 148:264.0 149:485.0 153:108.0 154:74.0 155:91.0 157:331.0 158:221.0 160:31.0 163:49.0 164:64.0 166:59.0 169:572.0 170:148.0 171:112.0 172:81.0 173:121.0 174:134.0 177:42.0 181:26.0 187:44.0 189:221.0 191:191.0 192:31.0 196:49.0 198:13.0 207:229.0 210:34.0 213:24.0 215:91.0 217:1856.0 218:564.0 219:240.0 220:65.0 221:150.0 224:42.0 225:18.0 226:15.0 227:25.0 229:111.0 230:2064.0 231:485.0 232:181.0 233:61.0 234:53.0 237:121.0 238:108.0 241:23.0 242:31.0 243:706.0 244:233.0 245:1741.0 246:354.0 247:308.0 248:28.0 252:61.0 253:32.0 258:211.0 259:330.0 260:166.0 265:320.0 266:118.0 267:42.0 273:7.0 278:39.0 279:131.0 281:1306.0 282:301.0 283:204.0 284:38.0 289:36.0 294:88.0 295:318.0 297:805.0 298:306.0 299:51.0 303:53.0 304:35.0 306:17.0 309:100.0 321:135.0 322:61.0 323:53.0 324:110.0 325:3237.0 326:872.0 327:370.0 328:151.0 329:52.0 331:21.0 333:33.0 334:7.0 335:47.0 343:24.0 345:13.0 348:195.0 349:143.0 350:29.0 351:42.0 352:52.0 353:195.0 357:21.0 359:18.0 360:23.0 367:114.0 368:186.0 369:980.0 370:443.0 371:256.0 372:45.0 373:56.0 378:45.0 381:30.0 382:18.0 387:38.0 392:29.0 395:147.0 397:8.0 398:45.0 399:30.0 401:14.0 406:21.0 407:19.0 410:98.0 411:204.0 412:136.0 416:24.0 423:61.0 424:25.0 426:81.0 427:40.0 428:33.0 429:58.0 438:10.0 444:19.0 452:28.0 453:34.0 464:33.0 465:53.0 469:25.0 471:16.0 472:22.0 482:40.0 483:84.0 484:56.0 485:49.0 486:26.0 492:10.0 496:40.0 497:44.0 499:34.0
xanthine	701688	353	1188	C00385	LRFVTYWOQMYALW-UHFFFAOYSA-N	85:2517.0 86:3710.0 87:2079.0 88:382.0 89:398.0 90:80.0 91:121.0 92:294.0 93:389.0 94:217.0 95:887.0 96:502.0 97:447.0 98:2556.0 99:3280.0 100:20394.0 101:2912.0 102:1806.0 103:2337.0 104:350.0 105:1446.0 106:113.0 107:15.0 108:151.0 109:225.0 110:796.0 111:2460.0 112:928.0 113:1375.0 114:1007.0 115:2460.0 116:1524.0 117:4430.0 118:716.0 119:955.0 120:203.0 121:149.0 122:214.0 123:385.0 124:753.0 125:1299.0 126:927.0 127:713.0 128:2133.0 129:570.0 130:2669.0 131:17683.0 132:4507.0 133:9141.0 134:902.0 135:654.0 136:317.0 137:441.0 138:525.0 139:911.0 140:685.0 141:1032.0 142:1839.0 143:1189.0 144:1769.0 145:616.0 146:309.0 147:84747.0 148:13824.0 149:7320.0 150:878.0 151:744.0 152:820.0 153:846.0 154:569.0 155:716.0 156:1197.0 157:2430.0 158:11345.0 159:2439.0 160:1405.0 161:291.0 162:120.0 163:70.0 164:555.0 165:318.0 166:708.0 167:738.0 168:653.0 169:1526.0 170:892.0 171:1982.0 172:2044.0 173:1365.0 174:2816.0 175:583.0 176:255.0 177:155.0 178:451.0 179:306.0 180:690.0 181:1323.0 182:625.0 183:1021.0 184:830.0 185:665.0 186:246.0 187:124.0 188:314.0 189:201.0 190:113.0 191:118.0 192:172.0 193:266.0 194:461.0 195:394.0 196:455.0 197:832.0 198:817.0 199:334.0 200:215.0 201:63.0 202:47.0 203:31.0 204:167.0 205:787.0 206:1099.0 207:789.0 208:613.0 209:498.0 210:743.0 211:589.0 212:251.0 213:64.0 214:219.0 215:112.0 216:56.0 217:96.0 218:145.0 219:194.0 220:462.0 221:1323.0 222:1301.0 223:1229.0 224:983.0 225:547.0 226:281.0 227:208.0 228:106.0 229:77.0 230:44.0 231:56.0 232:97.0 233:15.0 234:67.0 235:410.0 236:1550.0 237:1053.0 238:5251.0 239:1475.0 240:674.0 241:319.0 242:103.0 244:3.0 245:53.0 246:38.0 247:136.0 248:12.0 249:383.0 250:326.0 251:653.0 252:1364.0 253:811.0 254:591.0 255:251.0 256:306.0 257:108.0 259:8.0 260:48.0 261:54.0 262:56.0 263:1232.0 264:341.0 265:5889.0 266:1421.0 267:607.0 268:486.0 269:755.0 270:251.0 271:181.0 272:93.0 273:51.0 274:67.0 275:14.0 276:24.0 277:437.0 278:4264.0 279:13335.0 280:4864.0 281:3735.0 282:997.0 283:538.0 284:211.0 285:94.0 286:59.0 287:83.0 288:27.0 289:9.0 290:7.0 291:44.0 292:36.0 293:652.0 294:16947.0 295:7531.0 296:3125.0 297:797.0 298:263.0 299:77.0 300:79.0 302:54.0 304:6.0 308:30.0 309:152.0 310:369.0 311:818.0 312:371.0 313:142.0 314:55.0 316:18.0 317:35.0 319:21.0 320:37.0 321:12.0 322:49.0 323:114.0 324:148.0 325:192.0 326:1336.0 327:810.0 328:304.0 329:95.0 330:58.0 332:23.0 334:35.0 335:26.0 336:37.0 337:1290.0 338:593.0 339:377.0 340:221.0 341:145.0 342:29.0 343:35.0 347:26.0 348:24.0 349:19.0 350:13.0 351:242.0 352:1176.0 353:49940.0 354:17591.0 355:8417.0 356:1768.0 357:564.0 358:92.0 359:65.0 360:46.0 361:93.0 362:121.0 363:132.0 364:132.0 366:36.0 367:1739.0 368:18993.0 369:6547.0 370:3076.0 371:677.0 372:202.0 373:42.0 374:31.0 377:12.0 378:2.0 385:7.0 388:43.0 390:48.0 391:36.0 393:14.0 398:1.0 403:4.0 404:9.0 406:32.0 409:21.0 422:6.0 424:5.0 425:35.0 437:29.0 438:5.0 439:16.0 455:12.0 457:3.0 459:12.0 471:6.0 476:11.0 487:21.0 493:16.0 496:21.0 500:29.0
valine	313502	144	6287	C00183	KZSNJWFQEVHDMF-BYPYZUCNSA-N	85:2124.0 86:7630.0 87:1944.0 88:1239.0 89:198.0 90:140.0 92:81.0 94:103.0 95:66.0 96:941.0 97:782.0 98:2720.0 99:1558.0 100:41058.0 101:6555.0 102:3952.0 103:6374.0 104:899.0 105:633.0 110:1390.0 111:263.0 112:2218.0 113:1055.0 114:6510.0 115:2943.0 116:1153.0 117:4102.0 118:1273.0 119:1387.0 120:34.0 121:95.0 122:89.0 123:66.0 124:112.0 125:82.0 126:230.0 128:5308.0 129:3668.0 130:4722.0 131:5210.0 132:8091.0 133:9781.0 134:1607.0 135:73.0 139:40.0 140:117.0 141:133.0 142:2087.0 143:1279.0 144:224917.0 145:29590.0 146:11099.0 147:45446.0 148:7550.0 149:4466.0 150:414.0 155:26.0 156:4524.0 157:783.0 158:944.0 159:1039.0 160:998.0 161:282.0 162:98.0 163:804.0 164:39.0 165:79.0 166:20.0 167:15.0 170:15.0 171:60.0 172:145.0 173:89.0 174:897.0 175:278.0 180:20.0 186:53.0 188:101.0 195:23.0 200:29.0 201:57.0 202:231.0 203:1515.0 204:150.0 205:131.0 212:25.0 214:41.0 215:32.0 216:75.0 218:30778.0 219:7053.0 220:2659.0 221:383.0 222:79.0 224:11.0 227:21.0 228:488.0 240:23.0 246:1200.0 247:282.0 248:110.0 260:54.0 261:24.0 270:21.0 273:18.0 274:30.0 289:16.0 299:18.0 306:21.0 318:28.0 347:15.0 354:36.0 359:23.0 360:23.0 363:25.0 364:19.0 366:27.0 368:18.0 375:23.0 385:25.0 390:17.0 391:26.0 403:18.0 408:28.0 424:15.0 448:14.0 454:21.0 459:17.0 474:16.0 482:20.0 486:21.0 496:31.0
uridine	861508	217	6029	C00299	DRTQHJPVMGBUCF-XVFCMESISA-N	85:38.0 86:16.0 87:11.0 88:11.0 89:85.0 91:9.0 92:3.0 93:5.0 94:11.0 95:26.0 97:5.0 99:146.0 100:46.0 101:72.0 103:551.0 104:39.0 105:323.0 107:5.0 109:17.0 110:8.0 111:3.0 112:3.0 113:55.0 114:1.0 115:80.0 116:27.0 117:70.0 118:2.0 119:12.0 121:6.0 122:6.0 125:1.0 127:42.0 129:189.0 130:39.0 131:87.0 132:7.0 133:129.0 134:30.0 135:16.0 136:2.0 137:1.0 138:2.0 140:13.0 141:13.0 142:8.0 143:122.0 145:4.0 146:6.0 147:292.0 148:117.0 149:29.0 152:2.0 153:23.0 154:15.0 155:18.0 157:13.0 161:6.0 163:8.0 165:2.0 167:8.0 168:9.0 169:326.0 170:33.0 171:29.0 172:5.0 173:5.0 174:28.0 175:8.0 179:4.0 180:4.0 183:11.0 184:14.0 185:50.0 186:5.0 187:4.0 188:9.0 189:36.0 191:111.0 192:7.0 193:22.0 197:2.0 200:3.0 202:40.0 203:16.0 204:88.0 205:2.0 206:6.0 207:29.0 208:6.0 211:23.0 213:41.0 215:17.0 216:17.0 217:933.0 218:189.0 219:95.0 222:8.0 223:24.0 224:7.0 225:2.0 226:9.0 227:3.0 228:3.0 229:6.0 230:28.0 231:18.0 232:3.0 233:1.0 235:1.0 237:2.0 239:2.0 240:4.0 242:1.0 243:83.0 244:16.0 245:53.0 247:1.0 249:1.0 250:3.0 253:1.0 257:17.0 258:25.0 259:171.0 260:27.0 261:13.0 262:6.0 263:9.0 265:14.0 267:9.0 269:2.0 271:6.0 276:6.0 278:5.0 279:1.0 280:9.0 281:4.0 282:10.0 283:4.0 284:4.0 289:2.0 294:3.0 299:25.0 301:2.0 302:3.0 304:8.0 310:10.0 311:1.0 312:1.0 314:5.0 315:15.0 316:2.0 317:3.0 322:4.0 324:4.0 325:2.0 326:5.0 329:2.0 330:1.0 331:2.0 333:39.0 334:6.0 335:4.0 336:2.0 337:2.0 338:3.0 339:2.0 341:4.0 343:2.0 346:4.0 348:6.0 351:5.0 357:6.0 363:3.0 364:5.0 367:1.0 368:2.0 369:1.0 370:7.0 372:9.0 374:5.0 375:5.0 377:2.0 378:7.0 379:1.0 381:2.0 385:1.0 386:2.0 387:2.0 392:1.0 393:2.0 394:5.0 396:7.0 397:7.0 403:5.0 406:6.0 408:7.0 410:6.0 412:4.0 413:1.0 415:1.0 417:2.0 418:2.0 419:3.0 422:1.0 425:4.0 429:5.0 431:1.0 433:4.0 435:2.0 436:5.0 437:7.0 438:1.0 442:6.0 443:2.0 446:7.0 448:1.0 450:6.0 451:5.0 454:2.0 457:5.0 460:2.0 461:5.0 463:7.0 464:2.0 465:4.0 467:3.0 474:2.0 478:9.0 481:4.0 489:3.0 491:2.0 492:1.0 493:3.0 494:2.0 499:14.0 500:3.0
uric acid	730691	441	1175	C00366	LEHOTFFKMJEONL-UHFFFAOYSA-N	85:3006.0 86:5154.0 87:3017.0 88:706.0 89:685.0 91:208.0 92:147.0 93:161.0 94:85.0 95:336.0 96:306.0 97:450.0 98:2631.0 99:3540.0 100:32370.0 101:4842.0 102:2564.0 103:7632.0 104:909.0 105:1432.0 106:210.0 107:202.0 108:137.0 109:288.0 110:648.0 111:2136.0 112:611.0 113:1768.0 114:1646.0 115:2846.0 116:1906.0 117:4732.0 118:851.0 119:1234.0 120:212.0 121:150.0 122:111.0 123:193.0 124:531.0 125:1007.0 126:477.0 127:2119.0 128:1531.0 129:7588.0 130:4565.0 131:19581.0 132:4115.0 133:12725.0 134:1847.0 135:835.0 136:200.0 137:239.0 138:163.0 139:488.0 140:429.0 141:4257.0 142:1659.0 143:2837.0 144:1525.0 145:968.0 146:437.0 147:75237.0 148:11692.0 149:6445.0 150:708.0 151:565.0 152:422.0 153:429.0 154:424.0 155:1133.0 156:1317.0 157:2911.0 158:6123.0 159:1456.0 160:1629.0 161:605.0 162:245.0 163:143.0 164:134.0 165:151.0 166:164.0 167:635.0 168:736.0 169:1134.0 170:684.0 171:4443.0 172:6580.0 173:1792.0 174:4040.0 175:966.0 176:316.0 177:598.0 178:236.0 179:238.0 180:283.0 181:515.0 182:895.0 183:1008.0 184:1079.0 185:1067.0 186:411.0 187:280.0 188:1254.0 189:1532.0 190:937.0 191:7452.0 192:1440.0 193:840.0 194:218.0 195:694.0 196:382.0 197:808.0 198:996.0 199:2468.0 200:667.0 201:442.0 202:165.0 203:404.0 204:3918.0 205:1184.0 206:530.0 207:840.0 208:316.0 209:283.0 210:392.0 211:411.0 212:332.0 213:526.0 214:245.0 215:419.0 216:278.0 217:12551.0 218:2493.0 219:1206.0 220:284.0 221:1658.0 222:703.0 223:357.0 224:789.0 225:373.0 226:303.0 227:325.0 228:203.0 229:319.0 230:561.0 231:344.0 232:371.0 233:81.0 234:115.0 235:91.0 236:193.0 237:119.0 238:457.0 239:348.0 240:554.0 241:224.0 242:343.0 243:462.0 244:197.0 245:879.0 246:338.0 247:96.0 248:74.0 249:74.0 250:139.0 251:369.0 252:888.0 253:568.0 254:484.0 255:257.0 256:227.0 257:179.0 258:135.0 259:142.0 260:24.0 261:79.0 262:77.0 263:114.0 264:63.0 265:1882.0 266:690.0 267:832.0 268:357.0 269:307.0 270:203.0 271:198.0 272:122.0 273:141.0 274:51.0 275:69.0 276:112.0 277:240.0 278:209.0 279:733.0 280:380.0 281:309.0 282:222.0 283:217.0 284:262.0 285:155.0 286:143.0 288:59.0 289:80.0 290:94.0 291:908.0 292:366.0 293:810.0 294:1001.0 295:780.0 296:418.0 297:250.0 298:188.0 299:178.0 300:26.0 301:81.0 303:60.0 304:247.0 305:6305.0 306:1969.0 307:1067.0 308:738.0 309:446.0 310:543.0 311:449.0 312:302.0 313:128.0 314:194.0 315:110.0 316:89.0 317:201.0 318:3276.0 319:1370.0 320:578.0 321:219.0 322:61.0 323:166.0 324:410.0 325:443.0 326:1647.0 327:689.0 328:791.0 329:204.0 330:147.0 331:127.0 332:75.0 333:54.0 335:80.0 336:78.0 337:173.0 338:177.0 339:258.0 340:276.0 341:459.0 342:275.0 343:308.0 344:126.0 345:70.0 346:75.0 347:66.0 348:41.0 349:61.0 350:112.0 351:861.0 352:600.0 353:3664.0 354:1270.0 355:660.0 356:210.0 357:90.0 358:48.0 359:79.0 360:63.0 361:49.0 362:49.0 363:76.0 364:29.0 365:256.0 366:1113.0 367:8086.0 368:4869.0 369:2615.0 370:888.0 371:308.0 372:97.0 373:81.0 374:108.0 375:122.0 376:105.0 377:116.0 378:114.0 379:134.0 380:101.0 381:667.0 382:10168.0 383:5276.0 384:2459.0 385:812.0 386:279.0 387:107.0 388:65.0 391:32.0 392:36.0 393:226.0 394:130.0 395:97.0 396:65.0 397:62.0 398:72.0 399:119.0 400:127.0 401:114.0 402:87.0 403:47.0 404:56.0 405:28.0 406:50.0 407:53.0 408:68.0 409:93.0 410:42.0 411:124.0 413:134.0 414:130.0 415:109.0 416:103.0 417:121.0 418:85.0 419:123.0 420:104.0 422:80.0 423:81.0 424:104.0 425:376.0 426:193.0 427:198.0 428:82.0 429:98.0 430:80.0 431:88.0 432:402.0 433:366.0 434:245.0 435:139.0 436:83.0 437:56.0 438:112.0 439:288.0 440:3348.0 441:27585.0 442:14448.0 443:7230.0 444:2205.0 445:583.0 446:193.0 447:149.0 448:107.0 449:182.0 450:151.0 451:147.0 452:121.0 453:79.0 454:272.0 455:2957.0 456:18535.0 457:9579.0 458:4552.0 459:1391.0 460:431.0 461:127.0 463:37.0 470:17.0 474:34.0 476:29.0 478:32.0 480:20.0 482:51.0 485:21.0 488:38.0 490:17.0 493:20.0 495:31.0 497:14.0 499:29.0
urea	328888	189	1176	C00086	XSQUKJJJFZCRTK-UHFFFAOYSA-N	85:42530.0 86:38811.0 87:110384.0 88:17717.0 89:8931.0 90:7871.0 91:3005.0 92:1045.0 93:951.0 94:268.0 95:940.0 96:6840.0 97:11155.0 98:9608.0 99:343261.0 100:185876.0 101:58717.0 102:29857.0 103:25687.0 104:5464.0 105:10123.0 106:1223.0 107:2582.0 108:1135.0 109:22.0 110:3558.0 111:25902.0 112:4992.0 113:24277.0 114:34347.0 115:41196.0 116:28689.0 117:32772.0 118:9123.0 119:4609.0 120:30.0 121:540.0 122:265.0 123:493.0 124:520.0 125:1768.0 126:4244.0 127:4703.0 128:4169.0 129:3526.0 130:106062.0 131:84408.0 132:60937.0 133:38750.0 134:13531.0 135:958.0 136:588.0 137:494.0 138:885.0 139:5100.0 141:15621.0 142:2105.0 143:4943.0 144:661.0 145:259.0 146:80978.0 147:1093291.0 148:189610.0 149:83587.0 150:5716.0 151:899.0 152:73.0 155:20624.0 156:4982.0 157:22323.0 158:3062.0 159:1945.0 160:484.0 161:71.0 163:367.0 164:163.0 165:53.0 166:46.0 167:205.0 168:213.0 169:499.0 170:1167.0 171:745281.0 172:131202.0 173:112262.0 174:16464.0 175:5569.0 176:226.0 177:268.0 178:528.0 179:71.0 180:61.0 181:181.0 182:266.0 183:10.0 184:2952.0 185:1075.0 186:35239.0 187:6327.0 188:4325.0 189:452078.0 190:76637.0 191:37414.0 192:3634.0 193:787.0 195:54.0 196:76.0 197:166.0 198:130.0 199:704.0 200:580.0 204:15295.0 205:2693.0 206:1110.0 207:400.0 209:1332.0 210:146.0 211:1242.0 212:165.0 213:63.0 214:15.0 216:28.0 217:41.0 224:57.0 225:31.0 229:74.0 234:44.0 235:69.0 236:46.0 245:773.0 246:297.0 247:152.0 249:61.0 257:238.0 258:83.0 259:18.0 261:478.0 262:162.0 263:122.0 264:60.0 265:30.0 266:73.0 268:27.0 271:67.0 276:201.0 279:75.0 281:122.0 282:41.0 286:62.0 287:68.0 288:70.0 290:60.0 291:54.0 292:62.0 293:7.0 295:56.0 296:60.0 298:63.0 299:106.0 300:37.0 301:89.0 306:67.0 310:82.0 311:10.0 312:66.0 313:26.0 314:80.0 315:48.0 316:22.0 319:53.0 323:69.0 325:86.0 326:60.0 328:68.0 331:104.0 334:57.0 338:54.0 339:83.0 341:85.0 343:7.0 344:74.0 347:57.0 348:9.0 349:61.0 350:15.0 351:50.0 352:59.0 355:78.0 356:75.0 358:78.0 359:101.0 361:63.0 363:59.0 364:60.0 365:42.0 380:72.0 382:89.0 384:39.0 387:73.0 389:50.0 390:64.0 392:74.0 393:49.0 394:74.0 401:83.0 402:57.0 405:44.0 418:67.0 419:21.0 420:65.0 422:67.0 423:66.0 424:60.0 426:91.0 434:77.0 439:23.0 442:78.0 443:17.0 448:92.0 449:44.0 450:22.0 452:42.0 454:73.0 455:20.0 460:59.0 465:52.0 479:56.0 480:18.0 486:35.0 487:32.0 492:20.0 496:19.0 497:61.0 498:48.0 499:61.0
uracil	385816	241	1174	C00106	ISAKRJDGNUQOIC-UHFFFAOYSA-N	85:7501.0 86:34329.0 87:5443.0 88:5529.0 89:1245.0 90:1710.0 91:2717.0 92:617.0 93:270.0 94:231.0 95:475.0 96:1929.0 97:2207.0 98:3686.0 99:85531.0 100:33488.0 101:12996.0 102:3481.0 103:1997.0 104:1436.0 105:2735.0 106:983.0 107:414.0 108:869.0 109:2764.0 110:7455.0 111:1656.0 112:1145.0 113:21290.0 114:3514.0 115:2496.0 116:1970.0 117:3949.0 118:6193.0 119:1613.0 120:1089.0 121:286.0 122:287.0 123:180.0 124:463.0 125:388.0 126:21353.0 127:3558.0 128:1520.0 129:2565.0 130:6008.0 131:9016.0 132:2063.0 133:4923.0 134:53532.0 135:6693.0 136:2320.0 137:244.0 138:1045.0 139:483.0 140:2146.0 141:722.0 142:711.0 143:5473.0 144:1293.0 145:274.0 146:707.0 147:44082.0 148:7361.0 149:3707.0 150:446.0 151:343.0 152:74.0 153:1507.0 154:192.0 155:279.0 156:1062.0 157:1435.0 158:1950.0 159:550.0 160:2082.0 161:426.0 162:239.0 163:28.0 164:5.0 165:963.0 166:707.0 167:815.0 168:346.0 169:2125.0 170:1328.0 171:390.0 172:3956.0 173:1236.0 174:13073.0 175:2609.0 176:1102.0 177:129.0 178:1775.0 179:352.0 180:315.0 181:369.0 182:541.0 183:2406.0 184:61964.0 185:8926.0 186:4523.0 187:883.0 188:280.0 189:94.0 190:30.0 192:20.0 193:3.0 194:62.0 195:18.0 196:78.0 197:257.0 198:426.0 199:341.0 200:1005.0 201:333.0 202:94.0 203:177.0 210:8.0 211:527.0 212:349.0 213:215.0 214:126.0 215:44.0 216:22.0 225:576.0 226:133.0 227:3596.0 228:482.0 229:102.0 231:14.0 236:45.0 237:84.0 239:1697.0 240:621.0 241:43850.0 242:9571.0 243:3942.0 244:635.0 245:63.0 246:73.0 247:16.0 248:81.0 249:25.0 250:58.0 252:7.0 253:24.0 254:83.0 255:21510.0 256:17626.0 257:4696.0 258:1568.0 259:291.0 260:142.0 261:22.0 262:3.0 265:72.0 268:4.0 269:56.0 271:20.0 273:26.0 274:44.0 275:9.0 280:169.0 284:25.0 285:11430.0 286:2490.0 287:1051.0 288:171.0 298:49.0 299:150.0 300:456.0 301:64.0 302:51.0 305:17.0 312:46.0 313:15.0 314:41.0 315:20.0 319:3.0 323:7.0 329:6.0 330:11.0 332:6.0 335:8.0 343:10.0 347:27.0 349:32.0 350:20.0 355:136.0 357:28.0 359:21.0 360:18.0 362:9.0 367:1.0 380:15.0 382:44.0 385:6.0 388:21.0 389:14.0 390:5.0 392:12.0 393:1.0 396:2.0 404:8.0 406:34.0 408:20.0 409:31.0 414:9.0 425:8.0 430:9.0 433:20.0 439:1.0 440:21.0 443:4.0 444:16.0 446:16.0 448:12.0 450:14.0 455:7.0 458:58.0 460:6.0 464:6.0 467:15.0 472:7.0 481:21.0 483:12.0 487:8.0 489:2.0 492:19.0 494:8.0 496:15.0 499:6.0
UDP GlcNAc	627437	226	445675	C00043	LFTYTUAZOPRMMI-CFRASDGPSA-N	85:845.0 87:452.0 89:2984.0 90:244.0 91:2420.0 92:340.0 93:2451.0 94:1045.0 96:781.0 97:30.0 98:359.0 99:1727.0 100:2281.0 101:2398.0 102:454.0 103:8088.0 104:552.0 105:1225.0 106:26.0 107:923.0 108:711.0 109:152.0 110:133.0 111:657.0 112:189.0 113:1290.0 114:724.0 115:1580.0 116:2173.0 117:7350.0 118:603.0 119:1034.0 120:3458.0 121:3047.0 122:548.0 124:126.0 125:99.0 126:135.0 128:1479.0 129:6014.0 130:1188.0 131:2247.0 132:413.0 133:5153.0 134:1091.0 135:533.0 136:410.0 137:70.0 138:145.0 139:44.0 140:184.0 141:136.0 142:557.0 143:997.0 144:723.0 145:24.0 147:13614.0 148:1062.0 149:2058.0 150:549.0 151:124.0 152:190.0 154:270.0 155:307.0 156:2774.0 157:1634.0 158:626.0 159:1886.0 160:949.0 161:129.0 162:17.0 163:1075.0 164:63.0 165:48.0 166:82.0 167:7.0 168:1023.0 169:366.0 170:1823.0 171:236.0 172:305.0 173:907.0 174:347.0 175:368.0 177:298.0 178:90.0 179:80.0 181:17.0 182:1006.0 183:335.0 184:890.0 185:280.0 186:142.0 187:98.0 188:146.0 189:3213.0 190:704.0 191:3291.0 192:480.0 193:592.0 194:145.0 195:138.0 196:410.0 197:249.0 198:1089.0 199:116.0 200:262.0 201:443.0 202:805.0 203:1869.0 204:6221.0 205:1649.0 206:553.0 207:323.0 208:28.0 210:263.0 211:571.0 212:100.0 213:35.0 214:1501.0 215:1253.0 216:292.0 217:10494.0 218:4325.0 219:1199.0 220:233.0 222:60.0 224:450.0 225:29.0 226:3121.0 227:469.0 228:109.0 229:291.0 230:682.0 231:2275.0 232:474.0 233:2373.0 234:387.0 235:139.0 236:34.0 237:14.0 238:14.0 239:163.0 240:123.0 241:141.0 242:43.0 243:272.0 244:186.0 245:73.0 246:286.0 247:100.0 248:8.0 255:13.0 256:97.0 257:100.0 258:129.0 259:91.0 262:7.0 265:272.0 266:40.0 270:67.0 271:2.0 272:352.0 273:84.0 274:123.0 275:213.0 276:35.0 280:49.0 284:198.0 285:51.0 286:93.0 287:106.0 288:12.0 290:26.0 291:56.0 296:17.0 298:2.0 300:323.0 301:147.0 303:25.0 305:72.0 306:38.0 308:18.0 314:605.0 315:173.0 316:552.0 317:201.0 318:872.0 319:660.0 320:203.0 321:77.0 322:32.0 325:13.0 326:19.0 329:124.0 330:49.0 331:10.0 340:21.0 341:7.0 342:32.0 356:30.0 358:28.0 362:10.0 385:15.0 388:7.0 394:19.0 404:45.0 411:7.0 419:50.0 457:3.0 460:4.0 497:9.0
tyrosine	671252	218	6057	C00082	OUYCCCASQSFEME-QMMMGPOBSA-N	85:101.0 86:1059.0 87:458.0 89:659.0 90:823.0 91:1849.0 92:215.0 93:210.0 94:46.0 95:258.0 97:226.0 100:19804.0 101:2641.0 102:1366.0 103:1633.0 104:401.0 105:1066.0 107:424.0 113:79.0 115:546.0 116:116.0 117:900.0 118:715.0 119:703.0 120:181.0 121:365.0 123:63.0 124:32.0 125:60.0 128:317.0 129:136.0 130:2787.0 131:1381.0 132:2378.0 133:2406.0 135:1073.0 136:172.0 137:139.0 138:33.0 143:94.0 144:252.0 145:158.0 146:529.0 147:10139.0 148:2430.0 149:2353.0 150:476.0 151:422.0 152:115.0 155:37.0 157:84.0 159:227.0 160:438.0 161:90.0 162:242.0 163:1331.0 164:643.0 165:825.0 166:96.0 169:32.0 172:179.0 174:587.0 175:359.0 176:348.0 177:396.0 178:202.0 179:5455.0 180:1140.0 181:342.0 182:138.0 185:45.0 187:17.0 188:124.0 189:122.0 190:402.0 191:190.0 192:1175.0 193:407.0 194:72.0 195:66.0 196:16.0 197:40.0 202:114.0 203:494.0 204:170.0 206:77.0 207:709.0 208:34.0 209:152.0 210:62.0 212:13.0 216:31.0 218:45967.0 219:8644.0 220:3534.0 221:583.0 222:132.0 223:194.0 227:27.0 233:17.0 234:99.0 235:57.0 237:39.0 243:15.0 245:27.0 249:65.0 250:37.0 252:41.0 254:38.0 257:12.0 259:17.0 261:29.0 263:25.0 264:89.0 265:437.0 266:152.0 270:23.0 274:34.0 278:11.0 279:159.0 280:3024.0 281:509.0 282:52.0 283:76.0 284:7.0 285:27.0 287:28.0 290:38.0 292:141.0 303:18.0 308:31.0 318:26.0 323:43.0 324:39.0 328:22.0 330:21.0 334:25.0 335:30.0 345:20.0 348:7.0 353:42.0 354:686.0 355:345.0 356:187.0 357:73.0 358:53.0 359:18.0 364:52.0 366:59.0 367:39.0 368:41.0 369:20.0 370:17.0 371:40.0 372:25.0 376:41.0 377:30.0 379:22.0 380:36.0 381:55.0 382:278.0 383:92.0 384:26.0 385:40.0 391:21.0 398:10.0 400:21.0 418:43.0 419:35.0 423:25.0 424:41.0 426:26.0 438:53.0 440:18.0 442:36.0 464:34.0 466:24.0 474:19.0 476:15.0 483:16.0 484:13.0
tryptophan	780482	202	6305	C00078	QIVBCDIJIAJPQS-VIFPVBQESA-N	86:650.0 87:425.0 89:261.0 100:3562.0 101:1584.0 102:1611.0 103:773.0 104:190.0 113:59.0 114:89.0 115:489.0 118:184.0 119:183.0 127:218.0 130:2243.0 131:264.0 132:923.0 133:652.0 144:250.0 145:420.0 146:217.0 147:2097.0 148:245.0 149:212.0 154:44.0 156:266.0 157:161.0 158:212.0 159:339.0 160:439.0 161:112.0 162:7.0 170:343.0 171:149.0 172:244.0 173:187.0 174:182.0 175:114.0 177:48.0 182:53.0 183:28.0 184:219.0 186:457.0 187:53.0 188:390.0 189:222.0 190:515.0 191:181.0 198:133.0 199:225.0 200:1444.0 201:360.0 202:50950.0 203:10013.0 204:2891.0 205:325.0 206:74.0 215:80.0 218:1837.0 219:230.0 220:101.0 230:420.0 233:23.0 238:22.0 239:30.0 240:24.0 241:38.0 242:41.0 247:44.0 250:35.0 251:30.0 264:60.0 266:15.0 272:45.0 280:28.0 282:40.0 290:39.0 291:2652.0 292:727.0 293:366.0 294:18.0 296:23.0 302:20.0 303:194.0 304:23.0 322:37.0 332:33.0 338:45.0 340:22.0 342:26.0 348:42.0 350:28.0 351:27.0 357:27.0 364:22.0 365:15.0 367:18.0 371:17.0 377:107.0 378:56.0 394:26.0 400:29.0 405:86.0 406:64.0 419:24.0 424:18.0 429:27.0 433:18.0 438:28.0 442:26.0 449:17.0 451:25.0 459:35.0 465:14.0 494:23.0 495:13.0 496:19.0 500:23.0
trehalose-6-phosphate	1068812	271	122336	C00689	LABSPYBHMPDTEL-LIZSDCNHSA-N	85:393.0 87:223.0 89:142.0 94:67.0 95:79.0 96:110.0 99:168.0 100:42.0 101:611.0 103:2226.0 104:197.0 109:336.0 110:59.0 111:199.0 113:461.0 114:68.0 115:115.0 116:316.0 118:68.0 123:32.0 126:65.0 127:203.0 129:3215.0 130:233.0 131:185.0 132:73.0 133:1083.0 134:115.0 135:208.0 137:79.0 141:114.0 143:121.0 146:82.0 147:5095.0 148:229.0 149:56.0 150:84.0 151:125.0 153:13.0 155:666.0 156:99.0 157:52.0 158:31.0 159:33.0 161:36.0 163:87.0 167:122.0 169:746.0 170:79.0 171:171.0 172:36.0 173:86.0 177:16.0 181:61.0 182:72.0 183:150.0 184:33.0 185:31.0 189:409.0 190:147.0 191:694.0 193:141.0 195:48.0 197:49.0 199:16.0 201:96.0 203:175.0 204:639.0 205:293.0 206:148.0 207:427.0 208:131.0 211:793.0 212:121.0 213:46.0 215:31.0 217:1531.0 218:386.0 219:205.0 221:225.0 225:144.0 226:43.0 227:288.0 228:58.0 229:35.0 232:61.0 233:58.0 241:59.0 242:262.0 243:433.0 244:178.0 245:184.0 246:54.0 247:88.0 249:41.0 254:87.0 255:35.0 257:59.0 259:50.0 263:40.0 267:45.0 270:167.0 271:3439.0 272:830.0 273:413.0 274:67.0 275:26.0 279:26.0 283:39.0 285:80.0 287:35.0 288:29.0 291:11.0 299:1415.0 300:308.0 301:164.0 302:51.0 303:18.0 305:25.0 306:78.0 313:60.0 314:59.0 315:2984.0 316:799.0 317:537.0 318:130.0 319:36.0 328:14.0 331:84.0 333:64.0 335:37.0 342:31.0 357:83.0 360:22.0 361:404.0 362:120.0 369:38.0 370:76.0 371:6.0 373:46.0 375:13.0 386:58.0 387:980.0 388:414.0 389:201.0 391:16.0 408:15.0 423:175.0 424:20.0 431:9.0 446:25.0 447:7.0 470:25.0 490:24.0
trehalose	948197	191	7427	C01083	HDTRYLNUVZCQOY-LIZSDCNHSA-N	85:94.0 98:34.0 99:34.0 103:3530.0 104:205.0 109:159.0 111:125.0 113:165.0 116:172.0 117:768.0 118:42.0 119:60.0 120:25.0 129:2648.0 130:212.0 131:480.0 132:80.0 133:615.0 135:78.0 139:73.0 140:35.0 147:3851.0 148:529.0 149:300.0 150:65.0 151:32.0 154:24.0 155:298.0 157:181.0 169:1745.0 170:122.0 171:166.0 173:76.0 174:14.0 177:56.0 181:35.0 189:344.0 190:84.0 191:3330.0 192:394.0 193:183.0 199:37.0 202:16.0 205:62.0 206:30.0 207:87.0 216:17.0 217:1688.0 218:232.0 219:78.0 227:35.0 229:97.0 230:43.0 231:56.0 233:31.0 234:37.0 235:22.0 241:72.0 243:523.0 244:124.0 245:132.0 246:21.0 247:41.0 253:23.0 255:17.0 259:37.0 263:21.0 265:25.0 271:435.0 272:78.0 273:32.0 280:16.0 286:15.0 291:35.0 293:20.0 305:41.0 313:16.0 316:14.0 318:25.0 319:98.0 331:203.0 332:39.0 345:44.0 346:15.0 361:2966.0 362:928.0 363:379.0 364:46.0 415:12.0 421:14.0 434:13.0 444:13.0 454:16.0 463:21.0 464:24.0
trans-4-hydroxyproline	484934	140	5810	C01157	PMMYEEVYMWASQN-DMTCNVIQSA-N	86:372.0 89:284.0 90:59.0 91:69.0 92:49.0 93:31.0 94:113.0 98:417.0 99:325.0 100:732.0 101:893.0 102:221.0 103:507.0 104:90.0 105:127.0 108:76.0 113:184.0 115:459.0 116:227.0 117:406.0 118:167.0 119:229.0 121:37.0 122:66.0 124:225.0 129:565.0 131:516.0 132:187.0 133:938.0 135:153.0 137:32.0 138:53.0 140:11400.0 141:1426.0 142:1450.0 143:252.0 144:87.0 145:79.0 147:2770.0 148:205.0 149:527.0 150:112.0 152:56.0 158:335.0 159:132.0 160:47.0 161:59.0 167:37.0 168:89.0 170:174.0 171:68.0 172:129.0 173:41.0 174:94.0 175:71.0 178:97.0 181:14.0 183:52.0 184:68.0 185:36.0 187:73.0 188:191.0 189:7.0 191:52.0 194:23.0 196:28.0 206:36.0 211:42.0 212:24.0 214:244.0 215:107.0 216:109.0 228:105.0 229:65.0 230:8425.0 231:1487.0 232:456.0 235:14.0 237:23.0 239:17.0 244:28.0 250:36.0 255:28.0 279:45.0 285:37.0 288:28.0 289:23.0 290:24.0 298:33.0 299:49.0 304:201.0 305:68.0 306:55.0 312:16.0 313:15.0 314:14.0 315:31.0 317:15.0 322:20.0 326:22.0 327:9.0 328:39.0 329:16.0 330:31.0 332:89.0 333:53.0 334:57.0 335:16.0 340:19.0 343:40.0 348:6.0 352:14.0 355:10.0 356:34.0 359:18.0 361:17.0 362:19.0 363:48.0 374:23.0 379:23.0 383:18.0 385:14.0 387:17.0 389:14.0 394:18.0 398:19.0 402:31.0 403:14.0 404:60.0 405:108.0 407:40.0 415:17.0 417:21.0 420:34.0 421:19.0 422:22.0 423:21.0 425:16.0 427:16.0 428:17.0 429:24.0 430:17.0 431:23.0 434:36.0 435:19.0 437:18.0 438:31.0 440:20.0 444:24.0 446:13.0 448:12.0 450:19.0 457:17.0 470:17.0 471:33.0 474:13.0 475:16.0 476:13.0 478:18.0 480:16.0 486:12.0 495:33.0 498:15.0 500:6.0
thymine	420133	255	1135	C00178	RWQNBRDOKXIBIV-UHFFFAOYSA-N	85:666.0 86:403.0 87:19.0 88:154.0 89:59.0 93:39.0 95:146.0 96:167.0 97:1054.0 98:449.0 99:544.0 100:1474.0 101:116.0 102:23.0 105:17.0 106:562.0 107:491.0 108:82.0 109:39.0 110:831.0 111:563.0 112:311.0 113:8547.0 114:897.0 115:368.0 117:358.0 118:32.0 119:29.0 120:1384.0 121:49.0 123:97.0 124:39.0 125:126.0 126:53.0 127:157.0 129:12.0 130:638.0 131:1043.0 132:150.0 133:491.0 134:105.0 136:32.0 138:12.0 139:141.0 140:1749.0 141:240.0 142:107.0 143:162.0 144:100.0 147:5740.0 148:594.0 149:415.0 152:10.0 153:11.0 154:136.0 155:15.0 156:31.0 157:56.0 158:473.0 159:80.0 162:1.0 164:9.0 165:68.0 166:8.0 167:5.0 169:168.0 170:43.0 174:40.0 181:25.0 182:69.0 183:140.0 184:14.0 185:494.0 186:52.0 196:36.0 197:113.0 198:63.0 199:102.0 211:28.0 225:19.0 228:69.0 239:594.0 240:139.0 241:57.0 242:35.0 254:3.0 255:9015.0 256:2108.0 257:800.0 258:145.0 264:10.0 269:50.0 270:2470.0 271:527.0 272:190.0 274:6.0 275:15.0 287:8.0 297:2.0 301:14.0 303:21.0 312:7.0 328:24.0 332:12.0 335:6.0 338:35.0 341:11.0 349:7.0 363:15.0 368:1.0 391:11.0 396:8.0 410:14.0 413:7.0 434:6.0 442:16.0 452:7.0 455:8.0 458:10.0 465:43.0 467:21.0 494:23.0 495:14.0 499:2.0
threonine	408777	218	6288	C00188	AYFVYJQAPQTCCC-GBXIJSLDSA-N	85:3292.0 86:8314.0 87:9239.0 88:2146.0 89:1384.0 90:306.0 91:153.0 92:315.0 94:182.0 97:494.0 98:2338.0 100:29753.0 101:59367.0 102:12275.0 103:7014.0 104:972.0 105:1395.0 108:157.0 109:69.0 110:316.0 112:1534.0 113:915.0 114:5652.0 115:7842.0 116:2291.0 117:82641.0 118:9093.0 119:5575.0 120:42.0 121:295.0 122:99.0 125:29.0 128:17938.0 129:15821.0 130:16106.0 131:15835.0 132:12042.0 133:17512.0 134:3015.0 135:1861.0 136:223.0 139:106.0 141:125.0 142:589.0 143:453.0 144:1957.0 145:997.0 147:35599.0 148:6204.0 149:4547.0 150:415.0 151:404.0 153:72.0 156:188.0 157:440.0 158:2185.0 159:3215.0 160:1970.0 161:779.0 162:374.0 163:463.0 164:255.0 165:120.0 166:108.0 167:57.0 168:61.0 169:104.0 171:333.0 172:911.0 173:493.0 174:1437.0 175:500.0 176:861.0 177:1275.0 178:302.0 179:185.0 181:100.0 182:96.0 183:89.0 186:1460.0 187:457.0 188:670.0 189:592.0 191:1714.0 192:374.0 194:110.0 195:114.0 196:84.0 198:53.0 199:66.0 200:194.0 202:5773.0 203:7957.0 204:3261.0 205:1235.0 207:51.0 211:50.0 213:11.0 214:200.0 216:242.0 217:633.0 218:41522.0 219:49819.0 220:12103.0 221:5405.0 222:443.0 223:303.0 229:18.0 230:425.0 231:154.0 232:614.0 233:218.0 236:92.0 241:63.0 244:68.0 246:145.0 248:487.0 249:159.0 250:20.0 265:73.0 277:125.0 289:65.0 290:59.0 291:9404.0 292:7839.0 293:3479.0 294:896.0 295:353.0 296:95.0 316:28.0 320:1612.0 321:576.0 322:290.0 323:128.0 356:26.0 385:31.0 406:34.0 410:23.0 424:28.0
threonic acid	497572	292	5460407	C01620	JPIJQSOTBSSVTP-STHAYSLISA-N	86:78.0 87:500.0 88:136.0 89:1131.0 90:139.0 91:82.0 95:22.0 98:80.0 99:146.0 101:890.0 102:4177.0 103:5003.0 104:619.0 105:374.0 111:46.0 112:15.0 113:201.0 115:359.0 116:115.0 117:5872.0 118:496.0 119:430.0 121:39.0 128:64.0 129:1372.0 130:3055.0 131:1659.0 132:232.0 133:2893.0 134:460.0 135:237.0 136:30.0 141:29.0 143:619.0 144:80.0 145:104.0 147:16627.0 148:2848.0 149:2024.0 152:34.0 157:244.0 161:71.0 162:29.0 163:159.0 164:34.0 165:37.0 171:24.0 173:41.0 175:180.0 176:24.0 177:400.0 178:76.0 184:25.0 185:30.0 189:700.0 190:172.0 191:229.0 192:57.0 193:39.0 203:215.0 204:454.0 205:2260.0 206:388.0 207:395.0 208:72.0 209:29.0 214:15.0 217:2303.0 218:469.0 219:305.0 220:2310.0 221:932.0 222:293.0 223:98.0 224:18.0 229:33.0 231:44.0 234:15.0 242:24.0 243:17.0 245:385.0 246:72.0 254:22.0 265:16.0 277:34.0 279:33.0 281:18.0 290:15.0 291:317.0 292:2910.0 293:822.0 294:204.0 296:29.0 297:20.0 305:68.0 319:223.0 321:78.0 376:19.0 379:47.0 410:52.0 421:21.0 447:20.0 448:17.0 465:13.0 469:21.0 478:30.0 480:29.0
taurine	558857	326	1123	C00245	XOAAWQZATWQOTB-UHFFFAOYSA-N	85:2200.0 86:489.0 88:22.0 92:9.0 96:30.0 97:14.0 98:123.0 99:686.0 100:873.0 101:49.0 102:24.0 105:91.0 106:415.0 109:86.0 113:365.0 114:216.0 115:39.0 117:123.0 130:500.0 131:150.0 133:773.0 135:3.0 140:8.0 146:5.0 147:1357.0 148:227.0 149:49.0 151:3.0 152:28.0 160:93.0 172:167.0 174:512.0 175:74.0 182:22.0 184:6.0 186:28.0 188:360.0 225:206.0 226:5.0 227:7.0 238:89.0 248:41.0 254:2.0 325:29.0 326:937.0 327:185.0 328:190.0 329:48.0
