#METABOLOMICS WORKBENCH STUDY_ID:ST000065 ANALYSIS_ID:AN000103 PROJECT_ID:PR000058
VERSION             	1
CREATED_ON          	2016-09-17
#PROJECT
PR:PROJECT_TITLE                 	Metabolic Profiling of Visceral and Subcutaneous Adipose Tissue from Colorectal
PR:PROJECT_TITLE                 	Patients: Unraveling the Link Between Adipose Tissue and Cancer
PR:PROJECT_TYPE                  	biomarker study
PR:PROJECT_SUMMARY               	This West Coast Metabolomics Center pilot and feasibility project was granted
PR:PROJECT_SUMMARY               	Johanna Lampe (Fred Hutchinson Cancer Research Center at Univ. of Washington,
PR:PROJECT_SUMMARY               	In the current investigation, unbiased profiling of the metabolome and lipidome
PR:PROJECT_SUMMARY               	adipose tissue samples (visceral(VAT) and subcutaenous (SAT)) and serum of 50
PR:PROJECT_SUMMARY               	patients, including stages I-IV, from the Fred Hutchinson Cancer Center
PR:PROJECT_SUMMARY               	and the German Cancer Research Center (Heidelberg, Germany) was conducted. The
PR:PROJECT_SUMMARY               	and metabolome of adipose tissue (VAT/SAT) and serum were analyzed using
PR:PROJECT_SUMMARY               	UPLC-QTOFMS analysis and GC-TOFMS analyses, respectively. The primary
PR:PROJECT_SUMMARY               	of this project were to 1) compare the metabolome and lipidome of matched VAT
PR:PROJECT_SUMMARY               	SAT adipose tissue of n=50 Colorectal Cancer Cell (CRC) patients, 2)
PR:PROJECT_SUMMARY               	the associations between the lipidome and metabolome in adipose tissue
PR:PROJECT_SUMMARY               	and serum of n=50 CRC patients and 3) test the associations between the
PR:PROJECT_SUMMARY               	of VAT and serum with the tumor stage of CRC patients.
PR:INSTITUTE                     	University of California, Davis
PR:DEPARTMENT                    	Genome and Biomedical Sciences Facility
PR:LABORATORY                    	WCMC Metabolomics Core
PR:LAST_NAME                     	Fiehn
PR:FIRST_NAME                    	Oliver
PR:ADDRESS                       	1315 Genome and Biomedical Sciences Facility,451 Health Sciences Drive, Davis,
PR:ADDRESS                       	95616
PR:EMAIL                         	ofiehn@ucdavis.edu
PR:PHONE                         	(530) 754-8258
PR:FUNDING_SOURCE                	NIH U24DK097154
#STUDY
ST:STUDY_TITLE                   	Metabolic Profiling of Visceral and Subcutaneous Adipose Tissue from Colorectal
ST:STUDY_TITLE                   	Patients: GC-TOF MS analyis of serum samples
ST:STUDY_TYPE                    	biomarker study
ST:STUDY_SUMMARY                 	This West Coast Metabolomics Center pilot and feasibility project was granted
ST:STUDY_SUMMARY                 	Johanna Lampe (Fred Hutchinson Cancer Research Center at Univ. of Washington,
ST:STUDY_SUMMARY                 	In the current investigation, unbiased profiling of the metabolome and lipidome
ST:STUDY_SUMMARY                 	adipose tissue samples (visceral(VAT) and subcutaenous (SAT)) and serum of 50
ST:STUDY_SUMMARY                 	patients, including stages I-IV, from the Fred Hutchinson Cancer Center
ST:STUDY_SUMMARY                 	and the German Cancer Research Center (Heidelberg, Germany) was conducted. The
ST:STUDY_SUMMARY                 	and metabolome of adipose tissue (VAT/SAT) and serum were analyzed using
ST:STUDY_SUMMARY                 	UPLC-QTOFMS analysis and GC-TOFMS analyses, respectively.  The primary
ST:STUDY_SUMMARY                 	of this project were to 1) compare the metabolome and lipidome
ST:STUDY_SUMMARY                 	SAT adipose tissue of n=50 Colorectal Cancer Cell (CRC) patients, 2)
ST:STUDY_SUMMARY                 	the associations between the lipidome and metabolome in adipose tissue
ST:STUDY_SUMMARY                 	and serum of n=50 CRC patients and 3) test the associations between the
ST:STUDY_SUMMARY                 	of VAT and serum with the tumor stage of CRC patients. 
ST:INSTITUTE                     	University of California, Davis
ST:DEPARTMENT                    	Genome and Biomedical Sciences Facility
ST:LABORATORY                    	WCMC Metabolomics Core
ST:LAST_NAME                     	Fiehn
ST:FIRST_NAME                    	Oliver
ST:ADDRESS                       	1315 Genome and Biomedical Sciences Facility451 Health Sciences DriveDavis, CA
ST:EMAIL                         	ofiehn@ucdavis.edu
ST:PHONE                         	(530) 754-8258
ST:NUM_GROUPS                    	3
ST:TOTAL_SUBJECTS                	65
#SUBJECT
SU:SUBJECT_TYPE                  	Human Serum
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:SPECIES_GROUP                 	Human
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	Patient 1	S1	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 10	S10	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 11	S11	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 12	S12	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 13	S13	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 14	S14	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 15	S15	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 16	S16	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 17	S17	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 18	S18	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 19	S19	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 2	S2	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 20	S20	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 21	S21	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 22	S22	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 23	S23	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 24	S24	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 25	S25	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 26	S26	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 27	S27	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 28	S28	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 29	S29	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 3	S3	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 30	S30	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 31	S31	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 32	S32	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 33	S33	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 34	S34	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 35	S35	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 36	S36	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 37	S37	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 38	S38	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 39	S39	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 4	S4	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 40	S40	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 41	S41	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 42	S42	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 43	S43	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 44	S44	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 45	S45	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 46	S46	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 47	S47	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 48	S48	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 49	S49	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 5	S5	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 50	S50	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 51	S51	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 52	S52	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 53	S53	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 54	S54	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 55	S55	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 56	S56	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 57	S57	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 58	S58	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 59	S59	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 6	S6	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 7	S7	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 8	S8	Source:Group 1 - Human Serum	