sulfuric acid	285430	227	1118	C00059	QAOWNCQODCNURD-UHFFFAOYSA-N	85:113.0 86:108.0 87:538.0 88:428.0 89:662.0 90:262.0 91:229.0 93:667.0 94:9.0 95:255.0 98:3.0 100:287.0 101:197.0 102:367.0 103:2198.0 104:347.0 105:612.0 106:734.0 107:554.0 108:204.0 110:148.0 112:2.0 113:165.0 114:3.0 115:2294.0 116:255.0 117:2.0 118:319.0 119:287.0 120:103.0 121:115.0 122:65.0 123:159.0 128:142.0 129:20.0 131:4741.0 132:195.0 133:2156.0 134:448.0 135:543.0 136:136.0 139:1124.0 140:57.0 143:34.0 146:121.0 147:122505.0 148:16550.0 149:8103.0 150:836.0 151:343.0 152:68.0 153:84.0 154:99.0 155:29.0 156:45.0 157:22.0 158:55.0 159:70.0 160:213.0 161:76.0 162:65.0 167:6.0 170:11.0 172:60.0 176:3.0 185:352.0 186:39.0 188:59.0 195:46.0 199:340.0 200:29.0 206:3.0 207:2.0 209:1.0 211:104.0 221:3.0 225:3.0 227:19919.0 228:3386.0 229:2461.0 230:313.0 231:26.0 232:28.0 233:50.0 234:1.0 242:19.0 246:9.0 247:1.0 248:1.0 249:36.0 250:19.0 251:31.0 253:61.0 260:21.0 264:16.0 265:54.0 266:16.0 267:51.0 269:32.0 271:5.0 272:1.0 273:2.0 275:14.0 279:2.0 281:1463.0 282:460.0 283:129.0 284:2.0 285:427.0 286:134.0 287:85.0 290:23.0 294:18.0 296:15.0 298:6.0 309:32.0 315:1.0 325:18.0 328:6.0 343:8.0 349:7.0 352:5.0 361:1.0 363:27.0 365:8.0 369:5.0 370:1.0 373:82.0 376:3.0 379:9.0 381:10.0 389:5.0 402:20.0 407:18.0 435:20.0 440:14.0 442:14.0 447:13.0 453:12.0 459:16.0 460:15.0 471:2.0 477:12.0 487:33.0 491:14.0 494:20.0 497:1.0
sucrose	912704	271	5988	C00089	CZMRCDWAGMRECN-UGDNZRGBSA-N	85:23797.0 86:3499.0 87:23892.0 88:12950.0 89:58321.0 90:5727.0 91:5072.0 92:769.0 93:1945.0 94:1780.0 95:5674.0 96:847.0 97:15080.0 98:3953.0 99:26594.0 100:3626.0 101:68237.0 102:31677.0 103:932335.0 104:85404.0 105:39516.0 106:2237.0 107:1067.0 108:731.0 109:55123.0 110:3888.0 111:24964.0 112:3934.0 113:41505.0 114:9666.0 115:31782.0 116:33587.0 117:219840.0 118:23267.0 119:27738.0 120:2710.0 121:2031.0 122:380.0 123:1459.0 124:716.0 125:8296.0 126:2569.0 127:25628.0 128:7347.0 129:710832.0 130:89620.0 131:138755.0 132:20640.0 133:213288.0 134:29155.0 135:21690.0 136:2273.0 137:2395.0 138:786.0 139:21945.0 140:6962.0 141:31899.0 142:26453.0 143:123116.0 144:16924.0 145:31616.0 146:5593.0 147:1058563.0 148:157850.0 149:138735.0 150:16646.0 151:15340.0 152:2733.0 153:25562.0 154:7366.0 155:104317.0 156:19273.0 157:129808.0 158:17821.0 159:20063.0 160:3242.0 161:11723.0 162:2649.0 163:22856.0 164:4063.0 165:2353.0 166:1826.0 167:8494.0 168:2383.0 169:634829.0 170:90186.0 171:52759.0 172:6909.0 173:23557.0 174:4652.0 175:20559.0 176:3908.0 177:23903.0 178:4283.0 179:2589.0 180:826.0 181:12530.0 182:4128.0 183:39931.0 184:6177.0 185:12383.0 186:2413.0 187:8333.0 188:1966.0 189:135347.0 190:30406.0 191:187704.0 192:33791.0 193:14053.0 194:1674.0 195:1670.0 196:890.0 197:3077.0 198:1161.0 199:19141.0 200:3345.0 201:12806.0 202:5942.0 203:45282.0 204:100026.0 205:77651.0 206:19439.0 207:9923.0 208:2062.0 209:1406.0 210:486.0 211:2599.0 212:1049.0 213:2795.0 214:1224.0 215:35694.0 216:10466.0 217:872071.0 218:202783.0 219:94358.0 220:16590.0 221:38981.0 222:8685.0 223:5638.0 224:1246.0 225:1441.0 226:556.0 227:15491.0 228:4548.0 229:51636.0 230:61719.0 231:50738.0 232:15890.0 233:18837.0 234:5965.0 235:2466.0 236:835.0 237:936.0 238:467.0 239:3887.0 240:1234.0 241:14253.0 242:5497.0 243:205624.0 244:50556.0 245:56145.0 246:14398.0 247:17879.0 248:4288.0 249:2331.0 250:957.0 251:496.0 252:628.0 253:204.0 254:880.0 255:9833.0 256:4831.0 257:60204.0 258:15270.0 259:24508.0 260:5873.0 261:3098.0 262:1346.0 263:3862.0 264:1564.0 265:4763.0 266:1513.0 267:478.0 268:229.0 269:1178.0 270:2594.0 271:238849.0 272:59367.0 273:38129.0 274:7669.0 275:5043.0 276:1501.0 277:4020.0 278:2748.0 279:2422.0 280:1090.0 282:11.0 283:309.0 284:1481.0 285:1096.0 286:581.0 287:1577.0 288:1558.0 289:5102.0 290:2015.0 291:23688.0 292:7974.0 293:8360.0 294:2612.0 295:1016.0 296:519.0 297:678.0 298:392.0 299:442.0 300:223.0 301:764.0 302:587.0 303:6735.0 304:5087.0 305:22392.0 306:10497.0 307:5805.0 308:1944.0 309:881.0 310:932.0 311:663.0 312:326.0 313:393.0 314:275.0 315:768.0 316:668.0 317:10395.0 318:5884.0 319:66890.0 320:27280.0 321:12262.0 322:3448.0 323:1101.0 324:505.0 325:324.0 326:203.0 328:51.0 329:541.0 330:954.0 331:30546.0 332:13437.0 333:8124.0 334:2963.0 335:1661.0 336:661.0 337:567.0 338:264.0 339:115.0 340:58.0 343:181.0 344:464.0 345:9713.0 346:4312.0 347:7434.0 348:3105.0 349:2243.0 350:629.0 351:341.0 352:142.0 353:170.0 354:118.0 355:47.0 356:110.0 357:7.0 358:189.0 359:1360.0 360:20274.0 361:932605.0 362:306548.0 363:152119.0 364:36060.0 365:11193.0 366:2530.0 367:842.0 368:352.0 369:213.0 370:172.0 371:185.0 372:178.0 373:1504.0 374:1299.0 375:546.0 376:300.0 377:1263.0 378:1230.0 379:1101.0 380:570.0 381:555.0 382:218.0 383:182.0 384:138.0 385:152.0 386:200.0 387:123.0 388:185.0 389:154.0 390:32.0 391:358.0 392:226.0 393:545.0 394:264.0 395:309.0 396:332.0 397:343.0 398:355.0 399:402.0 400:491.0 401:308.0 402:451.0 403:450.0 404:554.0 405:962.0 406:808.0 407:688.0 408:487.0 409:458.0 410:326.0 411:400.0 412:268.0 413:406.0 414:334.0 415:5.0 416:160.0 417:380.0 418:425.0 419:534.0 420:554.0 421:762.0 422:576.0 423:490.0 424:386.0 425:328.0 426:329.0 427:367.0 428:217.0 429:57.0 430:4.0 431:126.0 432:137.0 433:502.0 434:539.0 435:5099.0 436:9801.0 437:108866.0 438:52513.0 439:28274.0 440:8717.0 441:2505.0 442:490.0 443:107.0 444:7.0 449:639.0 450:8775.0 451:52977.0 452:25331.0 453:12960.0 454:4109.0 455:1041.0 456:228.0 457:73.0 458:16.0 459:10.0 460:18.0 462:31.0 463:1411.0 464:1235.0 465:687.0 466:387.0 467:879.0 468:380.0 469:159.0 477:38.0 478:36.0 479:59.0 480:36.0 481:422.0 482:170.0 489:40.0 490:1.0 492:1.0
stearic acid	787622	117	5281	C01530	QIQXTHQIDYTFRH-UHFFFAOYSA-N	85:4191.0 86:1569.0 87:1271.0 88:840.0 89:3341.0 90:339.0 91:1247.0 92:198.0 93:2558.0 94:311.0 95:7043.0 96:882.0 97:6832.0 98:5171.0 99:2925.0 100:405.0 101:1507.0 102:583.0 103:508.0 104:58.0 105:3188.0 106:306.0 107:1125.0 108:164.0 109:2130.0 110:377.0 111:3168.0 112:1361.0 113:512.0 114:158.0 115:1020.0 116:7267.0 117:126653.0 118:11937.0 119:4908.0 120:246.0 121:958.0 122:149.0 123:575.0 124:147.0 125:666.0 126:415.0 127:697.0 128:532.0 129:56778.0 130:7031.0 131:18263.0 132:45805.0 133:9677.0 134:1780.0 135:885.0 136:135.0 137:217.0 138:127.0 139:357.0 140:171.0 141:299.0 142:228.0 143:4038.0 144:541.0 145:27042.0 146:3353.0 147:1102.0 149:168.0 153:150.0 154:324.0 155:367.0 156:77.0 157:1003.0 158:210.0 159:2327.0 160:316.0 161:100.0 162:21.0 163:126.0 167:179.0 168:163.0 169:39.0 170:39.0 171:1933.0 172:324.0 173:547.0 174:348.0 175:66.0 181:175.0 182:62.0 183:67.0 185:2857.0 186:450.0 187:1684.0 188:555.0 189:137.0 193:32.0 195:80.0 199:574.0 200:167.0 201:4684.0 202:727.0 203:171.0 204:30.0 205:26.0 208:27.0 209:84.0 210:132.0 211:53.0 212:21.0 213:548.0 214:123.0 215:604.0 216:130.0 217:63.0 218:32.0 219:59.0 220:41.0 223:267.0 224:47.0 226:24.0 227:613.0 228:154.0 229:217.0 230:96.0 231:37.0 235:40.0 237:91.0 239:28.0 240:27.0 241:660.0 242:183.0 243:514.0 244:216.0 246:26.0 249:19.0 255:363.0 256:97.0 257:916.0 258:226.0 259:59.0 260:25.0 261:31.0 265:29.0 267:25.0 269:151.0 270:23.0 271:336.0 272:128.0 273:38.0 277:28.0 283:144.0 284:58.0 285:135.0 286:40.0 287:36.0 297:744.0 298:287.0 299:297.0 300:86.0 301:31.0 306:25.0 309:39.0 310:41.0 311:122.0 312:95.0 313:776.0 314:252.0 315:107.0 322:14.0 325:52.0 327:116.0 331:32.0 340:708.0 341:11795.0 342:4029.0 343:984.0 344:173.0 346:19.0 356:1056.0 357:347.0 358:130.0 363:31.0 365:20.0 366:14.0 378:28.0 387:12.0 391:12.0 393:18.0 396:30.0 399:28.0 408:16.0 411:23.0 417:13.0 419:19.0 429:26.0 431:40.0 434:17.0 435:25.0 442:26.0 444:38.0 459:20.0 470:30.0 498:17.0 500:21.0
spermidine	792924	144	1102	C00315	ATHGHQPFGPMSJY-UHFFFAOYSA-N	86:2249.0 87:97.0 88:90.0 98:50.0 99:209.0 100:1315.0 101:269.0 102:322.0 103:48.0 112:85.0 114:376.0 115:652.0 116:3899.0 117:324.0 118:176.0 123:24.0 126:189.0 128:490.0 129:447.0 130:615.0 131:43.0 132:12.0 140:80.0 142:727.0 144:4737.0 145:505.0 146:609.0 154:339.0 155:8.0 156:1970.0 157:646.0 158:219.0 159:4.0 160:1566.0 161:106.0 162:47.0 168:3.0 170:695.0 171:46.0 172:1272.0 173:230.0 174:2750.0 175:435.0 176:137.0 183:4.0 186:220.0 188:58.0 200:279.0 201:380.0 202:18.0 214:206.0 217:55.0 243:7.0 245:56.0 255:8.0
shikimic acid	611100	204	8742	C00493	JXOHGGNKMLTUBP-HSUXUTPPSA-N	85:149.0 87:51.0 89:152.0 90:30.0 91:290.0 92:189.0 93:498.0 94:99.0 95:323.0 96:150.0 97:191.0 98:58.0 99:248.0 100:45.0 101:676.0 103:796.0 104:122.0 105:435.0 107:157.0 108:97.0 109:114.0 111:293.0 112:57.0 113:62.0 114:60.0 115:150.0 116:435.0 117:504.0 118:76.0 119:240.0 121:261.0 122:62.0 123:242.0 125:205.0 126:81.0 128:58.0 131:777.0 132:71.0 133:2652.0 134:351.0 135:280.0 137:3.0 138:27.0 139:53.0 141:337.0 143:44.0 145:48.0 147:8875.0 148:1647.0 149:602.0 150:80.0 151:285.0 152:59.0 153:181.0 155:91.0 156:46.0 157:116.0 158:43.0 159:33.0 160:9.0 161:39.0 162:32.0 163:116.0 165:215.0 166:127.0 167:599.0 168:106.0 169:196.0 171:62.0 172:26.0 173:54.0 175:61.0 176:31.0 177:163.0 178:60.0 179:111.0 180:223.0 181:366.0 182:162.0 183:142.0 184:73.0 186:26.0 187:56.0 188:14.0 189:1393.0 190:353.0 191:657.0 192:158.0 193:561.0 194:120.0 195:371.0 196:78.0 197:95.0 199:52.0 200:56.0 204:20604.0 205:3409.0 206:1363.0 207:196.0 208:27.0 209:125.0 210:59.0 211:53.0 212:47.0 213:51.0 215:124.0 217:149.0 218:42.0 219:28.0 220:23.0 221:162.0 222:35.0 223:167.0 224:85.0 225:38.0 226:40.0 227:71.0 229:99.0 230:56.0 232:85.0 233:38.0 237:43.0 238:16.0 239:162.0 240:71.0 241:129.0 242:44.0 243:201.0 244:85.0 245:41.0 246:36.0 248:17.0 249:33.0 250:52.0 252:28.0 253:109.0 254:579.0 255:795.0 256:284.0 257:155.0 258:109.0 262:12.0 263:19.0 265:72.0 267:229.0 268:23.0 269:104.0 270:32.0 272:15.0 275:20.0 282:267.0 283:96.0 284:22.0 289:22.0 291:13.0 292:19.0 298:15.0 299:19.0 305:86.0 308:32.0 311:24.0 312:51.0 316:31.0 329:60.0 330:51.0 331:125.0 332:60.0 340:27.0 341:50.0 343:58.0 345:14.0 346:10.0 347:37.0 348:32.0 351:22.0 354:19.0 355:35.0 356:128.0 357:362.0 358:136.0 359:57.0 360:40.0 364:33.0 367:38.0 368:17.0 371:10.0 372:281.0 373:92.0 378:26.0 381:14.0 383:16.0 385:25.0 387:24.0 389:37.0 391:28.0 393:37.0 395:36.0 398:28.0 407:42.0 408:17.0 410:25.0 414:12.0 415:21.0 417:30.0 429:38.0 432:29.0 440:39.0 447:51.0 448:61.0 455:24.0 460:14.0 461:45.0 462:15.0 463:59.0 466:23.0 484:22.0 486:34.0 491:36.0 495:17.0 500:20.0
serine	395020	218	5951	C00065	MTCFGRXMJLQNBG-REOHCLBHSA-N	85:536.0 86:1604.0 87:945.0 88:1874.0 89:1384.0 90:199.0 91:148.0 95:84.0 97:103.0 98:189.0 99:283.0 100:23226.0 101:3557.0 102:1780.0 103:3612.0 104:267.0 105:217.0 109:46.0 110:192.0 112:43.0 113:186.0 114:2146.0 115:2068.0 116:7090.0 117:3142.0 118:630.0 119:872.0 120:104.0 122:24.0 125:17.0 128:249.0 129:255.0 130:1752.0 131:2506.0 132:2800.0 133:5975.0 134:1177.0 135:499.0 141:90.0 142:206.0 143:121.0 144:668.0 145:32.0 146:414.0 147:14531.0 148:2504.0 149:1227.0 150:126.0 157:40.0 158:390.0 159:310.0 160:296.0 161:122.0 162:43.0 163:590.0 164:121.0 165:70.0 166:84.0 169:7.0 172:402.0 173:143.0 174:860.0 175:147.0 184:25.0 185:40.0 187:24.0 188:5324.0 189:1923.0 190:881.0 191:276.0 195:12.0 197:63.0 202:45.0 203:554.0 204:28685.0 205:5213.0 206:2037.0 207:190.0 208:13.0 216:814.0 217:197.0 218:15869.0 219:2802.0 220:1080.0 221:283.0 222:88.0 231:55.0 242:14.0 246:39.0 263:14.0 265:31.0 267:39.0 278:1032.0 279:303.0 280:81.0 306:362.0 307:69.0 308:81.0 310:24.0 315:34.0 329:13.0 359:32.0 360:29.0 441:16.0 450:22.0 451:17.0 489:25.0 490:9.0 492:26.0 494:28.0 498:18.0 500:20.0
sarcosine	266344	116	7311726	C00213	FSYKKLYZXJSNPZ-UHFFFAOYSA-N	85:1534.0 86:6378.0 87:2807.0 88:1766.0 93:155.0 94:368.0 97:229.0 98:31.0 99:179.0 100:2630.0 101:1742.0 102:4649.0 103:3435.0 104:154.0 105:621.0 106:143.0 107:797.0 108:286.0 109:293.0 110:1339.0 111:29.0 112:243.0 114:1426.0 115:2161.0 116:155109.0 117:16196.0 118:5632.0 119:1259.0 120:1729.0 121:259.0 122:94.0 124:88.0 125:68.0 128:175.0 129:78.0 130:1966.0 131:2583.0 132:754.0 133:727.0 134:4404.0 136:152.0 140:656.0 141:120.0 142:50.0 143:356.0 144:1123.0 145:336.0 147:27946.0 148:831.0 149:506.0 150:220.0 161:235.0 165:85.0 169:182.0 179:45.0 184:3228.0 185:365.0 186:292.0 187:38.0 190:5032.0 191:898.0 192:371.0 193:68.0 200:132.0 204:163.0 208:48.0 218:1768.0 219:87.0 224:40.0 227:1331.0 229:119.0 242:221.0 243:25.0 267:603.0 268:71.0 307:65.0 318:44.0 337:53.0 351:65.0 352:63.0 355:330.0 367:42.0 370:54.0 409:36.0 416:51.0 422:47.0 425:35.0 427:40.0 431:42.0 451:46.0 490:78.0 492:53.0 499:38.0
saccharopine	865907	156	160556	C00449	ZDGJAHTZVHVLOT-YUMQZZPRSA-N	85:851.0 86:397.0 89:213.0 91:203.0 93:102.0 94:476.0 95:391.0 96:1012.0 97:46.0 98:1630.0 99:259.0 100:1770.0 101:259.0 102:685.0 103:932.0 104:357.0 105:78.0 106:72.0 110:299.0 111:161.0 112:307.0 114:654.0 115:642.0 116:745.0 117:1726.0 118:143.0 119:349.0 120:307.0 122:1081.0 123:241.0 124:129.0 126:202.0 128:1181.0 129:821.0 130:314.0 131:1158.0 132:1053.0 133:919.0 134:311.0 135:94.0 136:33.0 137:85.0 138:238.0 140:497.0 141:219.0 142:886.0 143:268.0 147:5689.0 148:896.0 149:1369.0 150:376.0 151:70.0 154:455.0 155:1088.0 156:5782.0 157:1219.0 158:871.0 159:405.0 160:147.0 161:70.0 165:150.0 166:103.0 167:271.0 168:882.0 169:366.0 170:179.0 172:164.0 173:339.0 175:91.0 177:42.0 182:129.0 183:123.0 184:391.0 185:189.0 186:650.0 187:102.0 188:323.0 189:5.0 190:101.0 191:93.0 195:25.0 197:66.0 198:249.0 200:951.0 201:61.0 202:134.0 203:55.0 204:358.0 205:406.0 207:187.0 212:261.0 213:130.0 214:130.0 215:192.0 218:525.0 219:187.0 221:31.0 222:129.0 224:149.0 226:166.0 229:48.0 230:474.0 237:17.0 239:139.0 240:2462.0 241:536.0 242:141.0 247:17.0 248:14.0 256:126.0 259:85.0 267:1108.0 268:199.0 269:171.0 271:31.0 272:152.0 273:51.0 274:1979.0 275:524.0 276:191.0 277:10.0 283:15.0 287:12.0 290:12.0 291:62.0 294:27.0 299:72.0 304:31.0 309:52.0 311:25.0 313:85.0 314:298.0 315:9.0 316:34.0 321:10.0 327:69.0 329:49.0 330:62.0 343:96.0 344:40.0 345:37.0 346:92.0 348:52.0 349:44.0 350:12.0 357:4315.0 358:1308.0 359:688.0 360:90.0 361:61.0 364:84.0 365:67.0 366:26.0 369:114.0 373:91.0 375:45.0 376:51.0 379:35.0 388:19.0 416:60.0 417:62.0 418:83.0 431:229.0 432:155.0 433:84.0 438:28.0 441:8.0 443:69.0 445:20.0 447:139.0 449:46.0 450:8.0 459:156.0 473:79.0 474:130.0 475:31.0 483:11.0 496:19.0
ribose	553135	217	5779	C00121	HMFHBZSHGGEWLO-SOOFDHNKSA-N	85:8071.0 86:9472.0 87:11706.0 88:7002.0 89:91105.0 90:8121.0 91:4369.0 92:716.0 93:150.0 94:1908.0 95:1008.0 96:977.0 97:1171.0 98:3992.0 99:8420.0 100:38767.0 101:35431.0 102:21246.0 103:1062555.0 104:101843.0 105:73545.0 106:4592.0 107:540.0 108:433.0 109:560.0 110:342.0 111:3649.0 112:4750.0 113:10117.0 114:23592.0 115:17668.0 116:13805.0 117:109230.0 118:11975.0 119:17425.0 120:1771.0 121:1068.0 122:264.0 123:223.0 124:490.0 125:776.0 126:5174.0 127:6186.0 128:8002.0 129:97814.0 130:22694.0 131:49810.0 132:9013.0 133:126184.0 134:16740.0 135:11510.0 136:1035.0 137:500.0 138:344.0 139:493.0 140:3254.0 141:3357.0 142:9748.0 143:22182.0 144:4227.0 145:17074.0 146:3198.0 147:375117.0 148:57262.0 149:40239.0 150:4364.0 151:3292.0 152:1340.0 153:638.0 154:1442.0 155:901.0 156:2535.0 157:6798.0 158:14162.0 159:5779.0 160:88878.0 161:22083.0 162:5650.0 163:18841.0 164:2923.0 165:1841.0 166:742.0 167:788.0 168:8599.0 169:3141.0 170:3149.0 171:1006.0 172:5705.0 173:8342.0 174:13824.0 175:13239.0 176:2858.0 177:4854.0 178:983.0 179:658.0 180:226.0 181:294.0 182:780.0 183:469.0 184:1475.0 185:1038.0 186:2184.0 187:1389.0 188:1498.0 189:153465.0 190:31254.0 191:45785.0 192:7932.0 193:3678.0 194:628.0 195:210.0 196:224.0 197:244.0 198:6099.0 199:1204.0 200:4140.0 201:7215.0 202:2512.0 203:5654.0 204:34320.0 205:40466.0 206:9207.0 207:7314.0 208:1426.0 209:633.0 210:149.0 212:74.0 213:144.0 214:1492.0 215:2974.0 216:12410.0 217:452771.0 218:98512.0 219:44043.0 220:7266.0 221:9298.0 222:2680.0 223:805.0 224:547.0 226:505.0 227:230.0 228:2641.0 229:1503.0 230:2441.0 231:8395.0 232:5639.0 233:28087.0 234:10537.0 235:3493.0 236:765.0 237:380.0 238:138.0 239:4.0 240:1827.0 241:924.0 242:4523.0 243:2187.0 244:1605.0 245:628.0 246:2106.0 247:655.0 248:3408.0 249:755.0 250:373.0 251:248.0 252:219.0 253:185.0 254:241.0 255:331.0 256:3267.0 257:3399.0 258:1663.0 259:853.0 260:650.0 261:564.0 262:10720.0 263:3160.0 264:1409.0 265:884.0 266:337.0 267:347.0 268:197.0 269:249.0 270:271.0 271:264.0 272:2570.0 273:753.0 274:5826.0 275:1595.0 276:872.0 277:34584.0 278:10808.0 279:5827.0 280:1564.0 281:536.0 282:286.0 283:236.0 284:153.0 285:130.0 286:34.0 287:39.0 288:2420.0 289:726.0 290:801.0 291:3553.0 292:1079.0 293:635.0 294:186.0 295:68.0 296:25.0 298:31.0 299:4.0 301:86.0 302:522.0 303:229.0 304:371.0 305:2483.0 306:1911.0 307:136807.0 308:40304.0 309:20680.0 310:4279.0 311:1105.0 312:81.0 313:167.0 314:138.0 315:217.0 316:1467.0 317:526.0 318:724.0 319:1128.0 320:646.0 321:177.0 322:41.0 323:45.0 324:4.0 325:3.0 327:13.0 328:21.0 329:21.0 330:1832.0 331:2180.0 332:1221.0 333:603.0 334:141.0 335:15.0 336:43.0 337:24.0 339:27.0 341:17.0 342:10.0 344:19.0 345:27.0 346:252.0 347:21.0 348:14.0 349:18.0 353:35.0 354:19.0 360:8.0 361:25.0 362:2533.0 363:773.0 364:819.0 365:175.0 366:38.0 368:5.0 370:3.0 371:16.0 372:20.0 377:11.0 378:69.0 380:30.0 385:1.0 387:4.0 388:5.0 394:9.0 399:4.0 401:21.0 404:25.0 407:2.0 409:12.0 417:25.0 419:11.0 420:205.0 421:262.0 422:114.0 423:89.0 435:2.0 436:43.0 437:30.0 438:8.0 439:26.0 446:14.0 452:522.0 453:195.0 454:33.0 455:22.0 460:12.0 465:1.0 466:36.0 467:703.0 468:366.0 469:175.0 470:52.0 471:3.0 472:23.0 481:14.0 483:34.0 489:11.0 500:1.0
raffinose	1120886	361	439242	C00492	MUPFEKGTMRGPLJ-ZQSKZDJDSA-N	85:33.0 86:57.0 89:118.0 97:9.0 99:119.0 101:141.0 103:2918.0 104:200.0 109:167.0 113:29.0 115:39.0 116:161.0 117:590.0 119:118.0 127:20.0 129:3784.0 130:442.0 131:389.0 132:40.0 133:755.0 139:34.0 141:95.0 142:74.0 143:448.0 144:16.0 145:42.0 147:2732.0 148:202.0 149:232.0 150:2.0 153:60.0 155:407.0 156:35.0 157:463.0 158:48.0 159:18.0 161:17.0 162:10.0 163:129.0 169:2550.0 170:335.0 171:169.0 173:16.0 175:16.0 176:9.0 177:47.0 183:139.0 187:22.0 189:460.0 190:124.0 191:1240.0 192:156.0 193:279.0 199:126.0 201:69.0 203:142.0 204:2972.0 205:718.0 206:169.0 207:660.0 208:195.0 209:20.0 215:119.0 216:26.0 217:3764.0 218:881.0 219:323.0 220:12.0 221:196.0 222:14.0 229:132.0 230:216.0 231:139.0 232:98.0 243:746.0 244:120.0 245:188.0 246:21.0 251:50.0 252:38.0 257:109.0 259:33.0 267:57.0 269:3.0 271:759.0 272:96.0 273:117.0 275:14.0 281:115.0 283:60.0 289:15.0 291:66.0 293:16.0 294:7.0 305:51.0 313:9.0 317:6.0 319:155.0 320:74.0 322:1.0 325:10.0 327:112.0 331:56.0 333:31.0 341:47.0 345:9.0 355:13.0 361:3329.0 362:1057.0 363:522.0 364:42.0 433:5.0 437:412.0 438:132.0 439:69.0 451:206.0 452:56.0 453:36.0 489:9.0
pyruvic acid	213805	174	1060	C00022	LCTONWCANYUPML-UHFFFAOYSA-N	86:84.0 89:7609.0 90:671.0 91:90.0 98:6.0 99:2390.0 100:1953.0 101:104.0 110:81.0 114:306.0 115:3591.0 116:333.0 117:2148.0 118:94.0 130:355.0 136:66.0 143:134.0 144:3.0 148:23.0 158:709.0 159:180.0 160:5.0 173:5.0 174:9542.0 175:1130.0 176:403.0 184:60.0 189:139.0 191:166.0 199:33.0 208:6.0 209:2.0 210:1.0 228:22.0 247:1.0 251:9.0 296:2.0 297:1.0 318:6.0 322:9.0 425:10.0
pyrrole-2-carboxylic acid	394886	240	12473	C05942	WRHZVMBBRYBTKZ-UHFFFAOYSA-N	85:197.0 86:123.0 87:373.0 88:254.0 92:277.0 93:53.0 94:332.0 96:322.0 98:159.0 99:30.0 101:198.0 102:209.0 105:114.0 106:250.0 107:47.0 108:1034.0 109:208.0 110:50.0 111:112.0 113:272.0 114:245.0 117:297.0 118:440.0 119:305.0 120:140.0 121:17.0 122:88.0 123:107.0 124:325.0 125:87.0 126:128.0 128:224.0 131:462.0 132:437.0 134:339.0 135:95.0 136:231.0 137:168.0 142:216.0 143:18.0 144:112.0 145:145.0 146:176.0 147:4708.0 148:1104.0 149:844.0 150:282.0 151:73.0 152:583.0 153:101.0 154:123.0 155:66.0 156:114.0 157:56.0 160:297.0 161:113.0 162:97.0 163:436.0 164:159.0 165:141.0 166:2098.0 167:656.0 168:212.0 170:56.0 173:136.0 175:166.0 176:165.0 179:16.0 180:158.0 181:46.0 183:114.0 184:101.0 185:40.0 189:386.0 192:91.0 193:66.0 194:34.0 195:24.0 196:361.0 197:109.0 198:319.0 199:99.0 200:57.0 201:27.0 203:145.0 206:871.0 208:90.0 209:52.0 210:64.0 214:32.0 219:377.0 220:178.0 221:116.0 223:42.0 226:29.0 233:54.0 235:28.0 237:20.0 238:63.0 239:46.0 240:3249.0 241:688.0 242:304.0 243:72.0 244:73.0 247:27.0 251:32.0 253:7.0 254:178.0 255:363.0 256:119.0 262:27.0 278:58.0 280:114.0 300:33.0 306:47.0 308:77.0 309:14.0 316:28.0 324:30.0 334:22.0 341:8.0 345:21.0 353:21.0 379:18.0 384:25.0 387:21.0 388:16.0 391:29.0 393:35.0 399:20.0 403:30.0 411:36.0 413:22.0 423:32.0 428:26.0 429:25.0 437:37.0 438:9.0 439:30.0 442:32.0 446:43.0 449:25.0 453:30.0 462:6.0 466:36.0 468:40.0 473:14.0 474:24.0 476:26.0 481:44.0 484:34.0 485:15.0 487:14.0 488:41.0 489:30.0 491:43.0 492:8.0 493:28.0
pyrophosphate	327517	110	1023	C00013	XPPKVPWEQAFLFU-UHFFFAOYSA-N	85:59.0 86:424.0 88:3996.0 89:1099.0 90:521.0 91:2992.0 92:542.0 93:556.0 94:176.0 95:7.0 98:486.0 99:22.0 100:644.0 101:127.0 102:321.0 103:699.0 104:316.0 105:878.0 106:720.0 107:2656.0 108:521.0 109:1698.0 110:90323.0 111:3584.0 113:74.0 114:44.0 115:1098.0 116:32.0 117:291.0 118:249.0 119:1334.0 120:399.0 121:1855.0 122:318.0 123:1116.0 124:21.0 125:322.0 131:709.0 132:202.0 133:5324.0 134:2658.0 135:4880.0 136:799.0 137:6154.0 138:647.0 139:743.0 140:282.0 141:256.0 142:44.0 143:64.0 147:2214.0 148:31.0 149:472.0 150:244.0 151:1513.0 152:174.0 153:243.0 154:62.0 155:329.0 157:30.0 159:1066.0 160:155.0 161:169.0 162:4.0 163:771.0 164:234.0 165:333.0 166:81.0 167:269.0 168:44.0 169:254.0 170:38.0 172:207.0 174:69.0 175:10.0 177:129.0 178:92.0 179:199.0 180:5.0 181:909.0 182:162.0 183:227.0 184:488.0 185:162.0 186:52.0 187:46.0 188:12.0 189:7.0 190:6.0 193:35.0 194:661.0 195:1742.0 196:252.0 197:324.0 198:48.0 199:289.0 200:6.0 201:26.0 209:486.0 210:432.0 211:5501.0 212:852.0 213:510.0 214:47.0 215:118.0 216:562.0 217:55.0 218:16.0 220:23.0 223:9.0 224:36.0 225:2749.0 226:562.0 227:3063.0 228:664.0 229:897.0 230:167.0 231:96.0 236:19.0 238:471.0 239:108.0 240:249.0 241:6516.0 242:1162.0 243:900.0 244:222.0 245:33.0 246:18.0 248:20.0 250:7.0 254:745.0 255:195.0 256:884.0 257:163.0 258:87.0 260:3.0 261:4.0 263:3.0 266:33.0 276:17.0 282:591.0 283:33.0 288:5.0 299:3.0 305:8.0 315:2.0 331:60.0 332:16.0 335:193.0 336:7556.0 337:1641.0 338:803.0 339:121.0 347:6.0 351:317.0 352:85.0 353:19.0 374:3.0 398:4.0 401:6.0 403:11.0 410:12.0 414:12.0 438:8.0 452:5.0 457:2.0 460:2.0 470:8.0 478:3.0 481:1.0 488:4.0
putrescine	588119	174	1045	C00138	KIDHWZJUCRJVML-UHFFFAOYSA-N	85:624.0 86:17614.0 87:1954.0 88:701.0 95:37.0 96:1.0 97:93.0 98:646.0 99:2310.0 100:8640.0 101:1171.0 102:973.0 103:9.0 110:382.0 111:26.0 112:811.0 113:463.0 114:1772.0 115:664.0 116:1599.0 117:894.0 118:197.0 124:16.0 125:39.0 126:2092.0 127:226.0 128:1088.0 129:243.0 130:4521.0 131:1582.0 132:862.0 140:655.0 141:77.0 142:1872.0 143:265.0 144:500.0 145:66.0 146:2422.0 153:32.0 156:175.0 158:658.0 159:41.0 160:306.0 161:249.0 162:38.0 167:11.0 170:321.0 171:88.0 172:4206.0 173:1002.0 174:64169.0 175:12035.0 176:5347.0 177:502.0 178:41.0 184:47.0 185:2.0 186:296.0 187:692.0 188:367.0 189:59.0 197:135.0 198:99.0 199:162.0 200:3458.0 201:589.0 202:310.0 211:2.0 212:60.0 213:29.0 214:4453.0 215:873.0 216:342.0 228:51.0 229:24.0 242:2.0 361:457.0 362:101.0 363:68.0 376:189.0 377:35.0
propane-1,3-diol NIST	214380	177	10442	C02457	YPFDHNVEDLHUCE-UHFFFAOYSA-N	85:801.0 86:145.0 87:673.0 99:342.0 100:269.0 101:1134.0 102:390.0 103:1442.0 104:191.0 105:263.0 113:55.0 115:7165.0 116:474.0 119:330.0 129:59.0 130:5199.0 131:1969.0 133:1784.0 135:367.0 145:32.0 147:17505.0 148:2962.0 149:1307.0 150:157.0 151:34.0 163:52.0 164:30.0 176:36.0 177:1417.0 178:147.0 179:81.0 180:21.0 183:38.0 186:23.0 192:22.0 201:32.0 203:21.0 205:278.0 213:45.0 227:17.0 231:24.0 235:29.0 241:30.0 251:33.0 269:24.0 279:50.0 286:13.0 353:13.0 356:13.0 371:32.0 374:26.0 379:17.0 391:22.0 396:18.0 405:19.0 406:20.0 417:18.0 419:22.0 435:15.0 436:24.0 446:13.0 500:20.0
proline	364716	142	145742	C00148	ONIBWKKTOPOVIA-BYPYZUCNSA-N	85:2056.0 86:1998.0 87:940.0 88:328.0 89:338.0 90:51.0 92:149.0 94:210.0 95:311.0 96:577.0 97:573.0 98:1498.0 99:2820.0 100:4125.0 101:1740.0 102:731.0 103:1654.0 104:106.0 105:427.0 106:176.0 107:465.0 108:67.0 109:52.0 110:311.0 111:232.0 112:301.0 113:996.0 114:329.0 115:1985.0 116:429.0 117:1213.0 118:146.0 119:466.0 120:44.0 121:71.0 122:64.0 123:52.0 124:625.0 125:120.0 126:878.0 127:934.0 128:807.0 129:255.0 131:2440.0 132:478.0 133:3064.0 134:570.0 135:94.0 138:158.0 139:151.0 140:2324.0 141:1105.0 142:160084.0 143:21857.0 144:6216.0 145:351.0 147:17915.0 148:2674.0 149:1091.0 150:66.0 152:85.0 154:93.0 156:89.0 158:368.0 159:85.0 160:31.0 166:8.0 168:85.0 169:16.0 170:1512.0 171:205.0 172:283.0 173:95.0 174:94.0 175:649.0 177:23.0 181:51.0 182:29.0 188:19.0 198:37.0 210:19.0 214:104.0 216:5899.0 217:1120.0 218:633.0 219:99.0 230:135.0 240:124.0 242:98.0 244:451.0 245:50.0 246:27.0 255:25.0 257:65.0 258:18.0 259:98.0 344:19.0 381:14.0 389:16.0 433:15.0
piperidone	275603	156	12665		XUWHAWMETYGRKB-UHFFFAOYSA-N	85:313.0 86:2133.0 87:100.0 89:10.0 91:1.0 92:54.0 93:54.0 94:68.0 95:129.0 97:4.0 98:339.0 99:78.0 100:2441.0 101:229.0 102:141.0 103:160.0 104:41.0 105:172.0 106:216.0 107:648.0 109:93.0 110:545.0 111:5.0 112:96.0 113:22.0 114:137.0 115:193.0 116:188.0 117:101.0 118:56.0 119:47.0 122:30.0 126:693.0 127:556.0 128:915.0 129:179.0 130:428.0 131:73.0 133:135.0 134:199.0 135:185.0 136:25.0 137:5.0 138:1.0 140:253.0 141:40.0 142:11.0 143:136.0 145:29.0 146:25.0 147:758.0 148:20.0 150:51.0 151:21.0 152:587.0 153:6.0 154:1697.0 155:182.0 156:13568.0 157:1607.0 158:496.0 159:31.0 160:8.0 161:11.0 162:17.0 163:22.0 166:16.0 167:127.0 168:38.0 170:5317.0 171:3804.0 172:641.0 173:167.0 176:1.0 177:22.0 179:6.0 182:6.0 184:368.0 185:3.0 186:7.0 190:5.0 191:16.0 192:8.0 199:69.0 203:11.0 205:34.0 206:6.0 210:1.0 212:11.0 217:23.0 218:63.0 219:11.0 220:10.0 231:7.0 234:13.0 235:36.0 241:30.0 248:6.0 249:6.0 252:1.0 253:1.0 257:2.0 273:15.0 275:12.0 278:9.0 283:2.0 288:10.0 290:40.0 293:8.0 294:1.0 300:1.0 304:10.0 317:24.0 319:3.0 323:10.0 328:12.0 338:20.0 342:5.0 347:14.0 366:2.0 367:3.0 368:8.0 378:18.0 380:21.0 383:3.0 394:24.0 402:13.0 415:9.0 421:14.0 423:9.0 434:10.0 447:7.0 464:20.0 470:9.0 471:40.0 473:3.0 475:5.0 479:7.0 485:20.0 488:3.0 496:5.0 498:10.0 500:18.0
pipecolinic acid	404121	156	6931662		HXEACLLIILLPRG-RXMQYKEDSA-N	85:187.0 88:116.0 99:41.0 100:66.0 101:16.0 103:96.0 109:24.0 110:3.0 113:34.0 114:48.0 116:62.0 117:22.0 126:6.0 127:56.0 128:38.0 130:33.0 134:136.0 147:48.0 151:152.0 152:36.0 156:4170.0 157:475.0 158:163.0 168:30.0 171:57.0 181:23.0 184:125.0 186:10.0 193:50.0 216:8.0 227:24.0 230:88.0 231:22.0 299:135.0 300:78.0 304:20.0 318:8.0 363:26.0 391:1.0 400:3.0 407:6.0 410:5.0 435:5.0 467:3.0 487:21.0 499:1.0 500:1.0
phosphoethanolamine	604335	299	1015	C00346	SUHOOTKUPISOBE-UHFFFAOYSA-N	85:4482.0 86:63617.0 87:12014.0 88:3644.0 89:3383.0 90:821.0 91:1349.0 92:430.0 93:340.0 94:5.0 95:45.0 96:789.0 97:261.0 98:2892.0 99:2491.0 100:203982.0 101:23440.0 102:10502.0 103:8600.0 104:1871.0 105:4659.0 106:990.0 107:3114.0 108:204.0 109:543.0 111:145.0 112:388.0 113:3848.0 114:98861.0 115:59768.0 116:15091.0 117:9619.0 118:1800.0 119:8190.0 120:1538.0 121:5493.0 122:606.0 123:1961.0 124:515.0 125:85.0 128:62.0 129:2129.0 130:30382.0 131:14533.0 132:4840.0 133:53920.0 134:6221.0 135:20939.0 136:2565.0 137:8091.0 138:859.0 139:660.0 140:175.0 141:39.0 142:480.0 143:429.0 144:1058.0 145:853.0 146:2326.0 147:19561.0 148:2696.0 149:2350.0 150:593.0 151:6437.0 152:763.0 153:1171.0 154:260.0 155:22.0 156:709.0 157:254.0 158:1418.0 159:387.0 160:419.0 161:351.0 162:167.0 163:1734.0 164:318.0 165:2830.0 166:497.0 167:2413.0 168:318.0 169:281.0 170:660.0 171:361.0 172:122311.0 173:23433.0 174:125344.0 175:23127.0 176:10057.0 177:3022.0 178:1046.0 179:3142.0 180:684.0 181:8784.0 182:1323.0 183:2992.0 184:64.0 185:156.0 186:1906.0 187:11777.0 188:79520.0 189:20208.0 190:8044.0 191:10923.0 192:2705.0 193:16591.0 194:3172.0 195:9027.0 196:1564.0 197:2092.0 198:253.0 199:283.0 200:85.0 201:117.0 202:55.0 203:294.0 204:221.0 205:2997.0 206:768.0 207:14594.0 208:3232.0 209:3098.0 210:2025.0 211:28375.0 212:3741.0 213:2527.0 214:276.0 215:107.0 216:181.0 217:100.0 219:28.0 221:1363.0 222:185.0 224:87.0 225:10937.0 226:2086.0 227:2518.0 228:393.0 229:88.0 230:53.0 231:38.0 232:392.0 233:79.0 234:40.0 235:71.0 236:964.0 237:366.0 238:344.0 239:228.0 240:775.0 241:761.0 242:179.0 243:172.0 244:8.0 246:5.0 247:38.0 249:281.0 250:97.0 251:28.0 252:391.0 253:729.0 254:353.0 255:865.0 256:158.0 257:127.0 265:118.0 266:127.0 267:794.0 268:625.0 269:1892.0 270:458.0 271:262.0 272:45.0 273:4.0 276:35.0 278:27.0 280:14.0 281:87.0 282:212.0 283:7536.0 284:2227.0 285:2163.0 286:428.0 287:268.0 288:37.0 290:3.0 291:51.0 294:170.0 295:109.0 296:24.0 297:188.0 298:5767.0 299:122279.0 300:32289.0 301:17320.0 302:3081.0 303:1002.0 304:54.0 305:98.0 306:74.0 307:99.0 308:150.0 309:224.0 310:2417.0 311:689.0 312:412.0 313:1724.0 314:9778.0 315:25666.0 316:7519.0 317:3548.0 318:701.0 319:256.0 320:102.0 321:109.0 322:35.0 323:37.0 324:53.0 325:132.0 326:4887.0 327:1738.0 328:21639.0 329:5681.0 330:3172.0 331:674.0 332:106.0 334:22.0 335:2.0 337:21.0 340:99.0 341:1329.0 342:343.0 343:144.0 350:31.0 352:25.0 353:7.0 354:3.0 355:71.0 356:134.0 357:68.0 358:22.0 359:14.0 366:3.0 367:28.0 371:101.0 372:68.0 373:176.0 374:88.0 383:63.0 384:103.0 386:291.0 387:1347.0 388:541.0 389:283.0 390:28.0 398:115.0 399:44.0 400:25.0 401:38.0 402:6.0 413:316.0 414:7758.0 415:3240.0 416:1706.0 417:509.0 418:131.0 420:7.0 429:155.0 431:19.0 435:6.0 454:6.0 470:12.0 471:17.0 492:1.0
phosphate	345365	314	1004	C00009	NBIIXXVUZAFLBC-UHFFFAOYSA-N	85:2157.0 86:4845.0 87:5305.0 88:1544.0 89:6178.0 90:913.0 91:5486.0 92:639.0 93:1090.0 94:256.0 95:178.0 96:901.0 97:221.0 98:1216.0 99:626.0 100:3524.0 103:17906.0 104:4250.0 105:12326.0 106:1911.0 107:7514.0 108:751.0 109:2429.0 110:239.0 112:225.0 113:1044.0 114:607.0 115:23611.0 116:3246.0 117:2166.0 118:1082.0 119:15220.0 120:2183.0 121:11456.0 122:1330.0 123:5152.0 124:478.0 125:397.0 126:608.0 130:541.0 131:11922.0 132:2542.0 133:82619.0 134:12079.0 135:30184.0 136:3182.0 137:17801.0 138:1549.0 139:1516.0 140:106.0 141:38.0 143:303.0 144:110.0 145:852.0 146:352.0 147:11829.0 148:2149.0 149:2002.0 150:962.0 151:12734.0 152:1341.0 153:2065.0 154:229.0 155:225.0 157:186.0 161:725.0 162:345.0 163:2689.0 164:611.0 165:6169.0 166:1281.0 167:5995.0 168:802.0 169:702.0 170:270.0 171:601.0 172:427.0 173:309.0 174:8375.0 175:1438.0 176:1170.0 177:3097.0 178:1271.0 179:3751.0 180:1142.0 181:17093.0 182:2582.0 183:6047.0 184:1278.0 185:815.0 186:332.0 187:214.0 188:347.0 189:5568.0 190:1226.0 191:21424.0 192:4536.0 193:26195.0 194:4803.0 195:6376.0 196:1216.0 197:1848.0 198:512.0 199:299.0 200:318.0 201:67.0 202:241.0 203:104.0 206:258.0 207:22356.0 208:4669.0 209:3774.0 210:1226.0 211:53568.0 212:8122.0 213:3966.0 214:536.0 215:251.0 216:68.0 221:1996.0 222:436.0 223:582.0 224:176.0 225:12691.0 226:2134.0 227:3444.0 228:478.0 229:232.0 230:91.0 233:94.0 235:47.0 237:160.0 238:106.0 239:393.0 240:107.0 241:154.0 242:18.0 243:76.0 244:60.0 248:39.0 249:62.0 250:82.0 251:135.0 252:114.0 253:953.0 254:289.0 255:766.0 256:327.0 257:133.0 258:64.0 261:72.0 263:51.0 266:12.0 267:931.0 268:405.0 269:1724.0 270:392.0 271:338.0 272:124.0 273:86.0 274:51.0 275:104.0 279:10.0 281:20.0 282:213.0 283:13073.0 284:3709.0 285:2127.0 286:429.0 287:69.0 288:68.0 290:87.0 291:16.0 292:60.0 294:88.0 296:13.0 297:172.0 298:3530.0 299:194352.0 300:49418.0 301:26327.0 302:4432.0 303:1082.0 304:228.0 305:87.0 306:177.0 307:170.0 308:128.0 309:164.0 310:108.0 311:123.0 312:74.0 313:765.0 314:25498.0 315:6708.0 316:3215.0 317:575.0 318:83.0 323:28.0 338:46.0 341:66.0 343:26.0 350:26.0 354:47.0 358:95.0 360:89.0 361:46.0 363:33.0 364:27.0 372:92.0 374:78.0 375:97.0 377:18.0 380:30.0 382:39.0 386:28.0 387:35.0 392:36.0 394:38.0 398:32.0 414:36.0 416:26.0 418:25.0 421:47.0 423:39.0 426:18.0 444:39.0 447:43.0 449:37.0 451:28.0 455:23.0 457:16.0 461:39.0 469:37.0 472:26.0 477:6.0 483:38.0 487:24.0 489:50.0 491:50.0 492:51.0 493:66.0 497:45.0 499:49.0 500:21.0