SUBJECT_SAMPLE_FACTORS           	Patient 9	S9	Source:Group 1 - Human Serum	
#COLLECTION
CO:COLLECTION_SUMMARY            	-
#TREATMENT
TR:TREATMENT_SUMMARY             	-
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	-
SP:SAMPLEPREP_PROTOCOL_FILENAME  	SOP_Sample_preparation_of_blood_plasma_or_serum_samples_for_GCTOF_analysis.pdf
SP:SAMPLEPREP_PROTOCOL_COMMENTS  	Protocoll-changes.docx
SP:SAMPLE_SPIKING                	FAMEs
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Agilent 6890N
CH:COLUMN_NAME                   	Restek Corporation Rtx-5Sil MS
CH:METHODS_FILENAME              	Data_Dictionary_Fiehn_laboratory_GCTOF_MS_primary_metabolism_10-15-2013_general.pdf
CH:COLUMN_PRESSURE               	7.7 PSI (initial condition)
CH:COLUMN_TEMPERATURE            	50 - 330C
CH:FLOW_RATE                     	1 ml/min
CH:INJECTION_TEMPERATURE         	50C ramped to 250C by 12C/s
CH:SAMPLE_INJECTION              	0.5l
CH:OVEN_TEMPERATURE              	50C for 1 min, then ramped at 20C/min to 330C, held constant for 5 min
CH:TRANSFERLINE_TEMPERATURE      	230C
CH:WASHING_BUFFER                	Ethyl Acetate
CH:SAMPLE_LOOP_SIZE              	30 m length x 0.25 mm internal diameter
CH:RANDOMIZATION_ORDER           	Excel generated
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:LABORATORY_NAME               	WCMC Metabolomics Core
AN:ACQUISITION_PARAMETERS_FILE   	Data_Dictionary_Fiehn_laboratory_GCTOF_MS_primary_metabolism_10-15-2013_general.pdf
AN:SOFTWARE_VERSION              	ChromaTOF
AN:OPERATOR_NAME                 	Luis Valdiviez, Luis Valdiviez, Luis Valdiviez
AN:PROCESSING_PARAMETERS_FILE    	Data_Dictionary_Fiehn_laboratory_GCTOF_MS_primary_metabolism_10-15-2013_general.pdf
AN:DETECTOR_TYPE                 	TOF
AN:DATA_FORMAT                   	.peg, .txt, .cdf
#MS
MS:INSTRUMENT_NAME               	Leco GC-TOF
MS:INSTRUMENT_TYPE               	GC-TOF
MS:MS_TYPE                       	EI
MS:ION_MODE                      	POSITIVE
MS:ION_SOURCE_TEMPERATURE        	250°C
MS:IONIZATION_ENERGY             	70eV
MS:MASS_ACCURACY                 	Nominal
MS:SOURCE_TEMPERATURE            	250°C
MS:SCANNING_RANGE                	80-500 Da
MS:MS_COMMENTS                   	GC-TOF MS analysis (positive ion mode)
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	Peak area
MS_METABOLITE_DATA_START
Samples	S1	S10	S11	S12	S13	S14	S15	S16	S17	S18	S19	S2	S20	S21	S22	S23	S24	S25	S26	S27	S28	S29	S3	S30	S31	S32	S33	S34	S35	S36	S37	S38	S39	S4	S40	S41	S42	S43	S44	S45	S46	S47	S48	S49	S5	S50	S51	S52	S53	S54	S55	S56	S57	S58	S59	S6	S7	S8	S9
Factors	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum	Source:Group 1 - Human Serum
1_5-anhydroglucitol	32366.4854	22939.8682	34099.8590	23821.4395	25122.5458	9886.7966	14181.5972	25297.9596	28517.6750	30372.7639	18992.5153	18944.4235	4026.1986	28509.7131	24546.1951	11782.0888	23382.4161	20951.8494	19286.5385	14863.7542	25860.9892	27828.5468	18334.1669	19958.0021	21171.7044	24529.2479	16895.2635	27127.1260	34442.3606	4739.0508	11138.6176	18590.1855	27914.3928	13375.0886	34178.0095	32966.5878	23352.6907	25873.0816	25379.5437	19074.2774	14230.6497	39084.1477	29931.3919	22430.7658	22117.6594	29730.0256	15793.2825	31666.5637	8970.6219	21255.0163	35035.6920	36194.9992	16365.8945	22685.5837	15969.2820	18882.7664	10463.0393	24553.3825	19867.5575
1-monoolein	671.6085	1804.1690	1441.5852	406.4701	511.4155	612.1058	291.1881	2476.9171	784.6913	418.5587	517.0823	1260.8042	471.2343	387.4457	18133.1738	649.3981	484.0370	14333.4381	256.6192	898.9020	1202.2649	394.9847	867.1700	459.0505	630.5453	536.3674	509.9993	250.8338	781.7525	1304.1677	1154.9658	353.1863	754.6783	724.0324	868.3845	686.0760	3037.6020	3161.3686	505.7111	1297.5152	710.8644	861.9186	555.4437	430.6707	799.8220	2336.7795	547.4028	435.1308	505.5355	598.2732	1318.8456	1073.5907	2388.7824	597.0437	793.8876	322.0426	440.7169	783.3120	394.6704
1-monopalmitin	509.7498	312.6155	253.5071	435.0948	368.2586	186.2069	188.9037	750.4370	171.2448	205.3858	414.9426	181.7151	327.9611	120.6964	3030.7463	420.8270	491.6596	2108.9638	373.9022	219.8472	253.2378	110.6638	335.9038	153.0168	240.4910	340.4767	385.1015	396.9717	170.4066	3054.1139	218.0637	102.3864	169.0877	130.0657	315.4722	188.4592	337.2446	169.9865	361.6600	181.2771	43.6496	198.2006	443.4768	315.3125	483.7633	291.5630	340.8549	121.1623	188.6981	484.6617	288.6609	124.5269	411.3001	309.4244	467.9267	272.9174	196.4338	95.7267	257.4400
1-monostearin	136.6340	200.1060	522.1490	240.4471	473.8985	286.2437	140.0652	179.6932	369.5853	366.9689	232.5502	299.9544	236.1768	270.8063	667.9043	220.0263	275.9392	577.3459	302.7305	418.8805	260.6137	368.5957	337.8973	163.7116	168.2587	179.1001	292.3744	305.3628	244.5384	396.6899	300.0788	356.0043	371.7443	259.2643	389.0452	189.5179	424.8562	332.3758	339.1840	350.0523	92.6440	379.1222	290.8944	406.3173	393.4608	194.9454	319.4879	319.2364	223.8048	310.6186	339.9087	216.4107	75.9791	357.1879	566.9291	58.4823	179.6446	223.3623	224.4621
2_3-dihydroxybutanoic acid NIST	69.3680	112.5094	427.5568	96.1788	129.3348	234.7396	107.8133	141.6964	134.3946	200.5188	120.3790	163.0458	106.3355	156.1954	87.4071	52.3364	83.8489	118.4299	80.1935	122.2819	138.9120	168.5495	115.6227	189.2144	215.8470	192.1595	76.6418	218.1163	166.5557	144.6127	161.1356	155.9280	52.2183	59.8302	200.6537	161.9902	122.4162	247.8574	161.4189	174.1332	185.2880	124.0024	201.9795	125.6123	235.4315	141.9339	154.6565	204.3956	93.9102	287.6546	294.9361	151.1248	291.7597	195.2073	171.8533	54.5835	131.7953	190.4241	118.0820
2-deoxytetronic acid NIST	815.5997	3061.0600	1171.6821	975.5283	1395.0388	1288.5917	1383.1434	823.2642	864.8945	1512.6518	932.0249	937.2020	1477.5041	2409.8715	1700.6382	931.3735	672.3159	751.5746	1739.1967	1071.9179	1569.8286	2441.4142	1417.3744	752.7441	1085.1837	1105.3833	579.0715	703.4251	1340.1472	1101.1792	1958.7139	1602.4888	3172.8813	1230.4214	1542.8038	902.0629	2605.5448	6577.2422	737.6230	1820.8077	4143.1457	1400.6178	3213.0115	1074.1132	3043.4089	1090.1551	1759.2182	3939.3559	990.0070	632.1150	1366.9557	1079.6357	1644.1874	2406.8648	652.8558	657.3411	791.6115	1045.7884	1218.0528