phenylethylamine	510327	174	1001	C05332	BHHGXPLMPWCGHP-UHFFFAOYSA-N	85:169.0 89:6.0 90:2.0 91:2.0 98:145.0 99:115.0 102:5.0 111:2.0 113:34.0 114:67.0 120:23.0 129:1.0 137:7.0 146:11.0 149:2.0 158:7.0 171:1.0 174:3063.0 175:295.0 176:30.0 184:2.0 299:222.0
phenylalanine	537804	218	6140	C00079	COLNVLDHVKWLRT-QMMMGPOBSA-N	85:116.0 86:960.0 87:386.0 88:130.0 89:524.0 90:333.0 91:7394.0 92:957.0 93:245.0 95:80.0 97:48.0 98:130.0 99:52.0 100:9746.0 101:1177.0 102:805.0 103:1034.0 104:243.0 105:388.0 107:71.0 113:39.0 114:39.0 115:219.0 116:165.0 117:780.0 118:464.0 119:424.0 120:416.0 121:430.0 122:59.0 123:39.0 129:97.0 130:1679.0 131:1133.0 132:1341.0 133:1146.0 134:336.0 135:293.0 136:49.0 138:34.0 139:49.0 140:25.0 141:29.0 142:42.0 144:83.0 145:192.0 146:426.0 147:6295.0 148:898.0 149:575.0 150:95.0 151:46.0 152:15.0 153:27.0 154:22.0 156:27.0 158:130.0 159:184.0 160:581.0 161:110.0 162:249.0 163:322.0 164:97.0 165:70.0 166:20.0 170:26.0 172:26.0 173:36.0 174:206.0 175:105.0 176:336.0 177:374.0 178:83.0 179:42.0 180:31.0 182:17.0 183:47.0 185:37.0 187:18.0 188:20.0 189:27.0 190:164.0 191:107.0 192:10455.0 193:1749.0 194:397.0 195:62.0 196:35.0 198:13.0 202:81.0 203:240.0 204:317.0 205:90.0 206:61.0 210:28.0 211:37.0 215:22.0 216:32.0 218:13238.0 219:2354.0 220:1006.0 221:86.0 235:21.0 239:14.0 266:599.0 267:219.0 268:127.0 270:27.0 277:22.0 278:36.0 279:36.0 282:33.0 284:20.0 286:21.0 294:142.0 295:52.0 297:44.0 299:31.0 300:16.0 301:35.0 308:20.0 310:28.0 311:13.0 313:29.0 314:18.0 315:27.0 317:24.0 320:28.0 324:23.0 326:26.0 329:14.0 331:30.0 334:43.0 336:14.0 337:20.0 339:24.0 341:15.0 343:21.0 346:21.0 351:14.0 352:22.0 362:20.0 363:27.0 364:29.0 366:13.0 367:28.0 369:16.0 374:14.0 375:32.0 378:28.0 380:21.0 382:28.0 385:20.0 386:35.0 389:14.0 390:25.0 392:18.0 393:22.0 394:14.0 402:32.0 403:23.0 404:21.0 406:22.0 407:27.0 411:38.0 413:23.0 414:18.0 416:15.0 418:23.0 419:43.0 420:23.0 421:23.0 422:19.0 423:21.0 424:35.0 425:43.0 426:20.0 427:43.0 429:31.0 434:15.0 436:37.0 437:24.0 438:20.0 440:36.0 443:18.0 447:36.0 450:19.0 451:21.0 452:13.0 469:19.0 479:21.0 481:25.0 499:12.0
pelargonic acid	399229	117	8158	C01601	FBUKVWPVBMHYJY-UHFFFAOYSA-N	85:95.0 86:236.0 88:109.0 89:242.0 90:68.0 94:18.0 95:61.0 96:43.0 98:137.0 99:208.0 101:214.0 102:71.0 105:367.0 116:364.0 117:7457.0 118:623.0 119:191.0 123:20.0 128:63.0 129:2753.0 130:235.0 131:2172.0 132:1576.0 133:343.0 143:171.0 144:20.0 145:577.0 146:129.0 149:75.0 150:22.0 157:39.0 159:78.0 171:92.0 172:28.0 187:106.0 201:79.0 215:2429.0 216:383.0 217:112.0 221:143.0 222:38.0 252:13.0 258:16.0 260:17.0 275:19.0 281:32.0 282:20.0 284:18.0 286:12.0 287:12.0 289:13.0 300:15.0 302:44.0 315:13.0 330:22.0 343:21.0 360:18.0 373:18.0 410:21.0 443:26.0
pantothenic acid	690887	291	6613	C12276	GHOKWGTUZJEAQD-ZETCQYMHSA-N	86:142.0 87:115.0 88:61.0 89:123.0 91:147.0 93:29.0 97:25.0 98:459.0 100:211.0 101:202.0 102:407.0 103:6738.0 104:460.0 105:272.0 106:32.0 114:19.0 115:305.0 116:236.0 117:4122.0 118:351.0 119:205.0 120:33.0 121:29.0 122:19.0 124:194.0 128:128.0 129:1113.0 130:360.0 131:394.0 132:39.0 133:428.0 134:46.0 135:88.0 143:489.0 144:621.0 145:402.0 146:236.0 147:1702.0 148:191.0 149:222.0 156:34.0 157:2310.0 158:402.0 159:1325.0 160:173.0 161:30.0 163:50.0 166:44.0 172:86.0 173:26.0 174:60.0 175:28.0 176:45.0 177:34.0 186:54.0 188:41.0 191:33.0 199:26.0 200:13.0 201:1874.0 202:238.0 203:97.0 204:90.0 205:22.0 218:71.0 219:16.0 228:17.0 229:12.0 232:16.0 234:28.0 240:25.0 242:28.0 243:21.0 244:19.0 246:111.0 247:769.0 248:132.0 249:47.0 250:13.0 252:12.0 255:18.0 256:24.0 259:30.0 261:170.0 262:68.0 263:34.0 269:17.0 270:14.0 274:16.0 288:25.0 291:1539.0 292:312.0 293:121.0 302:21.0 312:19.0 316:19.0 330:39.0 332:43.0 373:13.0 420:156.0 429:13.0 450:12.0 458:16.0 464:14.0 478:15.0 487:19.0 497:18.0
palmitic acid	713809	313	985	C00249	IPCSVZSSVZVIGE-UHFFFAOYSA-N	85:5547.0 86:2174.0 87:1945.0 88:1374.0 89:4967.0 90:773.0 91:1518.0 92:318.0 93:3798.0 94:511.0 95:10592.0 96:1486.0 97:8747.0 98:6953.0 99:4528.0 100:714.0 101:2700.0 102:872.0 103:543.0 105:5528.0 106:406.0 107:1555.0 108:180.0 109:2908.0 110:516.0 111:3724.0 112:1696.0 113:834.0 114:115.0 115:1629.0 116:11477.0 117:187825.0 118:18078.0 119:7322.0 120:225.0 121:1203.0 122:69.0 123:876.0 124:284.0 125:785.0 126:665.0 127:1046.0 128:874.0 129:85186.0 130:10537.0 131:29280.0 132:63732.0 133:12286.0 134:2792.0 135:1095.0 136:18.0 137:184.0 138:79.0 139:360.0 140:397.0 141:366.0 142:251.0 143:5894.0 144:548.0 145:34708.0 146:3903.0 147:1102.0 149:118.0 150:88.0 151:91.0 153:268.0 154:485.0 155:492.0 156:133.0 157:1550.0 158:290.0 159:2960.0 160:496.0 161:172.0 167:306.0 168:201.0 169:235.0 171:2833.0 172:309.0 173:923.0 174:523.0 175:123.0 177:125.0 180:41.0 181:281.0 182:321.0 183:116.0 184:72.0 185:3833.0 186:643.0 187:2450.0 188:684.0 189:189.0 190:75.0 191:117.0 192:33.0 195:534.0 196:154.0 197:77.0 198:60.0 199:878.0 200:221.0 201:5814.0 202:897.0 203:262.0 204:56.0 205:82.0 206:12.0 207:95.0 209:167.0 210:77.0 211:83.0 213:781.0 214:135.0 215:704.0 216:260.0 218:43.0 219:121.0 225:8.0 226:45.0 227:836.0 228:131.0 229:970.0 230:260.0 231:66.0 232:63.0 233:50.0 237:86.0 238:74.0 239:120.0 241:521.0 242:174.0 243:1204.0 244:298.0 245:119.0 255:146.0 256:61.0 257:536.0 258:194.0 269:1449.0 270:456.0 271:471.0 272:143.0 273:123.0 274:69.0 276:39.0 283:255.0 285:1333.0 286:374.0 287:77.0 291:38.0 298:25.0 299:202.0 300:49.0 301:74.0 304:53.0 311:65.0 312:749.0 313:22319.0 314:6366.0 315:1513.0 316:230.0 327:92.0 328:1505.0 329:376.0 330:125.0 332:25.0 353:30.0 358:23.0 375:50.0 382:31.0 388:56.0 398:45.0 399:36.0 400:24.0 408:48.0 420:45.0 421:25.0 425:20.0 442:30.0 458:35.0 459:30.0 461:31.0 466:39.0 474:39.0 493:42.0
palatinitol	996670	204	88735		SERLAGPUMNYUCK-DCUALPFSSA-N	85:1438.0 86:273.0 87:1813.0 88:733.0 89:6635.0 90:399.0 91:388.0 93:109.0 94:150.0 95:115.0 96:113.0 97:842.0 98:166.0 99:1256.0 100:130.0 101:11391.0 102:1556.0 103:55817.0 104:5311.0 105:2423.0 106:169.0 107:87.0 108:33.0 109:860.0 110:75.0 111:921.0 112:147.0 113:1878.0 114:285.0 115:2015.0 116:5670.0 117:33819.0 118:3257.0 119:2166.0 120:33.0 121:50.0 123:26.0 125:156.0 127:969.0 128:223.0 129:32498.0 130:4174.0 131:7740.0 132:902.0 133:12791.0 134:1425.0 135:1007.0 136:38.0 137:36.0 139:298.0 140:45.0 141:540.0 142:538.0 143:4812.0 144:404.0 145:1267.0 146:149.0 147:76009.0 148:12423.0 149:9059.0 150:715.0 151:415.0 152:94.0 153:469.0 154:157.0 155:2632.0 156:427.0 157:10313.0 158:1018.0 159:962.0 160:55.0 161:3588.0 162:332.0 163:1244.0 164:88.0 165:135.0 166:32.0 167:301.0 168:119.0 169:10211.0 170:1231.0 171:696.0 172:163.0 173:432.0 174:208.0 175:949.0 176:192.0 177:644.0 178:120.0 179:112.0 180:26.0 181:127.0 183:1719.0 184:193.0 185:263.0 187:284.0 188:98.0 189:6862.0 190:1369.0 191:10146.0 192:1560.0 193:719.0 194:59.0 195:121.0 196:75.0 198:24.0 199:211.0 200:76.0 201:187.0 202:176.0 203:2350.0 204:55739.0 205:28989.0 206:8286.0 207:3462.0 208:368.0 209:189.0 210:34.0 213:63.0 214:41.0 215:507.0 216:227.0 217:41193.0 218:10505.0 219:4475.0 220:568.0 221:2033.0 222:341.0 223:168.0 224:35.0 225:81.0 226:56.0 227:161.0 228:36.0 229:1860.0 230:938.0 231:4576.0 232:772.0 233:517.0 234:138.0 235:133.0 236:47.0 237:59.0 238:20.0 239:113.0 240:71.0 241:251.0 242:176.0 243:4328.0 244:846.0 245:794.0 246:205.0 247:307.0 248:59.0 249:61.0 250:49.0 251:49.0 253:50.0 255:765.0 256:214.0 257:499.0 258:124.0 259:336.0 261:75.0 263:35.0 265:173.0 266:32.0 271:2829.0 272:569.0 273:740.0 274:147.0 275:34.0 277:410.0 278:164.0 279:75.0 281:64.0 284:16.0 289:48.0 291:1131.0 292:243.0 293:100.0 296:32.0 300:50.0 301:43.0 303:51.0 304:93.0 305:1320.0 306:542.0 307:2064.0 308:479.0 309:263.0 310:53.0 311:46.0 313:62.0 314:34.0 315:53.0 317:302.0 318:219.0 319:17501.0 320:5837.0 321:2474.0 322:460.0 323:125.0 331:811.0 332:435.0 333:270.0 334:105.0 335:33.0 344:82.0 345:2213.0 346:745.0 347:340.0 348:110.0 350:38.0 353:31.0 358:24.0 359:30.0 360:274.0 361:17471.0 362:6408.0 363:2695.0 364:531.0 365:181.0 366:64.0 368:28.0 371:41.0 373:42.0 375:56.0 376:19.0 377:58.0 378:26.0 379:47.0 380:31.0 381:28.0 385:30.0 386:38.0 387:21.0 388:24.0 393:60.0 395:38.0 399:33.0 402:23.0 404:34.0 407:31.0 409:38.0 410:45.0 411:32.0 415:41.0 416:35.0 417:33.0 419:110.0 420:42.0 421:157.0 422:100.0 423:48.0 425:20.0 428:36.0 430:30.0 431:37.0 433:63.0 434:60.0 436:98.0 437:29.0 438:56.0 439:42.0 440:29.0 445:59.0 447:27.0 449:27.0 450:40.0 451:177.0 452:96.0 454:38.0 456:28.0 458:39.0 459:15.0 463:65.0 465:29.0 469:19.0 471:24.0 476:50.0 477:13.0 478:17.0 480:24.0 486:19.0 488:33.0 492:20.0 495:15.0 497:21.0 499:16.0
oxoproline	485935	156	7405	C01879	ODHCTXKNWHHXJC-VKHMYHEASA-N	85:3305.0 86:3646.0 88:224.0 89:349.0 92:90.0 93:31.0 94:268.0 97:300.0 98:1005.0 99:1224.0 100:2213.0 101:88.0 102:773.0 103:769.0 104:198.0 105:507.0 106:72.0 108:279.0 109:95.0 110:674.0 111:220.0 112:3321.0 113:1081.0 114:1752.0 115:792.0 116:101.0 117:1281.0 118:207.0 119:332.0 122:383.0 123:65.0 124:48.0 126:536.0 127:49.0 128:356.0 129:115.0 130:114.0 131:2158.0 132:618.0 133:4526.0 134:754.0 135:255.0 137:24.0 138:84.0 139:101.0 141:560.0 142:564.0 144:150.0 145:44.0 147:25073.0 148:3867.0 149:1964.0 150:231.0 151:110.0 152:34.0 153:44.0 154:924.0 155:543.0 156:125259.0 157:16525.0 158:5271.0 159:295.0 161:60.0 168:216.0 170:226.0 172:75.0 173:47.0 174:264.0 179:19.0 184:105.0 186:103.0 187:45.0 190:138.0 191:44.0 193:24.0 198:10.0 200:33.0 201:26.0 202:22.0 203:17.0 208:35.0 213:44.0 214:995.0 215:198.0 216:25.0 223:14.0 224:15.0 225:28.0 227:32.0 228:286.0 229:106.0 230:4024.0 231:965.0 232:370.0 233:55.0 234:53.0 235:19.0 239:27.0 240:29.0 241:28.0 242:9.0 243:34.0 244:41.0 248:17.0 249:23.0 250:33.0 252:30.0 254:23.0 256:70.0 257:53.0 258:5230.0 259:951.0 260:512.0 261:125.0 262:25.0 266:32.0 268:21.0 270:17.0 273:170.0 274:55.0 275:38.0 276:17.0 279:40.0 280:23.0 281:27.0 284:8.0 286:17.0 287:13.0 292:13.0 312:27.0 318:27.0 330:8.0 351:24.0 366:15.0 369:20.0 373:33.0 374:31.0 375:28.0 376:17.0 378:14.0 381:13.0 384:20.0 387:16.0 388:20.0 392:21.0 396:15.0 412:13.0 419:20.0 422:26.0 426:29.0 428:23.0 432:27.0 433:22.0 437:22.0 439:22.0 441:13.0 445:22.0 447:13.0 449:23.0 452:14.0 453:14.0 454:19.0 455:26.0 459:17.0 461:21.0 462:19.0 463:33.0 464:26.0 467:24.0 468:18.0 469:26.0 475:23.0 486:26.0 492:20.0 493:22.0
oxamic acid	338255	190	974	C01444	SOWBFZRMHSNYGE-UHFFFAOYSA-N	85:606.0 86:753.0 87:892.0 94:55.0 100:1553.0 101:469.0 102:530.0 103:2060.0 104:371.0 108:185.0 113:200.0 116:2745.0 117:1401.0 118:954.0 119:274.0 129:85.0 131:3009.0 133:1572.0 141:68.0 143:295.0 147:26249.0 148:3804.0 149:1555.0 158:245.0 165:143.0 168:50.0 169:38.0 174:310.0 175:300.0 177:86.0 181:120.0 182:31.0 188:181.0 189:394.0 190:3512.0 191:592.0 192:168.0 195:103.0 218:1130.0 220:165.0 221:49.0 222:31.0 225:21.0 231:52.0 242:14.0 247:66.0 254:15.0 299:52.0 309:14.0 319:46.0 343:13.0 348:12.0 360:13.0 436:19.0 446:24.0
orotic acid	586317	254	967	C00295	PXQPEWDEAKTCGB-UHFFFAOYSA-N	86:145.0 93:50.0 97:74.0 99:33.0 100:658.0 101:27.0 117:39.0 124:23.0 131:210.0 132:36.0 133:51.0 140:16.0 147:494.0 153:16.0 158:39.0 167:49.0 174:219.0 214:30.0 225:13.0 226:22.0 239:84.0 246:15.0 253:160.0 254:1313.0 255:366.0 256:147.0 257:19.0 269:169.0 270:80.0 271:22.0 282:29.0 298:15.0 313:14.0 328:15.0 336:13.0 356:52.0 357:395.0 358:187.0 359:82.0 360:19.0 371:27.0 372:28.0 397:15.0 400:22.0 407:18.0 432:18.0 446:15.0 457:13.0 464:12.0
ornithine 3TMS	527113	142	6262	C00077	AHLPHDHHMVZTML-BYPYZUCNSA-N	85:252.0 86:569.0 87:548.0 88:467.0 89:1118.0 90:393.0 94:104.0 95:111.0 96:181.0 97:341.0 98:542.0 99:225.0 100:4351.0 101:232.0 102:4646.0 103:662.0 104:345.0 105:178.0 106:63.0 107:181.0 108:4.0 109:6.0 110:358.0 111:16.0 112:222.0 113:200.0 114:874.0 115:3565.0 116:287.0 117:1730.0 118:380.0 119:233.0 124:193.0 125:16.0 126:683.0 128:2450.0 129:1396.0 130:1712.0 131:801.0 132:778.0 133:1042.0 134:241.0 136:87.0 139:109.0 140:164.0 141:423.0 142:23875.0 143:3872.0 144:2986.0 145:327.0 146:1013.0 147:4795.0 148:658.0 149:565.0 150:74.0 151:111.0 152:39.0 153:690.0 154:92.0 155:103.0 157:36.0 158:255.0 159:17.0 160:116.0 161:18.0 162:1782.0 163:711.0 164:109.0 167:167.0 168:251.0 169:425.0 170:315.0 171:757.0 172:710.0 173:6.0 174:259.0 175:50.0 176:158.0 178:12.0 184:112.0 185:65.0 186:386.0 187:48.0 188:162.0 189:147.0 190:67.0 192:82.0 200:226.0 201:110.0 202:170.0 203:174.0 204:1119.0 205:188.0 206:102.0 209:7.0 210:90.0 211:20.0 213:39.0 214:35.0 216:965.0 218:537.0 219:454.0 220:58.0 221:4.0 225:51.0 226:121.0 227:66.0 228:74.0 231:106.0 232:158.0 233:167.0 234:1.0 235:51.0 236:110.0 237:84.0 240:41.0 241:246.0 243:909.0 244:975.0 245:253.0 249:17.0 251:9.0 258:286.0 259:274.0 260:109.0 262:88.0 264:5.0 267:15.0 271:26.0 273:26.0 274:17.0 276:110.0 277:1.0 286:46.0 288:60.0 292:48.0 299:181.0 300:7.0 302:88.0 319:7.0 320:14.0 321:1.0 322:103.0 328:14.0 331:9.0 335:9.0 336:7.0 337:4.0 339:34.0 345:1.0 346:32.0 347:19.0 348:447.0 349:223.0 350:81.0 351:87.0 352:19.0 353:3.0 357:47.0 358:9.0 362:33.0 363:11.0 364:36.0 366:25.0 369:39.0 371:58.0 377:39.0 379:29.0 402:24.0 403:2.0 405:21.0 406:26.0 407:4.0 408:107.0 409:4.0 410:41.0 413:7.0 418:73.0 419:1.0 420:21.0 421:1.0 422:21.0 427:56.0 431:52.0 434:17.0 440:31.0 441:56.0 444:70.0 447:19.0 449:17.0 455:34.0 456:6.0 458:17.0 460:4.0 462:60.0 464:39.0 465:24.0 469:4.0 471:20.0 474:65.0 475:2.0 481:1.0 482:20.0 490:14.0 494:18.0 496:19.0 500:34.0
oleic acid	779120	339	445639	C00712	ZQPPMHVWECSIRJ-KTKRTIGZSA-N	85:2268.0 86:703.0 87:608.0 88:472.0 89:1302.0 90:134.0 91:1987.0 92:342.0 93:2662.0 94:1268.0 95:7406.0 96:10672.0 97:6738.0 98:7712.0 99:1578.0 100:201.0 101:682.0 102:145.0 103:388.0 104:124.0 105:1450.0 106:261.0 107:1323.0 108:726.0 109:3302.0 110:3665.0 111:2689.0 112:1153.0 113:264.0 114:114.0 115:259.0 116:3180.0 117:34280.0 118:3347.0 119:2670.0 120:259.0 121:1238.0 122:553.0 123:2546.0 124:1400.0 125:653.0 126:61.0 127:330.0 129:26514.0 130:2892.0 131:5601.0 132:4641.0 133:2024.0 134:898.0 135:644.0 136:168.0 137:1491.0 138:987.0 139:415.0 140:159.0 141:275.0 142:202.0 143:1451.0 144:206.0 145:8576.0 146:943.0 147:1511.0 148:170.0 149:213.0 151:827.0 152:1151.0 153:234.0 154:47.0 155:918.0 156:310.0 157:692.0 158:287.0 159:631.0 160:183.0 161:319.0 162:97.0 164:78.0 165:470.0 166:763.0 167:319.0 168:163.0 169:647.0 170:262.0 171:1081.0 172:337.0 173:452.0 174:126.0 175:145.0 176:79.0 177:52.0 179:76.0 180:898.0 181:303.0 182:58.0 183:783.0 184:144.0 185:1676.0 186:316.0 187:260.0 188:203.0 189:91.0 193:156.0 194:179.0 195:47.0 197:136.0 198:86.0 199:1920.0 200:406.0 201:419.0 207:221.0 208:138.0 209:65.0 210:58.0 211:118.0 212:33.0 213:348.0 214:33.0 215:70.0 216:51.0 220:148.0 221:285.0 222:992.0 223:267.0 224:53.0 225:109.0 226:28.0 227:283.0 228:72.0 234:37.0 235:184.0 236:165.0 237:75.0 238:17.0 239:44.0 240:37.0 241:360.0 242:97.0 243:19.0 246:56.0 247:42.0 249:36.0 250:32.0 253:76.0 255:153.0 257:96.0 264:771.0 265:203.0 266:33.0 267:29.0 268:18.0 269:43.0 271:84.0 272:125.0 278:27.0 279:26.0 281:20.0 282:44.0 286:49.0 287:26.0 290:25.0 295:87.0 296:44.0 298:52.0 311:77.0 313:36.0 315:30.0 316:19.0 320:13.0 323:37.0 324:21.0 325:60.0 330:38.0 331:31.0 333:6.0 336:31.0 338:215.0 339:3052.0 340:1051.0 341:266.0 344:32.0 346:23.0 348:27.0 352:25.0 353:38.0 354:197.0 355:27.0 356:35.0 357:41.0 365:26.0 372:26.0 373:25.0 375:28.0 376:18.0 378:42.0 379:24.0 380:7.0 383:21.0 388:14.0 392:16.0 396:34.0 397:29.0 399:46.0 400:33.0 403:43.0 405:40.0 406:37.0 411:35.0 429:21.0 430:14.0 433:27.0 453:15.0 454:31.0 455:28.0 456:57.0 457:22.0 459:37.0 460:23.0 465:13.0 469:14.0 484:16.0 493:20.0 496:41.0 497:26.0 499:18.0 500:20.0
O-acetylserine	414914	174	99478	C00979	VZXPDPZARILFQX-BYPYZUCNSA-N	85:50.0 88:106.0 89:497.0 90:71.0 91:67.0 92:42.0 93:18.0 95:6.0 100:1115.0 101:583.0 102:369.0 103:258.0 104:89.0 107:294.0 108:42.0 110:29.0 111:25.0 112:39.0 114:153.0 115:82.0 116:2248.0 117:605.0 118:166.0 127:20.0 128:35.0 129:92.0 130:222.0 131:1052.0 132:2219.0 133:371.0 134:647.0 136:37.0 143:114.0 144:320.0 146:17.0 147:692.0 149:416.0 153:1.0 158:108.0 160:21.0 167:25.0 172:25.0 174:3344.0 175:330.0 176:118.0 182:14.0 185:66.0 186:50.0 188:145.0 199:8.0 213:1.0 216:290.0 217:82.0 218:342.0 219:120.0 220:3.0 221:15.0 222:8.0 223:52.0 231:2.0 245:9.0 271:60.0 274:7.0 291:52.0 292:48.0 293:17.0 298:4.0 314:4.0 331:5.0 341:1.0 348:8.0 349:19.0 350:2.0 354:8.0 358:6.0 366:3.0 393:10.0 394:2.0 396:32.0 412:12.0 413:8.0 428:19.0 431:18.0 433:87.0 435:14.0 451:10.0 479:1.0 483:22.0
nicotinic acid	366992	180	938	C00253	PVNIIMVLHYAWGP-UHFFFAOYSA-N	85:402.0 86:47.0 87:81.0 90:191.0 91:76.0 94:43.0 99:36.0 100:31.0 103:50.0 105:288.0 106:4046.0 107:327.0 109:67.0 110:145.0 118:33.0 122:66.0 123:45.0 126:72.0 129:143.0 134:280.0 135:48.0 136:4959.0 137:603.0 138:162.0 139:22.0 153:17.0 156:104.0 158:16.0 160:19.0 165:17.0 166:29.0 167:25.0 171:18.0 175:13.0 179:34.0 180:4823.0 181:551.0 182:132.0 184:156.0 195:164.0 196:32.0 198:40.0 200:20.0 201:26.0 202:22.0 205:27.0 220:19.0 228:101.0 229:39.0 230:25.0 232:32.0 243:16.0 244:25.0 256:34.0 291:21.0 305:12.0 317:27.0 337:13.0 339:18.0 344:18.0 346:25.0 347:25.0 352:16.0 356:23.0 357:17.0 364:16.0 367:20.0 372:15.0 377:19.0 379:17.0 380:19.0 384:13.0 387:14.0 394:27.0 402:17.0 410:12.0 418:28.0 422:24.0 425:32.0 428:14.0 430:25.0 435:14.0 440:35.0 443:19.0 451:20.0 456:16.0 465:18.0 472:29.0 473:19.0 494:13.0 497:13.0
nicotinamide	469827	179	936	C00153	DFPAKSUCGFBDDF-UHFFFAOYSA-N	85:163.0 86:62.0 88:15.0 93:250.0 94:28.0 95:14.0 99:2.0 100:441.0 102:35.0 104:246.0 105:493.0 106:197.0 107:167.0 108:39.0 110:86.0 113:68.0 114:53.0 119:38.0 122:5.0 130:17.0 131:146.0 133:48.0 136:1730.0 137:162.0 138:49.0 143:12.0 147:1383.0 148:106.0 149:87.0 151:12.0 161:6.0 162:2.0 171:59.0 174:10.0 175:40.0 179:4411.0 180:519.0 181:144.0 183:21.0 184:100.0 186:1.0 189:21.0 190:22.0 191:17.0 193:247.0 194:104.0 201:89.0 204:4.0 205:40.0 210:32.0 213:5.0 217:3.0 218:11.0 219:7.0 226:19.0 231:7.0 233:16.0 238:29.0 241:16.0 243:398.0 244:67.0 245:37.0 247:2.0 257:6.0 272:10.0 283:14.0 287:1.0 294:28.0 298:1.0 299:1.0 300:39.0 304:1.0 313:8.0 319:6.0 331:11.0 343:1.0 358:8.0 365:9.0 374:8.0 376:21.0 379:28.0 392:27.0 408:6.0 417:20.0 439:5.0 456:11.0 463:4.0 468:2.0 475:17.0 483:9.0 487:3.0 489:12.0 494:13.0 497:15.0
n-epsilon-trimethyllysine	512366	118	440121		MXNRLFUSFKVQSK-QMMMGPOBSA-O	85:1548.0 86:420.0 87:492.0 88:116.0 94:98.0 95:74.0 97:352.0 98:518.0 99:301.0 100:2119.0 101:350.0 102:421.0 103:188.0 104:27.0 110:309.0 111:95.0 112:313.0 114:281.0 116:235.0 117:156.0 118:4846.0 119:507.0 120:179.0 124:51.0 128:401.0 129:55.0 130:85.0 131:174.0 132:114.0 133:219.0 134:41.0 136:33.0 137:46.0 138:59.0 139:101.0 140:94.0 141:44.0 142:96.0 147:1129.0 148:202.0 149:142.0 150:30.0 153:16.0 154:57.0 155:56.0 156:3204.0 157:481.0 158:146.0 167:21.0 168:128.0 169:26.0 172:35.0 183:15.0 184:94.0 191:110.0 192:71.0 195:28.0 198:23.0 200:96.0 201:70.0 214:82.0 215:42.0 216:19.0 217:45.0 218:113.0 219:65.0 229:33.0 230:460.0 231:85.0 232:100.0 233:32.0 240:22.0 242:35.0 245:13.0 256:20.0 258:112.0 259:43.0 263:25.0 264:19.0 270:16.0 274:50.0 303:14.0 318:429.0 319:132.0 320:33.0 324:13.0 329:24.0 339:17.0 342:16.0 351:24.0 356:16.0 365:22.0 367:31.0 369:14.0 370:24.0 371:24.0 380:13.0 383:27.0 385:34.0 393:29.0 394:25.0 402:14.0 404:22.0 405:12.0 406:35.0 407:18.0 426:23.0 435:14.0 444:14.0 469:13.0 471:32.0 477:17.0 500:14.0
N-carbamoylaspartate	611345	257	93072	C00438	HLKXYZVTANABHZ-REOHCLBHSA-N	85:289.0 86:203.0 87:242.0 89:488.0 91:478.0 92:20.0 93:91.0 96:273.0 98:129.0 99:387.0 100:2950.0 101:2993.0 102:397.0 103:839.0 104:56.0 105:432.0 106:62.0 107:135.0 113:85.0 114:106.0 115:460.0 116:842.0 117:709.0 118:198.0 119:799.0 120:61.0 121:56.0 126:31.0 127:162.0 128:73.0 129:185.0 131:1148.0 132:209.0 133:2939.0 134:386.0 135:653.0 137:114.0 141:17.0 142:72.0 143:978.0 144:172.0 145:145.0 147:10649.0 148:1769.0 149:1085.0 151:132.0 156:64.0 158:372.0 160:1459.0 161:175.0 162:132.0 163:70.0 169:34.0 174:611.0 175:92.0 177:80.0 179:69.0 181:125.0 183:94.0 188:30.0 189:298.0 190:187.0 191:434.0 192:47.0 193:1057.0 194:112.0 195:236.0 197:54.0 206:34.0 207:572.0 208:155.0 209:46.0 211:2154.0 212:243.0 213:148.0 217:1053.0 218:123.0 219:24.0 225:144.0 227:1796.0 228:217.0 229:92.0 237:30.0 241:115.0 242:19.0 243:112.0 244:54.0 255:49.0 257:3273.0 258:461.0 259:194.0 265:28.0 267:316.0 268:67.0 285:119.0 299:2574.0 300:510.0 301:161.0 315:567.0 316:60.0 317:751.0 318:166.0 319:70.0 328:41.0 341:67.0 357:991.0 358:261.0 359:677.0 360:160.0 361:77.0 370:37.0 373:15.0 374:124.0 387:315.0 388:87.0 459:157.0 460:26.0 461:17.0
N-acetyl-D-galactosamine	720730	319	440552	C05021	OVRNDRQMDRJTHS-JAJWTYFOSA-N	85:5.0 87:21.0 89:522.0 90:3.0 91:16.0 92:2.0 96:5.0 99:15.0 100:381.0 101:81.0 102:1.0 103:551.0 104:46.0 105:18.0 107:5.0 109:4.0 112:43.0 113:156.0 114:271.0 116:297.0 117:1378.0 118:2.0 127:178.0 128:2.0 129:2030.0 130:131.0 131:17.0 133:111.0 135:22.0 136:1.0 137:1.0 139:11.0 141:32.0 142:43.0 143:40.0 145:60.0 147:2330.0 148:379.0 149:5.0 150:1.0 155:89.0 156:73.0 157:1463.0 158:237.0 159:678.0 160:13.0 161:26.0 162:14.0 163:10.0 170:19.0 171:185.0 172:20.0 173:355.0 174:22.0 175:40.0 176:10.0 177:5.0 178:2.0 179:1.0 182:44.0 184:41.0 188:25.0 189:113.0 191:36.0 192:5.0 193:36.0 194:5.0 195:4.0 201:1147.0 202:569.0 203:35.0 204:315.0 205:2784.0 206:517.0 207:552.0 208:210.0 209:72.0 210:20.0 211:15.0 213:83.0 214:19.0 216:3.0 217:395.0 218:40.0 221:451.0 222:85.0 224:14.0 229:317.0 230:171.0 231:37.0 232:6.0 233:12.0 234:1.0 240:2.0 242:27.0 243:149.0 244:59.0 245:78.0 246:19.0 247:1.0 250:2.0 254:4.0 257:16.0 259:12.0 261:33.0 265:7.0 266:34.0 267:3.0 268:40.0 269:37.0 271:2.0 273:4.0 274:68.0 275:14.0 277:39.0 279:10.0 281:122.0 282:77.0 283:54.0 285:50.0 288:3.0 291:38.0 292:19.0 297:53.0 299:33.0 302:4.0 303:9.0 305:90.0 313:39.0 315:150.0 316:66.0 317:15.0 318:55.0 319:1709.0 320:544.0 321:301.0 322:35.0 323:17.0 324:15.0 326:1.0 327:41.0 329:28.0 331:3.0 332:7.0 333:10.0 334:2.0 335:1.0 336:5.0 338:1.0 339:5.0 341:79.0 343:17.0 345:5.0 350:1.0 353:1.0 354:3.0 355:103.0 356:3.0 357:10.0 368:1.0 374:54.0 375:23.0 376:2.0 380:3.0 383:11.0 387:5.0 393:1.0 401:1.0 404:1.0 405:12.0 412:11.0 416:12.0 417:29.0 429:5.0 430:5.0 431:1.0 441:4.0 446:1.0 448:27.0 460:2.0 461:102.0 462:7.0 463:18.0 474:1.0 477:2.0 478:1.0 479:7.0 489:10.0 491:3.0 497:2.0 498:4.0
N-acetylaspartic acid	548028	158	65065	C01042	OTCCIMWXFLJLIA-BYPYZUCNSA-N	85:424.0 86:274.0 87:183.0 88:123.0 93:100.0 94:61.0 95:123.0 98:237.0 99:211.0 100:820.0 101:420.0 102:186.0 103:219.0 104:72.0 107:36.0 109:95.0 110:133.0 111:191.0 112:302.0 113:107.0 114:107.0 115:220.0 116:1962.0 117:4292.0 118:543.0 119:205.0 120:45.0 121:29.0 123:35.0 124:18.0 128:132.0 129:1942.0 130:860.0 131:1103.0 132:1033.0 133:678.0 134:131.0 135:58.0 137:52.0 138:25.0 139:83.0 141:46.0 142:642.0 143:109.0 144:1199.0 145:624.0 146:252.0 147:1572.0 148:266.0 149:297.0 151:35.0 155:93.0 156:56.0 157:132.0 158:3465.0 159:580.0 160:1711.0 161:203.0 162:102.0 163:31.0 166:17.0 167:26.0 170:34.0 171:110.0 172:201.0 173:129.0 174:83.0 179:19.0 184:139.0 185:132.0 186:262.0 187:147.0 201:162.0 202:982.0 203:136.0 204:70.0 207:49.0 214:212.0 215:44.0 216:38.0 217:182.0 222:28.0 227:15.0 228:17.0 229:99.0 230:19.0 232:51.0 233:19.0 234:40.0 235:17.0 236:14.0 242:21.0 245:363.0 246:110.0 247:42.0 251:20.0 253:25.0 254:20.0 255:19.0 257:566.0 258:149.0 259:66.0 262:25.0 263:36.0 265:28.0 266:28.0 271:16.0 272:24.0 273:14.0 274:14.0 275:127.0 276:121.0 279:26.0 283:20.0 285:18.0 287:39.0 292:20.0 297:17.0 298:16.0 300:31.0 304:317.0 309:24.0 311:29.0 319:21.0 321:12.0 326:19.0 327:27.0 328:17.0 329:21.0 331:14.0 332:24.0 335:39.0 338:13.0 342:20.0 344:20.0 345:12.0 346:20.0 348:16.0 350:21.0 351:22.0 354:35.0 356:22.0 357:25.0 359:21.0 360:22.0 361:30.0 362:28.0 363:17.0 367:14.0 369:32.0 370:21.0 374:31.0 377:32.0 378:26.0 380:24.0 382:30.0 386:17.0 389:13.0 390:19.0 395:19.0 397:26.0 399:21.0 403:19.0 405:20.0 407:29.0 409:37.0 428:32.0 432:28.0 436:23.0 437:38.0 443:18.0 444:13.0 447:26.0 449:24.0 450:22.0 451:30.0 452:20.0 455:34.0 459:41.0 468:31.0 473:35.0 477:20.0 486:20.0 488:23.0 491:13.0 497:26.0 500:15.0
myristic acid	634414	285	11005	C06424	TUNFSRHWOTWDNC-UHFFFAOYSA-N	85:1672.0 86:922.0 87:259.0 88:617.0 89:2301.0 90:194.0 91:565.0 93:1089.0 94:262.0 95:2947.0 96:479.0 97:1977.0 98:1752.0 99:1650.0 100:382.0 101:1406.0 104:452.0 105:1305.0 106:321.0 107:394.0 108:204.0 109:725.0 110:354.0 111:699.0 112:710.0 116:3547.0 117:55137.0 118:5160.0 119:1775.0 120:155.0 121:314.0 122:68.0 123:74.0 124:132.0 125:204.0 128:186.0 129:23236.0 130:2963.0 131:10163.0 132:11889.0 133:3977.0 134:251.0 135:196.0 137:213.0 142:380.0 143:1660.0 144:258.0 145:6827.0 146:1002.0 154:132.0 157:1595.0 158:190.0 159:829.0 160:108.0 165:86.0 167:466.0 168:55.0 171:571.0 172:167.0 173:1219.0 174:373.0 182:85.0 184:132.0 185:1121.0 186:96.0 187:483.0 188:195.0 190:289.0 194:89.0 195:15.0 197:77.0 199:354.0 200:238.0 201:1314.0 202:210.0 210:76.0 213:352.0 214:117.0 215:254.0 216:112.0 222:61.0 225:68.0 226:54.0 227:76.0 228:80.0 229:237.0 230:251.0 236:18.0 238:15.0 239:50.0 240:46.0 241:393.0 242:363.0 243:137.0 244:281.0 246:56.0 250:55.0 251:52.0 253:35.0 255:197.0 256:135.0 257:304.0 258:149.0 265:135.0 266:9.0 267:40.0 268:20.0 270:86.0 271:172.0 273:243.0 274:51.0 281:39.0 285:4066.0 286:965.0 287:455.0 288:81.0 289:46.0 292:47.0 302:41.0 306:80.0 313:35.0 314:11.0 315:14.0 316:113.0 321:192.0 322:27.0 325:23.0 327:25.0 329:41.0 330:45.0 334:24.0 337:8.0 338:30.0 339:17.0 344:39.0 346:67.0 347:84.0 359:31.0 368:8.0 377:45.0 385:12.0 390:23.0 391:18.0 393:30.0 403:17.0 405:18.0 439:24.0 441:22.0 461:23.0 466:59.0 467:34.0 469:28.0 491:18.0
myo-inositol	730022	305	892	C00137	CDAISMWEOUEBRE-UHFFFAOYSA-N	85:113.0 86:491.0 87:31.0 88:19.0 89:298.0 90:43.0 95:6.0 99:170.0 100:411.0 101:320.0 102:164.0 103:3399.0 104:366.0 105:2.0 107:22.0 108:49.0 109:262.0 111:243.0 112:149.0 113:176.0 114:90.0 115:187.0 116:296.0 117:1042.0 118:228.0 119:212.0 121:1.0 123:6.0 124:38.0 125:22.0 126:73.0 127:67.0 128:163.0 129:4240.0 130:611.0 131:1566.0 132:262.0 133:3203.0 134:572.0 135:421.0 136:43.0 138:92.0 139:9.0 140:9.0 142:100.0 143:992.0 144:486.0 145:176.0 147:12285.0 148:1910.0 149:1382.0 150:114.0 151:150.0 152:3.0 153:80.0 154:28.0 155:134.0 157:450.0 158:183.0 159:71.0 161:161.0 162:19.0 165:22.0 168:8.0 169:204.0 170:123.0 171:159.0 172:11.0 173:59.0 174:708.0 175:214.0 177:312.0 178:31.0 179:9.0 181:23.0 182:233.0 183:125.0 184:165.0 185:64.0 189:488.0 190:276.0 191:5177.0 192:982.0 193:356.0 194:65.0 196:54.0 197:732.0 198:524.0 199:90.0 200:284.0 201:47.0 203:128.0 204:1900.0 205:544.0 206:210.0 207:117.0 208:190.0 209:44.0 210:51.0 211:40.0 212:15.0 214:11.0 215:101.0 216:5.0 217:8834.0 218:1837.0 219:969.0 220:74.0 221:785.0 222:165.0 223:125.0 224:40.0 226:190.0 227:115.0 228:140.0 229:48.0 230:117.0 231:157.0 232:21.0 233:1.0 236:4.0 239:56.0 240:36.0 241:98.0 242:8.0 243:275.0 244:82.0 245:10.0 246:20.0 254:17.0 255:20.0 256:6.0 257:11.0 264:22.0 265:1345.0 266:233.0 267:22.0 268:55.0 271:46.0 272:45.0 274:3.0 279:20.0 289:1.0 291:437.0 292:80.0 293:120.0 297:3.0 298:227.0 299:108.0 301:104.0 303:79.0 305:5040.0 306:1576.0 307:694.0 308:57.0 309:60.0 312:9.0 316:7.0 317:110.0 318:2317.0 319:848.0 320:390.0 321:73.0 322:29.0 324:10.0 327:4.0 330:51.0 331:6.0 332:17.0 343:14.0 353:16.0 354:55.0 360:1.0 367:360.0 368:76.0 369:43.0 371:3.0 373:39.0 374:49.0 379:15.0 382:80.0 385:33.0 393:92.0 394:22.0 395:3.0 403:4.0 404:4.0 405:15.0 412:14.0 418:12.0 420:32.0 422:3.0 432:284.0 433:196.0 434:130.0 437:1.0 442:52.0 443:101.0 445:21.0 446:5.0 448:2.0 455:30.0 456:22.0 458:46.0 464:5.0 478:1.0 483:6.0
methyl O-D-galactopyranoside	630836	204	94214	C03619	HOVAGTYPODGVJG-VOQCIKJUSA-N	85:74.0 86:12.0 87:134.0 88:68.0 89:1655.0 90:104.0 91:27.0 95:3.0 96:6.0 97:2.0 98:9.0 99:77.0 100:29.0 101:396.0 102:59.0 103:3447.0 104:316.0 105:190.0 106:20.0 109:22.0 110:4.0 111:63.0 112:10.0 113:65.0 114:78.0 115:69.0 116:268.0 117:709.0 118:65.0 119:148.0 121:10.0 125:7.0 126:38.0 127:54.0 128:13.0 129:1102.0 130:73.0 131:445.0 132:68.0 133:2743.0 134:271.0 135:128.0 136:16.0 138:1.0 139:3.0 140:2.0 141:31.0 142:44.0 143:250.0 144:43.0 145:40.0 146:60.0 147:2292.0 148:294.0 149:251.0 150:3.0 151:9.0 152:8.0 153:11.0 154:2.0 155:75.0 156:12.0 157:7.0 158:8.0 159:76.0 161:7.0 163:84.0 164:1.0 165:4.0 169:100.0 170:28.0 171:21.0 172:77.0 175:35.0 177:32.0 180:3.0 182:6.0 183:20.0 185:24.0 186:5.0 187:32.0 188:12.0 189:682.0 190:162.0 191:296.0 192:45.0 193:14.0 194:1.0 195:3.0 196:7.0 197:11.0 198:12.0 200:4.0 201:55.0 202:17.0 203:112.0 204:6218.0 205:1446.0 206:545.0 207:111.0 208:8.0 210:1.0 211:5.0 212:4.0 213:13.0 214:15.0 215:23.0 216:12.0 217:2423.0 218:490.0 219:195.0 220:20.0 221:30.0 222:16.0 223:4.0 224:2.0 225:5.0 226:9.0 227:1.0 228:1.0 229:4.0 230:1.0 231:92.0 232:32.0 233:20.0 234:20.0 235:3.0 238:1.0 240:1.0 241:7.0 242:2.0 243:61.0 244:45.0 247:5.0 248:5.0 249:9.0 251:4.0 252:1.0 253:1.0 255:1.0 256:1.0 257:22.0 258:8.0 259:15.0 261:3.0 262:9.0 263:35.0 264:20.0 265:5.0 266:5.0 268:1.0 269:1.0 270:1.0 273:13.0 274:1.0 275:17.0 276:4.0 277:66.0 278:27.0 279:3.0 281:2.0 284:8.0 285:6.0 286:1.0 287:12.0 289:30.0 290:20.0 291:39.0 294:3.0 295:2.0 299:18.0 300:3.0 301:3.0 302:10.0 303:1.0 304:18.0 305:30.0 306:11.0 307:292.0 308:83.0 309:38.0 311:2.0 312:3.0 313:2.0 314:3.0 318:15.0 319:1.0 320:3.0 321:5.0 323:5.0 324:8.0 326:2.0 327:1.0 328:1.0 329:4.0 331:10.0 332:8.0 333:3.0 335:8.0 336:2.0 337:7.0 338:1.0 340:2.0 343:3.0 344:4.0 345:9.0 346:6.0 347:4.0 348:2.0 349:5.0 350:1.0 351:9.0 352:5.0 354:4.0 355:7.0 360:2.0 362:8.0 364:34.0 365:21.0 367:3.0 368:1.0 372:1.0 374:4.0 376:7.0 377:15.0 378:5.0 379:1.0 380:3.0 382:1.0 384:4.0 385:7.0 387:8.0 389:4.0 390:1.0 391:1.0 392:5.0 393:4.0 395:5.0 396:5.0 397:6.0 398:10.0 399:5.0 400:13.0 401:4.0 402:2.0 403:3.0 404:8.0 405:7.0 406:5.0 408:5.0 409:2.0 411:5.0 414:2.0 416:5.0 418:2.0 420:9.0 422:1.0 425:1.0 427:4.0 428:1.0 429:3.0 432:5.0 435:1.0 437:2.0 439:1.0 440:2.0 441:1.0 442:7.0 443:3.0 448:1.0 450:4.0 453:3.0 454:5.0 455:1.0 456:5.0 460:8.0 461:1.0 463:2.0 465:10.0 467:1.0 470:3.0 471:1.0 472:11.0 473:8.0 474:9.0 475:9.0 480:5.0 481:9.0 482:5.0 487:4.0 488:5.0 489:1.0 493:9.0 494:7.0 496:11.0 497:1.0 498:2.0 500:3.0
methionine sulfoxide	637588	128	158980	C02989	QEFRNWWLZKMPFJ-YGVKFDHGSA-N	85:111.0 86:364.0 88:603.0 89:480.0 90:1509.0 91:197.0 92:84.0 93:154.0 95:15.0 97:671.0 98:290.0 99:172.0 100:3967.0 101:724.0 102:1925.0 103:992.0 104:302.0 105:398.0 108:181.0 110:1218.0 111:125.0 112:950.0 113:82.0 114:1237.0 115:308.0 116:243.0 117:622.0 118:349.0 119:370.0 120:31.0 126:441.0 127:60.0 128:36136.0 129:5558.0 130:2232.0 131:472.0 132:667.0 133:2030.0 134:1330.0 136:77.0 138:1.0 140:9884.0 141:638.0 143:55.0 144:505.0 146:380.0 147:4820.0 148:757.0 149:610.0 150:71.0 151:84.0 157:49.0 158:144.0 159:352.0 160:1359.0 161:311.0 162:266.0 163:247.0 164:45.0 169:14.0 171:3.0 172:234.0 173:91.0 174:5.0 175:42.0 176:149.0 177:86.0 178:109.0 183:7.0 184:291.0 185:19.0 186:113.0 188:427.0 189:86.0 190:4.0 191:349.0 193:3.0 201:27.0 202:2187.0 203:476.0 204:164.0 205:152.0 206:114.0 207:83.0 213:14.0 216:58.0 217:555.0 218:1713.0 219:444.0 220:125.0 221:79.0 222:28.0 227:1.0 228:68.0 229:113.0 230:7.0 231:13.0 232:170.0 233:83.0 234:24.0 243:124.0 244:54.0 245:34.0 246:45.0 247:186.0 248:830.0 249:237.0 250:91.0 254:1.0 256:7.0 257:16.0 258:52.0 260:292.0 261:47.0 262:1.0 265:208.0 276:202.0 277:12.0 278:632.0 279:82.0 280:88.0 285:4.0 299:5.0 300:46.0 301:7690.0 302:1276.0 303:801.0 304:95.0 305:194.0 318:126.0 319:1.0 336:23.0 343:2.0 348:23.0 359:1.0 360:7.0 375:185.0 377:26.0 413:14.0 418:110.0 419:14.0 437:28.0 473:12.0
methionine	483560	176	6137	C00073	FFEARJCKVFRZRR-BYPYZUCNSA-N	86:209.0 87:157.0 88:89.0 92:28.0 96:49.0 98:179.0 100:943.0 101:113.0 102:175.0 103:199.0 104:109.0 105:441.0 107:31.0 114:409.0 115:107.0 117:136.0 118:21.0 122:14.0 128:6524.0 129:603.0 130:496.0 131:1184.0 132:354.0 134:118.0 144:59.0 145:49.0 146:97.0 147:486.0 148:243.0 149:200.0 151:51.0 159:53.0 160:202.0 161:47.0 162:43.0 163:30.0 164:16.0 172:30.0 174:90.0 175:14.0 176:5168.0 177:722.0 178:375.0 179:63.0 181:18.0 184:26.0 187:28.0 188:179.0 189:50.0 192:17.0 195:32.0 200:36.0 202:297.0 203:128.0 204:26.0 206:36.0 218:197.0 219:341.0 220:144.0 221:12.0 232:121.0 243:25.0 250:223.0 251:39.0 252:28.0 257:15.0 266:26.0 270:19.0 277:18.0 278:32.0 279:13.0 285:24.0 292:16.0 293:161.0 295:33.0 301:18.0 305:14.0 307:18.0 308:14.0 322:26.0 331:18.0 351:27.0 357:13.0 375:33.0 462:14.0 477:15.0
methanolphosphate	289520	241	13130		CAAULPUQFIIOTL-UHFFFAOYSA-N	91:189.0 98:118.0 99:213.0 109:13.0 110:42.0 115:116.0 117:125.0 118:94.0 119:81.0 121:107.0 122:6.0 123:105.0 130:13.0 133:646.0 134:53.0 135:408.0 136:125.0 137:176.0 143:34.0 144:4.0 151:78.0 158:18.0 160:2.0 163:856.0 164:67.0 165:58.0 167:92.0 168:16.0 181:147.0 184:128.0 195:233.0 198:4.0 210:1.0 211:438.0 212:72.0 213:19.0 225:3.0 228:46.0 239:1.0 241:2338.0 242:433.0 243:249.0 244:9.0 256:169.0 257:14.0 282:5.0 301:9.0 308:8.0 313:2.0 385:2.0 396:4.0 461:16.0
melezitose	1146704	361	92817	C08243	QWIZNVHXZXRPDR-WSCXOGSTSA-N	85:2882.0 86:356.0 87:1453.0 88:717.0 89:2493.0 90:260.0 94:146.0 95:522.0 96:449.0 97:1475.0 98:147.0 99:1815.0 100:130.0 101:4813.0 102:1108.0 103:59199.0 104:5259.0 105:2332.0 106:118.0 108:29.0 109:3609.0 110:126.0 111:1525.0 112:231.0 113:2422.0 114:582.0 115:2067.0 116:2464.0 117:12895.0 118:1303.0 119:1375.0 120:19.0 121:68.0 123:27.0 125:469.0 126:29.0 127:1837.0 128:405.0 129:57490.0 130:6758.0 131:7719.0 132:1136.0 133:10410.0 134:1065.0 135:970.0 136:144.0 137:56.0 139:1283.0 140:371.0 141:1449.0 142:1960.0 143:9038.0 144:1068.0 145:2592.0 146:379.0 147:52410.0 148:8339.0 149:6831.0 150:806.0 151:697.0 152:135.0 153:1613.0 154:475.0 155:9749.0 156:1552.0 157:9544.0 158:1164.0 159:1350.0 160:98.0 161:1609.0 162:160.0 163:1426.0 164:192.0 165:163.0 166:132.0 167:773.0 168:83.0 169:38080.0 170:5755.0 171:4076.0 172:414.0 173:2115.0 174:375.0 175:1235.0 176:228.0 177:1453.0 178:156.0 179:253.0 180:69.0 181:1017.0 182:473.0 183:2982.0 184:570.0 185:615.0 186:57.0 187:537.0 188:109.0 189:10384.0 190:2641.0 191:19488.0 192:3548.0 193:1740.0 194:128.0 195:427.0 196:101.0 197:468.0 198:90.0 199:1485.0 200:252.0 201:678.0 202:384.0 203:3774.0 204:71887.0 205:18576.0 206:6935.0 207:1046.0 208:255.0 209:388.0 211:123.0 212:8.0 213:115.0 215:1818.0 216:596.0 217:54012.0 218:12434.0 219:5882.0 220:1008.0 221:2391.0 222:643.0 223:614.0 224:95.0 225:141.0 226:1.0 227:992.0 228:215.0 229:3205.0 230:6263.0 231:4755.0 232:1547.0 233:1894.0 234:607.0 235:387.0 236:33.0 237:97.0 238:31.0 239:199.0 241:1109.0 242:389.0 243:13574.0 244:3193.0 245:3755.0 246:777.0 247:2649.0 248:474.0 249:347.0 250:85.0 251:237.0 252:77.0 253:319.0 254:91.0 255:605.0 256:208.0 257:1959.0 258:580.0 259:1372.0 260:387.0 261:203.0 262:99.0 263:606.0 264:129.0 265:593.0 266:225.0 267:32.0 268:40.0 269:141.0 270:355.0 271:22099.0 272:5550.0 273:3465.0 274:627.0 275:684.0 276:181.0 277:243.0 278:231.0 279:256.0 280:55.0 282:284.0 283:184.0 284:85.0 285:134.0 286:1.0 287:228.0 288:141.0 289:735.0 290:186.0 291:1916.0 292:717.0 293:618.0 294:195.0 295:208.0 296:11.0 297:102.0 298:47.0 301:321.0 302:71.0 303:225.0 304:353.0 305:2430.0 306:1647.0 307:654.0 308:225.0 309:79.0 310:45.0 311:23.0 312:31.0 313:146.0 314:3.0 315:57.0 316:9.0 317:1373.0 318:575.0 319:4153.0 320:1316.0 321:643.0 322:175.0 323:99.0 324:26.0 325:264.0 326:43.0 327:39.0 328:142.0 329:161.0 330:91.0 331:3493.0 332:1321.0 333:954.0 334:241.0 335:125.0 336:50.0 337:39.0 338:50.0 339:24.0 340:93.0 341:216.0 342:36.0 343:222.0 344:261.0 345:798.0 346:313.0 347:419.0 348:121.0 349:189.0 350:19.0 351:34.0 355:516.0 356:95.0 357:45.0 359:271.0 360:1648.0 361:56898.0 362:19927.0 363:9358.0 364:2199.0 365:651.0 366:186.0 367:37.0 368:39.0 369:123.0 370:14.0 371:68.0 372:39.0 373:61.0 374:42.0 377:214.0 378:87.0 379:140.0 381:14.0 383:67.0 384:7.0 385:87.0 386:14.0 387:58.0 388:12.0 391:53.0 392:29.0 393:448.0 394:149.0 395:52.0 397:26.0 398:34.0 399:32.0 401:182.0 402:105.0 403:127.0 404:44.0 405:69.0 406:77.0 407:143.0 408:53.0 409:13.0 413:13.0 415:94.0 417:99.0 418:37.0 419:7.0 420:10.0 421:1.0 422:1.0 423:14.0 428:1.0 429:98.0 430:30.0 433:48.0 434:29.0 435:194.0 436:80.0 437:193.0 438:95.0 439:89.0 440:9.0 441:40.0 443:7.0 445:29.0 448:4.0 449:8.0 450:221.0 451:2247.0 452:1104.0 453:481.0 454:133.0 459:33.0 460:8.0 461:42.0 462:33.0 463:43.0 464:27.0 467:19.0 468:14.0 469:45.0 470:4.0 471:8.0 472:1.0 473:65.0 474:33.0 475:104.0 476:67.0 477:55.0 479:47.0 480:9.0 488:37.0 489:102.0 490:81.0 491:100.0 493:2.0
mannose	645856	205	18950	C00159	WQZGKKKJIJFFOK-QTVWNMPRSA-N	85:142.0 89:1499.0 90:197.0 97:127.0 100:159.0 101:419.0 103:3780.0 104:287.0 105:648.0 112:23.0 113:305.0 114:520.0 115:388.0 116:86.0 117:2228.0 118:207.0 119:568.0 124:18.0 125:22.0 129:3108.0 131:511.0 133:1928.0 134:567.0 135:210.0 141:65.0 143:275.0 144:234.0 147:7354.0 150:205.0 152:14.0 157:1447.0 158:309.0 159:104.0 160:3213.0 161:172.0 162:117.0 163:130.0 164:22.0 167:7.0 169:89.0 170:14.0 173:88.0 175:60.0 177:42.0 182:15.0 184:29.0 186:52.0 187:26.0 189:515.0 190:188.0 191:219.0 192:43.0 196:14.0 201:144.0 202:39.0 203:32.0 205:3704.0 206:597.0 207:409.0 209:33.0 211:114.0 214:12.0 215:50.0 216:172.0 217:1691.0 218:443.0 219:113.0 220:43.0 221:176.0 222:41.0 223:24.0 226:16.0 228:22.0 229:373.0 230:9.0 232:50.0 234:78.0 235:30.0 241:19.0 242:23.0 244:89.0 248:25.0 254:20.0 257:21.0 259:30.0 260:22.0 262:50.0 271:51.0 291:138.0 292:49.0 305:37.0 306:15.0 307:39.0 318:47.0 319:1902.0 320:541.0 322:17.0 372:13.0 476:16.0
maltotriose	1176044	361	439586	C01835	FYGDTMLNYKFZSV-DZOUCCHMSA-N	85:2289.0 86:1107.0 87:1856.0 88:1048.0 89:11031.0 90:1060.0 91:652.0 92:201.0 93:121.0 94:240.0 95:525.0 96:664.0 97:2907.0 98:443.0 99:1934.0 100:3182.0 101:6896.0 102:3193.0 103:45196.0 104:4117.0 105:5028.0 106:356.0 107:488.0 108:225.0 109:2412.0 110:402.0 111:1693.0 112:454.0 113:1828.0 114:1470.0 115:2305.0 116:3828.0 117:26968.0 118:2734.0 119:2261.0 120:199.0 121:186.0 122:101.0 123:327.0 124:115.0 125:542.0 126:475.0 127:1865.0 128:966.0 129:30243.0 130:4702.0 131:6482.0 132:1317.0 133:13076.0 134:1734.0 135:1511.0 136:155.0 137:205.0 138:228.0 139:697.0 140:399.0 141:1093.0 142:1869.0 143:6172.0 144:1017.0 145:1934.0 146:525.0 147:62194.0 148:10008.0 149:7621.0 150:872.0 151:759.0 152:390.0 153:1283.0 154:567.0 155:4835.0 156:1138.0 157:6574.0 158:1428.0 159:1156.0 160:10813.0 161:2113.0 162:643.0 163:2008.0 164:349.0 165:347.0 166:199.0 167:676.0 168:625.0 169:19409.0 170:3049.0 171:2178.0 172:654.0 173:1659.0 174:596.0 175:1053.0 176:284.0 177:1027.0 178:275.0 179:404.0 180:324.0 181:585.0 182:396.0 183:1886.0 184:462.0 185:496.0 186:558.0 187:518.0 188:287.0 189:7922.0 190:1981.0 191:14768.0 192:2637.0 193:1619.0 194:343.0 195:709.0 196:437.0 197:416.0 198:406.0 199:1334.0 200:272.0 201:710.0 202:389.0 203:2486.0 204:95082.0 205:30222.0 206:10352.0 207:3864.0 208:842.0 209:365.0 210:1334.0 211:416.0 212:147.0 213:164.0 214:217.0 215:1155.0 216:1271.0 217:29745.0 218:6822.0 219:3269.0 220:566.0 221:1997.0 222:387.0 223:542.0 224:133.0 225:80.0 226:81.0 227:481.0 228:333.0 229:1792.0 230:1680.0 231:4564.0 232:1288.0 233:1482.0 234:591.0 235:280.0 236:76.0 237:116.0 238:60.0 239:203.0 240:297.0 241:785.0 242:601.0 243:8352.0 244:2503.0 245:2296.0 246:1033.0 247:857.0 248:226.0 249:112.0 250:43.0 251:72.0 252:79.0 254:142.0 255:396.0 256:545.0 257:1369.0 258:507.0 259:1348.0 260:417.0 261:325.0 262:479.0 263:347.0 264:157.0 265:362.0 266:113.0 267:151.0 268:312.0 269:653.0 270:544.0 271:11664.0 272:2971.0 273:1906.0 274:614.0 275:417.0 276:390.0 277:209.0 278:175.0 279:115.0 280:88.0 282:160.0 283:264.0 284:151.0 285:282.0 286:135.0 287:203.0 288:193.0 289:696.0 290:170.0 291:861.0 292:350.0 293:241.0 294:122.0 295:142.0 296:104.0 297:146.0 298:78.0 299:121.0 300:970.0 301:309.0 302:197.0 303:190.0 304:260.0 305:1672.0 306:669.0 307:593.0 308:106.0 309:153.0 310:86.0 311:108.0 312:39.0 313:285.0 314:136.0 315:117.0 316:68.0 317:816.0 318:578.0 319:2906.0 320:948.0 321:489.0 322:147.0 323:77.0 324:47.0 325:28.0 327:116.0 328:143.0 329:101.0 330:140.0 331:1406.0 332:910.0 333:576.0 334:248.0 335:147.0 336:63.0 337:94.0 338:64.0 339:32.0 340:36.0 342:78.0 343:130.0 344:170.0 345:434.0 346:247.0 347:192.0 348:97.0 350:59.0 351:71.0 353:31.0 354:32.0 355:152.0 356:69.0 357:106.0 358:177.0 359:565.0 360:1595.0 361:29909.0 362:11460.0 363:5188.0 364:1341.0 365:490.0 366:130.0 367:61.0 368:31.0 369:38.0 371:49.0 372:35.0 373:127.0 374:147.0 375:72.0 376:127.0 377:137.0 378:113.0 379:121.0 380:53.0 381:48.0 382:35.0 383:39.0 385:108.0 386:58.0 387:81.0 388:97.0 389:91.0 390:295.0 391:201.0 392:68.0 393:116.0 394:66.0 395:52.0 396:29.0 397:38.0 398:43.0 399:61.0 400:58.0 401:123.0 403:97.0 404:65.0 405:84.0 406:56.0 407:83.0 408:72.0 409:83.0 410:58.0 411:39.0 412:25.0 413:33.0 414:45.0 416:67.0 417:63.0 418:39.0 419:56.0 420:60.0 421:113.0 422:36.0 423:37.0 424:33.0 426:25.0 427:54.0 428:49.0 429:63.0 430:66.0 432:66.0 433:83.0 434:56.0 435:121.0 436:88.0 437:45.0 438:39.0 439:38.0 440:36.0 441:42.0 443:29.0 444:40.0 445:36.0 446:39.0 447:60.0 448:99.0 449:96.0 450:263.0 451:805.0 452:454.0 453:245.0 454:100.0 455:46.0 456:31.0 457:19.0 458:21.0 460:43.0 462:17.0 463:53.0 464:94.0 465:74.0 466:71.0 467:56.0 468:40.0 469:36.0 470:45.0 471:26.0 472:40.0 473:30.0 474:54.0 475:80.0 476:84.0 477:73.0 478:152.0 479:267.0 480:1115.0 481:722.0 482:370.0 483:155.0 485:36.0 486:21.0 487:65.0 488:39.0 489:42.0 490:41.0 492:32.0 493:43.0 494:38.0 495:47.0 496:47.0 497:50.0 499:13.0 500:16.0
maltotriitol	1216941	361				85:344.0 86:62.0 87:146.0 88:67.0 89:231.0 90:34.0 96:78.0 97:109.0 98:42.0 99:151.0 101:600.0 103:3760.0 104:329.0 105:165.0 109:241.0 111:105.0 113:215.0 114:59.0 115:157.0 116:208.0 117:1427.0 129:3771.0 130:299.0 131:741.0 133:982.0 143:550.0 145:147.0 147:4744.0 148:805.0 149:720.0 153:26.0 155:373.0 156:121.0 157:436.0 159:25.0 161:28.0 169:1702.0 170:193.0 171:205.0 173:111.0 177:83.0 183:72.0 189:544.0 190:98.0 191:2595.0 192:426.0 194:84.0 199:54.0 201:36.0 203:134.0 204:5977.0 205:1340.0 206:517.0 207:143.0 215:35.0 217:2775.0 218:716.0 219:231.0 222:61.0 229:97.0 231:179.0 233:47.0 243:652.0 244:133.0 245:136.0 257:35.0 265:40.0 271:700.0 272:124.0 273:158.0 291:103.0 292:17.0 305:92.0 317:66.0 319:136.0 331:107.0 341:71.0 345:26.0 360:52.0 361:3642.0 362:1208.0 363:573.0 364:147.0 451:59.0
maltose 1	946601	204	439186	C00208	GUBGYTABKSRVRQ-PICCSMPSSA-N	85:18.0 86:40.0 87:38.0 89:640.0 90:50.0 94:3.0 95:51.0 96:226.0 97:52.0 98:60.0 99:10.0 100:262.0 101:31.0 102:157.0 103:2571.0 104:171.0 105:231.0 108:7.0 109:86.0 111:17.0 112:13.0 113:130.0 114:62.0 116:82.0 117:1560.0 118:98.0 119:98.0 125:5.0 127:10.0 128:39.0 129:1849.0 130:331.0 131:223.0 132:24.0 133:813.0 134:81.0 140:25.0 141:77.0 142:107.0 143:428.0 145:58.0 147:3256.0 148:427.0 149:324.0 150:26.0 151:72.0 153:172.0 154:645.0 155:415.0 156:509.0 157:424.0 158:111.0 159:44.0 160:636.0 161:170.0 162:19.0 163:205.0 164:29.0 165:12.0 167:23.0 168:29.0 169:1498.0 170:149.0 171:74.0 173:51.0 174:285.0 175:35.0 177:64.0 179:112.0 180:55.0 183:16.0 184:2.0 185:19.0 189:468.0 190:38.0 191:829.0 192:158.0 193:141.0 195:14.0 198:67.0 199:25.0 201:40.0 203:320.0 204:4249.0 205:1631.0 206:496.0 208:114.0 210:84.0 212:27.0 213:4.0 215:9.0 216:59.0 217:2396.0 218:581.0 219:223.0 220:68.0 221:182.0 222:39.0 224:3.0 225:17.0 226:21.0 229:144.0 230:46.0 231:198.0 232:58.0 233:75.0 234:9.0 235:1.0 239:35.0 240:58.0 241:13.0 242:16.0 243:478.0 244:130.0 245:97.0 246:25.0 247:96.0 248:12.0 250:47.0 253:12.0 254:8.0 255:2.0 256:5.0 257:34.0 259:48.0 262:31.0 267:41.0 268:121.0 270:12.0 271:435.0 272:78.0 273:36.0 274:7.0 276:31.0 277:35.0 279:21.0 281:38.0 283:32.0 287:14.0 293:2.0 295:3.0 300:85.0 301:6.0 304:12.0 305:57.0 306:8.0 311:4.0 312:28.0 316:2.0 317:32.0 319:490.0 320:177.0 321:32.0 322:21.0 325:25.0 327:37.0 329:34.0 331:120.0 332:35.0 344:21.0 345:23.0 355:21.0 356:47.0 360:65.0 361:2593.0 362:908.0 363:420.0 364:61.0 365:43.0 366:24.0 368:5.0 370:6.0 375:15.0 378:8.0 379:19.0 383:1.0 388:12.0 390:30.0 391:7.0 398:50.0 400:33.0 401:44.0 415:58.0 420:25.0 423:9.0 426:1.0 451:20.0 453:2.0 477:8.0 480:84.0 481:2.0 482:8.0 486:18.0 494:39.0 495:20.0
malic acid	463180	233	525	C00711	BJEPYKJPYRNKOW-UHFFFAOYSA-N	85:66.0 87:316.0 88:106.0 89:148.0 90:42.0 95:37.0 99:129.0 101:4462.0 102:488.0 103:641.0 104:93.0 105:294.0 115:533.0 116:432.0 117:2305.0 118:259.0 119:501.0 120:70.0 121:62.0 124:21.0 129:385.0 131:1945.0 132:129.0 133:6850.0 134:1075.0 135:667.0 136:51.0 137:33.0 139:20.0 142:41.0 143:745.0 144:107.0 145:145.0 147:21089.0 148:2969.0 149:2528.0 150:99.0 151:286.0 153:24.0 158:12.0 159:29.0 163:56.0 171:746.0 172:65.0 173:152.0 174:39.0 175:1710.0 176:253.0 177:569.0 178:101.0 185:29.0 189:1905.0 190:1476.0 191:1353.0 192:105.0 193:115.0 203:199.0 204:80.0 205:117.0 206:14.0 207:77.0 217:657.0 219:91.0 220:35.0 221:361.0 222:30.0 226:29.0 233:2954.0 234:575.0 235:253.0 236:55.0 245:1680.0 246:276.0 247:169.0 251:18.0 259:16.0 260:68.0 263:317.0 264:135.0 265:542.0 266:32.0 267:81.0 268:33.0 274:13.0 286:17.0 291:28.0 305:75.0 306:146.0 307:460.0 308:93.0 309:61.0 312:12.0 319:144.0 320:48.0 321:21.0 324:26.0 335:201.0 336:131.0 337:48.0 342:19.0 344:33.0 348:21.0 352:19.0 353:20.0 355:17.0 366:24.0 368:29.0 369:15.0 371:25.0 377:16.0 380:20.0 395:9.0 411:23.0 413:12.0 415:19.0 416:19.0 423:31.0 427:13.0 443:17.0 447:16.0 454:16.0 455:15.0 456:33.0 464:16.0 466:14.0 473:12.0 474:15.0 499:28.0
maleimide	245118	154	10935	C07272	PEEHTFAAVSWFBL-UHFFFAOYSA-N	85:294.0 86:375.0 87:61.0 88:60.0 92:7.0 93:188.0 94:171.0 96:191.0 97:130.0 99:129.0 100:1406.0 101:44.0 102:144.0 103:750.0 105:72.0 107:179.0 110:1243.0 111:89.0 114:287.0 115:459.0 116:31.0 117:256.0 126:37.0 127:659.0 128:781.0 130:926.0 131:244.0 133:167.0 134:886.0 135:5.0 141:1.0 144:9.0 146:57.0 147:1899.0 149:79.0 150:32.0 154:6151.0 155:630.0 156:263.0 157:17.0 160:56.0 167:18.0 168:5.0 169:26.0 174:58.0 184:406.0 187:80.0 188:53.0 190:183.0 191:64.0 201:20.0 218:40.0 219:68.0 226:2.0 229:3.0 265:23.0 283:2.0 330:19.0 350:7.0 370:3.0 392:2.0 467:2.0
maleic acid	363611	245	444266	C01384	VZCYOOQTPOCHFL-UPHRSURJSA-N	85:300.0 86:27.0 87:53.0 88:3.0 89:7.0 90:9.0 92:15.0 93:51.0 97:3.0 98:245.0 99:110.0 100:25.0 101:8.0 102:26.0 103:103.0 104:2.0 105:20.0 106:28.0 107:81.0 108:16.0 110:4.0 111:2.0 113:162.0 114:6.0 115:612.0 116:5.0 117:167.0 118:22.0 119:32.0 120:3.0 123:2.0 126:363.0 127:156.0 128:46.0 129:24.0 130:87.0 131:191.0 133:608.0 134:197.0 135:49.0 136:9.0 137:1.0 138:1.0 143:343.0 144:5.0 145:15.0 146:37.0 147:13632.0 148:2105.0 149:1205.0 150:94.0 151:23.0 155:157.0 156:14.0 157:70.0 159:9.0 165:1.0 168:1.0 170:228.0 171:55.0 172:5.0 173:13.0 177:1.0 184:33.0 185:6.0 192:1.0 199:15.0 200:7.0 202:3.0 212:6.0 215:85.0 216:15.0 217:15.0 225:1.0 232:5.0 239:1.0 240:4.0 241:1.0 242:45.0 243:1.0 245:817.0 246:144.0 247:55.0 251:4.0 261:5.0 265:5.0 269:2.0 274:4.0 277:1.0 278:4.0 284:2.0 287:1.0 288:5.0 289:2.0 294:2.0 298:2.0 306:1.0 312:4.0 316:1.0 324:2.0 329:1.0 331:3.0 334:1.0 338:1.0 341:1.0 347:7.0 353:2.0 356:1.0 368:2.0 370:1.0 373:1.0 378:1.0 379:1.0 383:2.0 387:1.0 393:2.0 404:2.0 405:3.0 410:3.0 411:2.0 412:2.0 413:1.0 414:1.0 415:1.0 417:1.0 420:2.0 421:1.0 423:3.0 434:3.0 436:4.0 437:7.0 441:4.0 443:3.0 445:3.0 448:2.0 451:1.0 453:2.0 455:6.0 456:3.0 459:3.0 463:2.0 464:1.0 465:2.0 468:3.0 470:1.0 473:1.0 478:5.0 484:2.0 485:4.0 489:1.0 493:1.0 498:1.0 499:3.0
lysine	663483	156	5962	C00047	KDXKERNSBIXSRK-YFKPBYRVSA-N	85:2755.0 86:29130.0 87:3786.0 88:12077.0 89:1291.0 90:709.0 92:136.0 93:103.0 94:668.0 95:313.0 96:506.0 97:609.0 98:2819.0 99:1955.0 100:31497.0 101:4429.0 102:7671.0 103:3645.0 104:565.0 105:379.0 106:83.0 107:97.0 108:128.0 109:134.0 110:753.0 111:416.0 112:6522.0 113:2018.0 114:7116.0 115:10574.0 116:3465.0 117:4929.0 118:1028.0 119:900.0 120:191.0 121:127.0 123:145.0 124:606.0 125:212.0 126:2585.0 127:890.0 128:26290.0 129:4466.0 130:10847.0 131:6738.0 132:4508.0 133:6149.0 134:1147.0 135:446.0 136:164.0 137:87.0 138:490.0 139:364.0 140:4779.0 141:959.0 142:2987.0 143:733.0 144:945.0 145:366.0 146:4631.0 147:19359.0 148:3405.0 149:2181.0 150:370.0 151:803.0 152:303.0 153:342.0 154:12756.0 155:4130.0 156:76791.0 157:11196.0 158:4511.0 159:694.0 160:1657.0 161:389.0 162:279.0 163:194.0 164:207.0 165:79.0 166:971.0 167:543.0 168:665.0 169:235.0 170:669.0 171:213.0 172:2443.0 173:538.0 174:56553.0 175:9869.0 176:4416.0 177:481.0 178:80.0 179:20.0 180:41.0 181:86.0 182:316.0 183:184.0 184:486.0 185:201.0 186:1848.0 187:494.0 188:654.0 189:497.0 190:228.0 191:1071.0 192:171.0 193:95.0 196:57.0 198:177.0 199:144.0 200:4730.0 201:916.0 202:1665.0 203:494.0 204:290.0 205:118.0 206:87.0 207:45.0 212:365.0 213:404.0 214:1612.0 215:693.0 216:761.0 217:481.0 218:2436.0 219:842.0 220:589.0 221:357.0 222:91.0 223:85.0 224:57.0 225:87.0 226:147.0 227:253.0 228:3361.0 229:965.0 230:9677.0 231:2065.0 232:926.0 233:166.0 234:84.0 235:45.0 236:25.0 237:33.0 238:339.0 239:231.0 240:411.0 241:153.0 242:132.0 243:169.0 244:261.0 245:108.0 246:149.0 247:62.0 248:108.0 249:44.0 250:50.0 252:44.0 253:45.0 254:1013.0 255:485.0 256:307.0 257:183.0 258:311.0 259:140.0 260:184.0 261:68.0 262:81.0 266:91.0 267:49.0 269:68.0 271:69.0 272:363.0 273:584.0 274:308.0 275:95.0 276:49.0 285:15.0 286:23.0 288:52.0 289:58.0 291:32.0 292:18.0 295:17.0 299:46.0 300:27.0 301:76.0 302:142.0 303:70.0 304:99.0 305:35.0 314:22.0 315:52.0 316:163.0 317:9077.0 318:3043.0 319:1317.0 320:285.0 321:73.0 322:19.0 326:18.0 327:34.0 328:63.0 329:762.0 330:344.0 331:155.0 332:56.0 334:20.0 335:20.0 337:28.0 338:20.0 343:19.0 346:16.0 347:42.0 349:20.0 351:18.0 352:15.0 353:17.0 354:22.0 356:91.0 358:26.0 361:25.0 362:33.0 363:32.0 365:20.0 366:23.0 367:29.0 368:14.0 369:34.0 371:31.0 372:23.0 373:22.0 374:31.0 376:27.0 377:24.0 382:23.0 384:22.0 385:22.0 391:133.0 392:93.0 393:29.0 395:17.0 397:25.0 398:16.0 401:21.0 406:23.0 408:14.0 409:19.0 416:16.0 417:14.0 418:40.0 419:156.0 420:97.0 422:18.0 423:30.0 424:15.0 425:15.0 427:23.0 432:30.0 433:63.0 434:524.0 435:309.0 436:172.0 437:60.0 438:30.0 441:28.0 443:12.0 446:23.0 447:26.0 449:14.0 450:20.0 451:22.0 452:31.0 455:19.0 457:30.0 458:22.0 459:18.0 461:20.0 463:15.0 464:21.0 465:13.0 467:39.0 468:12.0 469:30.0 473:16.0 476:20.0 482:14.0 484:28.0 485:18.0 491:18.0 493:21.0 494:13.0
leucine	346101	158	6106	C00123	ROHFNLRQFUQHCH-YFKPBYRVSA-N	85:4635.0 86:3771.0 87:1723.0 88:653.0 90:216.0 92:322.0 93:257.0 94:240.0 95:264.0 96:604.0 97:648.0 98:1293.0 99:2270.0 100:16154.0 101:2483.0 102:35025.0 103:8176.0 104:1484.0 106:132.0 109:214.0 110:350.0 111:258.0 112:641.0 113:670.0 114:595.0 115:4531.0 116:6283.0 117:2966.0 118:912.0 119:1252.0 120:148.0 124:228.0 125:94.0 126:557.0 127:719.0 128:4500.0 129:1122.0 130:7269.0 131:3307.0 132:3858.0 133:8250.0 134:1465.0 139:205.0 140:207.0 141:204.0 142:2233.0 143:739.0 144:628.0 146:500.0 147:19925.0 148:3039.0 149:1461.0 150:198.0 152:177.0 154:128.0 155:156.0 156:568.0 157:454.0 158:128685.0 159:18878.0 160:5537.0 161:467.0 162:74.0 163:315.0 164:78.0 168:75.0 170:1304.0 171:515.0 172:251.0 173:82.0 176:138.0 177:330.0 184:188.0 185:148.0 186:118.0 187:72.0 188:173.0 190:149.0 197:102.0 199:82.0 202:116.0 203:367.0 204:304.0 206:71.0 216:90.0 217:100.0 218:3363.0 219:813.0 220:247.0 221:173.0 223:118.0 230:71.0 231:209.0 232:3942.0 233:1005.0 234:449.0 235:67.0 236:49.0 237:92.0 238:64.0 240:62.0 243:59.0 246:63.0 250:69.0 251:80.0 252:48.0 253:98.0 256:57.0 260:889.0 261:215.0 264:54.0 268:31.0 271:72.0 275:34.0 285:193.0 286:82.0 293:57.0 294:20.0 298:244.0 306:67.0 307:80.0 312:51.0 319:35.0 321:35.0 323:17.0 324:39.0 330:25.0 334:33.0 335:29.0 339:41.0 341:37.0 344:35.0 349:25.0 352:35.0 355:31.0 358:63.0 359:170.0 361:35.0 365:15.0 368:34.0 369:21.0 371:33.0 373:318.0 374:179.0 375:113.0 377:50.0 379:32.0 380:30.0 381:38.0 382:24.0 383:31.0 384:27.0 385:34.0 386:21.0 387:39.0 388:35.0 391:20.0 392:36.0 393:27.0 394:41.0 396:30.0 397:64.0 398:28.0 399:55.0 400:50.0 402:23.0 403:43.0 405:30.0 407:21.0 408:43.0 409:34.0 410:49.0 412:43.0 414:28.0 416:33.0 418:23.0 421:21.0 422:44.0 423:18.0 425:24.0 429:49.0 430:32.0 431:18.0 432:65.0 434:43.0 435:37.0 438:45.0 441:33.0 442:16.0 443:33.0 444:36.0 445:37.0 447:68.0 449:40.0 452:39.0 454:20.0 456:14.0 457:32.0 458:25.0 462:31.0 463:32.0 465:35.0 466:41.0 467:30.0 469:24.0 470:43.0 474:38.0 478:22.0 480:12.0 482:30.0 484:46.0 485:34.0 487:19.0 488:43.0 489:47.0 490:32.0 492:30.0 494:37.0 496:21.0 500:21.0
lauric acid	547906	117	3893	C02679	POULHZVOKOAJMA-UHFFFAOYSA-N	85:168.0 86:141.0 87:101.0 89:291.0 93:60.0 95:377.0 96:145.0 97:251.0 98:244.0 101:191.0 104:48.0 105:176.0 109:155.0 111:88.0 115:37.0 116:428.0 117:7512.0 118:665.0 119:226.0 120:42.0 122:42.0 129:2879.0 130:369.0 131:1222.0 132:1823.0 133:146.0 134:55.0 139:64.0 143:180.0 145:762.0 146:42.0 147:217.0 153:16.0 154:30.0 157:84.0 160:63.0 169:49.0 171:95.0 176:32.0 179:30.0 185:98.0 186:22.0 187:100.0 201:77.0 202:43.0 215:71.0 232:37.0 233:29.0 245:67.0 249:19.0 253:12.0 256:32.0 257:1156.0 258:137.0 269:48.0 272:35.0 273:24.0 286:16.0 350:23.0 389:23.0 393:27.0 412:26.0 417:29.0 426:21.0 436:21.0 442:29.0 444:44.0 451:21.0 457:30.0 459:32.0 461:33.0 464:14.0 473:19.0 490:25.0 495:40.0 496:35.0
lactose	935640	191	440995	C00243	GUBGYTABKSRVRQ-QKKXKWKRSA-N	86:21.0 101:156.0 103:696.0 104:4.0 112:36.0 113:18.0 117:389.0 120:17.0 127:171.0 129:837.0 130:24.0 131:125.0 133:236.0 134:94.0 136:11.0 139:3.0 142:30.0 143:176.0 145:62.0 147:1082.0 149:89.0 155:83.0 156:15.0 157:174.0 161:41.0 163:79.0 164:25.0 165:133.0 169:298.0 170:49.0 175:41.0 177:87.0 178:2.0 179:60.0 187:10.0 189:327.0 190:4.0 191:1441.0 192:295.0 193:304.0 194:86.0 197:56.0 201:17.0 204:3376.0 205:765.0 206:359.0 207:483.0 208:167.0 210:80.0 211:73.0 215:43.0 217:1078.0 218:309.0 219:104.0 222:46.0 223:43.0 227:43.0 228:5.0 229:58.0 230:2.0 231:106.0 232:72.0 234:20.0 235:4.0 237:2.0 242:11.0 243:301.0 244:66.0 245:38.0 246:51.0 249:19.0 250:10.0 251:8.0 252:4.0 255:6.0 257:22.0 259:50.0 260:26.0 261:12.0 263:11.0 266:25.0 267:95.0 268:20.0 271:141.0 272:45.0 273:41.0 275:14.0 276:19.0 277:5.0 279:20.0 280:19.0 281:132.0 282:16.0 285:22.0 289:2.0 290:5.0 291:35.0 292:1.0 296:10.0 300:7.0 303:8.0 305:102.0 306:37.0 318:29.0 319:64.0 320:30.0 322:30.0 325:9.0 329:19.0 331:56.0 338:28.0 340:18.0 341:85.0 342:7.0 343:10.0 346:28.0 349:24.0 351:4.0 353:7.0 354:19.0 356:30.0 359:11.0 360:11.0 361:472.0 362:125.0 363:99.0 364:38.0 368:38.0 369:20.0 370:24.0 380:3.0 383:3.0 384:9.0 387:9.0 391:4.0 396:29.0 399:17.0 400:36.0 403:28.0 406:16.0 410:23.0 411:3.0 415:20.0 421:26.0 424:15.0 427:1.0 431:14.0 453:2.0 454:4.0 456:8.0 457:9.0 460:47.0 462:1.0 463:11.0 465:3.0 479:1.0 480:17.0 487:8.0 488:14.0 489:34.0 490:13.0 491:20.0 497:11.0
lactitol	959541	361	157355	C13542	VQHSOMBJVWLPSR-JVCRWLNRSA-N	85:15165.0 86:3999.0 87:9771.0 88:6313.0 89:90957.0 90:7984.0 91:5304.0 92:614.0 93:862.0 94:1584.0 95:2674.0 96:1615.0 97:15793.0 98:2935.0 99:12184.0 100:25041.0 101:32274.0 102:16565.0 103:350649.0 104:34478.0 105:29796.0 106:4794.0 107:1805.0 108:900.0 109:11519.0 110:2403.0 111:9672.0 112:2642.0 113:15560.0 114:7078.0 115:12952.0 116:16047.0 117:175394.0 118:18910.0 119:17415.0 120:1844.0 121:1309.0 122:349.0 123:1058.0 124:692.0 125:2841.0 126:3313.0 127:11467.0 128:4553.0 129:196920.0 130:30323.0 131:50396.0 132:8354.0 133:103985.0 134:14024.0 135:9471.0 136:1335.0 137:788.0 138:1234.0 139:4865.0 140:2530.0 141:9059.0 142:8345.0 143:40405.0 144:6056.0 145:12866.0 146:2922.0 147:471515.0 148:75184.0 149:54704.0 150:6881.0 151:4197.0 152:2012.0 153:7011.0 154:3612.0 155:29245.0 156:7040.0 157:39439.0 158:7764.0 159:10227.0 160:66365.0 161:17357.0 162:4580.0 163:17182.0 164:2863.0 165:1924.0 166:1127.0 167:2815.0 168:3125.0 169:142746.0 170:23030.0 171:12508.0 172:5918.0 173:13036.0 174:5032.0 175:7884.0 176:1710.0 177:8679.0 178:4064.0 179:4487.0 180:2607.0 181:3144.0 182:1804.0 183:8491.0 184:1969.0 185:3434.0 186:5491.0 187:4287.0 188:2394.0 189:51721.0 190:13145.0 191:80580.0 192:15270.0 193:8099.0 194:1446.0 195:1758.0 196:3045.0 197:1946.0 198:1882.0 199:4213.0 200:2144.0 201:5840.0 202:2780.0 203:18894.0 204:400181.0 205:162259.0 206:50527.0 207:18641.0 208:3215.0 209:1309.0 210:3921.0 211:1692.0 212:909.0 213:880.0 214:2374.0 215:7428.0 216:4200.0 217:228193.0 218:53174.0 219:26785.0 220:5303.0 221:14376.0 222:3199.0 223:2358.0 224:652.0 225:611.0 226:892.0 227:4131.0 228:2913.0 229:18793.0 230:10159.0 231:23796.0 232:7905.0 233:22153.0 234:5588.0 235:8279.0 236:1715.0 237:1143.0 238:498.0 239:1091.0 240:1633.0 241:5469.0 242:3560.0 243:53324.0 244:14522.0 245:14839.0 246:5993.0 247:9551.0 248:2441.0 249:1669.0 250:599.0 251:405.0 252:546.0 253:652.0 254:832.0 255:2924.0 256:2134.0 257:5648.0 258:2150.0 259:8471.0 260:2653.0 261:2044.0 262:1835.0 263:1343.0 264:523.0 265:3181.0 266:919.0 267:750.0 268:5820.0 269:3287.0 270:3121.0 271:56113.0 272:14246.0 273:12759.0 274:5171.0 275:3698.0 276:1701.0 277:1542.0 278:1296.0 279:1174.0 280:300.0 281:312.0 282:414.0 283:916.0 284:743.0 285:873.0 286:1024.0 287:867.0 288:771.0 289:1313.0 290:726.0 291:6890.0 292:2359.0 293:1821.0 294:693.0 295:424.0 296:314.0 297:546.0 298:377.0 300:12378.0 301:3575.0 302:1872.0 303:1232.0 304:2714.0 305:10972.0 306:4078.0 307:5034.0 308:1454.0 309:842.0 310:525.0 311:396.0 312:310.0 313:588.0 314:600.0 315:576.0 316:611.0 317:4399.0 318:3604.0 319:48555.0 320:15884.0 321:8099.0 322:1941.0 323:589.0 325:223.0 326:178.0 327:393.0 328:718.0 329:542.0 330:834.0 331:13130.0 332:8298.0 333:4670.0 334:1732.0 335:1008.0 336:404.0 337:840.0 338:430.0 339:273.0 340:209.0 341:250.0 342:485.0 343:664.0 344:680.0 345:3966.0 346:2194.0 347:2087.0 348:835.0 349:673.0 350:298.0 351:208.0 352:125.0 353:140.0 354:123.0 355:140.0 356:122.0 357:399.0 358:853.0 359:1798.0 360:6392.0 361:255014.0 362:87272.0 363:43320.0 364:10605.0 365:3382.0 366:699.0 367:254.0 368:95.0 369:40.0 370:57.0 371:124.0 372:162.0 373:1924.0 374:1472.0 375:708.0 376:1620.0 377:896.0 378:527.0 379:592.0 380:248.0 381:218.0 382:89.0 383:115.0 384:128.0 385:320.0 386:342.0 387:263.0 388:270.0 389:536.0 390:5788.0 391:2341.0 392:1222.0 393:821.0 394:374.0 395:183.0 396:123.0 397:59.0 398:118.0 399:101.0 400:175.0 401:185.0 402:280.0 403:313.0 404:250.0 405:401.0 406:333.0 407:282.0 408:382.0 409:1038.0 410:484.0 411:297.0 412:169.0 413:134.0 414:85.0 415:248.0 416:152.0 417:154.0 418:156.0 419:226.0 420:225.0 421:509.0 422:380.0 423:263.0 424:121.0 425:141.0 426:128.0 427:552.0 428:355.0 429:259.0 430:134.0 431:156.0 432:260.0 433:352.0 434:316.0 435:999.0 436:573.0 437:441.0 438:216.0 439:136.0 440:82.0 441:87.0 442:95.0 443:82.0 444:80.0 445:107.0 446:125.0 447:128.0 448:401.0 449:483.0 450:1178.0 451:5184.0 452:2488.0 453:1301.0 454:543.0 455:179.0 456:126.0 457:56.0 458:67.0 459:116.0 460:141.0 461:117.0 462:226.0 463:1243.0 464:783.0 465:503.0 466:391.0 467:205.0 468:137.0 469:90.0 470:71.0 471:64.0 472:77.0 473:97.0 474:134.0 475:381.0 476:312.0 477:284.0 478:407.0 479:434.0 480:957.0 481:591.0 482:331.0 483:183.0 484:102.0 485:105.0 486:84.0 487:87.0 488:44.0 489:90.0 490:211.0 491:199.0 492:155.0 493:125.0 494:113.0 495:70.0 496:83.0 497:99.0 498:111.0 499:98.0 500:104.0