2-hydroxybutanoic acid	25138.5484	42333.2787	17006.4171	23429.8541	60206.8335	16988.4127	22823.2488	28428.7385	23340.2300	6317.3169	46913.1360	22070.9193	10021.2833	39343.9923	23241.7391	33556.1494	14815.3427	21423.2916	52329.2707	13555.0778	78485.2811	28002.2038	39121.3285	18747.8528	22775.2608	19359.5988	21280.8788	10082.4266	26538.1879	16309.3928	36124.2815	38022.9458	52803.8560	25516.2874	31783.5423	20580.1629	23346.6899	48803.2130	11575.1642	51183.5373	63601.8736	24418.3175	52783.6204	24539.2578	22169.2608	12828.7741	33686.6381	16622.4173	28336.3172	35739.2717	29819.9245	34344.0224	11586.3036	32293.3147	15988.8957	41809.3893	25138.4929	24816.8882	41666.9786
2-hydroxyglutaric acid	156.6036	131.7968	177.8333	176.3279	50.3517	136.6838	61.7392	122.6980	207.0111	36.9889	69.3091	48.5403	149.9890	200.8226	133.0108	129.2388	134.1583	138.9274	159.3846	40.3270	115.5551	173.6571	96.6845	111.0606	54.3867	201.4876	175.9923	184.3083	28.8825	290.5521	324.2009	177.5325	73.3542	68.5013	304.3247	221.2807	124.8165	59.8276	137.9212	112.5168	121.1498	173.8067	233.8133	130.7393	180.6050	98.3277	71.2234	66.3759	74.6016	153.4964	44.9725	164.4238	132.7101	182.7473	212.0147	67.8395	146.9056	129.6942	75.5299
2-hydroxyvaleric acid	570.7096	1321.1821	1584.1041	922.8589	1030.7293	1066.7281	1259.6649	1039.3711	291.5497	1085.3326	1450.0192	387.0781	1915.1587	484.8142	1358.6104	540.4530	1978.0724	950.8557	1273.0719	1230.6241	1788.6457	2016.6354	1418.3712	1252.9282	1326.5245	1448.6584	1094.7480	1464.6511	1692.5135	1639.8283	1995.3795	2021.4279	1508.1132	750.0455	1606.3442	1527.7896	1502.5989	2126.2555	583.3556	1276.0834	1721.9309	1279.6646	1620.2272	372.9916	2190.9104	1299.6359	1480.4295	1885.9179	1506.0745	1777.8988	2083.3786	482.3904	1478.0464	1319.7261	440.8411	1458.9386	1389.3076	588.7706	2028.6695
2-ketoisocaproic acid	7422.3777	9359.1769	5956.7864	6063.8473	7322.7196	5501.0287	7372.7719	7134.6927	4456.6996	2529.8469	5723.4719	3456.3211	6081.2725	12240.0376	6074.7938	8775.4185	8974.1217	4289.6688	8660.8988	4115.9564	9103.0387	9614.1325	8225.1574	3361.4343	7576.7406	8199.4254	4414.9473	8276.4236	4082.0576	2856.4323	6704.0121	5396.4234	5798.7140	7246.3932	7486.6116	7510.8383	8542.7306	3876.4514	5830.4909	4922.1637	5721.6565	3990.4393	8961.7443	4101.6257	3775.5040	3862.9966	4793.3355	6136.0816	9092.6174	4907.0491	7597.2198	4769.4994	5831.1414	6522.8322	3698.5821	8881.5126	3367.9167	4461.0698	6729.6085
3-(3-hydroxyphenyl)propionic acid	153.4505	158.3168	184.1395	1112.9267	147.1060	140.6457	306.8533	243.8129	199.4243	128.4878	124.9388	358.4517	170.1368	211.9794	201.4164	220.0263	125.0111	170.8124	201.4862	442.2962	212.6706	250.2705	281.0827	247.6240	107.0737	146.4516	141.9293	143.9568	116.4927	577.1240	159.2058	160.6246	210.1164	117.9262	188.3915	366.3307	237.6315	233.6127	138.9428	168.7752	200.4317	184.9873	267.8424	167.9103	202.1056	528.4046	162.7964	473.0599	154.4692	233.2661	263.5599	172.8868	161.0757	152.6355	503.4181	144.2564	271.1458	123.5183	171.2720
3_6-anhydro-D-galactose	478.2189	136.6186	682.3251	159.1531	820.4368	166.3977	610.9421	92.6172	453.0400	170.3437	338.3378	273.8173	99.6196	767.7916	166.2635	87.5833	125.7734	252.8024	104.2516	309.6073	695.7893	650.3628	129.5771	324.9551	161.4604	908.5598	242.2260	190.8518	164.6302	675.3015	172.7142	704.4939	151.6816	130.9328	751.3365	250.9259	169.2224	929.7026	108.2937	341.1224	644.9446	486.8621	564.2255	308.9037	289.1830	174.4248	991.0229	142.2340	619.6320	271.9424	150.6057	290.1597	227.9372	585.6220	135.4279	283.0544	150.2635	235.7141	164.8892
3_6-anhydro-D-glucose	670.5575	136.6186	850.0686	159.1531	820.4368	166.3977	439.5466	92.6172	453.0400	170.3437	338.3378	273.8173	99.6196	767.7916	166.2635	87.5833	125.7734	252.8024	104.2516	309.6073	870.3513	454.5729	129.5771	460.6958	161.4604	717.3331	150.4451	190.8518	164.6302	496.1940	172.7142	704.4939	151.6816	130.9328	479.3393	250.9259	169.2224	560.2906	108.2937	341.1224	417.7887	755.1952	564.2255	308.9037	289.1830	174.4248	1396.9963	142.2340	619.6320	400.0575	150.6057	290.1597	227.9372	585.6220	135.4279	283.0544	150.2635	235.7141	164.8892
3-aminoisobutyric acid	763.0482	1137.9525	730.2518	893.0893	658.5215	676.4859	287.5022	1106.6571	1575.8855	1459.1152	795.2306	725.6159	940.2299	1449.3714	701.1570	1470.7584	578.5576	650.2259	565.3642	1745.7691	880.1858	833.3837	944.9163	1818.9259	647.5411	897.3660	574.3406	1281.4333	835.6665	857.0624	703.4002	1650.3944	1850.0185	819.4139	1300.9047	1147.6951	987.7307	866.0764	672.2381	3172.7953	1873.3682	439.0906	1024.1680	972.8544	1610.3944	477.9582	1156.8717	2110.3316	632.7970	391.5970	498.8813	378.4166	2451.5917	403.9130	1796.9879	1034.7469	362.6471	1531.6271	1897.8219
3-hydroxybutyric acid	13796.8779	9917.7059	3511.2626	20101.3790	133204.9782	2598.9736	5689.2255	17161.1010	53778.4477	2072.3525	59220.9716	19619.0098	4049.7044	45058.3089	3092.5014	43888.8415	5021.0261	5124.3721	43500.9679	5355.6867	173631.3972	8830.9732	7291.2053	175650.1627	7557.1954	8295.5051	35804.0306	2160.4421	4993.7813	241329.3938	10331.9749	26441.0658	200713.3362	9955.2281	13375.7970	6044.4567	3937.7212	82293.3983	2287.4486	82631.9842	280713.0396	5560.7982	64580.7623	23243.4004	50718.8225	2084.5475	206373.9011	14071.6870	7931.4656	14137.3778	5307.8043	48537.6656	4873.8049	11459.0856	10872.5238	11098.3818	6604.8775	16999.2082	68961.9984
5-hydroxynorvaline NIST	291.1355	191.2660	324.1360	335.4810	270.5171	290.2055	251.5644	223.2313	234.1068	396.1707	182.3923	321.1130	492.5014	289.0629	335.3773	311.8820	205.8110	330.2373	263.6362	295.2978	322.0792	241.7579	401.6891	539.6723	340.7664	296.6345	221.4097	430.7797	153.0772	274.6314	293.3247	310.9166	331.9590	295.6827	296.5215	329.2741	397.2526	341.8722	164.4838	281.2920	232.5008	156.5277	398.4705	496.0404	370.8852	486.5084	450.7424	821.7966	225.5601	269.5251	256.2388	330.0566	494.3706	447.5232	469.7946	92.7919	162.8554	645.3832	246.8020
5-methoxytryptamine	601.1895	361.6374	903.0402	688.1368	549.9198	464.5269	721.5199	494.7501	577.6802	461.3880	559.0325	1006.9009	641.3711	690.7081	267.9218	586.3808	442.8748	391.7298	490.1828	1488.1966	372.4809	327.7352	391.7216	754.3894	562.5619	493.4580	334.9531	417.6927	451.5295	423.2243	438.0572	360.7009	783.2740	366.7853	851.6634	232.9270	580.8769	385.5559	235.9985	547.4032	521.1224	451.2876	548.8574	874.1590	815.9475	456.5826	483.3017	369.8085	574.8711	588.6042	872.2579	842.6720	501.4619	640.6538	586.5428	705.6865	345.8578	415.8450	277.6522
aconitic acid	224.9205	223.4116	161.4374	294.2615	187.5848	174.3214	134.5363	135.3636	281.7952	186.8913	124.0268	114.5054	268.6371	180.5375	292.6238	223.2306	148.6413	234.5824	272.6579	331.7222	256.9257	240.9066	239.2193	153.8395	179.3060	272.3814	91.7809	301.0005	157.8909	348.9279	240.2560	129.6269	227.5224	154.3446	146.0313	157.7551	264.0349	216.5191	235.9985	98.2290	246.7537	197.1842	299.6762	378.1186	355.8348	157.3243	235.0373	245.4854	93.0326	187.3381	347.2298	324.0116	212.7414	222.2041	166.2494	122.4230	133.4743	220.2743	181.9101
adenosine	97.7458	65.0947	117.2943	111.0637	76.0212	107.9604	103.2059	101.3248	93.2092	98.3126	124.0268	125.7070	126.4833	77.0834	110.2090	76.9024	53.3584	121.8462	117.2830	106.6714	105.7206	85.1260	103.6617	78.1538	111.3227	122.1985	110.7049	151.5908	158.8537	120.7317	63.6823	94.8718	187.7371	90.1789	91.4089	174.6953	124.8165	69.3241	106.2504	118.7677	103.3337	91.4772	91.1103	99.9771	138.6788	86.3574	71.2234	214.9314	118.4849	134.1582	167.3396	100.3469	96.2402	128.7538	108.3423	60.0418	66.3174	125.5770	110.6354