lactic acid	217657	191	612	C01432	JVTAAEKCZFNVCJ-UHFFFAOYSA-N	85:8684.0 86:6573.0 87:72227.0 88:111565.0 89:22391.0 90:1554.0 91:2622.0 92:778.0 93:502.0 94:4760.0 95:1164.0 96:739.0 97:892.0 98:246.0 99:4891.0 100:2372.0 101:61750.0 102:48891.0 103:46949.0 104:6822.0 105:17397.0 106:1817.0 107:2274.0 108:297.0 109:91.0 111:450.0 113:4576.0 114:1039.0 115:35415.0 116:15880.0 117:1091636.0 118:122979.0 119:56962.0 120:3499.0 121:613.0 126:206.0 127:1515.0 128:232.0 129:21595.0 130:2560.0 131:73022.0 132:12571.0 133:150112.0 134:23790.0 135:12422.0 136:1035.0 137:319.0 141:59.0 143:703.0 144:379.0 145:1599.0 146:1603.0 147:1233845.0 148:206049.0 149:109315.0 150:10259.0 151:1388.0 159:535.0 161:458.0 162:131.0 163:508.0 164:179.0 167:62.0 170:79.0 171:131.0 172:124.0 173:211.0 175:8086.0 176:1623.0 177:440.0 180:153.0 181:108.0 182:125.0 183:84.0 184:1130.0 185:407.0 186:223.0 187:68.0 188:179.0 189:308.0 190:122494.0 191:195244.0 192:43519.0 193:16179.0 194:1913.0 195:299.0 196:58.0 203:6144.0 204:1185.0 205:467.0 206:152.0 207:160.0 208:134.0 209:142.0 211:171.0 212:129.0 214:35.0 217:659.0 218:304.0 219:43925.0 220:8054.0 221:3693.0 222:384.0 223:113.0 227:50.0 231:26.0 233:188.0 239:54.0 240:82.0 241:90.0 243:54.0 245:37.0 246:66.0 247:151.0 248:86.0 251:57.0 252:72.0 255:78.0 258:43.0 259:64.0 260:10.0 261:69.0 263:74.0 265:105.0 266:36.0 267:120.0 268:79.0 269:53.0 270:54.0 272:51.0 274:55.0 276:12.0 278:89.0 280:107.0 281:146.0 282:99.0 283:61.0 284:76.0 285:69.0 287:47.0 290:58.0 291:70.0 292:65.0 293:81.0 295:71.0 299:107.0 300:77.0 305:70.0 307:98.0 309:67.0 312:50.0 313:86.0 314:73.0 315:86.0 317:80.0 318:45.0 319:86.0 321:31.0 322:58.0 323:91.0 324:88.0 325:90.0 326:67.0 327:87.0 329:88.0 334:40.0 335:60.0 337:75.0 338:77.0 342:93.0 343:72.0 345:69.0 346:101.0 347:63.0 348:101.0 349:62.0 350:96.0 352:95.0 353:57.0 356:62.0 357:42.0 362:89.0 363:60.0 364:36.0 365:78.0 366:76.0 367:64.0 368:45.0 371:46.0 372:84.0 373:71.0 375:56.0 376:94.0 380:41.0 382:65.0 383:40.0 384:63.0 385:74.0 387:90.0 388:11.0 389:71.0 390:27.0 392:37.0 393:38.0 394:9.0 395:62.0 396:80.0 398:44.0 400:22.0 402:42.0 403:66.0 405:84.0 407:69.0 408:46.0 409:72.0 411:61.0 412:42.0 413:8.0 414:27.0 416:57.0 417:72.0 418:61.0 419:57.0 420:71.0 421:83.0 425:77.0 426:36.0 427:72.0 428:67.0 431:69.0 433:99.0 434:90.0 435:22.0 436:72.0 439:58.0 440:47.0 442:55.0 444:77.0 447:79.0 449:57.0 451:58.0 452:82.0 453:65.0 454:26.0 456:80.0 457:46.0 458:58.0 459:89.0 460:46.0 463:78.0 466:51.0 467:57.0 469:65.0 470:40.0 472:49.0 473:25.0 474:70.0 476:64.0 477:13.0 478:94.0 480:69.0 481:62.0 482:64.0 483:42.0 485:69.0 486:83.0 490:47.0 491:78.0 493:76.0 494:26.0 495:85.0 496:86.0 500:27.0
isoxanthopterin	747928	380	10729	C03975	GLKCOBIIZKYKFN-UHFFFAOYSA-N	85:39542.0 86:6017.0 88:283.0 89:555.0 90:371.0 91:177.0 92:666.0 93:611.0 94:412.0 95:1657.0 96:839.0 97:3353.0 98:3319.0 99:47366.0 100:17917.0 101:2860.0 102:1405.0 105:582.0 106:60.0 108:257.0 109:617.0 110:2036.0 111:6161.0 112:3783.0 113:12311.0 114:2040.0 115:2884.0 116:1592.0 117:2774.0 118:842.0 119:500.0 120:488.0 122:370.0 123:1352.0 124:2022.0 125:2749.0 126:2750.0 127:7388.0 128:1755.0 129:253.0 130:2765.0 131:8975.0 132:4066.0 133:3041.0 134:512.0 136:475.0 137:518.0 138:725.0 139:1678.0 140:1104.0 141:5607.0 142:1454.0 143:1010.0 144:645.0 145:347.0 146:310.0 147:20756.0 148:3698.0 149:1436.0 150:399.0 151:271.0 152:533.0 153:1233.0 154:1617.0 155:5407.0 156:2123.0 157:4007.0 158:4088.0 159:1148.0 160:137.0 161:233.0 162:48.0 163:249.0 164:370.0 165:433.0 166:1207.0 167:1124.0 168:1632.0 169:2349.0 170:521.0 171:11357.0 172:2155.0 173:3534.0 174:1318.0 175:686.0 176:158.0 177:128.0 178:237.0 180:1606.0 181:1961.0 182:3935.0 183:2698.0 184:923.0 185:213.0 186:111.0 187:269.0 188:196.0 189:303.0 190:1049.0 192:391.0 193:136.0 194:2484.0 195:655.0 196:582.0 197:1940.0 198:2446.0 199:725.0 200:401.0 201:89.0 202:90.0 203:424.0 204:630.0 206:37.0 208:916.0 209:347.0 210:356.0 211:595.0 212:198.0 213:65.0 214:98.0 216:193.0 218:1394.0 219:409.0 222:658.0 223:587.0 224:434.0 225:122.0 226:102.0 228:309.0 232:289.0 233:265.0 235:283.0 236:440.0 237:535.0 238:623.0 239:428.0 240:196.0 242:59.0 244:37.0 245:434.0 246:166.0 247:111.0 248:292.0 249:559.0 250:488.0 251:712.0 252:382.0 253:426.0 254:129.0 255:151.0 256:625.0 257:149.0 258:189.0 259:44.0 260:17.0 261:63.0 262:235.0 263:548.0 264:2470.0 265:2814.0 266:2414.0 268:266.0 269:26.0 271:26.0 272:6.0 274:67.0 275:31.0 276:1368.0 277:570.0 278:672.0 279:763.0 280:470.0 281:333.0 282:136.0 283:49.0 284:15.0 286:179.0 287:88.0 288:58.0 289:94.0 290:1640.0 291:779.0 292:8005.0 293:2389.0 294:1094.0 295:651.0 296:146.0 300:65.0 301:9.0 303:28.0 304:402.0 305:795.0 306:1944.0 307:964.0 315:246.0 316:122.0 317:22.0 321:819.0 322:1349.0 323:570.0 324:316.0 325:317.0 326:175.0 327:30.0 329:12.0 331:141.0 332:87.0 334:93.0 335:32.0 336:134.0 337:226.0 338:80.0 339:84.0 340:71.0 341:43.0 342:1.0 345:31.0 346:21.0 347:1.0 349:33.0 350:207.0 351:186.0 352:363.0 353:489.0 354:226.0 355:136.0 356:37.0 362:31.0 363:53.0 364:648.0 365:566.0 366:273.0 367:209.0 368:423.0 373:12.0 374:4.0 375:35.0 376:32.0 377:159.0 378:1054.0 379:3887.0 380:51612.0 381:24891.0 382:10657.0 383:2878.0 384:711.0 385:111.0 386:75.0 387:123.0 388:88.0 389:89.0 390:79.0 391:66.0 392:102.0 393:283.0 394:4507.0 395:23833.0 396:11082.0 397:4645.0 398:1311.0 399:323.0
isothreonic acid	489385	292	151152	C00639	JPIJQSOTBSSVTP-GBXIJSLDSA-N	85:304.0 86:391.0 88:631.0 89:4158.0 90:414.0 91:179.0 92:233.0 93:215.0 94:45.0 96:145.0 97:116.0 98:15.0 99:816.0 100:110.0 101:2762.0 102:21122.0 103:20966.0 104:2634.0 105:1408.0 106:64.0 107:560.0 108:290.0 109:71.0 110:395.0 111:105.0 113:1032.0 114:253.0 115:1508.0 116:877.0 117:33848.0 118:3267.0 119:2907.0 120:140.0 121:96.0 122:8.0 124:18.0 125:13.0 127:531.0 128:50.0 129:6995.0 130:17816.0 131:9728.0 132:2127.0 133:13693.0 134:2261.0 135:1252.0 136:37.0 137:70.0 141:279.0 143:5323.0 144:512.0 145:511.0 146:508.0 147:89541.0 148:14484.0 149:8621.0 150:1069.0 151:554.0 152:43.0 153:93.0 154:4.0 155:7.0 157:903.0 159:246.0 161:501.0 162:71.0 163:1006.0 164:236.0 165:241.0 166:13.0 167:3.0 168:40.0 169:26.0 170:89.0 172:176.0 173:230.0 175:799.0 176:118.0 177:3522.0 178:628.0 179:286.0 180:26.0 181:74.0 185:128.0 186:51.0 187:91.0 188:52.0 189:4147.0 190:923.0 191:1643.0 192:325.0 193:329.0 194:77.0 195:56.0 199:88.0 200:80.0 201:125.0 202:1.0 203:1318.0 204:2518.0 205:17229.0 206:3365.0 207:2844.0 208:477.0 209:217.0 210:57.0 211:49.0 212:26.0 213:1.0 215:166.0 216:68.0 217:14540.0 218:2990.0 219:1780.0 220:18784.0 221:7856.0 222:2654.0 223:859.0 224:149.0 225:56.0 226:73.0 229:1.0 230:18.0 231:282.0 232:47.0 233:93.0 234:31.0 235:42.0 237:190.0 238:29.0 239:10.0 243:2.0 244:29.0 245:1906.0 246:476.0 247:394.0 248:48.0 249:40.0 251:6.0 252:11.0 253:11.0 255:6.0 257:1.0 262:17.0 263:57.0 265:42.0 267:123.0 268:27.0 270:12.0 276:37.0 277:610.0 278:168.0 279:84.0 281:28.0 283:114.0 290:42.0 291:2248.0 292:22023.0 293:6532.0 294:3129.0 295:766.0 296:201.0 297:48.0 300:12.0 305:306.0 306:53.0 307:114.0 309:3.0 312:27.0 313:2.0 319:1701.0 320:478.0 321:327.0 322:69.0 323:68.0 325:132.0 328:1.0 334:26.0 339:20.0 341:97.0 342:22.0 343:12.0 347:2.0 349:1.0 351:1.0 354:22.0 355:72.0 356:1.0 361:7.0 364:30.0 370:1.0 371:73.0 372:66.0 373:46.0 379:358.0 380:187.0 381:71.0 382:9.0 390:2.0 400:4.0 408:17.0 409:469.0 410:241.0 411:68.0 412:15.0 418:19.0 419:1.0 427:17.0 431:24.0 448:47.0 450:22.0 467:17.0 468:1.0 472:23.0 475:13.0 480:2.0 492:6.0
isomaltose	983199	160	439193	C00252	DLRVVLDZNNYCBX-RTPHMHGBSA-N	87:1211.0 88:604.0 89:4249.0 90:267.0 91:161.0 92:118.0 93:181.0 94:152.0 95:320.0 96:360.0 97:526.0 98:240.0 100:1628.0 101:6670.0 102:1545.0 103:10592.0 104:885.0 105:2387.0 107:114.0 108:114.0 109:551.0 110:107.0 111:1453.0 112:323.0 113:908.0 115:449.0 116:1006.0 117:8267.0 118:577.0 119:1599.0 124:48.0 125:234.0 126:350.0 127:713.0 128:652.0 129:7394.0 130:2008.0 131:1916.0 132:620.0 133:6092.0 135:493.0 136:199.0 137:107.0 139:223.0 141:487.0 142:1161.0 143:2502.0 144:464.0 145:1433.0 146:447.0 147:28088.0 148:932.0 149:2751.0 150:302.0 152:84.0 153:312.0 154:174.0 155:1439.0 156:1653.0 157:582.0 158:235.0 160:7024.0 161:3299.0 162:581.0 163:1226.0 166:98.0 169:5473.0 170:852.0 172:272.0 173:483.0 174:1412.0 178:183.0 180:181.0 181:196.0 182:146.0 183:317.0 185:207.0 186:330.0 187:35.0 188:51.0 189:3466.0 190:769.0 191:2297.0 192:988.0 193:1287.0 198:179.0 201:438.0 202:197.0 203:1430.0 204:16821.0 205:4017.0 206:1956.0 207:3143.0 208:603.0 210:168.0 211:79.0 212:164.0 214:292.0 215:409.0 216:148.0 217:12202.0 218:718.0 219:1108.0 220:139.0 221:710.0 222:356.0 223:167.0 225:121.0 226:73.0 227:217.0 229:697.0 230:452.0 231:826.0 232:405.0 233:403.0 234:41.0 240:207.0 241:247.0 243:2022.0 244:682.0 245:474.0 246:232.0 249:227.0 250:118.0 252:68.0 259:338.0 260:88.0 262:138.0 263:54.0 264:59.0 265:224.0 266:33.0 268:143.0 270:69.0 271:2319.0 273:410.0 274:307.0 276:185.0 277:160.0 278:58.0 279:43.0 281:384.0 282:213.0 283:153.0 292:178.0 296:70.0 298:36.0 299:25.0 300:244.0 301:100.0 302:43.0 305:508.0 307:436.0 308:122.0 309:79.0 313:64.0 318:119.0 319:802.0 321:10.0 327:200.0 332:232.0 337:53.0 342:169.0 344:62.0 345:113.0 349:22.0 351:46.0 355:271.0 357:28.0 359:114.0 361:7286.0 362:862.0 363:1204.0 364:530.0 365:167.0 372:109.0 373:297.0 375:37.0 376:71.0 377:21.0 378:14.0 379:52.0 380:19.0 381:31.0 382:36.0 389:106.0 392:50.0 395:29.0 400:69.0 414:57.0 420:48.0 432:41.0 435:38.0 436:39.0 437:84.0 440:24.0 443:37.0 447:40.0 448:69.0 453:53.0 456:29.0 457:20.0 466:23.0 469:42.0 470:26.0 482:80.0 497:31.0
isoleucine	359251	158	6306	C00407	AGPKZVBTJJNPAG-WHFBIAKZSA-N	85:1549.0 86:3001.0 87:645.0 88:285.0 89:271.0 90:580.0 91:64.0 92:52.0 95:58.0 96:323.0 97:189.0 98:829.0 99:977.0 100:9875.0 101:1414.0 102:3456.0 103:1535.0 104:311.0 105:134.0 111:127.0 112:440.0 113:373.0 114:1505.0 115:765.0 116:651.0 118:274.0 119:292.0 121:53.0 123:27.0 126:183.0 128:1693.0 129:920.0 130:964.0 131:1559.0 132:2068.0 133:2024.0 135:106.0 142:989.0 143:511.0 144:398.0 145:30.0 146:574.0 147:8578.0 148:1508.0 149:662.0 156:373.0 157:197.0 158:52381.0 159:6934.0 160:2388.0 161:185.0 163:238.0 164:66.0 170:687.0 172:61.0 173:85.0 176:60.0 177:63.0 203:328.0 216:73.0 218:7253.0 219:1298.0 220:481.0 221:49.0 230:56.0 232:1531.0 233:402.0 234:118.0 236:15.0 241:39.0 246:59.0 260:235.0 261:90.0 262:28.0 280:11.0 304:35.0 313:31.0 333:17.0 341:27.0 382:28.0 396:22.0 398:26.0 405:17.0 421:16.0 458:22.0 468:21.0
inositol-4-monophosphate	845976	315	440043	C03546	INAPMGSXUVUWAF-GFWFORPUSA-N	100:40.0 104:35.0 107:57.0 113:34.0 117:5.0 128:7.0 129:318.0 133:192.0 137:66.0 142:185.0 143:288.0 144:3.0 147:3716.0 148:705.0 150:3.0 151:84.0 153:82.0 155:66.0 156:40.0 158:31.0 159:5.0 163:11.0 164:91.0 166:55.0 167:35.0 168:65.0 169:49.0 173:33.0 177:50.0 178:26.0 180:12.0 181:79.0 182:9.0 183:29.0 189:11.0 190:133.0 191:543.0 192:52.0 194:70.0 195:10.0 196:25.0 201:25.0 207:133.0 209:68.0 211:490.0 212:79.0 213:19.0 214:48.0 215:71.0 216:35.0 217:1170.0 218:327.0 221:126.0 222:38.0 224:15.0 225:180.0 226:7.0 227:127.0 228:39.0 229:66.0 230:193.0 231:29.0 236:58.0 237:49.0 239:45.0 240:38.0 241:5.0 243:323.0 244:15.0 245:84.0 246:139.0 253:20.0 254:6.0 255:162.0 256:81.0 258:39.0 261:24.0 264:18.0 265:118.0 266:36.0 268:3.0 269:26.0 270:53.0 272:9.0 273:1.0 274:6.0 277:7.0 278:7.0 281:72.0 282:31.0 283:37.0 285:79.0 286:47.0 287:27.0 288:15.0 289:13.0 291:49.0 292:24.0 293:18.0 294:13.0 295:23.0 297:52.0 298:63.0 299:2637.0 300:834.0 301:353.0 302:86.0 303:23.0 304:53.0 305:215.0 306:40.0 307:48.0 308:38.0 309:6.0 313:82.0 314:62.0 315:2011.0 316:590.0 317:361.0 318:2102.0 319:684.0 320:271.0 321:104.0 322:25.0 324:14.0 325:15.0 329:11.0 330:26.0 331:31.0 332:15.0 333:13.0 334:23.0 340:5.0 341:30.0 342:50.0 343:182.0 344:98.0 345:138.0 346:41.0 347:34.0 348:24.0 349:19.0 352:23.0 354:6.0 355:70.0 356:46.0 357:79.0 358:31.0 359:31.0 360:38.0 367:12.0 368:6.0 369:54.0 370:10.0 371:3.0 372:18.0 373:114.0 374:72.0 375:71.0 383:10.0 385:24.0 386:86.0 387:796.0 388:329.0 389:501.0 390:208.0 391:142.0 392:43.0 393:5.0 394:12.0 398:15.0 401:15.0 406:6.0 407:10.0 409:6.0 416:42.0 417:33.0 418:59.0 419:49.0 420:27.0 424:24.0 426:3.0 429:69.0 430:44.0 431:34.0 432:116.0 433:163.0 434:65.0 435:66.0 436:17.0 440:22.0 441:25.0 442:9.0 443:30.0 445:9.0 446:34.0 448:35.0 450:37.0 451:27.0 453:12.0 454:21.0 455:31.0 456:23.0 457:22.0 459:13.0 460:20.0 462:23.0 465:6.0 466:7.0 467:13.0 468:14.0 470:109.0 471:68.0 472:53.0 475:15.0 476:7.0 480:24.0 483:3.0 486:6.0 489:10.0 492:13.0 493:7.0 494:14.0 500:7.0
inosine	897184	230	6021	C00294	UGQMRVRMYYASKQ-KQYNXXCUSA-N	85:163.0 86:64.0 97:4.0 99:41.0 101:305.0 103:1289.0 106:14.0 111:59.0 113:48.0 115:238.0 116:92.0 117:269.0 129:3413.0 130:316.0 131:520.0 134:189.0 142:6.0 143:110.0 144:7.0 145:89.0 147:473.0 153:24.0 157:39.0 163:23.0 166:12.0 169:201.0 171:4.0 174:37.0 189:2.0 193:773.0 194:49.0 195:1.0 201:420.0 202:29.0 203:3.0 204:4.0 207:213.0 209:266.0 215:14.0 216:5.0 217:1674.0 218:322.0 219:156.0 230:1148.0 231:201.0 232:66.0 237:443.0 238:38.0 243:386.0 244:46.0 245:926.0 246:111.0 247:45.0 249:5.0 257:44.0 258:89.0 259:388.0 260:88.0 265:82.0 267:41.0 280:118.0 281:542.0 282:67.0 283:36.0 299:68.0 307:66.0 309:6.0 319:11.0 323:53.0 338:6.0 348:10.0 353:7.0 386:20.0 395:3.0 409:5.0 434:14.0 448:17.0 451:12.0 462:9.0 485:10.0 498:5.0
hypoxanthine	619128	265	790	C00262	FDGQSTZJBFJUBT-UHFFFAOYSA-N	85:17650.0 86:12163.0 87:3151.0 88:967.0 89:1497.0 90:1362.0 91:1011.0 92:2327.0 93:2705.0 94:2109.0 95:8249.0 96:4731.0 97:4274.0 98:10523.0 99:10631.0 100:18705.0 101:4328.0 102:2856.0 103:1825.0 104:825.0 105:732.0 106:877.0 107:1246.0 108:1010.0 109:1929.0 110:7804.0 111:16720.0 112:8157.0 113:3184.0 114:2386.0 115:2768.0 116:1782.0 117:3672.0 118:1096.0 119:3047.0 120:887.0 121:1152.0 122:1601.0 123:7675.0 124:5924.0 125:27347.0 126:4669.0 127:1631.0 128:4687.0 129:757.0 130:3064.0 131:18005.0 132:5577.0 133:6437.0 134:1529.0 135:1034.0 136:2233.0 137:1880.0 138:8120.0 139:6776.0 140:1825.0 141:1929.0 142:12534.0 143:3438.0 144:1712.0 145:493.0 146:711.0 147:19727.0 148:4999.0 149:2359.0 150:4433.0 151:2592.0 152:7155.0 153:4871.0 154:2331.0 155:1643.0 156:2287.0 157:2149.0 158:22398.0 159:5210.0 160:2267.0 161:502.0 162:394.0 163:1842.0 164:1604.0 165:5114.0 166:21893.0 167:4343.0 168:2152.0 169:1875.0 170:2814.0 171:2433.0 172:25772.0 173:12314.0 174:8155.0 175:2628.0 176:1019.0 177:4304.0 178:1275.0 179:2286.0 180:8006.0 181:23910.0 182:4922.0 183:2543.0 184:916.0 185:769.0 186:465.0 187:209.0 188:189.0 189:326.0 190:187.0 191:7629.0 192:5425.0 193:30133.0 194:5220.0 195:2554.0 196:864.0 197:3961.0 198:1176.0 199:496.0 200:988.0 201:248.0 202:221.0 204:217.0 205:1352.0 206:35628.0 207:20005.0 208:10550.0 209:2627.0 210:1084.0 211:5263.0 212:1486.0 213:820.0 214:538.0 215:156.0 216:489.0 217:174.0 218:225.0 219:297.0 220:262.0 221:828.0 222:4925.0 223:4441.0 224:3263.0 225:1129.0 226:661.0 227:351.0 228:97.0 229:195.0 230:147.0 231:207.0 232:151.0 233:193.0 234:205.0 235:2975.0 236:1563.0 237:1821.0 238:11769.0 239:5264.0 240:1756.0 241:760.0 242:212.0 243:89.0 244:140.0 247:92.0 248:185.0 249:7113.0 250:2098.0 251:1656.0 252:1217.0 253:658.0 254:322.0 255:148.0 256:80.0 257:318.0 258:415.0 259:325.0 260:58.0 261:87.0 262:19.0 263:758.0 264:1686.0 265:252895.0 266:61751.0 267:24493.0 268:4214.0 269:475.0 270:207.0 271:223.0 272:227.0 273:16.0 274:264.0 275:322.0 276:174.0 277:136.0 278:39.0 279:8482.0 280:83394.0 281:21166.0 282:8018.0 283:1374.0 284:256.0 285:53.0 286:24.0 288:20.0 292:8.0 295:2.0 296:6.0 297:44.0 298:3.0 299:123.0 302:23.0 307:16.0 309:19.0 312:47.0 313:19.0 314:10.0 315:37.0 316:36.0 318:3.0 323:6.0 326:15.0 330:75.0 331:14.0 332:11.0 334:6.0 335:10.0 337:1.0 338:11.0 341:13.0 349:23.0 350:3.0 353:2.0 357:26.0 358:20.0 361:14.0 365:12.0 366:8.0 370:30.0 374:5.0 376:44.0 377:17.0 379:9.0 396:3.0 399:1.0 406:24.0 410:1.0 417:1.0 420:111.0 421:43.0 422:7.0 428:1.0 434:1.0 436:10.0 438:6.0 440:1.0 442:12.0 447:6.0 448:10.0 451:7.0 453:4.0 457:16.0 462:11.0 466:2.0 468:29.0 486:17.0 488:2.0 492:4.0 497:1.0
hydroxylamine	255241	146	787	C00192	AVXURJPOCDRRFD-UHFFFAOYSA-N	85:633.0 86:2313.0 87:825.0 88:529.0 91:101.0 92:48.0 96:39.0 99:99.0 100:1181.0 101:208.0 103:445.0 105:237.0 109:19.0 116:169.0 117:579.0 118:114.0 119:2103.0 120:482.0 121:248.0 124:18.0 126:27.0 129:42.0 131:1281.0 132:298.0 133:4524.0 135:417.0 136:79.0 142:20.0 144:27.0 145:78.0 146:4294.0 147:2233.0 148:673.0 149:132.0 161:231.0 172:17.0 187:19.0 188:77.0 190:14.0 204:105.0 205:68.0 238:22.0 240:12.0 250:163.0 251:91.0 252:19.0 253:25.0 270:16.0 321:15.0 346:16.0 355:58.0 478:14.0
hydroxycarbamate NIST	325318	278	16639161		DRAJWRKLRBNJRQ-UHFFFAOYSA-M	86:3909.0 89:5546.0 91:162.0 98:928.0 100:9202.0 103:3112.0 104:804.0 105:1118.0 109:43.0 115:2742.0 116:1447.0 117:1902.0 118:782.0 119:6979.0 120:481.0 121:178.0 123:62.0 131:6529.0 133:21267.0 134:4246.0 135:2007.0 144:446.0 145:185.0 147:31804.0 152:25.0 160:14456.0 161:3001.0 162:1040.0 163:900.0 169:62.0 188:1604.0 196:22.0 205:1022.0 206:398.0 207:1225.0 208:224.0 213:39.0 215:46.0 221:679.0 222:160.0 226:28.0 231:136.0 278:19428.0 279:4792.0 280:2239.0 281:436.0 282:130.0 293:227.0 294:22.0 379:35.0 496:35.0
homoserine	443878	218	12647	C00263	UKAUYVFTDYCKQA-VKHMYHEASA-N	101:66.0 102:400.0 103:4169.0 104:311.0 105:88.0 108:5.0 113:20.0 114:56.0 115:64.0 116:6.0 117:924.0 118:50.0 125:1.0 128:3071.0 129:503.0 130:734.0 131:345.0 132:149.0 133:513.0 134:269.0 135:55.0 139:3.0 140:11.0 141:19.0 145:11.0 146:159.0 147:1347.0 148:40.0 149:294.0 157:459.0 158:17.0 159:17.0 172:20.0 177:38.0 180:8.0 184:17.0 185:46.0 191:9.0 199:4.0 200:1.0 202:287.0 204:73.0 208:3.0 216:33.0 217:9.0 218:3547.0 219:769.0 220:483.0 221:25.0 230:115.0 231:60.0 237:1.0 247:163.0 254:6.0 264:1.0 266:15.0 292:97.0 294:8.0 299:29.0 300:28.0 317:12.0 327:2.0 335:1.0 347:2.0 374:15.0 386:1.0 421:11.0 424:3.0 435:18.0 455:2.0 460:1.0 468:10.0 477:7.0 484:18.0
homocystine	874865	128	10010	C01817	ZTVZLYBCZNMWCF-UHFFFAOYSA-N	85:58.0 87:20.0 88:504.0 89:93.0 91:89.0 94:14.0 100:924.0 101:447.0 102:115.0 103:1568.0 104:115.0 107:34.0 108:14.0 110:41.0 112:98.0 113:23.0 114:484.0 115:132.0 116:34.0 117:946.0 118:171.0 119:35.0 126:15.0 128:10523.0 129:2584.0 130:634.0 131:361.0 132:23.0 133:451.0 134:29.0 142:4.0 143:6.0 144:24.0 145:41.0 146:130.0 147:2201.0 148:453.0 149:191.0 153:17.0 158:137.0 159:48.0 160:3354.0 161:606.0 162:281.0 163:11.0 165:56.0 170:3.0 172:66.0 173:34.0 174:236.0 176:37.0 180:19.0 183:43.0 184:13.0 186:56.0 187:51.0 188:431.0 189:334.0 190:94.0 192:4.0 194:9.0 200:11.0 202:442.0 203:177.0 204:346.0 205:357.0 206:150.0 214:2.0 215:18.0 216:54.0 217:224.0 218:361.0 219:1600.0 220:326.0 221:195.0 222:25.0 223:12.0 229:26.0 230:348.0 231:118.0 232:318.0 233:16.0 234:44.0 236:14.0 243:156.0 244:227.0 245:268.0 246:314.0 247:42.0 248:24.0 249:30.0 250:3.0 251:3.0 252:15.0 254:21.0 261:28.0 262:85.0 263:29.0 272:1.0 274:19.0 276:38.0 277:463.0 278:835.0 279:221.0 280:73.0 281:62.0 290:29.0 295:4.0 300:21.0 301:25.0 304:13.0 308:23.0 309:13.0 312:17.0 314:18.0 315:20.0 316:24.0 317:35.0 324:1.0 330:23.0 333:40.0 336:6.0 337:12.0 339:7.0 340:4.0 342:2.0 347:4.0 352:6.0 356:13.0 357:14.0 359:2.0 375:9.0 376:15.0 385:11.0 387:10.0 394:4.0 403:14.0 406:14.0 407:2.0 410:3.0 414:4.0 417:3.0 424:1.0 427:13.0 432:1.0 434:7.0 436:13.0 439:5.0 445:36.0 447:6.0 457:6.0 463:15.0 467:7.0 477:15.0 478:5.0 479:11.0 485:24.0 487:5.0 492:21.0 493:5.0 495:5.0
histidine	663790	154	6274	C00135	HNDVDQJCIGZPNO-YFKPBYRVSA-N	85:2111.0 91:78.0 92:216.0 93:168.0 96:546.0 97:628.0 98:534.0 99:1060.0 100:5400.0 104:467.0 105:300.0 106:130.0 110:273.0 112:1060.0 113:608.0 116:436.0 117:2105.0 118:701.0 119:507.0 120:167.0 122:47.0 125:129.0 126:813.0 127:915.0 128:1600.0 129:1815.0 130:896.0 131:728.0 132:1925.0 133:1640.0 134:509.0 135:105.0 136:198.0 137:126.0 138:252.0 139:546.0 141:244.0 143:889.0 145:717.0 148:542.0 149:263.0 150:38.0 151:607.0 152:194.0 153:664.0 154:30947.0 155:6332.0 160:721.0 161:329.0 165:96.0 166:687.0 167:138.0 169:155.0 170:104.0 171:258.0 172:403.0 173:391.0 174:2337.0 178:125.0 180:68.0 181:111.0 182:540.0 183:136.0 184:149.0 187:157.0 188:31.0 189:362.0 190:276.0 192:81.0 194:20.0 195:50.0 196:55.0 197:30.0 199:112.0 200:914.0 201:416.0 203:251.0 206:101.0 208:68.0 216:264.0 218:1354.0 220:343.0 222:47.0 223:34.0 224:54.0 225:13.0 226:278.0 227:144.0 234:80.0 235:42.0 238:755.0 240:183.0 241:204.0 242:89.0 243:135.0 246:131.0 247:62.0 250:22.0 254:3323.0 255:999.0 256:483.0 261:49.0 262:65.0 263:70.0 264:76.0 265:21.0 266:222.0 267:68.0 269:87.0 270:34.0 272:90.0 274:280.0 275:123.0 283:30.0 284:27.0 288:42.0 290:29.0 291:53.0 292:26.0 295:33.0 296:33.0 299:251.0 302:122.0 303:67.0 312:40.0 313:55.0 321:65.0 324:18.0 326:27.0 327:20.0 328:127.0 331:53.0 335:27.0 336:17.0 338:25.0 340:35.0 344:29.0 347:41.0 349:19.0 354:14.0 355:20.0 356:236.0 357:93.0 359:23.0 371:81.0 373:25.0 378:22.0 391:132.0 392:36.0 393:51.0 395:43.0 396:24.0 397:24.0 405:10.0 408:27.0 412:24.0 418:33.0 423:28.0 424:20.0 425:23.0 426:18.0 429:38.0 430:27.0 431:42.0 434:87.0 435:76.0 436:72.0 438:35.0 440:19.0 442:36.0 443:23.0 447:41.0 448:14.0 451:12.0 453:43.0 456:23.0 459:33.0 461:27.0 464:22.0 465:25.0 466:34.0 467:15.0 468:40.0 470:20.0 475:21.0 476:18.0 477:27.0 478:20.0 479:14.0 480:33.0 481:24.0 482:34.0 483:14.0 485:14.0 488:20.0 491:19.0 493:36.0 494:20.0 498:19.0
hexuronic acid	667373	160	152867		IAJILQKETJEXLJ-UHFFFAOYSA-N	85:209.0 86:138.0 88:682.0 89:1276.0 90:42.0 91:290.0 92:40.0 93:62.0 95:157.0 97:343.0 98:187.0 99:94.0 100:117.0 101:506.0 102:533.0 103:960.0 104:6.0 105:780.0 107:90.0 108:8.0 109:195.0 110:46.0 111:190.0 112:6.0 113:192.0 114:283.0 115:385.0 117:357.0 118:42.0 119:105.0 127:38.0 128:156.0 129:885.0 130:376.0 131:441.0 132:5.0 133:1378.0 134:249.0 135:228.0 137:19.0 141:7.0 142:42.0 143:2086.0 144:371.0 145:116.0 146:7.0 147:5275.0 148:672.0 149:566.0 150:34.0 151:11.0 152:4.0 156:37.0 157:165.0 158:103.0 159:1.0 160:6047.0 161:799.0 162:164.0 163:178.0 164:21.0 165:16.0 170:49.0 171:818.0 172:29.0 173:53.0 174:62.0 175:244.0 176:19.0 177:121.0 178:14.0 185:80.0 186:9.0 187:14.0 188:7.0 189:1288.0 190:272.0 191:437.0 192:85.0 193:22.0 200:24.0 201:31.0 202:5.0 203:30.0 204:548.0 205:494.0 206:89.0 207:146.0 212:2.0 213:72.0 214:51.0 215:52.0 216:192.0 217:1086.0 218:162.0 219:505.0 220:183.0 221:270.0 222:60.0 227:261.0 228:29.0 229:32.0 230:24.0 231:209.0 232:76.0 233:18.0 234:6.0 235:1.0 240:4.0 244:5.0 245:82.0 246:33.0 252:1.0 256:13.0 258:1.0 260:11.0 262:5.0 263:1.0 268:2.0 270:5.0 274:180.0 275:21.0 276:1.0 277:124.0 278:12.0 281:1.0 288:1.0 291:107.0 292:150.0 293:33.0 301:1.0 305:406.0 306:82.0 307:86.0 314:160.0 316:2.0 317:5.0 318:24.0 319:177.0 320:36.0 321:2.0 329:2.0 332:43.0 333:4010.0 334:1346.0 335:647.0 336:134.0 337:21.0 364:238.0 365:65.0 366:17.0 372:1.0 388:28.0 389:7.0 391:1.0 393:1.0 396:5.0 416:1.0 418:2.0 419:4.0 423:123.0 424:18.0 436:2.0 484:1.0
hexose-6-phosphate	806282	387	208	C02965	NBSCHQHZLSJFNQ-UHFFFAOYSA-N	89:205.0 90:34.0 100:62.0 101:173.0 103:155.0 105:83.0 113:36.0 114:63.0 116:51.0 117:51.0 129:326.0 130:58.0 131:112.0 133:153.0 135:38.0 143:37.0 145:25.0 147:476.0 148:80.0 157:90.0 160:244.0 161:48.0 169:18.0 189:27.0 191:42.0 205:21.0 211:118.0 216:24.0 217:145.0 218:44.0 219:21.0 225:30.0 227:17.0 231:19.0 247:31.0 248:13.0 285:42.0 298:19.0 299:223.0 300:63.0 301:70.0 302:32.0 305:24.0 307:13.0 315:124.0 316:28.0 329:15.0 331:29.0 332:21.0 338:19.0 341:32.0 343:35.0 351:14.0 357:130.0 358:66.0 359:34.0 370:14.0 373:27.0 375:27.0 381:18.0 384:17.0 385:17.0 386:77.0 387:346.0 388:198.0 389:93.0 390:25.0 405:22.0 406:18.0 414:14.0 415:17.0 427:18.0 446:20.0 447:17.0 451:14.0 467:16.0 469:14.0 470:25.0 471:36.0 472:30.0 473:34.0 492:19.0 495:13.0
hexitol	704741	217	453	C00392	FBPFZTCFMRRESA-UHFFFAOYSA-N	85:79.0 88:37.0 92:32.0 94:14.0 97:41.0 99:235.0 100:26.0 101:41.0 102:73.0 103:1566.0 104:206.0 105:96.0 109:97.0 110:36.0 111:111.0 112:66.0 113:39.0 114:55.0 115:112.0 116:320.0 117:397.0 118:41.0 119:91.0 127:84.0 129:2437.0 130:240.0 131:990.0 132:120.0 133:2109.0 135:188.0 136:36.0 138:15.0 141:58.0 142:51.0 143:712.0 144:95.0 146:64.0 147:9643.0 148:1032.0 149:1104.0 150:133.0 151:66.0 153:37.0 154:15.0 155:45.0 156:56.0 157:114.0 158:38.0 159:64.0 162:22.0 163:54.0 165:18.0 169:33.0 171:28.0 172:20.0 173:32.0 175:121.0 176:49.0 177:65.0 178:54.0 180:19.0 181:27.0 182:35.0 183:24.0 185:56.0 186:24.0 187:39.0 188:28.0 189:431.0 190:280.0 191:2851.0 192:494.0 193:203.0 194:46.0 195:24.0 196:20.0 199:31.0 202:25.0 203:33.0 204:2084.0 205:484.0 206:209.0 207:184.0 208:54.0 209:29.0 210:49.0 213:49.0 214:30.0 216:52.0 217:4285.0 218:777.0 219:295.0 222:73.0 223:57.0 225:24.0 228:21.0 229:8.0 230:158.0 233:26.0 235:39.0 237:36.0 243:68.0 245:37.0 246:36.0 247:35.0 248:31.0 249:20.0 250:15.0 253:24.0 255:58.0 257:49.0 258:44.0 259:29.0 262:31.0 264:36.0 265:224.0 266:50.0 267:60.0 268:28.0 269:38.0 271:33.0 278:32.0 279:39.0 280:25.0 281:34.0 282:14.0 283:18.0 285:17.0 287:71.0 289:31.0 290:18.0 291:203.0 292:92.0 293:144.0 294:16.0 297:26.0 302:38.0 304:74.0 305:2094.0 306:618.0 307:304.0 314:18.0 317:125.0 318:2595.0 319:905.0 320:416.0 321:110.0 323:29.0 324:22.0 336:25.0 338:25.0 344:38.0 353:16.0 357:21.0 360:29.0 361:29.0 362:27.0 365:15.0 367:52.0 368:39.0 373:25.0 379:31.0 381:27.0 385:15.0 386:24.0 388:23.0 393:128.0 394:66.0 400:21.0 407:31.0 414:47.0 418:36.0 419:13.0 421:18.0 426:34.0 433:58.0 437:23.0 438:24.0 439:24.0 440:21.0 442:30.0 444:25.0 448:31.0 449:48.0 451:28.0 452:18.0 456:19.0 458:26.0 459:31.0 477:24.0 478:17.0 484:34.0 487:27.0 489:20.0 491:18.0 492:17.0 495:28.0 499:13.0
hexadecane	525964	85	11006		DCAYPVUWAIABOU-UHFFFAOYSA-N	85:9049.0 86:474.0 96:64.0 97:771.0 98:732.0 99:2204.0 100:118.0 105:50.0 111:163.0 112:300.0 113:862.0 114:67.0 115:47.0 122:34.0 126:283.0 127:368.0 140:260.0 141:206.0 149:531.0 150:50.0 155:194.0 168:80.0 169:148.0 177:80.0 182:65.0 183:56.0 188:25.0 195:20.0 219:23.0 226:170.0 256:19.0 258:32.0 264:22.0 282:30.0 283:22.0 284:21.0 349:17.0 360:37.0 372:29.0 376:40.0 396:38.0 424:41.0 448:15.0 472:30.0 491:33.0 495:31.0
heptadecanoic acid	751309	117	10465		KEMQGTRYUADPNZ-UHFFFAOYSA-N	86:84.0 89:126.0 93:146.0 95:297.0 97:364.0 98:171.0 99:152.0 101:71.0 105:120.0 107:47.0 109:65.0 111:142.0 112:68.0 113:69.0 116:319.0 117:6884.0 118:515.0 119:190.0 123:26.0 125:38.0 129:2928.0 130:357.0 131:779.0 132:2003.0 133:510.0 134:126.0 141:18.0 143:248.0 145:1080.0 146:130.0 149:39.0 152:19.0 153:14.0 159:91.0 163:18.0 171:63.0 174:86.0 177:28.0 182:19.0 187:82.0 189:15.0 197:18.0 201:212.0 202:62.0 213:28.0 215:30.0 227:23.0 241:13.0 242:13.0 243:71.0 257:25.0 283:45.0 284:36.0 285:41.0 288:28.0 297:17.0 300:19.0 301:23.0 302:33.0 308:19.0 314:23.0 315:28.0 316:27.0 317:23.0 320:12.0 326:58.0 327:578.0 328:196.0 329:37.0 330:26.0 332:12.0 333:13.0 334:18.0 338:25.0 342:81.0 345:34.0 349:14.0 350:20.0 353:12.0 354:22.0 357:18.0 362:14.0 368:31.0 386:16.0 391:13.0 407:14.0 441:17.0 450:14.0 452:17.0 453:22.0 454:29.0 457:18.0 460:24.0 465:21.0 469:16.0 471:13.0 473:24.0 474:19.0 477:22.0 478:24.0 479:26.0 483:21.0 486:27.0 488:15.0 490:22.0 494:18.0 495:24.0 497:23.0 499:17.0 500:16.0
guanosine	954962	324	6802	C00387	NYHBQMYGNKIUIF-UUOKFMHZSA-N	85:1543.0 86:695.0 87:960.0 88:305.0 89:2775.0 90:249.0 91:343.0 93:203.0 94:284.0 95:499.0 96:239.0 97:2078.0 98:737.0 99:4070.0 100:2326.0 101:4073.0 102:1037.0 103:34450.0 104:3406.0 105:1568.0 106:62.0 107:214.0 109:142.0 110:455.0 111:1465.0 112:454.0 113:1897.0 114:483.0 115:8354.0 116:2447.0 117:6988.0 118:924.0 119:1155.0 120:232.0 121:117.0 122:147.0 123:259.0 124:207.0 125:458.0 126:538.0 127:917.0 128:347.0 129:8734.0 130:1540.0 131:5420.0 132:1425.0 133:6822.0 134:1511.0 135:1021.0 136:292.0 137:132.0 138:600.0 139:302.0 140:531.0 141:1713.0 142:1027.0 143:3986.0 144:981.0 145:1559.0 146:2839.0 147:27792.0 148:4607.0 149:3282.0 150:543.0 151:415.0 152:307.0 153:1353.0 154:308.0 155:706.0 156:2088.0 157:3224.0 158:2370.0 159:678.0 160:408.0 161:224.0 162:222.0 163:409.0 164:248.0 165:886.0 166:3125.0 167:575.0 168:444.0 169:7379.0 170:1166.0 171:3233.0 172:586.0 173:871.0 174:546.0 175:362.0 176:163.0 177:359.0 178:193.0 179:571.0 180:716.0 181:329.0 182:440.0 183:244.0 184:236.0 185:98.0 186:101.0 187:305.0 188:221.0 189:1982.0 190:1372.0 191:1608.0 192:622.0 193:690.0 194:431.0 195:354.0 196:284.0 197:211.0 198:374.0 199:110.0 201:253.0 202:87.0 203:387.0 204:1826.0 205:986.0 206:945.0 207:1068.0 208:1030.0 209:430.0 210:407.0 211:136.0 212:78.0 213:59.0 214:21.0 215:525.0 216:169.0 217:10591.0 218:2542.0 219:1259.0 220:489.0 221:723.0 222:590.0 223:337.0 224:301.0 225:64.0 226:49.0 227:37.0 229:697.0 230:11215.0 231:3428.0 232:1503.0 233:315.0 234:380.0 235:110.0 236:239.0 237:303.0 238:841.0 239:312.0 240:159.0 241:64.0 242:24.0 243:8321.0 244:2037.0 245:25735.0 246:5652.0 247:2341.0 248:587.0 249:142.0 250:260.0 251:664.0 252:232.0 253:273.0 254:70.0 255:8.0 257:418.0 258:440.0 259:3621.0 260:888.0 261:351.0 262:262.0 263:172.0 264:3343.0 265:841.0 266:504.0 267:197.0 268:55.0 271:152.0 272:26.0 273:28.0 274:59.0 275:26.0 276:134.0 277:167.0 278:965.0 279:784.0 280:16955.0 281:4530.0 282:1983.0 283:512.0 284:24.0 285:11.0 286:24.0 287:5.0 288:79.0 290:77.0 291:115.0 292:272.0 293:296.0 294:2118.0 295:4048.0 296:5363.0 297:1547.0 298:410.0 299:331.0 300:40.0 301:59.0 302:58.0 304:91.0 305:103.0 306:271.0 307:61.0 308:924.0 309:397.0 310:93.0 311:34.0 313:66.0 314:43.0 316:60.0 317:37.0 318:106.0 319:241.0 320:467.0 321:212.0 322:254.0 323:388.0 324:26146.0 325:7164.0 326:2744.0 327:594.0 328:158.0 329:17.0 330:26.0 331:85.0 332:68.0 333:126.0 334:50.0 335:46.0 336:207.0 337:85.0 338:114.0 339:26.0 340:20.0 341:119.0 342:70.0 344:24.0 345:32.0 346:14.0 347:28.0 348:694.0 349:228.0 350:187.0 351:97.0 352:1658.0 353:655.0 354:394.0 355:227.0 356:19.0 357:23.0 358:32.0 359:13.0 360:60.0 361:766.0 362:290.0 363:78.0 364:55.0 365:10.0 366:370.0 367:580.0 368:5554.0 369:2081.0 370:949.0 371:149.0 372:46.0 374:17.0 375:25.0 376:16.0 378:54.0 379:7.0 380:59.0 381:9.0 382:36.0 383:90.0 384:12.0 385:11.0 391:56.0 392:63.0 393:68.0 394:1375.0 395:505.0 396:369.0 397:77.0 401:83.0 404:26.0 406:34.0 407:8.0 408:140.0 409:289.0 410:2972.0 411:1154.0 412:488.0 413:73.0 414:8.0 415:113.0 422:502.0 423:234.0 424:151.0 425:540.0 426:224.0 427:53.0 429:17.0 431:28.0 434:38.0 435:16.0 436:22.0 437:15.0 438:19.0 440:5.0 446:31.0 448:84.0 450:33.0 451:15.0 455:10.0 463:43.0 464:86.0 465:64.0 468:21.0 469:2.0 475:55.0 476:12.0 480:21.0 482:144.0 483:82.0 484:38.0 485:6.0 488:23.0 490:28.0 495:9.0 496:10.0 497:6.0
guanine	744307	352	764	C00242	UYTPUPDQBNUYGX-UHFFFAOYSA-N	85:485.0 86:288.0 87:42.0 89:317.0 95:86.0 98:175.0 99:1474.0 100:782.0 101:980.0 102:75.0 103:1581.0 104:106.0 105:14.0 110:49.0 111:272.0 112:15.0 113:289.0 114:183.0 115:231.0 116:930.0 117:753.0 118:116.0 119:40.0 122:16.0 124:27.0 125:94.0 126:14.0 127:102.0 128:117.0 129:1922.0 130:538.0 131:1046.0 132:378.0 133:1248.0 135:247.0 137:42.0 138:19.0 139:86.0 140:23.0 141:220.0 142:118.0 143:248.0 144:113.0 147:4446.0 148:756.0 149:176.0 150:97.0 151:97.0 152:90.0 153:92.0 154:46.0 155:352.0 157:444.0 158:525.0 159:73.0 160:58.0 163:35.0 165:70.0 166:233.0 167:87.0 168:135.0 169:322.0 170:81.0 171:822.0 172:106.0 173:198.0 175:11.0 177:30.0 178:8.0 180:330.0 181:146.0 182:37.0 183:59.0 186:24.0 187:16.0 188:10.0 189:171.0 190:207.0 191:269.0 192:54.0 193:89.0 194:20.0 195:13.0 196:7.0 197:139.0 198:137.0 201:15.0 202:23.0 203:165.0 204:369.0 205:188.0 206:107.0 208:55.0 209:51.0 211:438.0 212:62.0 213:6.0 214:24.0 217:1578.0 218:415.0 219:230.0 221:68.0 223:36.0 225:108.0 226:21.0 227:58.0 229:9.0 230:74.0 233:2.0 237:118.0 238:518.0 239:83.0 240:86.0 243:96.0 244:45.0 245:29.0 246:75.0 247:59.0 248:6.0 251:34.0 253:46.0 261:1.0 262:224.0 263:42.0 264:699.0 265:158.0 266:18.0 267:52.0 269:69.0 277:24.0 278:199.0 279:133.0 280:357.0 281:124.0 282:58.0 283:52.0 284:164.0 285:29.0 293:127.0 294:147.0 295:61.0 299:1311.0 300:316.0 301:137.0 305:39.0 307:10.0 309:40.0 314:153.0 315:528.0 316:182.0 317:116.0 320:26.0 322:33.0 323:28.0 326:4.0 336:140.0 338:6.0 339:13.0 347:19.0 350:70.0 351:141.0 352:5273.0 353:1927.0 354:731.0 355:133.0 356:73.0 357:402.0 358:114.0 359:13.0 360:9.0 364:14.0 366:85.0 367:1133.0 368:481.0 369:181.0 370:150.0 371:31.0 387:420.0 388:153.0 389:92.0 390:24.0 404:6.0 419:2.0 423:10.0 448:9.0 450:43.0 468:1.0 470:5.0 472:8.0 473:14.0 482:14.0 493:2.0
glycyl-proline	691662	174	3013625		KZNQNBZMBZJQJO-YFKPBYRVSA-N	86:110410.0 87:18469.0 88:5410.0 89:305.0 90:1180.0 92:179.0 94:904.0 96:3134.0 97:1552.0 98:8378.0 99:3530.0 100:58649.0 101:13921.0 102:20729.0 103:27199.0 104:2954.0 105:2138.0 106:253.0 108:417.0 109:4375.0 110:4363.0 111:2428.0 112:4354.0 113:786.0 114:12608.0 115:9291.0 117:36584.0 118:4942.0 119:5447.0 120:1680.0 121:108.0 123:274.0 124:1428.0 125:1183.0 126:3900.0 127:636.0 128:7596.0 129:9777.0 130:22767.0 131:11740.0 132:7110.0 133:16122.0 134:2728.0 135:2110.0 136:722.0 137:1195.0 138:1535.0 139:627.0 140:2292.0 142:11330.0 144:18223.0 145:7907.0 146:5458.0 147:21775.0 148:5208.0 149:1407.0 150:1161.0 151:852.0 152:129.0 153:1290.0 154:4698.0 156:7696.0 157:8875.0 158:151011.0 159:52350.0 160:19992.0 161:5426.0 162:1269.0 163:431.0 164:145.0 165:1017.0 166:792.0 167:971.0 168:2224.0 169:31.0 170:5887.0 171:2984.0 172:11473.0 173:2768.0 174:323459.0 175:80131.0 176:30849.0 177:7355.0 178:873.0 180:607.0 181:3060.0 182:2041.0 183:13068.0 184:9812.0 185:4226.0 186:3047.0 187:4036.0 188:5417.0 189:379.0 190:580.0 192:328.0 193:1103.0 194:1534.0 195:1337.0 196:875.0 197:1324.0 198:1181.0 199:682.0 200:4564.0 201:4987.0 202:5561.0 203:2946.0 208:123.0 209:3712.0 210:835.0 211:1146.0 212:618.0 213:546.0 214:998.0 215:884.0 216:1188.0 222:723.0 223:256.0 224:574.0 225:1188.0 226:9281.0 227:6527.0 228:2698.0 229:1154.0 230:254.0 235:48.0 236:270.0 237:731.0 238:480.0 239:1722.0 240:1019.0 241:954.0 242:520.0 246:297.0 247:3727.0 251:253.0 252:614.0 253:3352.0 254:1584.0 255:6412.0 256:3923.0 257:2770.0 258:2264.0 259:627.0 260:935.0 261:257.0 262:1364.0 264:424.0 265:627.0 266:821.0 267:1447.0 268:1472.0 269:2038.0 270:1259.0 271:783.0 272:3247.0 273:848.0 274:1055.0 275:360.0 276:910.0 277:478.0 280:614.0 281:11030.0 282:7419.0 283:5147.0 284:2212.0 285:4254.0 286:2691.0 287:1306.0 288:678.0 289:535.0 290:396.0 292:6282.0 293:1549.0 294:1994.0 295:532.0 296:2312.0 297:13447.0 298:7162.0 299:2692.0 300:929.0 301:1343.0 302:580.0 303:555.0 304:363.0 308:3909.0 309:2461.0 310:2592.0 311:3198.0 312:1681.0 313:297.0 314:289.0 315:324.0 316:586.0 317:124.0 323:471.0 324:920.0 325:778.0 326:699.0 327:56.0 328:63.0 330:264.0 331:587.0 333:90.0 334:53.0 335:162.0 338:221.0 341:153.0 342:262.0 343:604.0 344:348.0 347:60.0 348:410.0 349:232.0 350:109.0 356:146.0 357:944.0 358:350.0 366:326.0 371:347.0 372:2054.0 373:50905.0 374:22392.0 375:10682.0 376:2921.0 377:706.0 378:144.0 379:50.0 380:20.0 381:286.0 382:1184.0 383:737.0 384:337.0 385:46.0 388:24.0 391:1252.0 392:1112.0 393:549.0 394:101.0 395:168.0 396:22.0 397:46.0 398:968.0 399:1031.0 400:3045.0 401:2105.0 402:1044.0 403:275.0 404:434.0 405:503.0 406:231.0 407:56.0 408:6.0 412:154.0 413:2480.0 414:2209.0 415:577.0 416:167.0 417:133.0 418:62.0 421:926.0 422:295.0 423:139.0 427:3.0 433:771.0 434:482.0 435:182.0 436:67.0 437:27.0 447:8.0 448:31.0 460:1.0 470:11.0 472:7.0 474:9.0 483:7.0 485:15.0 488:8.0 499:2.0
glycyl tyrosine	922071	174	92829		XBGGUPMXALFZOT-VIFPVBQESA-N	86:1091.0 95:27.0 100:203.0 114:27.0 118:36.0 130:89.0 146:117.0 158:36.0 160:9.0 161:13.0 164:41.0 172:46.0 173:8.0 174:4074.0 175:790.0 176:566.0 177:154.0 178:80.0 179:390.0 180:59.0 187:56.0 201:14.0 213:11.0 214:2.0 215:4.0 220:8.0 229:36.0 232:2.0 233:8.0 234:5.0 250:22.0 256:4.0 262:13.0 274:1.0 275:6.0 284:3.0 291:12.0 293:47.0 294:16.0 307:5.0 308:299.0 309:83.0 310:55.0 311:34.0 312:4.0 320:1.0 327:11.0 333:17.0 343:17.0 344:5.0 346:5.0 347:6.0 351:7.0 354:14.0 359:13.0 366:9.0 367:8.0 379:2.0 381:4.0 387:13.0 393:14.0 398:9.0 399:21.0 403:10.0 410:29.0 411:18.0 412:3.0 413:15.0 414:15.0 417:5.0 418:50.0 419:16.0 422:6.0 426:5.0 427:2.0 428:20.0 432:2.0 433:26.0 434:20.0 436:35.0 437:20.0 442:1.0 446:13.0 449:2.0 450:7.0 451:10.0 452:14.0 453:2.0 460:13.0 462:16.0 463:7.0 464:11.0 465:15.0 470:12.0 473:9.0 475:1.0 476:8.0 479:13.0 480:19.0 481:5.0 482:8.0 485:10.0 488:7.0 489:2.0 490:3.0 492:16.0 493:11.0 496:1.0 500:6.0
glycolic acid	227215	177	757	C00160	AEMRFAOFKBGASW-UHFFFAOYSA-N	87:1425.0 92:213.0 93:59.0 94:53.0 100:1068.0 101:928.0 102:746.0 103:3767.0 104:374.0 105:894.0 106:225.0 109:62.0 115:803.0 116:336.0 119:879.0 120:116.0 121:21.0 133:7528.0 137:4.0 152:79.0 153:20.0 154:42.0 156:71.0 157:41.0 158:44.0 160:65.0 161:3953.0 162:856.0 163:458.0 164:50.0 165:50.0 166:7.0 168:24.0 173:188.0 175:46.0 176:27.0 177:10553.0 178:1655.0 179:815.0 180:109.0 182:15.0 184:772.0 190:298.0 192:24.0 197:14.0 200:38.0 205:6560.0 206:997.0 207:558.0 225:21.0 311:2.0 316:2.0 399:24.0 413:7.0 422:7.0 424:6.0 438:6.0 455:16.0 459:3.0 474:29.0 486:4.0 488:25.0
glycine	371151	248	750	C00037	DHMQDGOQFOQNFH-UHFFFAOYSA-N	85:75814.0 86:2816735.0 87:302395.0 88:116833.0 89:7602.0 95:9355.0 99:34999.0 100:1533047.0 101:311365.0 102:113852.0 103:73736.0 104:8779.0 105:23336.0 107:1940.0 109:812.0 112:6222.0 113:61026.0 114:46397.0 115:74595.0 116:105932.0 117:303656.0 118:57931.0 119:112683.0 120:15019.0 121:4388.0 123:1246.0 128:7332.0 130:296201.0 131:331580.0 132:89307.0 133:1173641.0 134:175507.0 135:87437.0 139:2334.0 144:111743.0 145:23417.0 146:24167.0 147:2528005.0 148:312529.0 149:148596.0 150:14833.0 151:2179.0 153:10020.0 157:625.0 158:132857.0 159:37168.0 160:70289.0 161:18549.0 162:5237.0 169:1150.0 172:33334.0 173:9652.0 174:4789905.0 175:1075528.0 176:567420.0 177:129035.0 178:22157.0 179:2936.0 184:3282.0 185:2368.0 187:8206.0 188:96242.0 189:27289.0 190:22715.0 191:5407.0 192:2809.0 197:616.0 198:1250.0 199:928.0 200:1774.0 201:1354.0 202:50165.0 203:9318.0 204:44385.0 205:12486.0 206:6921.0 207:2127.0 208:738.0 210:616.0 214:965.0 215:965.0 218:6849.0 221:977.0 222:1129.0 223:455.0 224:68.0 226:478.0 227:223.0 230:706.0 232:2312.0 233:547.0 234:738.0 236:265.0 238:33.0 246:75546.0 248:1046052.0 249:346610.0 250:175582.0 251:38471.0 252:9134.0 253:1000.0 258:667.0 259:1014.0 260:2085.0 261:1920.0 262:6087.0 263:2659.0 264:1978.0 265:1554.0 266:1319.0 267:1097.0 268:1334.0 269:1129.0 270:898.0 271:312.0 272:202.0 273:286.0 274:347.0 275:2291.0 276:383869.0 277:110067.0 278:58439.0 279:11415.0 280:2618.0 281:340.0 288:122.0 290:311.0 291:2490.0 292:887.0 293:385.0 294:116.0 320:105.0 321:24.0 322:57.0 323:35.0 324:32.0 326:141.0 327:244.0 328:27.0 329:53.0 330:57.0 331:119.0 332:75.0 333:104.0 334:73.0 335:134.0 336:43.0 337:49.0 338:50.0 339:119.0 340:132.0 342:103.0 343:130.0 344:67.0 345:102.0 346:108.0 347:141.0 348:154.0 349:160.0 350:163.0 351:154.0 352:153.0 353:141.0 354:158.0 355:135.0 356:143.0 358:57.0 359:46.0 360:34.0 361:118.0 362:149.0 363:169.0 364:199.0 365:166.0 366:149.0 367:150.0 368:165.0 369:146.0 370:71.0 371:76.0 372:99.0 374:25.0 375:42.0 376:149.0 377:130.0 378:162.0 379:158.0 380:158.0 381:141.0 382:135.0 383:130.0 384:161.0 385:155.0 386:165.0 387:142.0 388:125.0 389:158.0 390:132.0 391:160.0 392:138.0 393:154.0 394:170.0 395:165.0 396:168.0 397:138.0 398:161.0 399:164.0 400:145.0 401:139.0 402:119.0 403:116.0 404:187.0 405:172.0 406:167.0 407:161.0 408:144.0 409:165.0 410:112.0 411:170.0 412:157.0 413:159.0 414:157.0 415:145.0 416:134.0 417:157.0 418:160.0 419:162.0 420:164.0 421:161.0 422:162.0 423:144.0 424:173.0 425:171.0 426:174.0 427:178.0 428:121.0 429:101.0 430:129.0 431:128.0 432:165.0 433:129.0 434:163.0 435:166.0 436:166.0 437:155.0 438:197.0 439:175.0 440:161.0 441:157.0 442:167.0 443:165.0 444:164.0 445:160.0 446:156.0 447:35.0 448:150.0 449:152.0 450:94.0 451:160.0 452:161.0 453:155.0 454:177.0 455:120.0 456:162.0 457:165.0 458:177.0 459:158.0 460:168.0 461:154.0 462:159.0 463:161.0 464:159.0 465:157.0 466:150.0 467:150.0 468:170.0 469:163.0 470:156.0 471:153.0 472:97.0 473:158.0 474:152.0 475:150.0 476:164.0 477:81.0 478:161.0 479:72.0 480:164.0 481:167.0 482:167.0 483:172.0 484:141.0 485:145.0 486:167.0 487:151.0 488:160.0 489:177.0 490:157.0 491:153.0 492:137.0 493:167.0 494:115.0 495:162.0 496:149.0 497:158.0 498:117.0 499:157.0 500:163.0
glycerol-alpha-phosphate	590747	357	754	C03189	AWUCVROLDVIAJX-UHFFFAOYSA-N	85:750.0 87:846.0 88:468.0 89:1193.0 90:82.0 91:168.0 92:114.0 93:127.0 94:26.0 95:116.0 97:212.0 98:232.0 99:483.0 101:13348.0 102:1461.0 103:9463.0 104:991.0 105:689.0 106:35.0 107:239.0 108:36.0 109:51.0 111:385.0 113:2220.0 114:284.0 115:2195.0 116:2414.0 117:2066.0 118:407.0 119:755.0 120:59.0 121:349.0 122:90.0 123:101.0 125:30.0 127:73.0 129:6764.0 130:1365.0 131:6671.0 132:512.0 133:8224.0 134:1367.0 135:2622.0 136:210.0 137:734.0 138:89.0 139:7.0 141:48.0 143:79.0 145:207.0 147:13466.0 148:1827.0 149:1914.0 150:411.0 151:828.0 152:115.0 153:225.0 154:44.0 155:238.0 156:30.0 157:42.0 158:46.0 159:125.0 160:8.0 161:19.0 162:61.0 163:637.0 164:103.0 165:326.0 166:39.0 167:230.0 168:40.0 169:94.0 170:4.0 171:62.0 175:211.0 176:90.0 177:289.0 178:57.0 179:257.0 180:82.0 181:999.0 182:194.0 183:566.0 184:207.0 189:460.0 190:52.0 191:1442.0 192:315.0 193:1121.0 194:231.0 195:1137.0 196:145.0 197:518.0 199:126.0 201:3.0 202:123.0 203:1065.0 204:682.0 205:689.0 206:138.0 207:3057.0 208:603.0 209:466.0 210:145.0 211:6976.0 212:1053.0 213:701.0 216:20.0 217:432.0 218:1720.0 219:752.0 220:1206.0 221:317.0 222:39.0 224:46.0 225:1468.0 226:607.0 227:1441.0 228:299.0 229:116.0 230:11.0 231:42.0 236:43.0 237:70.0 239:44.0 240:27.0 241:1405.0 242:394.0 243:989.0 244:164.0 245:21.0 246:2.0 248:6.0 249:4.0 250:7.0 251:23.0 252:13.0 253:316.0 254:97.0 255:193.0 256:1782.0 257:228.0 258:143.0 260:22.0 263:17.0 269:309.0 270:47.0 271:11.0 272:490.0 273:59.0 274:22.0 275:22.0 276:4.0 279:1.0 280:12.0 283:423.0 284:131.0 285:1338.0 286:322.0 287:111.0 288:8.0 289:13.0 290:46.0 291:45.0 292:27.0 293:35.0 296:3.0 297:1.0 298:420.0 299:15339.0 300:4161.0 301:2204.0 302:411.0 303:61.0 304:32.0 306:6.0 307:52.0 308:24.0 311:16.0 312:16.0 313:189.0 314:697.0 315:3487.0 316:968.0 317:491.0 318:65.0 319:67.0 327:135.0 328:686.0 329:242.0 330:93.0 331:47.0 332:17.0 337:1.0 338:101.0 341:1109.0 342:424.0 343:246.0 344:53.0 345:24.0 346:36.0 347:11.0 349:43.0 350:21.0 352:26.0 353:9.0 354:1.0 355:12.0 356:210.0 357:9048.0 358:2684.0 359:1369.0 360:281.0 361:84.0 362:307.0 363:42.0 364:51.0 366:36.0 369:22.0 370:1340.0 371:371.0 372:242.0 373:738.0 374:219.0 375:92.0 376:38.0 377:16.0 378:31.0 379:3.0 386:27.0 387:892.0 388:329.0 389:449.0 390:134.0 391:73.0 392:6.0 400:2.0 401:18.0 408:52.0 410:36.0 415:60.0 417:8.0 419:13.0 422:7.0 424:2.0 426:25.0 431:40.0 444:24.0 445:1230.0 446:455.0 447:210.0 448:62.0 449:17.0 450:2.0 456:3.0 467:4.0 484:27.0 487:37.0 490:1.0 495:14.0 499:5.0
glycerol-3-galactoside	800205	204	16048618	C05401	NHJUPBDCSOGIKX-NTXXKDEISA-N	85:119.0 86:50.0 88:92.0 89:704.0 90:63.0 97:170.0 99:209.0 101:1588.0 102:180.0 103:7466.0 104:638.0 105:274.0 113:140.0 114:16.0 115:228.0 116:505.0 117:2068.0 118:19.0 119:111.0 129:3086.0 130:248.0 131:1536.0 132:221.0 133:1744.0 135:112.0 136:31.0 141:23.0 143:419.0 144:45.0 147:6254.0 148:466.0 149:464.0 150:25.0 158:13.0 159:168.0 169:405.0 172:18.0 175:156.0 189:502.0 190:237.0 191:1005.0 192:114.0 193:51.0 199:32.0 203:276.0 204:12834.0 205:2295.0 206:1051.0 207:226.0 210:26.0 211:18.0 215:29.0 217:2304.0 218:608.0 219:433.0 220:66.0 222:44.0 231:179.0 232:11.0 234:25.0 241:33.0 242:53.0 243:183.0 257:79.0 265:43.0 271:64.0 277:37.0 294:50.0 305:137.0 306:14.0 308:57.0 309:18.0 313:22.0 317:15.0 322:58.0 325:7.0 332:41.0 333:71.0 335:52.0 337:433.0 338:151.0 339:62.0 345:9.0 346:14.0 347:23.0 351:56.0 353:42.0 360:38.0 361:212.0 362:89.0 363:59.0 364:10.0 365:9.0 378:42.0 420:28.0 443:12.0 479:10.0 481:38.0 484:22.0 494:24.0
glycerol	344466	205	753	C00116	PEDCQBHIVMGVHV-UHFFFAOYSA-N	85:1069.0 86:1979.0 87:2157.0 88:1086.0 89:5466.0 90:494.0 91:283.0 94:134.0 97:170.0 99:483.0 100:547.0 101:7688.0 102:1229.0 103:30772.0 104:2994.0 105:1697.0 106:143.0 108:135.0 109:140.0 111:130.0 112:89.0 113:993.0 114:232.0 115:2539.0 116:2329.0 117:35562.0 118:3659.0 119:3831.0 120:444.0 121:441.0 122:107.0 123:185.0 124:113.0 128:225.0 129:5116.0 130:612.0 131:6207.0 132:1094.0 133:25238.0 134:3729.0 135:2380.0 136:427.0 139:148.0 143:244.0 146:99.0 147:56187.0 148:9192.0 149:6633.0 150:722.0 152:125.0 153:108.0 154:82.0 155:38.0 157:61.0 159:389.0 161:182.0 162:155.0 163:742.0 164:142.0 167:218.0 169:149.0 170:124.0 172:83.0 173:244.0 174:3454.0 175:3869.0 176:705.0 177:2097.0 178:209.0 179:212.0 180:52.0 182:221.0 185:175.0 186:146.0 187:33.0 188:143.0 189:384.0 190:167.0 191:2078.0 192:449.0 196:57.0 198:79.0 199:86.0 200:53.0 203:1850.0 204:2494.0 205:18669.0 206:3433.0 207:1121.0 209:158.0 215:40.0 217:803.0 218:5122.0 219:1032.0 220:397.0 221:185.0 232:51.0 234:25.0 237:49.0 246:9.0 247:26.0 252:59.0 257:68.0 260:59.0 263:56.0 268:27.0 282:48.0 293:320.0 294:88.0 297:40.0 298:193.0 302:296.0 306:55.0 307:52.0 308:45.0 317:86.0 319:41.0 320:37.0 322:37.0 323:32.0 324:32.0 329:28.0 330:8.0 331:23.0 332:27.0 334:31.0 335:25.0 336:33.0 343:23.0 344:15.0 348:42.0 355:27.0 357:46.0 363:26.0 365:29.0 368:41.0 370:42.0 376:9.0 377:33.0 378:28.0 379:19.0 380:43.0 381:23.0 382:27.0 384:25.0 385:41.0 387:14.0 388:32.0 390:20.0 393:42.0 395:30.0 396:32.0 397:33.0 398:12.0 399:32.0 402:25.0 410:13.0 424:25.0 429:12.0 431:45.0 440:18.0 442:24.0 444:23.0 446:7.0 447:27.0 449:16.0 451:13.0 454:23.0 469:24.0 470:8.0 471:27.0 472:27.0 473:15.0 474:23.0 480:12.0 483:20.0 485:21.0 490:35.0 491:25.0 492:31.0 494:33.0 496:34.0 497:11.0 499:40.0 500:25.0
glyceric acid	377495	189	439194	C00258	RBNPOMFGQQGHHO-UWTATZPHSA-N	87:199.0 89:698.0 90:111.0 93:56.0 98:33.0 99:176.0 100:63.0 101:1315.0 102:3672.0 103:4054.0 104:371.0 105:293.0 106:106.0 107:60.0 108:48.0 113:36.0 114:94.0 115:261.0 116:366.0 117:2480.0 119:409.0 122:34.0 130:941.0 131:1036.0 133:4658.0 135:416.0 142:23.0 147:8908.0 148:1388.0 149:813.0 157:22.0 158:22.0 159:33.0 161:42.0 162:30.0 163:86.0 166:42.0 175:382.0 176:31.0 177:220.0 189:3993.0 190:816.0 191:384.0 200:21.0 204:145.0 205:651.0 206:186.0 207:46.0 208:59.0 211:24.0 217:219.0 218:46.0 219:121.0 220:23.0 221:61.0 222:50.0 237:34.0 243:25.0 245:26.0 261:32.0 264:27.0 270:30.0 273:47.0 284:30.0 285:37.0 292:1142.0 293:273.0 294:107.0 305:33.0 307:198.0 308:34.0 310:45.0 312:36.0 313:47.0 315:36.0 316:51.0 317:52.0 322:29.0 323:52.0 324:63.0 325:50.0 329:36.0 332:14.0 344:46.0 345:20.0 359:28.0 363:19.0 364:40.0 373:28.0 404:21.0 418:24.0 428:15.0 439:37.0 443:47.0 447:30.0 448:29.0 456:41.0 460:25.0 463:14.0 466:8.0 472:46.0 477:16.0 478:39.0 480:38.0 482:35.0
glutaric acid	421596	261	743	C00489	JFCQEDHGNNZCLN-UHFFFAOYSA-N	85:4857.0 86:408.0 87:632.0 88:1429.0 89:752.0 92:72.0 93:162.0 94:11.0 95:581.0 97:15164.0 98:1176.0 99:2227.0 101:4169.0 102:981.0 103:27.0 106:67.0 107:367.0 110:432.0 111:140.0 113:709.0 114:83.0 115:2230.0 116:9480.0 117:5385.0 118:622.0 119:88.0 123:1269.0 124:368.0 126:294.0 127:328.0 128:231.0 129:14698.0 130:6115.0 131:3690.0 132:878.0 133:5237.0 138:106.0 140:284.0 141:16.0 142:59.0 143:866.0 144:129.0 145:1316.0 146:54.0 147:101389.0 148:14297.0 149:12632.0 150:1652.0 151:498.0 152:14.0 155:1021.0 156:2761.0 157:300.0 158:17490.0 159:4197.0 160:949.0 161:18.0 162:630.0 168:140.0 170:81.0 171:624.0 172:124.0 173:5.0 175:13.0 177:8.0 178:7.0 183:584.0 184:122.0 186:5221.0 187:2061.0 188:206.0 189:1542.0 190:295.0 198:5.0 200:21.0 201:182.0 202:6.0 203:4529.0 204:4154.0 205:639.0 206:19.0 215:2.0 216:20.0 217:42.0 219:83.0 220:32.0 221:46.0 222:6.0 225:8.0 230:508.0 231:26.0 233:4724.0 234:1063.0 235:404.0 236:28.0 239:2.0 241:61.0 243:57.0 244:158.0 245:309.0 254:3.0 258:1710.0 259:250.0 260:105.0 261:11317.0 262:2578.0 263:1015.0 264:116.0 273:337.0 276:16.0 277:5.0 291:5.0 292:46.0 293:15.0 294:1.0 323:2.0 342:19.0 386:1.0
glutamine	600000	156	5961	C00064	ZDXPYRJPNDTMRX-VKHMYHEASA-N	86:1008.0 87:256.0 88:222.0 90:245.0 94:189.0 96:280.0 97:328.0 98:717.0 100:3469.0 101:366.0 102:313.0 104:214.0 107:149.0 112:1011.0 113:678.0 114:1746.0 116:2134.0 118:20.0 119:321.0 121:86.0 126:499.0 128:4093.0 131:1699.0 132:1288.0 133:2351.0 139:1107.0 140:1327.0 141:56.0 142:377.0 144:424.0 145:1566.0 147:10332.0 148:1224.0 149:833.0 150:22.0 155:12949.0 156:35859.0 157:2758.0 158:1324.0 167:43.0 172:401.0 173:435.0 174:89.0 175:16.0 181:39.0 203:1829.0 211:142.0 213:151.0 216:276.0 218:961.0 227:378.0 228:103.0 229:1088.0 230:761.0 231:289.0 232:448.0 237:47.0 240:101.0 241:69.0 244:228.0 245:3073.0 246:703.0 247:353.0 248:125.0 257:309.0 258:218.0 269:73.0 272:157.0 273:200.0 290:58.0 301:72.0 303:52.0 320:47.0 327:54.0 347:500.0 348:51.0 349:50.0 363:116.0 405:54.0 459:62.0 468:43.0 476:35.0 500:39.0
glutamic acid	529100	246	33032	C00025	WHUUTDBJXJRKMK-VKHMYHEASA-N	85:1143.0 86:983.0 87:725.0 88:453.0 89:313.0 90:36.0 91:51.0 95:189.0 96:269.0 97:224.0 98:467.0 99:626.0 100:5243.0 101:1252.0 102:493.0 103:1043.0 104:79.0 105:259.0 108:335.0 109:58.0 110:448.0 111:44.0 112:737.0 113:669.0 114:1398.0 115:911.0 116:669.0 117:712.0 118:217.0 119:303.0 120:26.0 122:179.0 123:41.0 125:90.0 126:202.0 127:190.0 128:17149.0 129:3445.0 130:1476.0 131:1330.0 132:969.0 133:3394.0 134:466.0 135:117.0 139:66.0 140:2017.0 141:344.0 142:289.0 143:479.0 144:208.0 145:181.0 146:73.0 147:12395.0 148:1869.0 149:2656.0 150:257.0 151:102.0 152:182.0 153:58.0 154:124.0 155:158.0 156:9249.0 157:1356.0 158:1273.0 159:344.0 160:91.0 161:30.0 163:60.0 164:48.0 165:46.0 168:93.0 170:90.0 172:163.0 173:126.0 174:375.0 175:16.0 176:12.0 177:67.0 179:59.0 180:166.0 184:7.0 185:48.0 186:82.0 188:139.0 189:92.0 190:42.0 191:50.0 192:24.0 195:102.0 196:48.0 197:42.0 199:41.0 200:39.0 202:206.0 203:133.0 204:691.0 205:186.0 206:69.0 214:316.0 216:158.0 218:917.0 219:152.0 220:106.0 221:127.0 228:111.0 229:56.0 230:3305.0 231:516.0 232:210.0 234:35.0 241:24.0 242:12.0 245:258.0 246:17742.0 247:3507.0 248:1253.0 249:165.0 254:76.0 258:309.0 259:1.0 274:179.0 276:36.0 279:16.0 285:15.0 289:9.0 294:13.0 299:51.0 302:15.0 304:18.0 307:61.0 320:6.0 321:42.0 324:8.0 332:17.0 348:537.0 349:201.0 350:27.0 363:189.0 365:57.0 380:18.0 392:22.0 402:24.0 403:14.0 405:16.0 447:18.0 468:17.0 489:19.0 491:13.0
glucose-6-phosphate	818275	387	5958	C00092	NBSCHQHZLSJFNQ-GASJEMHNSA-N	89:2051.0 90:203.0 91:178.0 94:11.0 95:62.0 98:94.0 99:125.0 100:221.0 101:1887.0 102:354.0 103:2375.0 104:220.0 105:395.0 107:50.0 109:82.0 111:94.0 112:58.0 113:214.0 115:231.0 116:632.0 117:455.0 119:268.0 121:26.0 122:30.0 125:55.0 128:126.0 129:3069.0 130:602.0 131:1273.0 132:58.0 133:2409.0 134:158.0 135:122.0 137:37.0 140:51.0 141:115.0 142:97.0 143:74.0 144:29.0 145:148.0 146:37.0 147:4873.0 148:464.0 149:599.0 151:95.0 153:23.0 157:1012.0 158:176.0 159:130.0 160:1147.0 161:363.0 162:72.0 163:117.0 169:136.0 170:48.0 173:13.0 177:79.0 182:11.0 183:103.0 185:59.0 186:54.0 188:66.0 189:160.0 191:384.0 192:46.0 193:105.0 194:53.0 195:138.0 197:10.0 201:29.0 203:38.0 204:359.0 205:33.0 206:54.0 207:360.0 211:970.0 212:178.0 213:65.0 217:979.0 218:154.0 219:118.0 225:301.0 226:58.0 227:126.0 229:132.0 230:110.0 231:15.0 235:44.0 240:19.0 243:85.0 246:34.0 247:340.0 253:43.0 254:35.0 255:22.0 257:12.0 268:42.0 269:80.0 270:62.0 271:12.0 275:14.0 277:13.0 283:111.0 284:40.0 285:101.0 286:52.0 289:28.0 291:46.0 292:16.0 298:100.0 299:2546.0 300:668.0 301:280.0 302:67.0 304:20.0 305:18.0 307:21.0 313:46.0 314:79.0 315:1212.0 316:256.0 317:94.0 318:35.0 328:44.0 330:11.0 331:35.0 336:19.0 340:18.0 341:103.0 343:35.0 354:13.0 356:12.0 357:807.0 358:199.0 359:128.0 364:12.0 372:15.0 373:38.0 374:41.0 375:9.0 386:143.0 387:2721.0 388:1051.0 389:536.0 390:109.0 391:63.0 392:30.0 403:19.0 431:13.0 434:12.0 461:16.0 470:30.0 471:77.0 472:58.0 473:66.0 474:37.0 475:16.0 483:14.0
glucose-1-phosphate	594647	217	65533	C00103	HXXFSFRBOHSIMQ-VFUOTHLCSA-N	85:385.0 86:98.0 87:248.0 88:286.0 89:468.0 90:224.0 92:20.0 95:218.0 99:284.0 101:1180.0 103:1916.0 104:47.0 107:220.0 109:96.0 110:193.0 111:260.0 112:20.0 113:386.0 114:41.0 115:209.0 116:863.0 117:2309.0 118:189.0 119:243.0 125:12.0 126:151.0 128:127.0 129:1571.0 130:306.0 131:508.0 132:123.0 133:2331.0 134:352.0 135:130.0 136:1.0 139:40.0 140:858.0 141:105.0 142:138.0 143:915.0 144:125.0 145:156.0 147:8229.0 148:1243.0 149:964.0 150:76.0 151:107.0 153:55.0 155:220.0 156:22.0 157:187.0 159:40.0 160:8.0 161:143.0 163:152.0 169:760.0 170:84.0 171:30.0 177:78.0 182:7.0 183:39.0 184:231.0 185:109.0 186:40.0 189:73.0 191:1095.0 192:147.0 193:12.0 194:17.0 197:36.0 203:360.0 204:41.0 205:58.0 207:14.0 215:105.0 216:33.0 217:21439.0 218:4677.0 219:1754.0 220:265.0 221:48.0 222:7.0 223:8.0 227:47.0 229:79.0 230:32.0 231:105.0 232:1782.0 233:379.0 234:124.0 235:16.0 239:11.0 243:228.0 244:42.0 245:147.0 246:14.0 247:15.0 255:62.0 257:552.0 258:57.0 270:6.0 271:28.0 274:7.0 284:7.0 291:2.0 305:458.0 306:42.0 307:23.0 317:60.0 318:39.0 319:14.0 331:42.0 332:40.0 347:9.0 362:1.0 391:1.0 414:7.0 447:3.0 450:226.0 451:156.0 452:22.0 453:5.0 484:1.0 494:11.0
glucose 2	659798	319	64689	C00221	WQZGKKKJIJFFOK-VFUOTHLCSA-N	85:955.0 86:739.0 87:1963.0 88:1249.0 89:23654.0 90:1741.0 91:1135.0 94:110.0 95:64.0 96:681.0 97:924.0 98:177.0 99:1302.0 100:4269.0 101:5985.0 102:2628.0 103:55876.0 104:5298.0 105:6003.0 106:471.0 107:134.0 108:44.0 109:106.0 110:151.0 111:715.0 112:295.0 113:1157.0 114:1065.0 115:1902.0 116:1693.0 117:24869.0 118:2407.0 119:3013.0 120:325.0 121:179.0 122:26.0 125:71.0 126:224.0 127:784.0 128:764.0 129:26818.0 130:4097.0 131:8107.0 132:1183.0 133:20675.0 134:2878.0 135:1403.0 136:88.0 137:88.0 138:128.0 139:78.0 140:168.0 141:461.0 142:600.0 143:3011.0 144:391.0 145:752.0 146:298.0 147:74365.0 148:11914.0 149:7215.0 150:643.0 151:308.0 152:144.0 153:106.0 154:234.0 155:230.0 156:167.0 157:15880.0 158:2265.0 159:1354.0 160:26476.0 161:4855.0 162:1167.0 163:1980.0 164:353.0 165:173.0 166:66.0 167:41.0 168:218.0 169:875.0 170:314.0 171:300.0 172:779.0 173:653.0 174:336.0 175:957.0 176:247.0 177:1348.0 178:344.0 179:133.0 180:209.0 181:33.0 182:242.0 183:163.0 184:97.0 185:254.0 186:673.0 187:389.0 188:291.0 189:6007.0 190:1558.0 191:2460.0 192:417.0 193:292.0 195:60.0 196:246.0 197:91.0 198:134.0 199:66.0 200:234.0 201:1318.0 202:313.0 203:888.0 204:5053.0 205:33730.0 206:6322.0 207:3539.0 208:472.0 209:199.0 210:200.0 213:53.0 214:817.0 215:292.0 216:400.0 217:15616.0 218:2944.0 219:1198.0 220:326.0 221:1077.0 222:246.0 223:158.0 224:41.0 226:71.0 227:64.0 228:170.0 229:3566.0 230:982.0 231:1293.0 232:448.0 233:1580.0 234:523.0 235:1031.0 236:130.0 237:100.0 238:55.0 239:51.0 240:176.0 241:34.0 242:333.0 243:368.0 244:344.0 245:388.0 246:375.0 247:193.0 248:65.0 249:99.0 250:67.0 251:20.0 254:44.0 255:84.0 256:91.0 257:62.0 258:63.0 259:196.0 260:89.0 261:79.0 262:148.0 263:54.0 264:75.0 265:142.0 266:27.0 267:73.0 268:390.0 269:229.0 270:150.0 271:74.0 272:56.0 273:568.0 274:363.0 275:124.0 276:89.0 277:829.0 278:385.0 279:183.0 280:104.0 281:55.0 282:35.0 283:33.0 285:77.0 288:42.0 289:54.0 290:40.0 291:1057.0 292:312.0 293:179.0 294:59.0 295:51.0 297:42.0 299:61.0 300:246.0 302:56.0 304:108.0 305:648.0 306:254.0 307:702.0 308:154.0 309:105.0 311:48.0 312:21.0 316:37.0 317:71.0 318:429.0 319:19404.0 320:5891.0 321:2652.0 322:624.0 323:182.0 324:34.0 325:32.0 327:46.0 328:35.0 331:96.0 332:37.0 333:95.0 337:160.0 338:50.0 339:22.0 341:25.0 342:53.0 343:73.0 344:108.0 345:74.0 347:146.0 349:60.0 351:49.0 358:30.0 365:62.0 366:39.0 372:18.0 376:127.0 378:55.0 384:34.0 388:28.0 391:19.0 392:28.0 406:24.0 411:63.0 413:45.0 419:18.0 420:29.0 426:32.0 427:27.0 429:20.0 437:52.0 439:41.0 442:51.0 446:32.0 447:58.0 448:29.0 449:37.0 450:19.0 453:25.0 459:30.0 461:36.0 462:37.0 467:17.0 475:36.0 487:19.0 496:50.0
gluconic acid	693148	333	6857417	C00800	RGHNJXZEOKUKBD-QTBDOELSSA-N	87:39.0 89:155.0 99:15.0 100:306.0 101:268.0 102:393.0 103:2729.0 104:264.0 105:196.0 109:2.0 111:2.0 113:144.0 116:8.0 117:1117.0 118:12.0 127:30.0 129:1186.0 130:285.0 131:546.0 132:183.0 133:997.0 134:13.0 137:1.0 139:7.0 140:38.0 141:4.0 142:28.0 143:746.0 144:263.0 145:25.0 147:6161.0 148:1144.0 149:642.0 150:39.0 151:46.0 153:74.0 154:66.0 155:3.0 157:599.0 159:89.0 160:27.0 161:88.0 164:14.0 166:16.0 168:50.0 169:102.0 170:4.0 171:328.0 172:130.0 175:132.0 177:22.0 178:40.0 182:6.0 185:1.0 188:12.0 189:815.0 190:148.0 191:208.0 193:71.0 197:104.0 198:5.0 199:1.0 201:22.0 203:114.0 204:678.0 205:1272.0 206:309.0 207:153.0 215:154.0 216:154.0 217:1887.0 218:850.0 219:423.0 220:71.0 221:320.0 222:33.0 223:25.0 229:303.0 230:25.0 231:111.0 232:35.0 233:19.0 237:35.0 239:19.0 241:5.0 243:104.0 245:193.0 246:73.0 247:73.0 248:14.0 249:29.0 255:37.0 257:64.0 258:26.0 259:98.0 260:22.0 261:78.0 263:68.0 265:70.0 266:34.0 267:19.0 268:3.0 269:65.0 270:10.0 272:22.0 273:46.0 274:12.0 276:11.0 277:318.0 278:173.0 279:93.0 280:26.0 281:20.0 283:7.0 284:49.0 288:4.0 289:16.0 290:3.0 291:100.0 292:1494.0 293:519.0 294:243.0 295:26.0 296:7.0 301:14.0 303:27.0 304:17.0 305:815.0 306:266.0 307:361.0 308:64.0 311:12.0 314:7.0 315:22.0 316:15.0 317:16.0 318:18.0 319:562.0 320:339.0 321:186.0 322:55.0 323:11.0 324:38.0 329:25.0 331:215.0 332:100.0 333:1763.0 334:520.0 335:265.0 336:75.0 337:8.0 340:12.0 343:10.0 344:4.0 345:101.0 346:36.0 347:50.0 348:10.0 351:12.0 359:285.0 360:69.0 361:70.0 364:15.0 365:10.0 366:1.0 369:2.0 370:9.0 372:17.0 379:34.0 380:3.0 381:48.0 388:24.0 389:10.0 391:5.0 392:24.0 393:48.0 394:44.0 395:9.0 397:7.0 401:30.0 405:52.0 406:7.0 408:48.0 410:4.0 412:2.0 413:5.0 414:6.0 417:5.0 419:12.0 422:34.0 423:221.0 424:45.0 425:30.0 427:8.0 432:11.0 433:162.0 434:47.0 435:128.0 436:34.0 437:42.0 438:27.0 440:3.0 443:2.0 444:20.0 445:24.0 446:8.0 449:1.0 451:28.0 452:10.0 453:10.0 454:10.0 455:49.0 464:13.0 476:2.0 478:10.0 479:4.0 480:10.0 482:20.0
galactinol	1002731	204	11727586	C01235	VCWMRQDBPZKXKG-ZNVDUFQESA-N	85:14.0 88:39.0 95:8.0 96:11.0 97:10.0 98:2.0 99:1.0 101:52.0 103:629.0 105:43.0 109:1.0 113:44.0 115:2.0 116:54.0 117:44.0 119:28.0 121:1.0 123:1.0 125:1.0 129:681.0 130:1.0 131:231.0 133:66.0 143:15.0 144:7.0 147:786.0 148:33.0 149:15.0 155:33.0 156:29.0 157:47.0 169:102.0 170:2.0 175:18.0 177:48.0 179:14.0 181:24.0 183:31.0 185:1.0 189:110.0 190:27.0 191:1094.0 192:336.0 193:152.0 199:3.0 203:73.0 204:3656.0 205:814.0 206:233.0 208:49.0 209:32.0 211:3.0 217:725.0 218:170.0 219:65.0 220:9.0 221:10.0 223:25.0 226:2.0 230:83.0 243:56.0 244:20.0 245:30.0 250:6.0 252:3.0 262:15.0 265:97.0 267:41.0 268:60.0 275:1.0 278:1.0 280:12.0 282:3.0 285:5.0 291:27.0 293:61.0 305:79.0 306:11.0 314:1.0 315:14.0 317:2.0 319:7.0 320:1.0 332:8.0 339:22.0 345:12.0 353:17.0 355:17.0 357:35.0 361:70.0 362:5.0 373:36.0 375:18.0 385:15.0 387:39.0 401:12.0 410:18.0 415:6.0 422:1.0 425:4.0 428:1.0 433:24.0 434:16.0 447:26.0 450:10.0 452:1.0 456:9.0 461:12.0 467:4.0 476:14.0 498:2.0
fumaric acid	390775	245	444972	C00122	VZCYOOQTPOCHFL-OWOJBTEDSA-N	85:548.0 86:69.0 87:80.0 91:65.0 95:3.0 98:3.0 99:1019.0 100:367.0 101:132.0 102:16.0 106:51.0 108:90.0 109:6.0 110:342.0 111:15.0 112:22.0 113:317.0 114:50.0 115:339.0 117:96.0 118:146.0 123:15.0 124:26.0 126:329.0 128:72.0 130:753.0 131:100.0 132:16.0 133:591.0 135:211.0 136:56.0 140:10.0 141:129.0 142:57.0 143:926.0 144:124.0 146:48.0 147:5175.0 148:610.0 149:671.0 151:31.0 152:3.0 153:7.0 154:1.0 155:246.0 156:1.0 157:196.0 158:5.0 166:39.0 169:24.0 170:40.0 171:105.0 182:26.0 183:22.0 184:10.0 185:26.0 188:30.0 199:95.0 204:3.0 217:157.0 218:17.0 219:26.0 221:1125.0 222:195.0 223:103.0 225:23.0 240:18.0 241:564.0 242:77.0 243:8.0 245:3376.0 246:613.0 247:294.0 248:47.0 249:50.0 251:31.0 255:163.0 256:168.0 257:4.0 258:8.0 263:10.0 264:16.0 265:1.0 267:403.0 268:82.0 269:61.0 272:10.0 281:295.0 282:105.0 283:42.0 296:1.0 300:77.0 311:6.0 312:1.0 314:82.0 323:3.0 334:6.0 335:8.0 340:32.0 347:13.0 354:1.0 355:147.0 356:54.0 358:13.0 376:1.0 389:19.0 394:2.0 403:4.0 406:25.0 415:15.0 419:30.0 424:12.0 431:2.0 433:9.0 443:22.0 444:15.0 448:10.0 477:16.0