alanine	241292.4376	301800.9087	306662.8810	304020.1907	222926.8045	323504.8606	323667.5414	280577.1546	214036.4660	371076.6611	276515.0080	286038.2678	373932.7756	283720.7860	382239.8182	178091.0092	322115.5541	311004.9753	261280.4704	247877.1017	185554.4725	283476.4522	243847.2103	234783.7650	275832.1095	267938.3777	302584.7452	338359.4766	254854.2137	167515.8921	228782.6134	268318.2505	169864.7742	358526.0797	369169.3219	269902.0925	356540.7881	278686.6593	334298.5077	168129.5749	204643.4243	384302.8892	246858.5150	277567.2682	273317.6808	366947.0583	227087.7037	299399.4793	365957.6646	269352.2784	359052.3065	261896.8973	324294.9350	369456.8679	313174.6375	233644.6038	296191.9889	268581.3131	190886.4202
alpha-ketoglutarate	179.7262	169.5678	268.6419	191.2127	142.1696	325.8622	341.8696	1390.0500	312.1424	166.4501	429.5340	229.0108	298.8588	344.8469	268.8719	321.4948	439.0635	826.7320	286.6918	210.7411	537.2084	246.8655	380.7574	287.1122	243.8901	179.1001	1539.4598	207.2105	256.0913	342.2943	208.4149	127.7482	361.7980	305.2208	268.6530	161.9902	284.4376	200.3751	636.4808	427.7425	256.5526	131.1173	441.2814	294.8044	398.8360	149.6291	188.2333	319.2364	254.5231	135.3669	204.9911	210.3658	473.0964	188.9773	152.2396	249.5245	2240.5209	155.4272	190.4205
aminomalonate	2170.3781	1276.9820	3006.7709	2158.2991	1280.5133	1957.1539	1632.8649	1823.8469	1153.1927	2429.5875	2538.9015	2431.9955	1122.6792	987.8850	1229.3999	1375.6985	2269.2568	2114.6576	2413.8246	2545.8049	1620.2303	1218.1533	1226.9957	1605.8541	1567.0154	1432.8006	1630.2945	2867.1390	853.9587	2289.9221	1170.4039	1289.6935	1330.3225	1898.9591	2046.6675	1220.7495	3444.4559	1206.9990	3187.5121	1296.6222	1248.9121	1877.3157	1366.6550	2168.7346	1133.0812	2382.0957	1241.3223	1768.9699	1831.6885	1883.0499	1313.6162	2282.5893	1483.1117	2042.4086	3689.2422	1235.1463	2955.7415	2177.0103	2609.5052
arachidonic acid	1885.5488	643.7146	1418.8831	1810.2233	1772.1830	487.3075	1670.6456	2120.6970	1493.5146	723.2306	1969.8374	2044.9174	635.7745	1607.5953	1688.2872	916.4203	878.8892	1499.7329	1531.6960	1074.5196	1872.2388	610.3536	782.4465	1450.3692	935.6204	918.8207	2505.5252	1343.5965	825.0763	1820.2625	858.7465	1837.3201	1460.8681	956.4164	1364.4450	764.4242	820.9086	1884.0959	1671.4006	1383.2423	1727.2757	1095.6937	1793.6661	1344.5642	913.7752	996.9575	700.0244	801.7785	475.6948	2644.4886	543.8538	2312.8143	898.5793	1717.4092	1305.7116	991.0801	2528.4559	1170.3360	1488.2584
asparagine	3162.5509	2578.8768	2789.8394	2701.0226	2787.1157	2175.0556	2429.0247	3316.0133	1829.5012	3006.8092	3238.3761	2469.3342	1853.5960	2731.3906	2903.4360	2229.1016	3426.3720	2565.6023	2419.8391	3797.2430	2399.6126	3246.7064	2814.8139	2906.4972	2307.1838	3518.5702	3259.6429	3554.2053	2897.8758	1951.6080	2739.3049	2807.6431	2094.9471	3192.6792	3227.1800	3150.8676	3857.3105	2388.3575	3341.7795	1665.4273	2720.5261	2970.9766	3019.8137	2540.4444	2703.6995	2573.6210	2840.7966	2445.3718	3472.9235	3723.7976	2858.3703	2402.2802	2789.9519	2787.9345	4275.7851	2506.9414	4810.1104	2943.8532	2509.5078
aspartic acid	5966.7004	6091.5818	5785.2592	3846.0089	3962.9764	3930.1552	3379.9934	12318.0909	3065.0648	6489.6073	19060.9124	9430.5169	5099.6277	4079.3364	3527.6367	4859.8046	6756.6988	5731.3255	6212.9920	11249.9340	2572.9453	2985.3695	7457.6621	2189.1279	6579.9353	3900.0907	13346.0849	5275.1431	4218.7680	858.3891	3762.0816	12456.3918	1943.2655	8292.9885	4415.4956	8495.4845	3738.4948	2211.7235	11791.7516	3117.4299	1440.4357	7498.0823	5027.5342	5291.0972	3369.1428	9265.0357	3274.2419	7474.1351	5755.7321	9062.3287	4548.5007	5621.8434	5478.5984	7370.1150	16360.6219	3861.3916	22743.5113	5953.5828	6445.5735
behenic acid	1056.2857	619.6055	1210.7802	903.3942	1031.7166	690.3524	971.2413	573.1186	786.8589	881.8935	761.4881	669.6078	645.8484	1228.2636	1072.6372	635.5129	836.2025	708.3021	605.4610	948.3351	891.2496	921.0635	568.1459	621.9394	546.4159	950.5363	603.6726	685.9758	523.7357	1187.4161	419.7244	1196.7003	875.2776	675.4745	1190.5451	850.1837	810.1072	634.3629	422.9583	822.4443	668.1056	1182.0889	845.2405	967.7273	529.9896	604.5017	1253.5320	544.7037	1128.6782	731.2228	582.5511	736.2801	1160.9604	1122.4421	631.3741	993.4194	488.5662	698.9078	602.1117
benzoic acid	2457.3094	2082.2280	3074.8773	2529.2747	2238.1833	2542.5172	2372.8143	2051.8278	2653.2103	2437.3746	2153.1417	2967.1839	2959.4854	2453.4845	2542.4066	3131.6367	1812.6613	2804.7397	2987.2081	2997.2072	4157.5256	2429.4966	2436.0500	2531.3591	1940.9237	2945.8231	2163.9487	2581.4066	3224.2478	3028.9062	2615.7998	2633.8679	2724.0528	2172.0971	3042.1327	2679.7197	2990.7958	2786.2588	2520.3822	2313.7384	2481.7897	2619.2975	2731.1146	2810.8954	2940.2060	2262.3924	2362.5823	2641.3387	1847.4865	2831.8266	2542.5167	2735.9638	2799.0694	2684.1008	2419.9561	2304.2028	2201.0662	2825.4815	2803.1170
beta-alanine	538.1276	1101.7887	871.5095	555.3183	319.8815	498.2026	437.7036	531.9553	566.8419	393.2505	1455.4909	926.0003	574.2118	2942.3557	354.3788	406.9419	577.7953	819.8995	569.3739	651.7365	334.3723	467.3418	591.0711	357.8620	1165.0641	1554.0663	541.2237	1105.8497	484.2630	492.2138	682.1728	617.1367	437.6388	453.4957	402.4221	592.9052	607.2804	564.0892	714.1253	475.0710	460.5475	655.5867	388.5911	634.4702	643.9427	540.3749	378.5016	531.0071	436.1999	322.7050	473.7804	556.1393	382.9346	451.6765	509.9560	536.4777	486.0478	691.7026	449.9881
butane-2_3-diol NIST	935.4172	687.1111	1069.5225	981.2532	825.3733	547.7258	831.1761	736.9798	545.1653	1311.1596	890.9866	782.8686	1039.8495	2022.4258	713.5080	1043.5229	764.5497	1203.6581	506.2215	2428.7265	606.0497	1086.2080	1141.2755	867.9181	797.1044	1510.2241	509.9993	478.7653	936.7552	865.0227	1616.1802	38732.1363	544.5619	1074.3426	638.7475	737.9552	440.4583	672.3488	744.7745	697.4256	620.0020	591.5526	824.3839	792.1265	763.2710	660.0782	560.6300	753.3136	782.0002	804.9494	805.3220	664.9492	5939.5382	597.0437	670.6015	660.4602	485.2083	640.2366	963.8042
capric acid	515.0050	283.6845	199.2742	492.3441	890.5343	466.5078	215.6266	372.0521	579.8478	372.8093	459.6287	276.3066	237.2961	262.6922	180.5147	720.9600	176.8450	538.6284	419.0111	576.2859	4301.3548	394.9847	331.9168	3667.4680	848.9417	394.5799	355.7694	230.1127	559.3574	1507.1561	2456.5939	650.9524	464.9912	165.6170	832.7128	636.3143	296.4392	1999.0030	260.5178	377.7350	328.7080	436.0414	255.7676	475.5322	1868.4015	245.3918	406.9909	324.5043	244.8688	719.1365	562.6796	432.8215	1044.4591	394.5680	373.5942	509.1859	294.6507	270.7110	905.2951
caprylic acid	870.2533	603.5327	887.9055	966.3684	1227.1997	829.0171	585.1406	634.8634	709.9072	1244.9689	601.8948	723.1266	700.6951	670.4230	799.9650	776.5006	628.8669	875.6983	907.1890	989.9630	7951.1755	755.9190	617.9832	6274.5129	808.1517	683.7519	685.9916	752.5013	1118.7148	1727.3920	1053.6530	881.0871	934.9556	514.1930	1249.6265	981.4699	651.6863	2833.7411	902.1068	811.7284	959.3997	765.3594	596.0592	860.0596	4418.3717	602.7916	818.0517	681.6698	648.5950	1052.7192	750.9367	1127.9957	825.6394	825.4778	824.7091	927.1395	552.3652	938.7392	951.0386
cholesterol	18373.0648	13924.6487	19236.2706	21118.1269	14692.8290	15106.5340	13892.2520	12960.0787	14698.8715	19995.4272	13139.5448	21917.8305	13999.3511	14544.4266	18378.2938	17148.1675	11026.1336	17051.6329	15255.8123	21163.8733	20190.1834	14502.9198	21012.4264	11591.4365	8643.2289	14456.7342	11770.6697	16344.5460	13454.4232	16455.3322	19536.9655	14100.2110	19360.5436	15685.0553	18302.9595	18989.9065	22833.0219	22658.5329	16419.7740	15287.1046	12067.7691	15676.1452	19404.3061	23183.1578	14766.6069	18174.3816	16692.7324	13521.7154	15323.1667	20757.0596	19588.1512	33282.5216	14379.2947	18109.6332	13945.3357	16619.8911	13258.4438	16534.9852	16321.9070
citric acid	12453.6608	13240.7521	13621.2774	17008.7711	9163.0255	13513.8703	14090.3705	9845.1319	14690.2009	19064.8641	14544.8778	15564.0245	11056.6555	16247.3618	14390.8197	12231.7542	6476.9483	36642.6768	14401.7515	14865.0550	10086.4865	12293.0483	13203.9093	19419.1525	20847.9338	12854.1617	11324.0655	12442.4452	15975.8639	20454.0721	17636.1446	8192.7946	17044.2905	12573.0169	13887.4639	16596.0517	14721.1483	10616.0829	9148.7728	15646.9798	13016.4791	8867.1912	12825.7008	16949.9684	15753.4841	15075.7761	13233.3096	15280.1495	9650.8128	13882.3563	11933.4083	16951.3690	20563.9921	23317.9309	13163.5899	7088.0553	6522.6104	12454.7635	15387.8892
citrulline	1148.7764	781.9405	1017.8121	1551.4564	956.6827	1176.6694	948.2043	619.0314	992.7862	1420.1796	1022.3091	1003.1670	612.2687	644.0524	751.5111	1174.8978	849.9232	1002.0994	830.0028	1272.2520	681.0376	1326.2634	603.0320	816.0898	934.7706	991.5801	605.5650	1692.5826	994.5202	838.4883	968.7433	595.5322	1458.3816	529.8009	1464.7718	1097.9334	874.9158	741.6728	740.6879	1543.9806	763.4220	1121.1041	1165.7732	1827.7870	848.1984	1096.9953	930.9917	1296.9637	1176.0721	766.2732	1269.6895	1066.3367	1181.2215	1190.9724	1003.1003	917.0025	551.5257	859.4816	618.0687
conduritol-beta-epoxide	212.3082	110.0985	326.6584	215.2574	187.5848	218.8922	197.1970	148.8208	203.7596	353.3415	134.9703	766.6885	526.0810	254.5782	264.1215	245.6604	125.7734	176.5062	184.4451	189.9272	193.0016	185.5747	158.4828	230.3479	192.9027	192.1595	177.8847	145.0473	205.0656	217.5824	343.4986	118.3550	202.6566	113.5907	177.2441	658.5483	229.2303	248.8070	193.0897	227.7126	214.6846	204.2991	183.3184	143.5569	188.1302	802.8672	224.8625	403.5232	158.8575	194.5899	1622.1487	264.7707	2219.6023	213.8974	192.4010	205.0779	92.3407	128.6649	242.5468
creatinine	10425.1719	9966.7278	5868.5003	10112.5188	15031.4690	8234.7052	9924.3536	12285.6353	4411.1788	9870.1992	5310.3532	7872.2475	17206.2065	4901.8977	8629.5514	11689.1651	13591.9107	10076.7931	12252.5655	11700.0354	13147.4678	7721.7812	10540.6010	10197.8316	10046.2346	13020.2024	11848.2577	11980.0386	14702.1465	9983.5826	10775.8214	8741.3605	20698.3258	10633.3039	16387.8316	8498.6608	10755.8235	10055.7923	10331.8302	10916.8090	12832.0820	9088.7694	9420.5892	23208.7929	16286.6987	8598.9723	13631.1432	18278.6537	8348.3568	10596.0837	16120.0371	6813.9159	16937.2572	11028.1758	16641.7515	10975.9589	5020.8150	11808.3510	14269.8338
cysteine	3173.0612	1874.0856	3149.2898	3429.2339	3524.6203	2583.1262	3192.0112	3760.1010	2657.5456	3280.3325	1476.4661	2371.0089	2530.7854	3153.3209	3374.6743	2106.2713	2481.9282	3452.6880	3176.6653	2988.1011	5433.5491	3682.5516	2677.2628	2641.5971	1729.3256	3806.8094	3161.2385	2530.1492	2648.5237	3961.5917	3146.4858	3792.0559	3742.3090	3147.5897	3715.4372	2896.7654	3984.5274	4161.3450	2866.7176	2232.4763	3572.1381	2828.6787	2789.2935	2667.3385	5892.2374	2159.7896	3395.3217	2948.9856	1542.9364	1989.4096	2396.0945	2789.1597	2372.5735	3342.4064	2394.7385	1778.6418	1914.8101	2255.2386	2520.1458
cysteine-glycine	505.5457	230.6443	725.2069	591.9579	452.1782	225.8254	339.1051	490.7921	357.6631	297.8581	193.3359	370.8980	291.0235	299.2054	652.7031	268.0903	253.8336	419.0598	512.2360	431.8892	612.1963	251.9730	407.6696	389.9461	217.5466	310.6267	403.0792	278.0983	212.7676	1026.8828	357.9719	481.8738	515.9662	584.4285	358.9471	230.8095	800.5059	594.4779	163.4622	445.6023	923.7674	451.2876	249.1813	379.4004	886.8994	206.9157	399.8686	421.4342	213.2728	424.2301	335.7252	511.4064	304.9294	317.7311	311.9511	219.1137	186.3603	379.8188	540.4112
cystine	14259.3313	18943.3727	13062.5528	19430.4171	15190.4224	17039.9168	14802.6756	12375.8777	18111.8450	22818.2653	10171.1093	12769.8433	18121.8113	13586.9692	15840.6375	17142.8270	13912.0611	16996.9729	14661.3779	15574.0298	13329.4056	14359.0568	10287.4272	8376.4377	13959.5243	14362.5202	11781.0778	14161.2017	19658.3805	14343.1909	16801.5202	13782.7190	19527.1447	14235.2564	16429.0771	14857.5690	18590.4604	7681.6795	11166.5088	14130.6819	10285.2633	14245.0350	17279.1301	18804.6723	4932.2359	10150.8402	12340.9820	17665.4669	9596.3976	11253.5799	10616.6545	16482.2775	20066.5823	14520.1026	9934.8025	15750.4542	11751.6117	20317.7336	18696.3120
dehydroabietic acid	1473.5448	1061.6068	1128.8003	1621.3006	1440.4541	1443.1039	1427.3745	1207.1903	1541.2030	1117.4545	778.8153	1651.6162	978.2868	1287.0905	820.8667	984.7780	730.2479	938.3295	1185.8615	1126.5544	1194.8891	739.7451	1351.5891	736.2907	957.7150	983.1848	703.0231	1003.3350	1228.4683	1111.7930	851.9923	1280.3003	987.1739	1242.5609	1359.9860	949.7071	1023.7355	1266.8266	1101.3263	771.5438	1060.0609	547.8469	1208.5841	929.2746	1487.8410	734.4653	1028.6695	1198.9802	638.9407	1339.1651	1065.7444	1315.3904	1267.3311	1282.3460	1046.0636	1128.3186	1076.1887	1595.4449	1402.0904
dodecanol	258.5535	134.2077	276.2092	156.8631	240.8984	235.7301	155.7303	213.7321	218.9332	218.0399	163.2412	267.5942	218.2676	194.7371	171.0139	246.7285	166.1733	166.2574	255.6168	214.6437	336.8309	160.0369	140.5413	139.0314	175.0570	182.8313	212.8939	178.8554	148.2634	210.9488	193.9416	230.1347	251.1450	197.6999	248.5876	199.0467	222.0294	172.8354	208.4143	279.5060	191.5236	187.0201	208.5658	260.1969	276.2826	99.1827	206.5479	299.2183	183.4321	251.3956	265.6517	259.9347	222.8720	167.1722	176.5232	111.5063	178.8051	166.7497	242.5468
epsilon-caprolactam	1043.6733	657.3765	1015.2897	611.4227	845.1190	585.3633	864.3495	1274.4763	579.8478	751.4590	845.3885	660.8954	740.9907	793.1479	766.7123	639.7853	565.5991	625.1734	780.8843	801.3366	695.7893	722.7199	841.2546	516.6375	1101.3297	741.5863	1160.9816	628.1750	511.2199	1093.2189	602.0874	990.9881	737.2722	750.0455	1392.3136	963.4709	836.5107	549.8445	724.3417	503.6466	767.8761	1386.3880	1075.7606	795.9717	810.5723	961.9015	757.0031	817.5823	1520.9948	895.5969	548.0373	863.2250	611.8849	746.5642	568.7971	435.8881	1089.6201	715.3769	862.7430
erythritol	1096.2249	963.5629	1048.0816	818.6652	866.8394	1138.0414	1715.7982	911.9234	1308.1801	2201.8137	788.8469	1222.2209	1907.3234	1278.9764	1711.0891	938.8502	954.3532	2112.3801	945.2810	1561.0454	1042.4547	1120.2584	875.1440	1277.6083	1822.8027	1112.8458	1034.1915	1002.2445	1669.4075	1245.7919	1630.6535	1289.6935	1054.3116	1271.1754	1176.0535	1003.7038	1809.8395	2082.5718	928.6694	1213.5741	1314.8319	942.2153	1018.6794	1668.8490	3741.1031	898.6298	1112.1027	2523.3371	968.0653	977.7839	1092.9370	916.4209	2204.4065	1421.4832	1723.2030	1129.0984	1156.7770	1195.0397	1369.1126
ethanolamine	6662.4826	6642.8779	6270.8325	7276.3878	4810.0701	5956.6415	6184.0610	9104.1941	3765.2175	8324.4520	11441.4720	8163.4895	4168.3524	5060.1216	5309.9816	7523.6183	4427.9855	8301.4828	6541.7853	8009.4639	6798.0829	3789.8104	5508.0247	4124.0505	9106.3653	4476.5691	6135.1304	6289.3839	4138.8598	6467.7694	4577.4084	5893.3265	7263.3121	6573.5201	5380.8628	4974.0511	4833.0397	4824.1973	7687.8297	5170.4151	4446.9110	6779.4779	6174.6462	6517.7397	5005.3379	7345.5077	4202.1812	7047.4330	5778.5515	6890.4156	4954.2993	6341.1975	7183.5690	8460.3687	10581.1204	3441.0988	4628.7868	6291.1995	4943.4857