fructose-6-phosphate	804279	315	440641	C05345	BGWGXPAPYGQALX-ARQDHWQXSA-N	85:175.0 86:55.0 87:366.0 88:157.0 89:2236.0 90:436.0 92:4.0 94:18.0 96:197.0 98:32.0 99:369.0 100:408.0 101:1519.0 102:775.0 103:257.0 104:1131.0 105:281.0 106:108.0 109:60.0 111:305.0 113:195.0 114:242.0 115:86.0 116:26.0 117:911.0 118:370.0 120:83.0 121:101.0 122:34.0 124:89.0 126:163.0 128:84.0 129:4295.0 130:1211.0 131:850.0 132:289.0 133:2271.0 134:314.0 135:693.0 136:141.0 137:22.0 138:85.0 140:99.0 142:343.0 143:668.0 144:148.0 145:50.0 146:225.0 148:1100.0 149:903.0 151:230.0 152:41.0 153:197.0 154:246.0 156:580.0 157:115.0 158:170.0 163:344.0 164:46.0 165:37.0 166:34.0 167:42.0 168:113.0 170:283.0 172:370.0 173:456.0 174:216.0 175:11.0 178:134.0 179:30.0 180:178.0 181:157.0 182:84.0 183:180.0 184:33.0 185:103.0 187:5.0 188:145.0 189:737.0 190:593.0 191:2947.0 192:766.0 193:392.0 194:110.0 195:428.0 196:117.0 197:148.0 198:35.0 200:84.0 202:25.0 203:806.0 205:4257.0 206:2153.0 207:624.0 208:355.0 209:245.0 210:69.0 211:1611.0 212:297.0 213:160.0 214:197.0 215:87.0 216:167.0 217:4001.0 218:2207.0 220:374.0 222:30.0 224:19.0 225:589.0 226:75.0 227:454.0 228:181.0 229:147.0 230:371.0 231:39.0 232:210.0 233:34.0 234:109.0 235:50.0 236:30.0 237:12.0 239:103.0 240:124.0 241:46.0 242:76.0 244:238.0 245:330.0 246:293.0 247:51.0 248:111.0 249:21.0 250:44.0 251:2.0 252:83.0 253:147.0 254:74.0 256:138.0 257:59.0 260:260.0 261:156.0 262:242.0 263:121.0 264:77.0 268:11.0 269:165.0 270:118.0 271:10.0 272:97.0 273:139.0 275:161.0 276:1.0 277:51.0 278:45.0 280:8.0 281:28.0 282:21.0 283:233.0 284:37.0 285:256.0 286:67.0 287:54.0 288:63.0 289:97.0 290:70.0 291:91.0 292:52.0 294:179.0 298:172.0 299:3779.0 300:1095.0 301:638.0 302:280.0 303:14.0 306:171.0 307:136.0 309:45.0 313:47.0 314:215.0 315:7616.0 316:2132.0 317:1310.0 318:171.0 319:231.0 321:85.0 323:1.0 324:3.0 325:129.0 327:56.0 328:184.0 329:74.0 330:95.0 332:18.0 333:74.0 334:10.0 335:24.0 336:36.0 340:13.0 341:318.0 342:244.0 343:43.0 344:83.0 346:52.0 348:67.0 351:56.0 353:45.0 354:54.0 355:48.0 356:76.0 357:819.0 358:379.0 359:180.0 360:130.0 369:143.0 370:26.0 371:46.0 372:42.0 373:178.0 374:135.0 375:45.0 376:83.0 377:17.0 378:15.0 379:89.0 381:7.0 383:69.0 384:12.0 388:85.0 389:112.0 390:69.0 392:24.0 393:36.0 395:17.0 396:40.0 398:23.0 401:1.0 402:71.0 403:238.0 404:122.0 405:63.0 407:64.0 409:34.0 411:2.0 412:26.0 413:8.0 418:23.0 420:27.0 425:27.0 426:66.0 428:14.0 429:42.0 431:16.0 432:30.0 433:51.0 434:35.0 441:8.0 445:3.0 448:1.0 449:72.0 450:94.0 451:73.0 453:4.0 455:6.0 456:23.0 457:10.0 458:54.0 459:632.0 460:322.0 461:275.0 462:147.0 463:21.0 466:29.0 467:17.0 468:27.0 476:12.0 477:11.0 478:1.0 479:30.0 481:8.0 483:30.0 484:14.0 487:2.0 488:27.0 489:21.0 490:14.0 491:35.0 492:1.0 493:13.0 494:4.0 495:10.0
fructose	641863	307	439709	C02336	RFSUNEUAIZKAJO-ARQDHWQXSA-N	86:65.0 87:79.0 88:18.0 89:2281.0 90:143.0 99:37.0 100:388.0 101:537.0 102:77.0 103:13851.0 104:1258.0 105:563.0 113:20.0 114:164.0 115:201.0 117:1833.0 118:120.0 119:138.0 122:14.0 125:109.0 128:143.0 129:782.0 130:84.0 131:499.0 133:1810.0 134:211.0 135:10.0 136:17.0 142:22.0 143:105.0 145:56.0 147:4583.0 148:705.0 149:481.0 150:25.0 151:26.0 156:27.0 157:146.0 159:19.0 163:118.0 167:3.0 171:41.0 172:378.0 173:354.0 174:56.0 175:98.0 177:82.0 181:29.0 183:2.0 186:52.0 187:17.0 188:58.0 189:581.0 190:83.0 191:354.0 192:83.0 201:192.0 204:349.0 205:530.0 206:140.0 207:147.0 214:54.0 216:28.0 217:4838.0 218:1054.0 219:246.0 220:54.0 221:79.0 222:26.0 230:27.0 231:127.0 232:22.0 233:5.0 240:7.0 242:20.0 244:75.0 246:20.0 247:10.0 249:18.0 255:25.0 256:30.0 257:13.0 260:62.0 262:11.0 264:16.0 265:2.0 266:6.0 276:28.0 277:296.0 278:135.0 279:11.0 281:19.0 288:28.0 290:36.0 291:77.0 292:22.0 293:17.0 294:4.0 300:10.0 302:20.0 303:16.0 304:17.0 305:15.0 306:102.0 307:1260.0 308:255.0 309:194.0 310:94.0 311:1.0 312:31.0 314:16.0 315:22.0 316:23.0 318:1.0 319:11.0 323:10.0 324:9.0 331:8.0 332:15.0 333:18.0 334:30.0 335:83.0 336:44.0 337:28.0 338:12.0 339:9.0 340:13.0 341:7.0 342:10.0 345:11.0 346:2.0 347:9.0 349:10.0 350:19.0 354:8.0 356:7.0 357:2.0 364:167.0 369:22.0 370:1.0 371:9.0 373:9.0 375:15.0 376:3.0 380:5.0 385:3.0 388:4.0 395:10.0 397:9.0 398:15.0 399:3.0 400:1.0 403:24.0 405:30.0 407:7.0 408:12.0 412:13.0 414:4.0 419:18.0 421:18.0 423:8.0 424:11.0 425:14.0 426:6.0 427:14.0 431:14.0 432:7.0 433:10.0 435:13.0 440:5.0 442:10.0 449:1.0 450:3.0 457:2.0 458:1.0 460:9.0 463:1.0 466:9.0 467:11.0 469:8.0 470:20.0 478:5.0 482:2.0 488:6.0 499:14.0
ethanolamine	344719	174	700	C00189	HZAXFHJVJLSVMW-UHFFFAOYSA-N	85:264.0 86:22410.0 87:2464.0 88:1167.0 89:864.0 90:146.0 91:145.0 92:17.0 93:231.0 95:19.0 98:171.0 99:314.0 100:23665.0 101:2784.0 102:1878.0 103:1289.0 104:174.0 105:611.0 107:614.0 108:113.0 110:216.0 111:30.0 112:10.0 113:773.0 114:2996.0 115:1679.0 116:1285.0 117:1574.0 118:333.0 119:1092.0 120:245.0 121:402.0 122:18.0 123:33.0 124:42.0 128:44.0 129:170.0 130:2698.0 131:3342.0 132:927.0 133:8712.0 134:1031.0 135:1490.0 136:212.0 137:520.0 139:68.0 142:63.0 143:25.0 144:719.0 145:46.0 146:391.0 147:13692.0 148:2351.0 149:825.0 150:32.0 151:383.0 152:10.0 153:55.0 159:25.0 160:116.0 161:45.0 162:42.0 163:5.0 165:167.0 166:112.0 167:183.0 172:1023.0 173:230.0 174:51790.0 175:9135.0 176:4211.0 177:576.0 178:96.0 179:234.0 180:2.0 181:415.0 182:28.0 183:27.0 184:47.0 187:62.0 188:760.0 189:413.0 190:45.0 191:553.0 192:109.0 193:818.0 194:130.0 195:134.0 197:31.0 200:27.0 204:147.0 207:641.0 208:87.0 209:69.0 210:81.0 211:1018.0 212:156.0 213:89.0 224:32.0 225:399.0 226:4.0 227:113.0 228:56.0 237:6.0 241:8.0 246:1.0 253:12.0 257:76.0 258:6.0 262:777.0 263:267.0 264:70.0 265:10.0 266:7.0 269:12.0 274:12.0 283:450.0 284:35.0 285:47.0 286:231.0 287:26.0 295:35.0 297:21.0 298:57.0 299:6468.0 300:1712.0 301:927.0 302:41.0 303:23.0 313:10.0 314:904.0 315:237.0 316:95.0 317:2.0 319:15.0 328:14.0 358:21.0 408:4.0 424:5.0 430:6.0 439:11.0 447:18.0 450:45.0 453:16.0 495:1.0 498:5.0
enolpyruvate NIST	234394	217	1005	C00074	DTBNBXWJWCWCIK-UHFFFAOYSA-N	85:72.0 86:319.0 87:712.0 88:700.0 89:28.0 90:24.0 91:16.0 92:32.0 93:3.0 97:16.0 99:126.0 100:271.0 101:92.0 102:495.0 103:57.0 104:47.0 105:38.0 106:90.0 107:819.0 108:294.0 110:702.0 111:342.0 113:543.0 114:39.0 115:324.0 118:82.0 120:96.0 124:11.0 125:301.0 126:257.0 127:693.0 130:102.0 131:827.0 133:419.0 134:585.0 136:215.0 137:19.0 143:30.0 144:43.0 146:3.0 147:26175.0 148:4289.0 149:2351.0 150:45.0 151:100.0 152:39.0 153:16.0 166:2.0 168:74.0 171:16.0 173:92.0 180:3.0 184:366.0 185:177.0 186:52.0 189:740.0 190:150.0 198:30.0 199:85.0 201:124.0 202:1.0 209:13.0 213:32.0 215:31.0 217:3207.0 218:576.0 219:243.0 228:13.0 244:71.0 245:10.0 246:7.0 253:4.0 255:35.0 262:4.0 266:6.0 269:4.0 274:14.0 277:3.0 280:18.0 288:14.0 318:18.0 326:4.0 331:11.0 332:3.0 336:24.0 340:10.0 346:2.0 359:21.0 361:4.0 363:1.0 367:7.0 376:18.0 379:3.0 380:1.0 382:2.0 385:12.0 387:2.0 391:5.0 395:1.0 399:4.0 402:10.0 404:5.0 407:2.0 412:1.0 413:20.0 414:3.0 415:1.0 427:1.0 429:22.0 431:6.0 435:2.0 441:13.0 445:2.0 448:2.0 449:14.0 457:10.0 464:9.0 466:3.0 468:1.0 469:19.0 497:7.0
dodecanol	507619	243	8193	C02277	LQZZUXJYWNFBMV-UHFFFAOYSA-N	85:402.0 86:5.0 87:55.0 88:22.0 89:1221.0 90:28.0 91:164.0 97:1064.0 98:48.0 99:290.0 101:655.0 102:50.0 103:1071.0 104:12.0 105:2.0 107:23.0 110:75.0 111:463.0 113:15.0 115:147.0 116:5.0 117:2.0 119:2.0 124:1.0 125:24.0 127:111.0 129:13.0 130:11.0 132:11.0 133:6.0 143:5.0 147:15.0 166:1.0 171:74.0 175:5.0 185:1.0 188:2.0 189:11.0 190:4.0 191:1.0 220:259.0 221:14.0 223:3.0 243:1615.0 244:323.0 245:42.0 263:4.0 264:1.0 313:3.0 422:3.0
dihydroxyacetone	332120	89	670	C00184	RXKJFZQQPQGTFL-UHFFFAOYSA-N	85:347.0 86:296.0 87:242.0 88:356.0 89:3561.0 90:168.0 97:34.0 98:98.0 99:129.0 100:1180.0 101:141.0 102:427.0 103:3726.0 104:261.0 105:358.0 110:95.0 111:8.0 114:1204.0 115:134.0 116:33.0 117:58.0 119:160.0 120:2.0 121:18.0 128:42.0 130:6.0 131:151.0 133:1424.0 134:167.0 135:46.0 136:7.0 139:4.0 142:708.0 143:3.0 147:3616.0 148:459.0 149:251.0 150:1.0 151:34.0 152:3.0 154:4.0 157:51.0 158:20.0 160:521.0 161:36.0 162:1.0 163:1626.0 164:231.0 165:86.0 170:2.0 171:11.0 172:118.0 173:1059.0 174:166.0 177:2.0 179:3.0 181:15.0 182:2.0 188:11.0 189:72.0 191:57.0 196:16.0 197:7.0 202:73.0 204:6.0 205:7.0 214:1.0 215:1.0 224:1.0 229:3.0 230:1.0 232:60.0 235:5.0 248:321.0 249:22.0 251:2.0 255:3.0 257:1.0 259:6.0 261:7.0 263:16.0 271:2.0 274:2.0 278:2.0 285:5.0 288:1.0 291:5.0 294:8.0 296:4.0 302:7.0 303:13.0 304:6.0 310:8.0 311:3.0 312:3.0 313:7.0 324:5.0 330:2.0 332:1.0 334:1.0 342:4.0 343:6.0 344:7.0 345:10.0 351:3.0 357:4.0 358:2.0 367:6.0 372:6.0 373:5.0 375:33.0 380:9.0 386:2.0 387:4.0 388:1.0 392:2.0 393:7.0 395:4.0 397:1.0 399:3.0 402:5.0 404:3.0 407:1.0 412:2.0 419:7.0 421:4.0 422:2.0 424:1.0 440:3.0 449:3.0 451:6.0 454:7.0 465:7.0 471:1.0 472:1.0 481:3.0 483:16.0 484:5.0 487:2.0 488:6.0 493:7.0 500:3.0
cystine	804619	218	595	C01420	LEVWYRKDKASIDU-UHFFFAOYSA-N	85:108.0 86:247.0 87:139.0 88:76.0 89:69.0 91:149.0 92:44.0 93:30.0 95:38.0 98:79.0 99:84.0 100:3048.0 101:429.0 102:207.0 103:131.0 104:31.0 109:39.0 111:37.0 114:248.0 115:750.0 116:370.0 117:152.0 118:99.0 119:32.0 120:118.0 121:41.0 122:20.0 128:86.0 129:101.0 130:257.0 131:402.0 132:617.0 133:343.0 134:123.0 135:57.0 143:27.0 144:115.0 145:43.0 146:3584.0 147:1813.0 148:1380.0 149:261.0 156:21.0 157:29.0 158:55.0 160:66.0 167:29.0 172:110.0 173:20.0 174:87.0 178:272.0 179:44.0 188:147.0 194:27.0 195:18.0 201:20.0 202:50.0 203:99.0 205:31.0 207:52.0 216:208.0 218:3003.0 219:625.0 220:327.0 221:84.0 230:22.0 232:341.0 241:16.0 243:13.0 246:15.0 250:69.0 260:32.0 264:234.0 265:140.0 266:534.0 267:67.0 268:64.0 274:12.0 277:25.0 281:20.0 288:47.0 289:53.0 290:16.0 296:42.0 297:151.0 299:39.0 300:23.0 302:24.0 303:23.0 308:13.0 317:31.0 322:33.0 332:16.0 338:18.0 339:32.0 347:17.0 367:20.0 382:14.0 411:142.0 487:14.0
cysteine-glycine	715335	220	439498	C01419	ZUKPVRWZDMRIEO-VKHMYHEASA-N	85:185.0 86:404.0 88:100.0 90:67.0 91:332.0 92:34.0 94:53.0 97:57.0 98:151.0 99:49.0 100:1375.0 101:377.0 102:262.0 103:390.0 104:15.0 105:20.0 107:142.0 110:50.0 112:23.0 113:69.0 114:78.0 115:367.0 116:813.0 118:39.0 126:62.0 129:25.0 130:279.0 131:65.0 132:916.0 134:134.0 135:1.0 141:102.0 142:99.0 144:44.0 146:198.0 147:351.0 148:451.0 154:30.0 155:46.0 157:102.0 158:256.0 159:18.0 160:51.0 172:591.0 173:91.0 174:739.0 175:61.0 176:92.0 184:106.0 185:132.0 186:10.0 190:1.0 197:1.0 199:28.0 200:48.0 204:65.0 213:6.0 217:49.0 218:12.0 220:4383.0 221:868.0 222:561.0 223:12.0 232:4.0 233:9.0 252:6.0 258:3.0 263:6.0 270:4.0 271:17.0 273:14.0 275:620.0 276:137.0 277:59.0 279:4.0 287:2.0 290:28.0 292:19.0 293:41.0 299:15.0 309:6.0 324:14.0 346:2.0 351:24.0 357:1.0 361:43.0 369:24.0 379:49.0 402:1.0 411:21.0 429:9.0 445:10.0 448:2.0 450:13.0 461:5.0 463:4.0 465:8.0 486:8.0
cysteine	500158	220	5862	C00097	XUJNEKJLAYXESH-REOHCLBHSA-N	86:175.0 90:83.0 91:341.0 97:81.0 98:68.0 100:3118.0 101:289.0 102:126.0 103:157.0 104:40.0 106:71.0 111:61.0 112:46.0 113:48.0 115:193.0 116:681.0 117:121.0 119:107.0 120:61.0 130:238.0 132:808.0 133:307.0 135:39.0 146:182.0 147:1274.0 149:187.0 163:84.0 172:22.0 204:108.0 217:15.0 218:2544.0 219:362.0 220:2803.0 221:383.0 222:297.0 223:28.0 231:29.0 232:38.0 262:21.0 287:23.0 301:27.0 304:25.0 312:12.0 322:14.0 325:41.0 330:18.0 336:30.0 348:15.0 365:12.0 377:21.0 394:15.0 399:20.0 404:21.0 406:19.0 409:25.0 439:20.0 449:26.0 465:33.0 480:25.0 495:26.0 499:25.0
cystathionine nist	772979	218	439258	C02291	ILRYLPWNYFXEMH-WHFBIAKZSA-N	86:547.0 87:334.0 88:926.0 89:73.0 90:116.0 91:198.0 93:86.0 94:37.0 98:251.0 99:32.0 100:5732.0 101:861.0 102:512.0 103:716.0 104:72.0 112:254.0 113:42.0 114:1175.0 115:801.0 116:742.0 117:451.0 118:209.0 119:133.0 126:208.0 128:12851.0 129:1939.0 130:1180.0 131:791.0 132:939.0 133:917.0 134:198.0 135:73.0 138:192.0 142:46.0 143:41.0 144:122.0 145:63.0 146:194.0 147:5218.0 148:1466.0 149:599.0 150:66.0 156:100.0 157:65.0 158:80.0 159:82.0 160:2317.0 161:415.0 162:400.0 163:192.0 164:53.0 165:22.0 172:224.0 173:64.0 174:364.0 176:281.0 177:40.0 178:46.0 186:48.0 188:541.0 189:81.0 190:186.0 192:26.0 197:18.0 200:54.0 202:962.0 203:406.0 204:247.0 205:117.0 206:53.0 213:19.0 216:387.0 217:108.0 218:9157.0 219:2076.0 220:788.0 221:91.0 222:33.0 223:17.0 230:164.0 231:60.0 232:253.0 233:75.0 234:92.0 235:22.0 236:26.0 241:14.0 244:30.0 245:922.0 246:332.0 247:112.0 248:25.0 260:97.0 261:49.0 262:137.0 266:34.0 274:117.0 275:55.0 277:45.0 278:1669.0 279:448.0 280:243.0 288:96.0 289:28.0 291:421.0 292:531.0 293:286.0 294:108.0
conduritol-beta-epoxide minor	675635	318	9989541		ZHMWOVGZCINIHW-SPHYCDKFSA-N	85:36.0 86:264.0 87:119.0 89:71.0 90:3.0 96:4.0 97:45.0 100:25.0 101:25.0 102:89.0 103:1499.0 104:98.0 106:19.0 108:25.0 110:52.0 111:13.0 113:96.0 114:7.0 115:120.0 116:89.0 117:65.0 120:22.0 121:16.0 122:20.0 125:21.0 126:64.0 127:5.0 128:52.0 129:2124.0 130:118.0 131:398.0 132:68.0 133:1415.0 139:13.0 140:24.0 141:13.0 142:4.0 143:397.0 144:106.0 146:101.0 147:5675.0 148:698.0 149:369.0 150:2.0 153:7.0 154:265.0 159:257.0 160:21.0 161:150.0 162:2.0 164:1.0 167:6.0 169:31.0 171:69.0 172:1.0 174:7.0 176:19.0 177:98.0 178:19.0 179:437.0 180:61.0 182:17.0 184:26.0 185:24.0 187:24.0 189:113.0 190:146.0 191:2677.0 192:388.0 193:165.0 197:141.0 198:1.0 199:61.0 200:33.0 202:8.0 204:806.0 205:402.0 206:111.0 208:1.0 211:9.0 213:15.0 215:50.0 217:4038.0 218:487.0 219:244.0 220:186.0 221:455.0 222:43.0 223:2.0 227:30.0 228:8.0 229:11.0 230:77.0 233:165.0 234:14.0 237:7.0 239:75.0 240:3.0 241:257.0 242:41.0 243:116.0 244:58.0 247:15.0 253:22.0 255:23.0 256:8.0 257:681.0 258:125.0 260:77.0 261:37.0 265:1048.0 266:188.0 267:197.0 268:72.0 270:11.0 271:17.0 272:24.0 274:15.0 277:1.0 278:4.0 279:26.0 282:19.0 283:9.0 286:27.0 288:14.0 289:59.0 291:247.0 292:34.0 293:78.0 295:12.0 298:26.0 300:18.0 301:16.0 304:10.0 305:2404.0 306:625.0 307:293.0 308:31.0 309:5.0 314:34.0 315:109.0 316:16.0 317:40.0 318:2741.0 319:988.0 320:374.0 321:61.0 322:23.0 325:33.0 326:28.0 331:512.0 332:127.0 333:7.0 335:28.0 336:3.0 341:13.0 342:7.0 344:8.0 349:4.0 354:11.0 357:13.0 361:27.0 367:139.0 368:148.0 369:104.0 370:3.0 371:6.0 384:1.0 386:6.0 390:6.0 393:38.0 394:13.0 395:12.0 396:1.0 403:5.0 407:3.0 413:5.0 419:109.0 424:33.0 432:119.0 433:160.0 434:80.0 435:23.0 443:18.0 452:4.0 455:13.0 460:2.0 467:7.0 472:1.0 479:9.0 485:3.0 491:1.0 492:5.0 497:17.0
citrulline	621404	157	9750	C00327	RHGKLRLOHDJJDR-BYPYZUCNSA-N	85:138.0 86:318.0 89:143.0 90:82.0 91:114.0 92:81.0 95:62.0 97:103.0 98:473.0 99:700.0 100:1254.0 101:216.0 102:109.0 103:52.0 104:50.0 107:195.0 108:36.0 109:94.0 110:101.0 111:43.0 113:64.0 114:128.0 115:311.0 116:35.0 117:38.0 118:54.0 120:48.0 122:24.0 124:39.0 126:87.0 127:262.0 128:173.0 129:140.0 130:668.0 132:139.0 133:229.0 134:91.0 138:26.0 140:306.0 141:1077.0 142:2134.0 143:284.0 144:260.0 146:40.0 148:41.0 154:101.0 155:180.0 156:166.0 157:5040.0 158:728.0 159:259.0 160:31.0 161:5.0 166:124.0 168:45.0 169:63.0 170:68.0 171:389.0 172:369.0 173:104.0 178:23.0 183:59.0 185:5.0 187:198.0 188:55.0 193:561.0 199:41.0 205:66.0 208:143.0 215:8.0 216:163.0 218:204.0 220:99.0 231:23.0 240:17.0 241:1.0 244:154.0 245:45.0 250:177.0 254:65.0 255:17.0 256:1415.0 257:323.0 258:102.0 264:8.0 270:294.0 271:29.0 273:80.0 280:53.0 305:1.0 311:24.0 313:15.0 320:6.0 332:11.0 347:3.0 352:9.0 354:17.0 358:25.0 372:15.0 375:16.0 387:43.0 401:34.0 449:23.0 451:16.0 462:17.0 484:2.0
citric acid	617342	273	311	C00158	KRKNYBCHXYNGOX-UHFFFAOYSA-N	85:108.0 87:167.0 88:92.0 89:136.0 92:58.0 93:86.0 95:193.0 96:108.0 97:78.0 99:605.0 100:143.0 101:223.0 102:92.0 103:336.0 104:70.0 105:58.0 109:24.0 110:55.0 111:256.0 112:15.0 114:87.0 115:639.0 116:312.0 117:522.0 118:105.0 119:62.0 120:32.0 124:17.0 125:53.0 126:49.0 127:177.0 128:22.0 129:915.0 131:952.0 132:92.0 133:1929.0 134:60.0 135:258.0 136:35.0 137:44.0 139:90.0 140:83.0 141:331.0 142:86.0 143:477.0 144:77.0 145:76.0 146:47.0 147:10067.0 148:1778.0 149:1131.0 150:225.0 151:7.0 152:37.0 153:16.0 155:64.0 156:38.0 157:237.0 158:61.0 159:72.0 160:57.0 161:96.0 162:22.0 163:183.0 164:27.0 165:59.0 166:35.0 167:23.0 168:16.0 169:129.0 170:11.0 171:168.0 172:64.0 173:128.0 174:50.0 175:66.0 177:28.0 178:42.0 179:36.0 182:29.0 183:1284.0 184:180.0 185:362.0 186:68.0 187:31.0 188:26.0 189:120.0 190:135.0 191:107.0 192:45.0 193:28.0 195:34.0 196:25.0 197:16.0 198:22.0 199:13.0 200:24.0 201:86.0 202:21.0 204:64.0 205:91.0 207:168.0 210:13.0 211:1318.0 212:188.0 213:146.0 215:221.0 217:281.0 218:68.0 221:479.0 222:99.0 223:38.0 227:35.0 228:49.0 229:92.0 230:87.0 231:131.0 233:43.0 234:40.0 237:17.0 240:19.0 242:17.0 243:20.0 245:53.0 246:24.0 247:19.0 249:25.0 250:23.0 253:19.0 256:18.0 257:581.0 259:94.0 260:49.0 262:16.0 267:28.0 268:44.0 269:27.0 271:44.0 272:64.0 273:4585.0 274:923.0 275:418.0 276:93.0 277:45.0 278:30.0 279:22.0 283:37.0 285:183.0 287:95.0 289:27.0 290:23.0 292:21.0 298:25.0 300:27.0 301:92.0 302:68.0 303:84.0 304:55.0 305:240.0 306:21.0 307:23.0 308:16.0 312:30.0 320:6.0 322:31.0 325:26.0 326:12.0 329:18.0 330:24.0 331:44.0 332:21.0 335:42.0 337:12.0 343:20.0 346:38.0 347:722.0 348:178.0 349:50.0 350:35.0 355:20.0 356:13.0 358:12.0 363:419.0 364:156.0 365:44.0 367:29.0 370:19.0 374:37.0 375:555.0 376:155.0 379:17.0 396:37.0 400:33.0 407:23.0 420:20.0 423:23.0 429:17.0 437:28.0 439:31.0 448:42.0 449:41.0 450:16.0 452:31.0 455:26.0 456:19.0 457:27.0 459:32.0 461:28.0 462:28.0 464:32.0 465:80.0 467:9.0 469:42.0 472:23.0 473:25.0 474:23.0 476:34.0 477:20.0 482:28.0 486:35.0 488:28.0 491:30.0 492:25.0 499:16.0 500:39.0
cholesterol	1078536	129	5997	C00187	HVYWMOMLDIMFJA-DPAQBDIFSA-N	85:3277.0 86:357.0 87:698.0 88:331.0 89:2173.0 90:402.0 91:29340.0 92:4360.0 93:20764.0 94:3772.0 95:27816.0 96:2369.0 97:5814.0 98:576.0 99:1514.0 100:67.0 101:2755.0 102:616.0 103:3141.0 104:1732.0 105:26895.0 106:4885.0 107:20090.0 108:3742.0 109:12657.0 110:1522.0 111:3689.0 112:263.0 113:906.0 114:11.0 115:5342.0 116:2555.0 117:9801.0 118:2755.0 119:20567.0 120:8989.0 121:16634.0 122:2141.0 123:4503.0 124:437.0 125:1170.0 127:1663.0 128:3577.0 129:54005.0 130:8829.0 131:13284.0 132:3825.0 133:11161.0 134:2718.0 135:6902.0 136:1043.0 137:1921.0 138:221.0 139:366.0 140:34.0 141:1736.0 142:1564.0 143:8660.0 144:2673.0 145:14947.0 146:3939.0 147:8061.0 148:1915.0 149:3985.0 150:610.0 151:1319.0 152:408.0 153:758.0 154:319.0 155:3169.0 156:1021.0 157:3810.0 158:1828.0 159:9076.0 160:5601.0 161:6795.0 162:1227.0 163:4384.0 164:458.0 165:1284.0 166:161.0 167:384.0 168:347.0 169:1185.0 170:423.0 171:2081.0 172:834.0 173:3703.0 174:1262.0 175:2235.0 176:439.0 177:1560.0 178:113.0 179:858.0 180:243.0 181:887.0 182:560.0 183:716.0 184:280.0 185:1819.0 186:590.0 187:1277.0 188:206.0 189:1339.0 190:309.0 191:332.0 192:162.0 193:955.0 194:180.0 195:202.0 196:482.0 197:729.0 198:263.0 199:1768.0 200:662.0 201:1515.0 202:242.0 203:1729.0 204:370.0 205:745.0 206:395.0 207:1056.0 208:276.0 209:107.0 210:110.0 211:254.0 212:189.0 213:3077.0 214:734.0 215:1368.0 216:439.0 217:1498.0 218:326.0 219:1206.0 220:313.0 221:23.0 224:30.0 225:87.0 226:79.0 227:502.0 228:534.0 229:661.0 230:170.0 231:364.0 232:115.0 233:900.0 234:177.0 235:204.0 236:85.0 237:55.0 238:52.0 239:177.0 240:60.0 241:339.0 242:144.0 243:210.0 244:59.0 245:572.0 246:461.0 247:2344.0 248:403.0 249:125.0 250:59.0 252:53.0 253:179.0 254:30.0 255:2800.0 256:601.0 257:163.0 258:64.0 259:538.0 260:243.0 261:199.0 263:32.0 264:23.0 265:65.0 273:274.0 274:225.0 275:639.0 276:187.0 281:145.0 282:75.0 283:120.0 284:36.0 285:63.0 286:82.0 287:170.0 288:74.0 289:90.0 290:43.0 291:75.0 292:49.0 293:15.0 296:49.0 297:104.0 298:74.0 299:129.0 300:98.0 301:381.0 302:72.0 303:115.0 306:40.0 309:24.0 310:40.0 311:54.0 313:138.0 314:139.0 315:97.0 316:21.0 317:63.0 325:87.0 326:283.0 327:494.0 328:1516.0 329:5692.0 330:1874.0 331:297.0 332:48.0 333:26.0 339:121.0 340:250.0 341:51.0 342:94.0 345:35.0 348:13.0 350:24.0 352:51.0 353:2296.0 354:1049.0 355:294.0 356:56.0 359:28.0 360:26.0 366:37.0 367:311.0 368:4398.0 369:2014.0 370:454.0 371:32.0 373:31.0 377:19.0 381:21.0 383:18.0 384:15.0 387:31.0 389:26.0 401:14.0 402:26.0 409:16.0 418:10.0 420:7.0 426:14.0 430:34.0 443:382.0 444:223.0 445:52.0 448:21.0 452:20.0 455:31.0 456:34.0 457:237.0 458:1008.0 459:866.0 460:253.0 461:82.0 462:32.0 484:18.0 486:19.0
cellobiose	932179	204	6255	C01971	GUBGYTABKSRVRQ-QUYVBRFLSA-N	85:169.0 86:40.0 87:224.0 89:1164.0 93:16.0 95:81.0 96:78.0 97:144.0 99:39.0 100:142.0 101:420.0 102:239.0 103:2566.0 104:303.0 105:530.0 107:39.0 108:20.0 113:215.0 114:2.0 115:122.0 116:171.0 117:1882.0 119:55.0 123:25.0 125:56.0 127:215.0 129:1861.0 130:230.0 131:535.0 132:80.0 133:993.0 141:125.0 142:21.0 143:419.0 144:69.0 145:87.0 146:72.0 147:5903.0 148:921.0 149:340.0 155:337.0 156:102.0 157:308.0 159:101.0 160:711.0 161:166.0 162:103.0 163:212.0 165:54.0 166:53.0 167:40.0 169:754.0 170:151.0 171:22.0 173:147.0 177:72.0 183:91.0 187:25.0 189:441.0 191:683.0 192:99.0 193:4.0 200:19.0 203:74.0 204:3798.0 205:1516.0 206:247.0 210:83.0 216:40.0 217:2047.0 218:429.0 219:68.0 220:36.0 221:143.0 229:139.0 231:159.0 232:71.0 233:137.0 241:13.0 243:224.0 244:122.0 245:51.0 246:46.0 247:56.0 254:10.0 255:39.0 256:9.0 257:90.0 259:66.0 262:59.0 269:77.0 270:77.0 271:387.0 272:77.0 273:91.0 274:50.0 275:63.0 277:34.0 279:57.0 281:52.0 288:46.0 289:35.0 290:16.0 292:15.0 295:34.0 300:12.0 302:37.0 305:93.0 310:38.0 311:60.0 313:60.0 314:50.0 315:29.0 317:80.0 318:44.0 319:476.0 320:181.0 321:114.0 322:73.0 324:43.0 325:52.0 329:71.0 331:146.0 332:98.0 347:20.0 348:32.0 349:66.0 356:7.0 358:70.0 359:78.0 360:71.0 361:1011.0 362:372.0 363:206.0 364:13.0 365:27.0 367:19.0 371:44.0 377:25.0 378:47.0 379:25.0 381:47.0 382:17.0 384:34.0 386:46.0 389:48.0 390:63.0 393:34.0 414:50.0 419:37.0 426:14.0 451:13.0 470:21.0 499:35.0
butyrolactam NIST	277199	142	12025		HNJBEVLQSNELDL-UHFFFAOYSA-N	85:20.0 86:58.0 88:236.0 89:101.0 99:89.0 100:965.0 101:112.0 102:36.0 107:15.0 108:64.0 110:113.0 112:60.0 113:20.0 114:80.0 115:83.0 116:36.0 134:97.0 140:21.0 142:4184.0 143:458.0 144:89.0 155:31.0 156:217.0 157:779.0 158:23.0 173:153.0 184:27.0 185:7.0 199:33.0 213:132.0 302:10.0 306:2.0 314:3.0
beta-glutamic acid	525547	232	73064	C05574	BBJIPMIXTXKYLZ-UHFFFAOYSA-N	85:333.0 86:220.0 88:96.0 95:148.0 96:59.0 98:246.0 99:360.0 100:5232.0 101:740.0 102:106.0 110:86.0 114:463.0 115:338.0 116:303.0 117:1332.0 118:115.0 119:148.0 132:163.0 133:632.0 134:116.0 144:264.0 146:71.0 147:3261.0 148:479.0 163:139.0 172:233.0 173:60.0 174:357.0 185:38.0 188:586.0 189:211.0 190:62.0 191:53.0 200:139.0 204:51.0 216:650.0 230:64.0 232:4033.0 233:826.0 234:395.0 235:32.0 246:61.0 258:102.0 259:146.0 261:17.0 306:216.0 307:109.0 308:40.0 331:27.0 332:23.0 347:21.0 348:263.0 349:144.0 350:41.0 440:20.0
beta-alanine	435564	248	239	C00099	UCMIRNVEIXFBKS-UHFFFAOYSA-N	85:228.0 86:3117.0 87:240.0 90:32.0 93:32.0 95:19.0 99:386.0 100:1891.0 101:337.0 102:313.0 103:237.0 104:118.0 107:63.0 113:116.0 114:91.0 117:236.0 119:17.0 120:39.0 129:105.0 130:635.0 133:1533.0 134:301.0 135:92.0 137:24.0 142:51.0 146:224.0 147:2196.0 148:431.0 160:346.0 161:56.0 162:41.0 164:29.0 168:16.0 170:19.0 172:67.0 173:3.0 174:3380.0 175:583.0 176:292.0 181:27.0 187:19.0 188:94.0 189:42.0 199:15.0 202:47.0 203:21.0 211:16.0 213:22.0 214:43.0 229:20.0 232:136.0 236:20.0 241:13.0 247:23.0 248:2136.0 249:543.0 250:246.0 251:76.0 258:17.0 265:23.0 275:23.0 276:29.0 277:36.0 279:16.0 283:18.0 289:40.0 290:263.0 291:86.0 292:32.0 297:15.0 298:13.0 301:35.0 305:16.0 306:25.0 315:7.0 323:19.0 330:21.0 333:18.0 334:20.0 335:16.0 341:16.0 346:20.0 357:35.0 366:27.0 371:15.0 390:21.0 403:18.0 406:21.0 408:12.0 421:22.0 427:25.0 442:16.0 450:29.0 458:21.0 460:14.0 464:27.0 466:21.0 475:17.0 476:24.0 480:16.0 486:22.0 488:15.0 491:19.0 492:12.0 495:22.0 499:29.0
benzoic acid	338990	179	243	C00180	WPYMKLBDIGXBTP-UHFFFAOYSA-N	85:1036.0 86:2876.0 87:3045.0 88:661.0 89:636.0 90:363.0 91:397.0 92:144.0 93:156.0 95:91.0 96:292.0 97:506.0 98:75.0 99:6527.0 100:12354.0 101:2205.0 102:1197.0 103:718.0 104:183.0 105:10621.0 106:845.0 107:399.0 108:46.0 109:11.0 111:598.0 112:102.0 113:899.0 114:1410.0 115:1068.0 116:3138.0 117:1045.0 118:294.0 119:404.0 120:21.0 121:142.0 122:31.0 127:614.0 129:311.0 130:3376.0 131:3472.0 132:2715.0 133:901.0 134:301.0 135:6518.0 136:877.0 137:153.0 138:12.0 139:136.0 140:76.0 141:507.0 142:215.0 143:222.0 144:329.0 145:43.0 146:2351.0 147:47587.0 148:1824.0 149:3149.0 150:192.0 155:339.0 157:336.0 158:153.0 159:279.0 164:16.0 171:17053.0 172:4140.0 173:2444.0 174:1035.0 175:214.0 176:61.0 179:6954.0 180:1099.0 181:332.0 182:6.0 184:291.0 186:783.0 187:92.0 188:182.0 190:1690.0 191:125.0 193:159.0 194:561.0 195:50.0 199:58.0 204:202.0 205:55.0 210:28.0 211:10.0 212:10.0 218:48.0 219:10.0 225:8.0 227:91.0 228:5.0 229:1.0 233:1.0 322:11.0 360:6.0 427:1.0 428:1.0
aspartic acid	480387	232	5960	C00049	CKLJMWTZIZZHCS-REOHCLBHSA-N	87:91.0 96:51.0 97:57.0 98:86.0 99:100.0 100:3071.0 101:325.0 102:140.0 103:85.0 115:76.0 117:579.0 118:67.0 129:72.0 130:177.0 132:82.0 133:399.0 134:83.0 142:92.0 147:1028.0 148:289.0 149:74.0 160:33.0 163:47.0 164:28.0 173:22.0 174:51.0 188:319.0 189:76.0 190:42.0 202:314.0 203:31.0 204:79.0 216:94.0 218:511.0 219:116.0 220:18.0 232:2572.0 233:417.0 234:183.0 235:21.0 267:39.0 291:15.0 306:42.0 315:14.0 316:15.0 335:36.0 344:20.0 365:13.0 379:16.0 408:22.0 482:15.0 485:20.0 494:14.0 497:35.0
asparagine	553078	188	6267	C00152	DCXYFEDJOCDNAF-REOHCLBHSA-N	86:261.0 87:142.0 88:87.0 89:283.0 90:151.0 91:43.0 92:46.0 93:35.0 98:167.0 100:1725.0 101:112.0 102:22.0 104:36.0 107:43.0 108:48.0 109:43.0 111:105.0 112:77.0 113:62.0 114:223.0 115:405.0 116:5151.0 117:1014.0 118:309.0 119:90.0 120:36.0 125:136.0 126:95.0 128:266.0 130:448.0 131:829.0 132:2241.0 133:857.0 134:239.0 135:54.0 137:47.0 141:1377.0 142:341.0 143:178.0 144:126.0 145:46.0 146:126.0 147:2699.0 148:344.0 149:308.0 150:69.0 151:39.0 152:16.0 154:23.0 155:16.0 156:24.0 158:69.0 159:423.0 160:58.0 161:69.0 168:18.0 172:124.0 173:227.0 174:87.0 176:58.0 179:18.0 181:21.0 183:18.0 186:15.0 188:1132.0 189:241.0 190:194.0 191:45.0 192:24.0 198:17.0 199:60.0 200:23.0 201:66.0 202:375.0 203:114.0 204:161.0 205:169.0 206:99.0 207:59.0 209:21.0 210:18.0 211:17.0 213:86.0 214:72.0 215:185.0 216:111.0 217:148.0 218:371.0 219:63.0 220:25.0 223:25.0 224:22.0 227:27.0 228:20.0 229:33.0 230:32.0 231:1151.0 232:266.0 233:112.0 234:35.0 237:20.0 240:17.0 242:50.0 243:101.0 244:54.0 245:24.0 246:28.0 247:30.0 249:18.0 251:31.0 254:13.0 257:13.0 258:201.0 259:60.0 261:19.0 263:75.0 265:45.0 270:23.0 275:42.0 276:19.0 278:25.0 280:34.0 281:38.0 282:26.0 288:28.0 292:61.0 293:16.0 294:13.0 300:23.0 301:40.0 303:15.0 305:19.0 306:26.0 307:58.0 309:11.0 311:20.0 312:19.0 314:29.0 315:35.0 316:36.0 317:25.0 318:17.0 321:26.0 325:46.0 327:20.0 328:13.0 329:36.0 331:33.0 333:52.0 334:24.0 335:95.0 336:37.0 337:24.0 338:31.0 339:32.0 344:15.0 348:36.0 350:18.0 359:21.0 365:12.0 369:25.0 380:19.0 383:31.0 385:28.0 389:25.0 391:31.0 392:17.0 393:19.0 403:24.0 406:30.0 408:18.0 413:14.0 414:28.0 416:26.0 417:15.0 418:13.0 419:16.0 422:16.0 426:21.0 428:20.0 435:30.0 436:13.0 437:22.0 442:20.0 445:13.0 447:22.0 451:26.0 453:13.0 457:24.0 458:30.0 459:19.0 460:26.0 462:24.0 464:41.0 469:24.0 470:41.0 497:33.0 500:26.0
arachidic acid	856421	117	10467	C06425	VKOBVWXKNCXXDE-UHFFFAOYSA-N	85:167.0 89:444.0 90:10.0 92:58.0 93:400.0 94:80.0 95:656.0 98:494.0 99:384.0 100:46.0 102:86.0 105:51.0 107:116.0 110:60.0 111:101.0 113:12.0 115:21.0 116:933.0 117:16860.0 118:1459.0 119:650.0 120:71.0 125:117.0 128:67.0 129:7682.0 130:803.0 132:6486.0 133:1341.0 134:343.0 135:92.0 137:72.0 138:29.0 140:58.0 141:48.0 143:611.0 144:144.0 145:3932.0 146:417.0 157:65.0 159:172.0 160:80.0 161:46.0 164:44.0 168:34.0 171:218.0 172:32.0 174:54.0 185:81.0 199:101.0 201:667.0 202:5.0 208:42.0 213:60.0 217:11.0 225:24.0 227:130.0 229:24.0 243:65.0 246:23.0 262:12.0 269:7.0 272:45.0 278:21.0 280:15.0 285:59.0 297:34.0 312:18.0 317:15.0 325:29.0 326:62.0 336:17.0 341:67.0 369:769.0 370:279.0 371:22.0
aminomalonate	455754	218	100714	C00872	JINBYESILADKFW-UHFFFAOYSA-N	86:2942.0 88:141.0 89:112.0 91:83.0 95:21.0 96:52.0 99:117.0 100:1404.0 101:500.0 102:258.0 103:262.0 105:161.0 113:119.0 114:63.0 115:110.0 116:295.0 117:454.0 119:188.0 120:63.0 121:40.0 122:45.0 131:1530.0 132:103.0 133:2100.0 134:376.0 143:19.0 144:92.0 147:5888.0 148:433.0 149:305.0 152:37.0 154:11.0 158:171.0 160:45.0 161:81.0 164:29.0 167:17.0 173:76.0 174:1023.0 175:272.0 176:72.0 178:67.0 184:42.0 188:48.0 204:78.0 205:64.0 211:13.0 213:29.0 218:2826.0 219:556.0 220:208.0 221:31.0 224:31.0 229:15.0 231:22.0 237:16.0 240:7.0 248:256.0 249:114.0 250:61.0 256:21.0 257:46.0 259:31.0 260:6.0 261:16.0 263:24.0 265:54.0 266:30.0 268:16.0 270:38.0 275:9.0 276:83.0 277:42.0 283:37.0 288:12.0 290:10.0 291:27.0 292:411.0 293:171.0 294:35.0 298:33.0 305:24.0 307:55.0 320:685.0 321:241.0 324:12.0 325:14.0 326:17.0 328:29.0 331:20.0 335:38.0 345:15.0 350:18.0 354:21.0 365:13.0 366:45.0 368:34.0 373:17.0 382:11.0 390:43.0 398:28.0 415:20.0 422:14.0 431:12.0 432:28.0 441:23.0 446:19.0 448:13.0 453:13.0 465:17.0 467:30.0 472:13.0 477:58.0
alpha-ketoglutarate	507392	198	51	C00026	KPGXRSRHYNQIFN-UHFFFAOYSA-N	85:208.0 87:154.0 89:4657.0 90:84.0 91:201.0 94:49.0 98:155.0 99:133.0 101:112.0 102:113.0 103:234.0 110:90.0 112:1654.0 113:180.0 114:75.0 115:296.0 118:19.0 125:56.0 126:615.0 128:246.0 129:323.0 131:331.0 133:422.0 135:87.0 142:51.0 143:95.0 144:23.0 145:67.0 147:7768.0 148:1161.0 149:693.0 152:14.0 154:243.0 155:35.0 156:3139.0 157:398.0 158:205.0 159:36.0 160:14.0 161:16.0 163:100.0 170:1125.0 171:173.0 172:311.0 173:128.0 174:90.0 175:31.0 182:102.0 183:89.0 184:104.0 185:35.0 186:1020.0 187:139.0 190:35.0 198:3239.0 199:335.0 200:204.0 201:209.0 202:664.0 203:43.0 204:45.0 206:13.0 214:29.0 229:539.0 230:93.0 268:20.0 272:44.0 273:25.0 288:551.0 289:122.0 304:395.0 305:40.0 306:19.0 450:18.0 458:20.0