fructose	1584.9541	527.1870	1465.5485	740.8061	2002.2213	1517.3885	1118.6783	823.2642	2171.9908	3780.6562	967.5914	874.9707	715.2463	1570.0678	2215.5801	9241.1053	7913.8140	1040.8169	636.5360	3371.8581	1332.5718	843.5988	1258.8916	908.2290	1011.2518	1404.8162	938.6258	709.9686	935.7924	1926.4003	753.5742	1240.8486	830.5191	1640.5619	1420.1821	718.8976	784.9039	1666.6272	1358.7792	1017.1162	1011.0665	2210.6993	930.8622	693.4311	521.3894	2329.9393	2253.7122	677.4554	1004.9273	933.0645	3874.9586	790.6851	687.8640	1481.7067	819.1052	1115.8424	1384.2709	711.2596	767.0009
fucose 1	1381.0541	1005.3521	900.5178	1388.8684	889.5470	1410.4186	907.6591	521.6645	1446.9100	919.8558	584.5675	1198.5730	1469.6688	1170.4511	1527.7242	1015.7526	889.5609	1502.0104	903.1794	1010.7769	1111.2960	1090.4643	1292.7810	1345.8900	1119.1753	1016.7661	963.2268	1507.1837	932.9042	963.2001	942.6914	926.1747	1219.6695	860.1678	1180.5125	1090.5221	1114.9476	733.1260	1023.6818	1390.3862	1141.1244	849.7217	1121.8646	1076.6768	1369.5877	793.4619	1195.5358	1478.1804	1318.2540	1026.1292	921.4139	1502.7852	1216.6784	1224.1992	1205.7751	1191.4795	547.3284	1578.9758	1376.5592
fumaric acid	245.9411	311.8118	272.4255	334.3360	794.7673	434.8130	398.0799	762.3110	276.3761	383.5166	420.4144	342.2716	327.9611	421.9304	465.5378	302.2692	349.8787	651.3646	448.0812	280.9882	3963.2946	286.0234	310.9851	1898.7250	373.0584	314.3579	534.6004	248.6526	292.6758	2023.2510	425.5137	400.1525	3180.3410	440.4891	345.5702	298.5701	433.2573	1181.3585	588.4638	1805.6268	1652.4479	370.9909	443.4768	484.5045	754.6708	306.9535	1317.6331	421.4342	296.6510	292.4891	308.5325	353.0276	430.5481	418.4498	394.1418	263.5603	672.4081	374.6722	502.1143
galactonic acid	286.9313	250.7353	417.4669	274.7967	303.0976	167.3882	303.1673	376.0101	304.5556	371.8359	248.0536	443.0862	446.6092	229.2218	431.3351	280.9074	166.1733	471.4422	249.6023	512.5432	355.2705	354.1242	439.5655	418.7396	139.3658	460.8096	272.5043	302.0911	395.6900	378.1158	173.6791	215.1055	302.1200	493.3825	222.9485	455.2665	271.2359	406.4481	263.5827	493.8238	274.3687	227.6766	257.9630	415.2896	599.8665	250.5219	240.1246	671.1339	179.0438	116.0287	104.5873	342.1466	389.0129	361.3412	394.1418	298.6496	397.0650	298.5026	407.4360
glucoheptulose	1529.2494	228.2334	2347.1479	408.7601	1914.3526	608.1440	1224.6486	309.5157	944.0139	589.8758	1082.4986	492.8711	424.2228	1424.0150	381.9310	343.9246	787.4176	740.1871	584.4102	1191.5980	79.9051	1421.6045	487.4094	180.9877	526.8707	2253.6760	317.9216	490.7617	423.6097	597.0249	358.9367	1241.7879	635.3222	632.1193	1688.8351	488.0880	1257.7665	1532.7272	847.9600	1084.0905	432.0416	1288.8123	302.9693	966.4456	294.5581	443.7572	1935.2418	351.8975	1057.5873	1370.5896	518.7529	1134.0407	522.7361	1915.7315	710.7629	708.0258	271.9853	544.5099	579.7718
gluconic acid	187.0834	182.4260	273.6868	207.2425	182.6484	381.3281	168.6311	270.7273	233.0230	304.6718	120.3790	263.8603	291.0235	113.5966	324.9264	419.7589	125.0111	360.9835	166.4015	343.4300	243.4033	172.8058	296.0339	196.6184	444.4409	335.8126	189.2391	186.4894	332.1486	240.1367	197.8012	294.9481	232.4956	368.5195	157.1787	287.9825	200.4265	276.3467	162.4405	369.6981	193.3052	134.1666	158.0709	230.7164	383.7856	205.2057	198.4081	406.6840	149.2032	181.2949	171.5231	131.7808	361.6604	288.6576	260.5819	205.0779	318.9951	209.9811	249.9934
glucose	202592.4422	154576.6998	305149.4057	279752.2066	350458.8223	565157.9005	213947.6847	89226.8013	369967.8441	296871.0628	145142.3592	338019.9937	272978.9517	342850.8783	287114.2865	424802.4587	280040.9259	410932.5088	268726.4376	308972.5169	282860.4859	242691.7254	377722.3120	422451.5078	325039.2838	271328.2197	57417.0240	293786.3171	289154.0874	355651.6965	216355.8760	162277.8258	324522.8435	287919.4853	241374.1103	241473.3470	326000.3460	365364.5691	86496.0022	582414.6639	261541.9715	187251.8234	233312.7133	243468.6589	367761.1830	182127.7220	440909.5385	253483.1726	422115.1091	213758.7958	245388.9452	308900.3437	209571.5850	318368.6178	156159.5535	550354.3537	53193.2727	260841.8613	255547.4690
glutamic acid	12408.4665	15975.5348	7841.0631	9496.5162	12724.1755	10374.1042	12111.9502	36541.8491	9344.7626	8926.9819	23141.0292	9635.8798	10715.2625	8809.8249	9450.4181	16040.5593	16672.2153	10210.0267	9994.1158	9505.4657	17566.8364	7574.5131	12477.2807	6066.3771	11669.3363	8884.1100	34805.7946	10716.0545	7131.0850	6494.3039	9660.4158	13577.0068	6882.8647	16746.3914	9652.5566	8802.5247	8470.7211	13889.5097	26382.7927	14870.9710	3315.5855	17198.7326	8702.6836	7284.2310	9789.2197	15492.1726	11626.7130	6748.2147	7943.7529	12288.1696	8773.8267	7121.0016	10350.3772	9223.5463	15907.6390	6876.7392	52886.8695	10772.8558	5277.5194
glutamine	101966.7786	77002.2545	110971.7902	117886.6419	70645.4359	115508.7268	64953.3737	50457.3892	107981.7559	119567.6322	71849.8179	131414.8810	120563.2132	82695.3089	56055.5062	100411.0387	113284.4710	88243.9651	47527.6844	110559.7411	57563.6584	107566.9397	59438.0254	59509.5630	26121.7396	66530.0813	46996.5750	55098.3622	67022.7639	89706.3038	62657.6189	43629.7780	60560.7550	32332.5968	104761.2843	62137.5235	117632.3686	35166.3089	79145.3132	63822.0320	52435.6016	81593.6089	109717.7008	148145.5948	46989.5447	88121.2973	89468.8130	35484.7573	60171.8878	120923.7110	43457.0596	152122.2451	63717.0720	97207.0201	53554.7216	115914.2666	50504.4798	63705.6005	56248.5063
glyceric acid	2868.2623	1770.4162	2614.5285	1943.0417	2212.5138	1132.0986	1959.0692	3141.0696	1917.2912	3119.7227	3704.3886	1949.0814	2012.5396	2604.6086	2344.7906	2405.3362	2462.8716	1671.6841	1958.7264	2855.4123	2266.8472	1788.4977	1764.2424	1753.9349	2834.0545	2422.5151	2653.1317	2555.2326	2664.8904	1351.9297	2070.6405	3306.4248	1515.5730	2042.8985	2295.2551	2422.4412	2509.5321	1782.4839	3424.5323	1493.9731	1095.6932	3157.9967	1781.5913	1698.3294	1624.3698	2824.9980	1654.4181	1411.8045	2019.5089	2109.0642	1589.7266	2239.0654	1374.7149	1390.3331	2148.1664	1299.0869	4334.1361	2314.9391	1973.3519
glycerol	14357.0771	14810.2586	18971.4125	18990.7424	15116.3758	14961.9265	12241.8790	26491.6928	32598.2864	10827.0440	22494.4483	18005.9770	7923.6753	12626.4690	35532.8881	18387.1506	8043.3987	49724.6294	38047.8095	17322.4007	28870.3395	11972.1233	12044.6924	42010.5250	12360.2167	10081.8418	24203.6761	8170.6371	16742.2125	97965.1479	13497.7583	27440.5078	39080.3985	8359.7556	23329.3341	21520.3412	11313.8974	29394.3658	9770.9506	24829.6012	53614.1399	9302.2162	15035.4008	41875.0353	40307.1606	8079.1180	30250.6173	22950.2515	11951.1748	24297.1450	15514.4767	23681.8640	23146.2678	24807.9442	22851.8203	13462.6265	24133.6584	14057.4136	20835.6169
glycerol-3-galactoside	326.8705	497.4524	591.5166	533.5636	1192.6446	408.0705	328.0473	362.5529	634.0392	658.9867	458.7168	1235.9117	512.6491	359.0465	547.2445	509.4784	535.8709	614.9247	373.9022	512.5432	323.3085	1459.9112	307.9949	252.5600	483.5313	721.0644	358.6080	451.5008	504.4807	421.8976	370.5153	428.3323	2634.5358	1487.9515	282.0299	546.3198	1799.0381	373.2105	486.2999	2111.0296	223.5927	445.1891	418.2294	407.5991	539.6649	500.1888	1062.2463	554.1859	277.3424	1880.6326	460.1840	559.7663	925.9318	1957.2650	552.9193	993.4194	295.4902	397.3172	505.3057
glycerol-alpha-phosphate	441.4328	212.1606	474.2223	287.3916	322.8434	233.7491	433.0962	1604.5736	242.7774	388.3836	295.4756	343.5163	259.6825	246.4641	252.7205	242.4562	529.7728	231.1661	301.7281	307.0056	315.9326	310.7100	306.9981	197.4411	326.3199	380.5877	1007.6980	294.4570	340.8133	165.8402	416.8298	417.0604	252.3883	385.8616	361.1766	296.4526	363.6481	248.8070	1462.9863	159.8453	152.3281	291.7107	240.3996	326.8483	320.3588	737.8854	184.1634	450.9346	403.7263	589.8128	292.8444	368.7446	297.8380	415.3347	573.4670	293.1913	1207.9841	335.5581	313.8215
glycine	22134.7031	35971.6743	30698.3233	28316.6556	19824.7551	25768.8628	25024.6676	37568.5546	42969.4338	21987.9615	29837.5643	36564.5670	57235.3738	44606.9651	49485.7222	20004.2372	62811.2296	27692.1068	25326.1120	45112.9118	22383.2719	37975.5682	85252.7795	56139.9020	25014.4613	42746.1509	97547.0595	34882.2516	55088.5220	31440.6565	29589.1241	83691.0596	17064.1832	32926.5635	38270.2298	72663.7083	72711.6234	14800.2194	39989.9959	14403.0440	26496.1781	23509.6439	18724.8206	59078.7918	47406.6562	36359.0236	53744.1679	27380.5782	43727.9418	57584.1008	30861.6138	21054.7101	75139.2609	27245.9592	75357.6763	27681.6241	51615.0864	35229.4822	50683.7604
glycolic acid	801.9363	674.2529	1206.9965	991.5581	992.2250	651.7243	805.3747	594.4918	915.8344	788.4479	801.6144	1038.0165	826.0591	658.2519	734.4097	971.9609	793.5157	63.7700	604.4586	896.3002	921.9823	627.3788	758.5246	634.2795	680.6830	706.1394	535.5465	562.7401	756.7210	1219.2575	858.7465	900.8129	411.5297	574.0233	805.9589	763.3654	768.1017	859.4288	661.0001	504.5396	769.6577	912.7393	945.1325	815.1981	766.4961	671.1935	520.9484	610.0260	493.2482	742.1005	806.3679	1022.8128	887.4357	802.6344	636.9780	789.9010	719.4179	1280.4732	779.7665
heptadecanoic acid	3777.4037	1522.0918	3149.2898	3374.2746	3189.9295	1978.9441	2947.8187	2412.7975	3857.3429	1713.1707	2948.3723	2468.0896	1558.0952	2827.7449	3074.4499	2992.7851	2135.8608	3269.3494	3071.4113	3083.0647	2901.1710	2644.8654	1885.8456	3421.4893	2000.4091	2502.7370	2450.6459	1840.9017	2559.9507	4482.9934	2573.3449	3940.4693	3258.6684	1600.6751	3297.4087	1968.2335	1601.0119	3294.3190	1172.8410	2344.1001	3490.1838	2682.3152	3092.2628	2755.7798	2687.5741	1685.2515	2936.4395	2792.0014	1865.9174	3210.1287	1711.0479	4779.1713	1879.2160	3139.9307	1992.1908	2422.7269	2007.9902	2110.1046	3592.4578
hexitol	874.4574	662.1983	910.6076	571.3482	939.8987	446.6986	578.6903	155.9452	404.2677	1400.7117	626.5177	916.0433	1056.6393	789.0909	369.5800	532.9764	452.0219	272.1611	1230.9703	1125.2536	1365.7631	440.1015	705.6970	506.7654	1198.2060	1045.6833	1088.1246	515.8451	815.4488	712.4497	1861.2607	2910.9689	445.0985	346.8418	345.5702	1448.3827	714.0945	660.9530	437.2613	781.3667	1001.2676	506.1739	300.7739	576.7911	866.4739	598.5165	553.5076	787.0283	1063.7309	458.0718	1054.2398	714.5182	1060.6680	489.0567	525.8338	389.8820	551.5257	1043.7298	939.3368
hexuronic acid	1067.8470	617.9982	665.9291	1011.0229	758.2376	7979.1659	1021.9228	592.1170	701.2365	1330.6274	512.5225	14474.9784	1249.1625	574.0687	719.2085	886.5138	547.3048	1096.6156	678.6376	875.4863	1644.8164	669.0905	9332.5435	1067.0045	1157.4160	445.8846	351.0385	1106.9403	1192.8465	1196.7032	1190.6665	446.1795	2139.7056	742.2415	545.1092	924.2969	892.9182	1089.2430	515.9274	2002.9777	2716.0721	546.8305	870.4879	558.8465	1895.2772	773.7964	1269.8117	4899.1723	427.4232	744.5178	778.1293	1326.2714	1487.1639	797.4427	1209.5111	610.5553	862.1262	831.6900	668.0674
histidine	21451.5333	19756.6551	22391.8666	22330.6673	18580.7715	15854.3332	17380.9802	19032.4439	14400.8189	21324.1079	13823.5161	17495.6811	20741.0231	16248.3761	28099.4839	18899.8333	20917.2577	13463.4336	17638.5619	21303.0665	9690.6488	16965.6155	13438.1449	12426.4477	12875.1904	18811.1048	15033.1511	14671.5939	17611.5752	12735.2039	18524.8025	12257.2549	20899.7391	12969.2837	17900.5374	15134.9639	24568.4516	15388.9994	19601.1563	12346.4868	13380.8194	23642.7941	16000.2922	21861.6652	16805.9381	18832.7498	19655.6263	12121.5004	20711.1569	19693.4627	16517.4687	21013.6041	21611.4904	17195.8967	14264.7587	14156.6165	16957.9475	19929.6802	12034.7868
hydroxylamine	1760.4761	933.0246	2078.5060	1937.3168	2174.9968	1341.0862	1409.8664	938.0463	1068.6541	1714.1441	1538.4795	1445.0086	1393.5550	354.9895	1353.8600	1675.8315	844.5874	1163.8018	1589.8363	1946.1033	1673.0906	194.0873	1108.3828	762.6162	1182.9097	804.0847	1093.8018	1836.5394	1100.4226	1938.3408	630.0691	782.4579	1758.0149	876.6428	1140.3817	1100.0509	1173.7553	1924.9307	1164.6679	2085.1328	1228.4235	1463.6354	1834.2816	1970.0621	1408.2888	1627.9649	1312.5457	1502.4128	860.1125	1069.6400	1175.5610	2312.8143	1148.8037	1563.7353	1128.2543	910.7644	1069.4731	1501.7769	1870.1631
hypoxanthine	12264.4753	11550.6998	2054.5427	1922.4320	2073.3061	961.7391	2006.9863	3293.8485	1634.4122	8212.5119	14541.2300	4154.5553	1901.7268	1884.4871	2619.3629	1542.3204	3980.5371	2430.0911	2763.6687	16580.9041	2339.3765	1350.9499	14303.3214	2152.9304	13538.8775	1447.7256	2832.9088	3635.9990	4245.7250	784.0927	3939.6202	15202.0394	2038.9989	14574.2943	2225.0263	14671.2274	4593.0079	1811.9229	3194.6636	2434.2921	1434.2001	26628.0005	1749.7575	2181.5522	2560.7206	14089.9339	1349.1749	2967.9502	11524.6293	14432.2842	1617.9652	8969.5604	2506.2967	3222.9976	9463.1399	1895.6064	5725.1226	4233.5903	2970.1339
indole-3-acetate	1085.7145	1038.3013	1379.7850	1530.8466	605.2079	6778.7253	872.6428	671.2770	440.0341	1060.0244	1573.1340	1611.7882	2045.0000	1001.0704	802.8153	1507.0735	824.0063	1015.7644	509.2288	3357.5485	456.0739	699.7359	700.7132	619.4714	1392.8082	1285.4162	340.6303	9624.3824	1375.7689	537.3224	4560.0405	1172.2779	428.9358	583.5614	997.6947	655.3720	634.8840	532.7509	835.7003	839.4111	376.8116	2019.6136	1300.7921	711.3757	638.5676	1003.7977	417.1657	3051.1834	984.7410	687.7121	1221.5794	689.1292	1257.2006	907.5064	1979.1150	1993.0769	325.7108	1283.5612	778.7027
indole-3-lactate	967.9991	521.5616	860.1584	1049.9524	574.6020	472.4506	775.8873	578.6598	449.7885	934.4567	437.7416	520.2529	1447.2824	873.2741	780.9635	1210.1447	650.2103	721.9671	1197.8905	1051.1039	322.0792	884.4593	598.0483	774.1336	636.4938	1171.6130	589.4797	884.4617	846.2567	359.5416	1058.4774	637.8018	673.8643	932.1375	1034.4812	512.4395	1787.0365	804.3494	580.2907	703.6765	530.9213	746.0475	727.7850	639.5973	1075.0296	1006.3628	426.3230	1419.1796	761.8139	562.0142	1097.1205	778.5951	1545.9211	1057.0269	501.5501	458.5013	635.4718	538.3340	824.4462
inosine	6592.0635	7471.4295	296.3889	212.9674	229.0510	90.1321	112.4207	118.7400	281.7952	2843.2793	6095.5523	596.1749	146.6311	258.6352	194.7658	84.3790	178.3695	548.8772	148.3580	8616.9707	165.9568	160.0369	7163.6217	395.7048	3349.8779	208.0173	140.9831	1500.6402	222.3951	145.9394	183.3279	13657.7888	699.9734	5765.3786	425.8317	4292.2101	423.6561	202.2744	153.2458	137.5205	495.2890	8443.3468	210.7613	356.3287	183.8301	6609.3324	51.8913	179.1095	5297.5906	4280.9774	89.9451	843.8810	168.1670	241.9325	1661.5600	38.2084	56.2439	255.2712	122.3372
isocitric acid	346.8401	231.4480	387.1974	295.4065	319.8815	388.2613	251.5644	220.8565	282.8790	391.3038	265.3809	453.0432	465.6376	521.3274	323.9763	269.1584	156.2639	859.7558	371.8974	401.9692	231.1102	266.4444	292.0469	361.1526	550.6649	317.1564	249.7956	390.4282	361.0310	427.2045	374.3749	196.3190	566.9412	247.1248	343.3407	320.8041	414.0548	283.9439	320.7945	351.8383	390.1737	313.0554	416.0339	353.7652	342.9344	442.9022	301.1733	520.4712	256.2784	503.9999	244.7342	418.3135	422.4437	730.9891	278.3276	226.1316	229.1728	291.2974	421.2654