alpha-aminoadipic acid	573295	260	92136	C00956	OYIFNHCXNCRBQI-BYPYZUCNSA-N	85:5171.0 86:2872.0 87:1853.0 88:805.0 89:1528.0 90:266.0 91:249.0 92:126.0 93:125.0 94:122.0 95:131.0 96:1290.0 97:581.0 98:6263.0 99:3004.0 100:22245.0 101:4204.0 102:2216.0 103:6429.0 104:717.0 105:691.0 106:54.0 107:157.0 108:1397.0 109:428.0 110:436.0 111:454.0 112:1270.0 113:1070.0 114:2235.0 115:12931.0 116:5935.0 117:5889.0 118:1058.0 119:1156.0 120:208.0 122:78.0 123:104.0 124:144.0 125:179.0 126:937.0 127:557.0 128:31549.0 129:30721.0 130:6109.0 131:8806.0 132:3177.0 133:8926.0 134:1583.0 135:853.0 136:143.0 137:108.0 138:335.0 139:247.0 140:389.0 141:417.0 142:1245.0 143:1149.0 144:608.0 145:1036.0 146:530.0 147:27436.0 148:4964.0 149:5016.0 150:646.0 151:380.0 152:393.0 153:184.0 154:4064.0 155:1122.0 156:1304.0 157:503.0 158:518.0 159:432.0 160:371.0 161:299.0 162:62.0 163:1222.0 164:226.0 165:101.0 168:379.0 169:185.0 170:5037.0 171:939.0 172:1788.0 173:588.0 174:1444.0 175:415.0 176:206.0 177:230.0 178:39.0 180:118.0 182:1359.0 183:309.0 184:164.0 186:171.0 187:125.0 188:1005.0 189:837.0 190:389.0 191:648.0 192:113.0 193:131.0 195:68.0 196:103.0 198:72.0 199:85.0 200:232.0 201:86.0 202:855.0 203:2392.0 204:1099.0 205:2197.0 206:518.0 207:380.0 212:122.0 213:28.0 214:69.0 215:204.0 216:527.0 217:33533.0 218:10537.0 219:3896.0 220:810.0 221:980.0 222:241.0 226:118.0 228:951.0 229:192.0 230:237.0 231:162.0 232:178.0 233:93.0 235:84.0 236:78.0 237:90.0 238:133.0 239:135.0 240:147.0 241:92.0 242:190.0 243:328.0 244:7338.0 245:1748.0 246:767.0 247:236.0 248:68.0 249:88.0 250:65.0 251:26.0 254:93.0 255:43.0 256:72.0 258:92.0 259:513.0 260:36204.0 261:8808.0 262:3440.0 263:592.0 264:96.0 271:45.0 272:2405.0 273:672.0 274:278.0 276:21.0 277:88.0 278:43.0 279:61.0 286:81.0 287:148.0 288:533.0 289:228.0 290:114.0 291:622.0 292:210.0 293:128.0 301:59.0 307:241.0 308:91.0 319:259.0 320:103.0 321:68.0 329:23.0 333:39.0 334:390.0 335:141.0 336:76.0 345:40.0 361:198.0 362:1308.0 363:600.0 364:269.0 365:52.0 376:88.0 377:651.0 378:257.0 379:138.0 380:70.0 397:33.0 458:53.0 472:15.0 494:19.0
alanine	240378	116	5950	C00041	QNAYBMKLOCPYGJ-REOHCLBHSA-N	100:20.0 102:35.0 103:7.0 105:393.0 107:20.0 110:44.0 116:3880.0 117:340.0 118:84.0 120:13.0 126:14.0 128:4.0 134:27.0 146:134.0 147:348.0 156:28.0 174:36.0 190:79.0
adenosine-5-monophosphate	1038688	169	6083	C00020	UDMBCSSLTHHNCD-KQYNXXCUSA-N	89:44.0 90:17.0 95:28.0 99:134.0 100:1.0 101:125.0 103:17.0 109:23.0 111:98.0 113:1.0 114:17.0 115:10.0 121:48.0 125:109.0 129:374.0 133:166.0 137:3.0 140:48.0 141:68.0 142:69.0 143:116.0 147:698.0 151:31.0 153:46.0 156:6.0 157:17.0 158:16.0 162:7.0 164:3.0 165:144.0 169:2803.0 170:341.0 171:190.0 178:12.0 181:16.0 184:73.0 189:15.0 192:650.0 193:195.0 195:98.0 197:2.0 206:112.0 207:185.0 208:286.0 209:86.0 210:40.0 211:347.0 212:12.0 215:24.0 222:15.0 225:66.0 227:15.0 229:16.0 230:892.0 231:110.0 232:55.0 235:7.0 236:357.0 243:333.0 244:132.0 246:14.0 248:4.0 249:14.0 253:31.0 257:7.0 258:346.0 259:77.0 260:7.0 264:39.0 265:12.0 267:2.0 278:20.0 279:34.0 280:80.0 299:403.0 300:107.0 302:14.0 306:21.0 315:1318.0 316:252.0 317:143.0 322:71.0 328:10.0 337:111.0 350:20.0 355:65.0 361:2.0 366:2.0 371:8.0 372:6.0 373:40.0 376:25.0 382:101.0 383:3.0 384:4.0 387:59.0 389:15.0 401:12.0 404:12.0 413:4.0 446:1.0 463:8.0 466:11.0 467:8.0 476:12.0
adenosine	918039	236	60961	C00212	OIRDTQYFTABQOQ-KQYNXXCUSA-N	85:353.0 86:112.0 89:208.0 95:41.0 98:54.0 99:460.0 100:35.0 101:439.0 102:88.0 103:2553.0 104:236.0 105:110.0 109:159.0 111:217.0 113:236.0 115:473.0 116:284.0 117:469.0 119:106.0 120:28.0 126:71.0 129:719.0 130:43.0 131:300.0 132:124.0 133:869.0 134:103.0 135:182.0 136:60.0 137:23.0 138:121.0 139:38.0 142:46.0 143:329.0 144:32.0 145:58.0 147:1456.0 148:317.0 149:320.0 151:23.0 153:75.0 155:49.0 157:111.0 158:65.0 159:46.0 161:36.0 163:32.0 164:65.0 165:357.0 166:35.0 167:26.0 169:461.0 170:40.0 172:18.0 176:112.0 181:43.0 189:137.0 191:65.0 192:1613.0 193:207.0 204:44.0 206:352.0 207:149.0 208:920.0 209:168.0 210:27.0 217:1389.0 218:314.0 219:95.0 220:42.0 229:41.0 230:3166.0 231:750.0 232:335.0 236:3623.0 237:456.0 238:57.0 243:536.0 244:93.0 245:1467.0 246:353.0 247:72.0 248:32.0 258:110.0 259:221.0 260:57.0 264:155.0 265:52.0 278:42.0 279:85.0 280:312.0 281:57.0 293:25.0 294:12.0 296:16.0 306:174.0 320:51.0 321:27.0 322:106.0 324:30.0 334:84.0 346:24.0 348:71.0
adenine	646534	264	190	C00147	GFFGJBXGBJISGV-UHFFFAOYSA-N	85:258.0 92:26.0 93:169.0 98:13.0 99:241.0 100:98.0 102:99.0 104:48.0 110:149.0 111:262.0 112:6.0 116:64.0 122:1.0 124:60.0 126:21.0 129:21.0 130:276.0 137:10.0 138:43.0 139:12.0 144:218.0 148:39.0 149:1110.0 150:48.0 152:17.0 153:364.0 157:26.0 158:2.0 160:15.0 162:52.0 164:56.0 165:208.0 166:57.0 167:27.0 180:42.0 192:582.0 202:3.0 205:36.0 206:131.0 219:65.0 221:9.0 223:14.0 225:69.0 226:52.0 235:9.0 237:68.0 238:3.0 255:145.0 264:2576.0 265:565.0 266:248.0 278:7.0 279:415.0 280:50.0 282:57.0 292:9.0 293:27.0 309:145.0 425:12.0 447:1.0 470:29.0 481:9.0
5-methoxytryptamine	864466	174	1833	C05659	JTEJPPKMYBDEMY-UHFFFAOYSA-N	86:1203.0 87:181.0 88:92.0 90:42.0 92:34.0 95:29.0 100:628.0 101:65.0 102:70.0 105:49.0 110:34.0 112:50.0 115:39.0 117:67.0 118:56.0 121:41.0 124:29.0 130:92.0 131:54.0 132:79.0 135:54.0 150:31.0 155:19.0 158:46.0 159:57.0 172:30.0 174:4979.0 175:869.0 176:366.0 202:87.0 204:33.0 205:32.0 206:13.0 211:21.0 212:12.0 217:34.0 218:39.0 222:50.0 223:29.0 225:17.0 228:24.0 231:36.0 233:36.0 235:29.0 240:7.0 244:38.0 246:20.0 260:95.0 261:44.0 267:15.0 270:27.0 272:50.0 274:24.0 276:36.0 278:15.0 280:17.0 283:31.0 289:34.0 290:113.0 291:28.0 296:43.0 298:23.0 302:42.0 312:38.0 316:31.0 321:30.0 324:32.0 325:60.0 332:26.0 338:33.0 340:19.0 344:30.0 345:47.0 348:48.0 352:31.0 353:35.0 354:20.0 355:65.0 356:13.0 359:32.0 361:66.0 366:25.0 369:53.0 374:38.0 376:22.0 378:53.0 379:20.0 382:25.0 383:25.0 384:20.0 385:41.0 388:19.0 392:13.0 399:22.0 402:23.0 403:53.0 407:44.0 412:30.0 414:29.0 419:40.0 421:63.0 422:43.0 427:48.0 428:38.0 433:19.0 434:39.0 436:29.0 437:34.0 438:32.0 449:77.0 451:20.0 453:17.0 454:36.0 457:28.0 459:33.0 462:28.0 466:19.0 467:28.0 468:34.0 480:20.0 481:21.0 482:35.0 488:44.0 491:37.0 500:34.0
5-hydroxynorvaline NIST	494077	142	95562		CZWARROQQFCFJB-UHFFFAOYSA-N	85:2556.0 89:394.0 96:235.0 99:688.0 100:586.0 101:291.0 102:8.0 103:703.0 104:3.0 105:1.0 112:304.0 113:222.0 114:118.0 119:3.0 120:19.0 124:48.0 125:77.0 127:285.0 128:662.0 130:171.0 133:14.0 135:1.0 137:5.0 142:4928.0 143:260.0 144:192.0 145:1.0 147:690.0 154:5.0 156:20.0 158:115.0 163:1.0 168:42.0 169:3.0 170:144.0 171:345.0 172:40.0 177:3.0 186:57.0 189:2.0 190:1.0 191:6.0 204:3.0 205:41.0 207:3.0 214:157.0 216:502.0 218:351.0 219:5.0 222:2.0 232:2273.0 233:461.0 234:86.0 242:9.0 244:169.0 249:1.0 254:21.0 257:30.0 258:43.0 259:11.0 263:29.0 267:5.0 283:40.0 306:8.0 349:2.0
5'-deoxy-5'-methylthioadenosine	967036	236	439176	C00170	WUUGFSXJNOTRMR-IOSLPCCCSA-N	85:99.0 86:132.0 94:26.0 96:62.0 99:123.0 100:70.0 101:24.0 105:120.0 111:44.0 112:105.0 113:82.0 114:27.0 115:34.0 121:46.0 122:14.0 123:36.0 126:141.0 129:197.0 130:26.0 134:23.0 137:43.0 138:17.0 141:16.0 142:14.0 143:9.0 145:27.0 147:46.0 149:28.0 151:2.0 155:2.0 157:5.0 162:54.0 163:36.0 164:9.0 165:196.0 167:14.0 169:374.0 170:80.0 171:39.0 173:30.0 175:661.0 176:140.0 177:69.0 179:27.0 185:14.0 188:879.0 189:163.0 190:69.0 191:115.0 192:416.0 193:4.0 195:38.0 203:29.0 204:24.0 206:71.0 207:218.0 208:208.0 209:62.0 210:7.0 211:34.0 217:27.0 218:6.0 223:42.0 227:14.0 230:20.0 234:8.0 236:1235.0 237:221.0 238:8.0 241:12.0 245:58.0 246:10.0 249:71.0 251:23.0 254:19.0 257:6.0 266:12.0 274:15.0 277:2.0 278:6.0 281:58.0 283:29.0 288:12.0 291:3.0 292:1.0 295:10.0 298:11.0 299:10.0 321:10.0 327:34.0 328:31.0 341:25.0 342:1.0 346:2.0 351:5.0 360:1.0 363:17.0 365:3.0 373:10.0 375:7.0 376:2.0 389:9.0 401:3.0 406:26.0 414:16.0 416:1.0 427:14.0 429:6.0 430:3.0 439:12.0 447:19.0 451:18.0 452:7.0 454:9.0 455:10.0 457:13.0 475:8.0 487:1.0 488:6.0 491:13.0 492:8.0 493:5.0 494:28.0 498:10.0 500:28.0
4-hydroxybutyric acid	325027	233	10413	C00989	SJZRECIVHVDYJC-UHFFFAOYSA-N	85:1473.0 86:1030.0 88:1141.0 90:78.0 97:88.0 99:1509.0 100:534.0 101:1470.0 102:152.0 103:1274.0 104:135.0 105:287.0 109:555.0 110:127.0 111:131.0 113:83.0 115:915.0 116:653.0 117:10011.0 118:922.0 119:717.0 129:821.0 130:174.0 131:930.0 132:466.0 133:1873.0 134:148.0 143:2878.0 144:298.0 147:42121.0 148:6583.0 149:3200.0 150:406.0 151:85.0 157:102.0 187:41.0 192:99.0 204:836.0 205:197.0 222:17.0 233:4427.0 234:653.0 235:99.0 240:17.0 253:16.0 282:37.0 304:23.0 307:32.0 340:19.0 350:18.0 403:16.0 411:20.0 431:18.0 459:15.0 463:24.0 494:12.0 498:19.0
4-aminobutyric acid	488730	304	119	C00334	BTCSSZJGUNDROE-UHFFFAOYSA-N	85:2931.0 86:36127.0 88:1868.0 89:824.0 90:367.0 91:21.0 92:27.0 93:383.0 94:61.0 95:474.0 96:289.0 97:896.0 98:1926.0 99:2673.0 100:23284.0 101:4921.0 102:4701.0 103:1487.0 104:675.0 105:715.0 106:24.0 107:184.0 108:203.0 109:406.0 110:716.0 111:335.0 112:2089.0 113:1884.0 114:3527.0 115:3212.0 116:3300.0 117:5040.0 118:1020.0 119:1376.0 120:195.0 121:54.0 122:39.0 123:55.0 124:233.0 125:201.0 126:695.0 127:750.0 128:1904.0 129:2479.0 130:8748.0 131:8086.0 132:2534.0 133:10377.0 134:1719.0 135:870.0 136:287.0 137:75.0 138:111.0 139:163.0 140:2627.0 141:840.0 142:9851.0 143:11539.0 144:2963.0 145:1333.0 146:4278.0 147:64119.0 148:10687.0 149:6221.0 150:736.0 151:258.0 152:20.0 153:184.0 154:376.0 155:175.0 157:599.0 158:3264.0 159:640.0 160:649.0 161:355.0 162:92.0 164:120.0 165:15.0 166:19.0 168:48.0 169:168.0 170:650.0 171:1117.0 172:5187.0 173:1311.0 174:125497.0 175:23155.0 176:10451.0 177:1324.0 178:203.0 180:107.0 182:126.0 183:582.0 184:249.0 185:169.0 186:1005.0 187:500.0 188:204.0 189:23.0 190:114.0 191:158.0 192:46.0 193:38.0 195:38.0 198:129.0 199:12.0 200:757.0 201:218.0 202:70.0 203:55.0 204:346.0 205:112.0 206:143.0 207:132.0 208:32.0 209:45.0 211:62.0 212:18.0 213:85.0 214:2330.0 215:446.0 216:8413.0 217:1722.0 218:833.0 219:855.0 220:154.0 221:494.0 222:331.0 223:139.0 224:65.0 225:52.0 226:139.0 228:142.0 229:5.0 230:674.0 231:271.0 232:431.0 234:73.0 235:7.0 236:154.0 237:484.0 238:156.0 239:41.0 241:7.0 242:12.0 244:81.0 246:3528.0 247:734.0 248:332.0 249:37.0 250:7.0 252:51.0 254:11.0 256:13.0 264:45.0 268:57.0 273:3.0 275:67.0 276:215.0 278:14.0 279:44.0 281:6.0 283:102.0 288:175.0 289:6.0 294:65.0 295:66.0 297:31.0 299:116.0 300:61.0 302:34.0 303:76.0 304:15710.0 305:4628.0 306:2240.0 307:385.0 308:148.0 314:97.0 318:5.0 323:19.0 325:31.0 326:4.0 341:50.0 342:25.0 343:26.0 345:2.0 351:61.0 352:28.0 355:53.0 371:319.0 372:88.0 394:11.0 449:2.0 454:8.0 475:13.0 483:13.0 487:14.0
3-phosphoglycerate	610734	227	724	C00597	OSJPPGNTCRNQQC-UHFFFAOYSA-N	85:3431.0 86:914.0 87:3880.0 88:915.0 89:5026.0 90:691.0 91:1326.0 92:1132.0 93:2666.0 94:226.0 95:1037.0 96:384.0 97:379.0 98:1535.0 99:3192.0 100:1292.0 101:64790.0 102:7687.0 103:9445.0 104:1320.0 105:3744.0 106:1380.0 107:1485.0 108:512.0 109:573.0 110:30.0 111:263.0 112:119.0 113:943.0 114:479.0 115:8290.0 116:19606.0 117:11090.0 118:1967.0 119:6002.0 120:1081.0 121:3497.0 122:403.0 123:1251.0 124:178.0 125:236.0 126:73.0 127:41.0 128:291.0 129:3967.0 130:558.0 131:12951.0 132:2494.0 133:54262.0 134:7576.0 135:16069.0 136:1794.0 137:5544.0 138:687.0 139:701.0 140:123.0 141:230.0 142:538.0 143:24022.0 144:3549.0 145:3505.0 146:471.0 147:146921.0 148:23210.0 149:14851.0 150:1545.0 151:5411.0 152:651.0 153:1612.0 154:389.0 155:421.0 156:516.0 157:411.0 158:116.0 159:668.0 160:122.0 161:1066.0 162:176.0 163:1771.0 164:307.0 165:1867.0 166:382.0 167:1721.0 168:341.0 169:377.0 170:476.0 171:370.0 172:134.0 173:407.0 174:160.0 175:943.0 176:281.0 177:1666.0 178:406.0 179:2193.0 180:473.0 181:8252.0 182:1278.0 183:3628.0 184:506.0 185:509.0 186:32.0 187:153.0 188:122.0 189:11544.0 190:2388.0 191:9366.0 192:2062.0 193:10222.0 194:1993.0 195:9106.0 196:1768.0 197:3451.0 198:897.0 199:566.0 200:160.0 201:400.0 202:122.0 203:462.0 204:567.0 205:2240.0 206:516.0 207:18348.0 208:3898.0 209:3507.0 210:1170.0 211:73744.0 212:11992.0 213:6866.0 214:1244.0 215:978.0 216:520.0 217:39956.0 218:7967.0 219:4240.0 220:780.0 221:1394.0 222:480.0 223:553.0 224:262.0 225:12456.0 226:2994.0 227:68254.0 228:11058.0 229:5812.0 230:759.0 231:1114.0 232:298.0 233:818.0 234:286.0 235:21.0 236:38.0 237:261.0 238:63.0 239:247.0 240:126.0 241:907.0 242:396.0 243:2965.0 244:665.0 245:163.0 246:29.0 247:29.0 249:118.0 250:7.0 251:144.0 252:72.0 253:3314.0 254:757.0 255:1966.0 256:515.0 257:332.0 258:140.0 259:4.0 260:44.0 261:16.0 263:53.0 264:1.0 265:79.0 266:2.0 267:665.0 268:540.0 269:2615.0 270:671.0 271:750.0 272:145.0 273:80.0 274:39.0 275:3.0 276:43.0 277:6.0 278:7.0 279:22.0 280:32.0 281:92.0 282:32.0 283:2780.0 284:913.0 285:7450.0 286:1867.0 287:1127.0 288:187.0 289:144.0 290:52.0 291:30.0 292:96.0 293:36.0 294:47.0 295:223.0 296:88.0 297:221.0 298:1928.0 299:85234.0 300:22753.0 301:12522.0 302:2472.0 303:698.0 304:113.0 305:166.0 306:102.0 307:244.0 308:129.0 309:164.0 310:92.0 311:215.0 312:146.0 313:1205.0 314:1002.0 315:28977.0 316:7722.0 317:5227.0 318:1037.0 319:461.0 320:92.0 321:88.0 322:21.0 323:39.0 324:13.0 325:35.0 327:679.0 328:1170.0 329:511.0 330:209.0 331:49.0 332:39.0 333:47.0 334:45.0 335:17.0 336:42.0 337:40.0 338:4.0 339:6.0 340:111.0 341:7475.0 342:2619.0 343:1349.0 344:347.0 345:92.0 346:45.0 347:57.0 348:55.0 349:92.0 350:77.0 351:112.0 352:53.0 353:79.0 354:16.0 355:159.0 356:1163.0 357:45421.0 358:13394.0 359:6958.0 360:1429.0 361:514.0 362:38.0 363:70.0 364:35.0 365:33.0 366:24.0 368:26.0 369:1531.0 370:419.0 371:772.0 372:310.0 373:1150.0 374:470.0 375:244.0 376:94.0 377:44.0 378:97.0 379:40.0 380:31.0 381:48.0 382:16.0 383:75.0 384:171.0 385:121.0 386:1147.0 387:20424.0 388:7548.0 389:6077.0 390:1689.0 391:758.0 392:115.0 393:110.0 394:85.0 395:43.0 396:27.0 399:20.0 401:26.0 404:43.0 406:15.0 407:2.0 408:2.0 409:61.0 410:33.0 411:50.0 412:29.0 413:38.0 414:58.0 415:1391.0 416:599.0 417:279.0 418:57.0 419:17.0 424:26.0 425:44.0 426:41.0 427:47.0 428:20.0 429:68.0 430:69.0 431:1629.0 432:592.0 433:288.0 434:37.0 441:6.0 443:8.0 444:81.0 445:20.0 447:2.0 453:9.0 456:4.0 458:555.0 459:9535.0 460:3690.0 461:2087.0 462:484.0 463:153.0 464:20.0 475:3.0 477:9.0 481:9.0 485:5.0 491:5.0 496:10.0 499:13.0
3-hydroxybutyric acid	278829	191	92135	C01089	WHBMMWSBFZVSSR-GSVOUGTGSA-N	85:450.0 87:771.0 88:5166.0 89:671.0 90:145.0 94:224.0 95:75.0 97:109.0 98:70.0 99:1234.0 101:2196.0 102:582.0 103:2032.0 105:352.0 109:157.0 113:55.0 115:2782.0 116:646.0 117:17448.0 118:1693.0 119:885.0 129:133.0 130:3251.0 131:2461.0 132:429.0 133:4316.0 134:935.0 135:236.0 136:26.0 139:19.0 141:18.0 142:263.0 143:1572.0 144:186.0 145:164.0 147:38986.0 148:6470.0 149:3551.0 150:327.0 151:91.0 157:79.0 158:121.0 159:51.0 161:46.0 162:28.0 163:78.0 167:15.0 173:27.0 175:66.0 176:15.0 177:926.0 178:175.0 179:84.0 182:29.0 185:19.0 189:691.0 190:166.0 191:7197.0 192:1064.0 193:399.0 194:65.0 195:26.0 196:20.0 197:18.0 198:17.0 199:42.0 203:31.0 204:421.0 205:179.0 206:57.0 209:49.0 210:17.0 213:20.0 214:14.0 216:36.0 217:168.0 218:245.0 219:77.0 220:52.0 221:26.0 224:24.0 225:13.0 228:17.0 231:54.0 233:2391.0 234:505.0 235:151.0 236:32.0 244:14.0 247:40.0 248:25.0 249:28.0 258:17.0 276:15.0 278:17.0 282:36.0 283:16.0 285:22.0 287:22.0 290:24.0 291:26.0 295:19.0 296:19.0 298:19.0 307:17.0 309:21.0 315:12.0 316:16.0 317:16.0 330:30.0 335:20.0 345:16.0 348:20.0 368:13.0 370:20.0 376:20.0 378:16.0 381:13.0 395:16.0 398:16.0 402:13.0 405:29.0 408:22.0 411:18.0 428:16.0 433:13.0 436:37.0 437:16.0 438:32.0 439:13.0 440:13.0 442:12.0 445:14.0 448:14.0 449:13.0 452:24.0 453:16.0 454:13.0 455:23.0 456:21.0 457:18.0 458:22.0 459:27.0 461:17.0 466:19.0 467:23.0 469:31.0 478:22.0 481:21.0 483:31.0 484:16.0 490:23.0 491:25.0 492:31.0 494:25.0 496:21.0 498:13.0 500:22.0
3-arylcarbonyl-alanine NIST	826372	323				86:1766.0 87:861.0 88:231.0 89:1083.0 90:286.0 92:510.0 93:300.0 94:247.0 96:104.0 97:333.0 98:618.0 100:6422.0 101:1461.0 102:1302.0 103:1638.0 104:895.0 105:709.0 107:1905.0 108:734.0 109:740.0 110:154.0 111:395.0 114:2212.0 115:1577.0 116:884.0 118:291.0 119:658.0 120:507.0 121:434.0 122:388.0 123:16.0 124:73.0 125:237.0 128:256.0 130:2164.0 131:1937.0 132:1377.0 133:1929.0 134:1293.0 135:2066.0 136:6019.0 137:2222.0 138:522.0 140:84.0 142:327.0 144:530.0 146:839.0 147:6648.0 148:1378.0 149:1295.0 150:2381.0 151:717.0 152:718.0 153:190.0 159:836.0 160:513.0 161:686.0 162:1624.0 163:825.0 164:4476.0 165:1687.0 166:2317.0 167:749.0 168:80.0 170:215.0 172:515.0 174:1575.0 175:533.0 176:493.0 177:77.0 178:891.0 179:447.0 181:1235.0 182:382.0 186:223.0 187:139.0 188:569.0 189:314.0 190:3630.0 191:1346.0 192:3455.0 193:829.0 194:283.0 201:95.0 202:1519.0 203:624.0 204:455.0 205:123.0 206:799.0 208:36596.0 209:10198.0 210:1826.0 211:608.0 213:32.0 214:15.0 215:91.0 216:259.0 217:1044.0 218:6405.0 219:2088.0 220:950.0 222:43.0 223:2964.0 224:2029.0 225:282.0 226:58.0 228:93.0 229:5.0 231:91.0 232:2305.0 233:2212.0 234:4032.0 235:1508.0 236:221.0 237:148.0 238:134.0 240:40.0 242:17.0 243:202.0 244:130.0 245:134.0 246:299.0 247:22.0 248:61.0 249:282.0 250:196.0 251:483.0 252:309.0 255:51.0 258:14.0 259:4.0 260:32.0 261:78.0 262:140.0 264:270.0 266:120.0 273:53.0 274:40.0 275:21.0 277:75.0 280:3561.0 281:1745.0 282:346.0 289:99.0 290:1077.0 291:393.0 292:362.0 293:31.0 298:99.0 303:54.0 304:81.0 305:533.0 306:4833.0 307:2679.0 308:1010.0 309:234.0 316:93.0 317:164.0 318:86.0 319:155.0 320:120.0 321:224.0 322:245.0 323:5437.0 324:3518.0 325:730.0 330:8.0 333:249.0 334:153.0 335:302.0 336:369.0 337:69.0 349:46.0 350:1390.0 351:1192.0 352:397.0 353:39.0 354:14.0 366:12.0 368:34.0 378:10.0 379:26.0 392:10.0 393:1.0 394:2.0 396:40.0 397:25.0 401:10.0 404:5.0 405:10.0 406:17.0 407:41.0 408:168.0 409:128.0 411:78.0 412:35.0 420:3.0 422:120.0 423:327.0 424:194.0 425:149.0 426:27.0 435:5.0 436:3.0 437:1.0 438:6.0 439:64.0 440:572.0 441:446.0 442:159.0 443:47.0 445:32.0 448:15.0 455:1.0 461:18.0 462:28.0 463:8.0 466:3.0 470:18.0 475:3.0 476:4.0 478:13.0 480:3.0 481:4.0 482:7.0 483:46.0 487:6.0 489:9.0 493:7.0 498:2.0
3-aminoisobutyric acid	309837	102	64956	C05145	QCHPKSFMDHPSNR-UHFFFAOYSA-N	85:1011.0 86:1106.0 87:43.0 88:268.0 92:7.0 95:929.0 98:283.0 99:453.0 100:470.0 101:495.0 102:18966.0 103:1967.0 104:794.0 105:126.0 107:32.0 110:167.0 112:59.0 113:388.0 114:529.0 115:1463.0 116:356.0 117:661.0 118:53.0 128:34.0 129:195.0 130:1046.0 131:6450.0 132:1141.0 133:780.0 134:21.0 142:82.0 143:147.0 144:13.0 146:151.0 147:9196.0 148:1484.0 149:882.0 150:44.0 157:66.0 158:10.0 160:11.0 163:28.0 170:30.0 171:204.0 172:67.0 173:41.0 174:49.0 176:1719.0 177:186.0 178:97.0 184:62.0 185:40.0 189:31.0 203:153.0 204:247.0 205:174.0 218:897.0 219:41.0 220:1.0 232:292.0 233:62.0 245:280.0 246:3.0 247:593.0 248:99.0 261:33.0 262:63.0
2-picolinic acid	383668	180	1018	C10164	SIOXPEMLGUPBBT-UHFFFAOYSA-N	86:84.0 92:84.0 93:239.0 95:84.0 106:547.0 108:158.0 109:135.0 115:87.0 120:119.0 122:176.0 124:29.0 125:35.0 128:45.0 136:2525.0 137:206.0 138:56.0 142:41.0 148:162.0 150:356.0 151:110.0 152:531.0 153:126.0 157:71.0 166:36.0 167:140.0 180:3764.0 181:391.0 182:142.0 204:31.0 219:28.0 226:18.0 232:21.0 257:32.0 267:68.0 287:53.0 288:18.0 289:25.0 293:23.0 294:25.0 298:27.0 322:15.0 332:14.0 472:15.0 487:14.0
2-hydroxyglutaric acid	506306	247	43	C02630	HWXBTNAVRSUOJR-UHFFFAOYSA-N	85:987.0 86:115.0 99:30.0 101:119.0 103:121.0 105:91.0 115:9.0 116:84.0 117:39.0 129:3826.0 130:487.0 131:370.0 132:6.0 133:412.0 134:38.0 146:11.0 147:1685.0 148:252.0 149:537.0 150:24.0 157:1113.0 158:97.0 159:129.0 163:13.0 172:4.0 184:12.0 203:612.0 204:140.0 217:9.0 218:20.0 231:219.0 247:1048.0 248:174.0 249:17.0 349:124.0 350:3.0 354:11.0 477:11.0 479:1.0
2'-deoxyguanosine	959764	280	187790	C00330	YKBGVTZYEHREMT-KVQBGUIXSA-N	85:251.0 86:217.0 87:181.0 89:341.0 90:63.0 92:102.0 96:159.0 98:100.0 99:1237.0 100:514.0 101:1098.0 103:6289.0 104:448.0 110:102.0 111:581.0 112:89.0 113:464.0 114:157.0 115:340.0 116:126.0 117:1220.0 118:188.0 124:39.0 125:158.0 126:91.0 127:438.0 128:143.0 130:126.0 131:822.0 132:312.0 133:841.0 134:272.0 135:174.0 136:58.0 137:33.0 138:151.0 140:13.0 141:70.0 142:73.0 143:337.0 144:91.0 145:262.0 146:397.0 147:3183.0 148:333.0 149:368.0 150:59.0 152:58.0 153:40.0 155:1298.0 156:250.0 157:437.0 158:349.0 164:11.0 165:287.0 166:671.0 167:85.0 168:88.0 169:1205.0 170:1102.0 171:890.0 172:191.0 173:153.0 174:73.0 175:56.0 177:68.0 178:20.0 180:110.0 181:60.0 182:54.0 183:20.0 184:28.0 188:23.0 189:333.0 190:282.0 191:201.0 192:132.0 193:70.0 194:69.0 195:36.0 197:17.0 198:115.0 199:62.0 206:105.0 210:31.0 212:52.0 214:22.0 216:17.0 217:259.0 218:81.0 219:100.0 220:48.0 222:69.0 223:95.0 224:32.0 225:32.0 231:26.0 232:84.0 233:36.0 234:56.0 236:49.0 237:38.0 238:169.0 239:7.0 240:25.0 244:23.0 246:41.0 248:33.0 249:29.0 250:77.0 251:50.0 258:36.0 264:657.0 265:173.0 266:102.0 272:17.0 278:156.0 279:321.0 280:8938.0 281:2785.0 282:1033.0 283:171.0 284:56.0 288:30.0 289:22.0 290:52.0 291:75.0 293:34.0 294:373.0 295:4457.0 296:1478.0 297:483.0 298:105.0 306:548.0 307:227.0 308:108.0 309:39.0 311:7.0 312:6.0 313:25.0 317:21.0 319:46.0 320:69.0 321:97.0 322:212.0 323:114.0 324:393.0 325:164.0 326:47.0 330:20.0 332:8.0 335:37.0 336:10.0 337:24.0 341:70.0 350:10.0 352:42.0 353:43.0 358:48.0 369:35.0 371:25.0 376:35.0 379:15.0 381:29.0 393:28.0 394:38.0 395:56.0 396:14.0 397:17.0 402:27.0 411:20.0 413:17.0 414:15.0 415:15.0 416:19.0 417:12.0 418:18.0 424:37.0 425:52.0 426:11.0 431:29.0 432:9.0 435:17.0 438:22.0 441:17.0 442:10.0 450:16.0 452:24.0 459:19.0 461:22.0 463:32.0 466:15.0 468:19.0 470:15.0 476:31.0 479:10.0 481:19.0 482:14.0 484:8.0 487:5.0 488:7.0 489:18.0 493:29.0 499:10.0
2-aminobutyric acid	285825	130	6657	C02721	QWCKQJZIFLGMSD-UHFFFAOYSA-N	85:2349.0 86:7340.0 87:2626.0 88:1175.0 89:967.0 93:154.0 94:231.0 95:643.0 96:816.0 98:6012.0 99:1182.0 100:17704.0 101:5509.0 102:2953.0 103:8799.0 104:770.0 105:1178.0 107:62.0 109:384.0 111:91.0 112:296.0 113:378.0 114:7166.0 115:3812.0 116:1978.0 117:3932.0 118:356.0 119:558.0 120:162.0 126:773.0 128:1855.0 129:1466.0 130:243176.0 131:34789.0 132:12476.0 133:8893.0 134:1271.0 135:699.0 136:84.0 142:5833.0 143:972.0 144:647.0 145:233.0 146:492.0 147:41839.0 148:6784.0 149:3728.0 150:408.0 151:77.0 158:882.0 159:122.0 160:303.0 163:230.0 172:112.0 174:423.0 175:226.0 187:83.0 188:296.0 198:43.0 202:188.0 204:9006.0 205:2665.0 206:933.0 210:65.0 214:111.0 216:144.0 217:124.0 218:3427.0 219:663.0 220:181.0 232:1389.0 233:341.0 234:89.0 249:77.0 250:59.0 263:33.0 297:32.0 306:66.0 311:39.0 312:54.0 316:51.0 322:53.0 323:51.0 324:44.0 329:42.0 332:48.0 336:52.0 344:46.0 345:45.0 350:54.0 361:40.0 375:43.0 392:52.0 395:46.0 397:36.0 400:53.0 404:32.0 425:46.0 428:52.0 449:54.0 453:40.0 455:62.0 461:33.0
2,6-diaminopimelic acid	686035	200	865		GMKMEZVLHJARHF-UHFFFAOYSA-N	86:650.0 90:154.0 96:107.0 97:67.0 98:89.0 99:196.0 100:2211.0 102:795.0 107:185.0 108:159.0 109:165.0 110:472.0 111:139.0 113:71.0 114:584.0 115:245.0 117:308.0 122:203.0 125:42.0 126:1004.0 128:5835.0 129:1002.0 130:287.0 131:610.0 133:758.0 134:76.0 140:163.0 142:619.0 143:229.0 144:338.0 146:199.0 147:3426.0 148:745.0 154:766.0 155:977.0 160:71.0 166:60.0 170:89.0 171:393.0 172:253.0 177:34.0 180:47.0 181:954.0 182:1198.0 183:180.0 184:666.0 185:38.0 188:158.0 190:138.0 191:164.0 198:23.0 200:9711.0 201:1059.0 202:260.0 205:57.0 214:72.0 218:324.0 219:244.0 222:64.0 228:98.0 230:126.0 250:28.0 253:33.0 255:69.0 270:42.0 271:294.0 272:5118.0 273:915.0 274:338.0 299:50.0 314:51.0 374:103.0 375:27.0 414:53.0 463:28.0 464:37.0 465:56.0 478:101.0 479:38.0 500:35.0
2,5-dihydroxypyrazine NIST	397526	241	23368901		USHRADXTTYICIJ-UHFFFAOYSA-N	85:168.0 86:172.0 87:115.0 93:14.0 97:710.0 98:27.0 100:66.0 108:4.0 109:15.0 111:179.0 113:419.0 114:172.0 115:562.0 127:101.0 128:126.0 129:169.0 130:13.0 140:38.0 144:10.0 145:499.0 146:11.0 167:155.0 168:17.0 172:5.0 174:1.0 177:4.0 182:157.0 183:31.0 197:1.0 211:11.0 213:6.0 215:3.0 241:1811.0 242:397.0 243:132.0 255:138.0 256:387.0 257:73.0 258:12.0 302:5.0 311:2.0 328:1.0 337:1.0 395:8.0 406:4.0 455:3.0 465:4.0
2,3-dihydroxybutanoic acid NIST	384796	292	250402		LOUGYXZSURQALL-UHFFFAOYSA-N	87:433.0 88:146.0 89:211.0 95:50.0 101:566.0 102:5460.0 103:1435.0 106:74.0 107:123.0 108:62.0 110:72.0 115:2014.0 116:220.0 117:16374.0 118:1491.0 119:1168.0 123:31.0 124:14.0 129:1092.0 130:2991.0 131:2301.0 132:1136.0 133:5833.0 136:86.0 137:44.0 139:22.0 143:92.0 147:7382.0 148:1170.0 149:1275.0 150:167.0 151:189.0 161:37.0 162:19.0 163:129.0 175:52.0 177:157.0 178:19.0 179:13.0 180:15.0 183:69.0 185:35.0 186:47.0 187:24.0 191:179.0 194:29.0 201:23.0 202:56.0 203:1254.0 204:756.0 205:341.0 207:107.0 213:38.0 215:32.0 216:22.0 217:51.0 218:37.0 219:149.0 220:1438.0 221:577.0 222:200.0 223:85.0 224:27.0 226:20.0 227:65.0 231:145.0 232:34.0 234:23.0 237:26.0 240:14.0 244:28.0 245:20.0 247:27.0 249:20.0 265:41.0 277:67.0 279:7.0 283:21.0 287:42.0 288:19.0 292:2186.0 293:773.0 294:361.0 295:113.0 296:22.0 297:16.0 306:24.0 318:18.0 320:31.0 321:122.0 323:31.0 325:19.0 333:15.0 337:25.0 357:36.0 359:15.0 363:19.0 364:24.0 375:15.0 384:14.0 388:20.0 397:15.0 399:14.0 409:17.0 413:24.0 418:28.0 437:17.0 444:17.0 487:13.0 493:21.0 495:23.0 497:15.0
1-kestose	1123027	361	440080	C03661	VAWYEUIPHLMNNF-OESPXIITSA-N	85:82.0 86:7.0 87:73.0 88:49.0 89:205.0 90:6.0 91:36.0 92:11.0 93:9.0 94:6.0 95:27.0 96:65.0 97:71.0 98:15.0 99:87.0 100:11.0 101:252.0 102:170.0 103:4097.0 104:359.0 105:175.0 106:23.0 107:40.0 108:5.0 109:193.0 110:14.0 111:55.0 112:15.0 113:139.0 114:34.0 115:149.0 116:95.0 117:736.0 118:77.0 119:85.0 120:6.0 121:16.0 122:12.0 123:22.0 124:13.0 125:21.0 126:24.0 127:99.0 128:17.0 129:2764.0 130:381.0 131:365.0 132:52.0 133:541.0 134:76.0 135:54.0 136:32.0 137:16.0 138:9.0 139:63.0 140:34.0 141:109.0 142:173.0 143:462.0 144:72.0 145:132.0 146:24.0 147:2852.0 148:504.0 149:388.0 150:36.0 151:40.0 152:3.0 153:63.0 154:83.0 155:297.0 156:64.0 157:432.0 158:64.0 159:63.0 160:6.0 161:58.0 162:20.0 163:52.0 164:8.0 165:15.0 166:5.0 167:32.0 168:5.0 169:2199.0 170:318.0 171:175.0 172:28.0 173:137.0 174:31.0 175:76.0 176:13.0 177:47.0 178:15.0 179:11.0 180:18.0 181:61.0 182:17.0 183:177.0 184:45.0 185:75.0 186:16.0 187:23.0 188:6.0 189:390.0 190:88.0 191:825.0 192:130.0 193:45.0 194:39.0 195:11.0 196:9.0 197:33.0 198:11.0 199:80.0 200:3.0 201:77.0 202:1.0 203:110.0 204:487.0 205:275.0 206:42.0 207:91.0 208:52.0 209:55.0 210:18.0 212:15.0 213:21.0 214:15.0 215:184.0 216:62.0 217:6037.0 218:1228.0 219:541.0 220:116.0 221:129.0 222:35.0 223:33.0 224:19.0 225:19.0 226:11.0 227:35.0 228:30.0 229:165.0 230:531.0 231:268.0 232:92.0 233:126.0 234:43.0 235:16.0 236:14.0 237:9.0 238:16.0 239:30.0 240:1.0 241:50.0 242:11.0 243:591.0 244:172.0 245:175.0 246:62.0 247:62.0 248:14.0 249:24.0 250:21.0 251:36.0 252:6.0 253:14.0 254:4.0 255:60.0 256:40.0 257:231.0 258:57.0 259:135.0 260:37.0 261:25.0 262:37.0 263:27.0 264:7.0 265:31.0 266:24.0 268:12.0 269:2.0 270:6.0 271:758.0 272:177.0 273:152.0 274:50.0 275:35.0 276:28.0 277:27.0 278:16.0 279:21.0 280:5.0 281:12.0 282:8.0 283:30.0 284:7.0 285:31.0 286:9.0 287:15.0 288:9.0 289:35.0 290:26.0 291:78.0 292:38.0 293:24.0 294:18.0 295:10.0 296:20.0 297:9.0 298:7.0 299:13.0 300:4.0 301:15.0 302:22.0 303:13.0 304:21.0 305:110.0 306:34.0 307:35.0 308:18.0 309:8.0 310:9.0 311:13.0 312:12.0 313:20.0 314:13.0 315:25.0 316:8.0 317:46.0 318:21.0 319:202.0 320:113.0 321:59.0 322:26.0 323:7.0 324:2.0 325:13.0 326:3.0 327:28.0 328:10.0 329:10.0 330:3.0 331:113.0 332:71.0 333:35.0 334:28.0 335:18.0 336:20.0 337:23.0 338:8.0 339:13.0 340:20.0 341:19.0 342:22.0 343:15.0 344:13.0 345:29.0 346:38.0 347:24.0 348:15.0 349:6.0 350:16.0 352:18.0 353:6.0 354:3.0 355:12.0 356:5.0 357:9.0 358:1.0 359:15.0 360:197.0 361:3314.0 362:1293.0 363:560.0 364:160.0 365:42.0 366:8.0 367:12.0 368:3.0 369:24.0 370:15.0 371:14.0 372:17.0 373:4.0 374:19.0 375:8.0 376:3.0 377:10.0 378:11.0 379:27.0 380:8.0 381:6.0 382:7.0 383:3.0 384:16.0 385:25.0 386:8.0 387:22.0 388:17.0 389:4.0 390:9.0 391:6.0 392:5.0 393:12.0 394:6.0 397:2.0 399:13.0 400:6.0 401:25.0 402:17.0 403:36.0 404:9.0 405:5.0 406:1.0 407:28.0 408:14.0 409:10.0 410:3.0 411:11.0 412:17.0 413:5.0 414:11.0 416:5.0 417:15.0 418:11.0 420:17.0 421:29.0 422:7.0 423:3.0 424:18.0 425:18.0 426:14.0 427:4.0 428:4.0 429:31.0 430:18.0 431:6.0 432:19.0 433:8.0 434:19.0 435:20.0 436:76.0 437:442.0 438:232.0 439:130.0 440:47.0 441:33.0 442:18.0 443:6.0 444:5.0 445:12.0 446:19.0 447:8.0 448:13.0 449:15.0 450:63.0 451:343.0 452:198.0 453:118.0 454:44.0 455:15.0 456:21.0 457:10.0 459:29.0 461:25.0 462:12.0 463:12.0 464:1.0 465:3.0 466:14.0 467:2.0 468:5.0 469:16.0 470:7.0 471:15.0 472:8.0 473:3.0 475:30.0 476:3.0 477:3.0 478:2.0 479:7.0 480:7.0 481:5.0 482:4.0 483:6.0 484:7.0 485:10.0 486:15.0 487:3.0 488:6.0 489:5.0 490:8.0 491:6.0 492:16.0 494:5.0 495:12.0 496:9.0 497:6.0 498:6.0 500:19.0
1,2,4-benzenetriol	521803	239	10787	C02814	GGNQRNBDZQJCCN-UHFFFAOYSA-N	85:1133.0 87:801.0 88:613.0 89:323.0 90:201.0 91:4251.0 92:550.0 93:2640.0 94:75.0 95:856.0 96:293.0 97:2058.0 98:1945.0 99:1192.0 102:257.0 103:4006.0 104:998.0 105:3856.0 106:458.0 107:1359.0 108:659.0 109:1498.0 110:602.0 111:733.0 112:2965.0 113:841.0 114:144.0 115:1465.0 116:550.0 117:1017.0 118:106.0 119:3737.0 120:807.0 121:962.0 122:372.0 123:430.0 124:258.0 126:4.0 130:103.0 131:2962.0 132:707.0 133:11164.0 134:1658.0 135:2676.0 136:999.0 137:3279.0 138:628.0 139:221.0 140:189.0 141:210.0 142:8.0 143:632.0 144:75.0 145:257.0 147:10517.0 148:2074.0 149:3755.0 150:733.0 151:1358.0 152:598.0 153:1363.0 154:225.0 156:223.0 157:633.0 158:183.0 160:222.0 161:514.0 162:228.0 163:684.0 164:274.0 165:1489.0 166:466.0 167:865.0 168:61.0 172:177.0 175:19.0 176:7.0 177:842.0 178:319.0 179:5083.0 180:1099.0 181:1504.0 182:381.0 183:2772.0 184:688.0 185:58.0 186:86.0 189:117.0 191:282.0 192:6.0 193:1828.0 194:280.0 195:753.0 196:890.0 197:325.0 198:47.0 200:16.0 202:52.0 205:187.0 207:444.0 208:597.0 209:1388.0 210:789.0 211:7927.0 212:2114.0 213:1029.0 214:70.0 217:2080.0 218:644.0 219:108.0 221:23.0 222:96.0 223:1009.0 224:636.0 225:320.0 226:126.0 227:125.0 228:225.0 230:134.0 231:73.0 232:88.0 233:100.0 234:86.0 236:26.0 237:947.0 238:521.0 239:60960.0 240:13014.0 241:5690.0 242:797.0 243:263.0 244:148.0 248:35.0 249:188.0 250:40.0 251:303.0 252:338.0 253:686.0 254:6795.0 255:1578.0 256:694.0 257:224.0 259:42.0 260:280.0 261:74.0 263:48.0 267:637.0 268:299.0 269:463.0 270:244.0 271:56.0 272:52.0 275:3.0 276:8.0 277:34.0 278:8.0 281:262.0 282:139.0 283:282.0 288:3.0 289:36.0 290:38.0 293:54.0 296:14.0 297:116.0 300:240.0 301:95.0 302:348.0 303:144.0 304:46.0 305:346.0 306:96.0 309:22.0 310:56.0 311:357.0 312:183.0 313:2.0 314:46.0 315:86.0 316:7.0 318:19.0 320:5.0 323:95.0 324:18.0 325:1748.0 326:638.0 327:2062.0 328:768.0 329:210.0 330:56.0 331:65.0 333:10.0 337:147.0 338:26.0 339:11.0 341:1024.0 342:28229.0 343:10270.0 344:4850.0 345:1091.0 346:147.0 347:59.0 355:1.0 357:14.0 358:21.0 362:4.0 370:6.0 378:34.0 379:55.0 380:22.0 393:41.0 396:19.0 397:10.0 401:1.0 410:1.0 413:4.0 418:21.0 424:9.0 425:4.0 426:4.0 432:4.0 433:2.0 442:1.0 443:2.0 448:5.0 470:5.0 473:25.0 477:25.0 487:8.0 488:19.0 489:23.0 491:12.0 496:17.0
METABOLITES_END
#END