isoheptadecanoic acid NIST	731.5173	590.6745	823.5828	1061.4023	676.2927	766.6180	510.5006	338.8049	813.9546	498.3769	1125.3608	812.7395	550.7061	534.5127	534.8935	844.8583	528.2482	1061.3144	736.7778	848.1680	700.7066	757.6216	699.7165	847.3513	479.2824	617.5221	1029.4605	610.7257	763.4603	1336.0090	705.3300	557.0199	742.2453	441.3562	847.2044	652.1957	591.6783	543.1970	540.4468	952.8209	587.9329	593.5855	654.2381	810.0711	566.5406	396.7310	728.5137	559.4539	659.1270	1093.8127	698.6430	974.4528	727.3731	675.9573	557.5893	596.5195	347.5368	775.0774	1066.9929
isoleucine	38131.3879	79239.5848	31284.7950	36102.5622	40125.3834	29218.6437	35378.4315	52765.6954	28341.0111	23730.3340	43750.4526	32177.2671	43255.0511	40577.3273	32674.1057	41586.0418	66062.2811	25280.2357	45713.3063	32510.0718	48274.9939	64064.1391	46416.5208	35699.8146	55862.7410	71446.0053	38265.0846	57655.7760	35615.9522	23366.2268	39779.2610	33436.2207	46035.3742	42818.4929	37939.1512	42660.5878	40297.7334	31031.5540	58427.5060	37657.4100	56982.2831	37515.8217	29744.7803	36762.1025	42632.4497	35733.1463	27913.4719	44120.9971	44660.9005	40642.6949	54250.4666	30747.2516	28590.4224	31235.2494	41743.5425	45320.6669	39252.3473	46104.2406	48959.3381
isothreonic acid 1	552.8421	523.1688	621.7861	416.7750	481.7968	609.1344	654.2517	590.5338	571.1772	930.5632	469.6603	609.8658	888.7411	662.3090	858.8698	450.7335	407.8107	906.4445	501.2094	614.0112	517.5394	543.9553	416.6403	547.8990	724.0223	548.4940	619.7579	590.0046	795.2310	606.3119	608.8416	513.8109	614.1863	664.2021	546.2239	519.8508	900.1191	1065.5018	622.1778	652.7761	508.6511	481.7800	569.7140	680.6135	1076.1046	465.9879	590.1368	1410.7509	358.0876	387.9711	629.6154	454.5835	917.8273	726.8358	906.8998	506.8466	504.5159	616.5623	598.9203
lactamide	636.9245	428.3395	495.6631	391.5853	451.1909	409.0610	633.0577	767.0606	469.2974	526.6053	752.3684	448.0647	620.1040	595.3681	449.3865	348.1970	576.2708	603.5372	288.6966	395.4648	420.4239	362.6368	670.8108	276.4175	337.3672	251.8595	932.9486	468.9501	371.6213	267.9978	280.7812	371.9728	329.4724	619.1127	460.3887	513.4983	507.6672	276.3467	776.4453	293.7939	259.2250	759.2609	526.9031	465.2782	332.1842	555.7653	438.5327	693.2592	775.8565	552.3452	258.3306	350.6096	390.0260	517.0918	713.5648	279.9353	693.3946	610.3863	547.8578
lactic acid	251631.4250	228239.8353	178722.5106	186098.0542	189829.9287	155185.6640	262825.8172	455896.8119	151498.5227	217780.0079	325187.3182	188451.0254	196801.3041	220963.7154	269351.6428	130115.6595	220635.4872	240281.8078	189774.9274	257385.1692	191980.0746	212857.6096	307540.3492	137297.2336	229953.5683	131118.0462	528262.7353	175310.9879	197178.7840	93244.6712	145578.7607	329448.5968	131136.2273	370649.0692	180913.8134	364575.2887	185074.0945	138790.6362	431158.0109	153128.2273	90759.9217	307593.1471	237394.0172	128602.6299	146169.6274	351869.5721	151540.0150	236996.6677	262156.1336	291087.1219	175735.9103	171512.1642	315517.8314	236192.5620	337974.7513	122730.9640	645846.7173	212113.8859	201255.2938
lactulose	379.4220	106.8840	524.6714	396.1653	259.6569	306.0529	336.3407	248.5625	264.4540	249.1885	301.8593	555.1024	409.6716	438.1585	353.4287	166.6219	257.6449	325.6823	277.6700	1274.8538	326.9964	311.5612	260.1510	180.9877	481.8318	234.1360	227.0869	441.6855	513.1454	303.8193	407.1809	286.4942	354.3382	453.4957	279.8004	239.2796	279.6370	489.0672	326.9243	240.2144	169.2534	383.1879	239.3018	211.4901	199.9555	273.6076	499.5813	517.3104	242.2358	453.2373	1318.8456	332.4746	259.3419	258.5459	439.9071	218.3339	276.1826	423.0502	303.1834
lauric acid	3488.3704	1509.2336	2287.8701	3434.9588	1719.8567	2038.3718	1996.8500	6825.1770	7717.9372	5118.0974	4857.1082	3348.0388	1527.8735	1806.3894	2267.8343	4799.9916	1170.8359	4438.8450	3489.4200	3619.0236	2677.4366	2068.5623	1525.0231	3468.3816	2570.6192	2205.1697	2411.8519	1973.9526	3244.4656	8630.3262	7676.6149	4255.1433	5332.4795	1213.9465	3386.5882	2245.6284	2705.1580	2694.1432	1648.9245	2639.6800	3826.0182	2380.4404	2316.1784	4072.1453	3907.7327	1591.1989	2603.7244	2567.5877	1317.3763	5757.9266	2280.0026	3672.9377	3631.8002	2891.7682	4324.3523	2479.6497	3024.5772	1890.8595	5953.0334
leucine	75421.9513	133481.1825	70667.9439	66269.5156	82799.9459	47293.5938	71828.5457	100841.1596	59671.2190	51842.8807	90713.7465	50160.8408	77268.9858	72509.1390	60978.8063	79729.6331	97110.0134	25925.9066	101725.4638	68263.2154	96009.0916	103358.3093	81207.9796	53582.2174	108560.8586	132350.2920	87040.5068	71428.7307	74720.9083	46701.9389	84706.1767	70000.3944	105741.9875	83834.2753	77484.6465	90264.5226	72310.7703	70053.4222	113268.0392	71074.9010	124349.5999	66725.5124	74926.7251	76364.5808	65224.1971	72131.5009	68256.4465	72300.1931	94140.1862	83110.4254	109120.0899	56544.8631	56824.2496	65718.4165	91007.5354	82380.5133	88266.7842	90127.1975	71889.5803
levoglucosan	199.6958	134.2077	152.6088	219.8374	260.6442	240.6824	209.1763	124.2812	421.6090	534.3924	163.2412	200.3845	324.6032	242.4071	506.3912	242.4562	110.5281	297.2136	163.3943	411.0753	1127.2770	293.6848	316.9656	705.0292	197.1516	288.2392	193.0238	266.1019	152.1144	952.5864	231.5721	255.4965	345.6352	143.9394	157.1787	260.4548	217.2288	202.2744	328.9676	225.9266	835.5774	133.1502	184.4161	310.1854	737.4703	226.5813	494.4940	356.1119	166.7565	319.0791	453.9088	362.6996	220.8459	125.6388	270.8558	174.6671	249.3199	199.6879	148.9322
linoleic acid	1675.3427	757.8313	1055.6490	2834.9860	3346.9084	429.8607	847.7628	2937.6284	3831.3310	247.2417	2888.1828	1328.0139	369.3760	1309.4041	2873.9836	1623.4951	991.7041	2386.8187	3037.3291	1974.7225	2154.9800	831.6812	776.4660	2234.3748	530.2699	767.7050	2832.9088	570.3742	1746.4275	3587.4561	1115.4056	1790.3539	2351.0652	854.0980	2800.2335	517.7333	1290.1708	2727.3808	35.7573	2163.7160	2841.6759	720.6372	2330.4487	2487.8924	2274.7627	404.4262	2033.9371	1079.9251	791.6545	1628.0284	681.9090	3386.4050	1009.0022	2075.6354	2216.3473	1518.9804	2145.6618	1680.8784	1968.0328
linolenic acid	2668.5665	1417.6188	1524.8263	3021.6188	4539.5530	731.9518	1740.6782	1165.2355	1545.5383	427.3193	4634.5896	1941.6136	496.9786	2370.3155	1120.1410	3057.9386	794.2780	3396.8893	5242.6505	2073.5887	3049.9175	1237.7323	1110.3763	3623.0437	903.3283	1002.7739	3479.1602	947.7154	2471.3778	1233.8514	2075.4649	2899.6970	4736.9427	874.0414	2737.8079	1111.6972	2265.8999	4728.2831	621.1562	3066.5294	574.5708	1198.3515	3465.4859	3518.4258	3063.8344	371.0802	718.3390	1862.7390	1111.1249	2239.5966	992.5333	5365.5357	1758.6625	1970.7634	2261.1786	1957.2078	2823.1067	2319.0564	3511.6089
lysine	51688.6308	67561.1064	42952.4281	65866.4805	46033.3184	38109.0350	39143.6040	45480.5987	26852.9156	44361.3865	33855.6677	35165.6095	43043.4994	32347.6566	31325.9462	52041.5642	49835.2273	34513.2155	46543.3091	46662.2494	25288.1309	40088.3960	18592.3244	28345.9572	43770.2086	43840.3405	39049.4806	44578.6124	45236.7072	23814.6588	49565.1117	18905.7988	56360.9145	37452.8495	36856.7361	31201.6361	29793.9432	30786.5456	45219.7634	32754.8920	34236.4045	41096.6464	49919.6823	61475.6794	29029.0248	47412.7687	28238.0472	36213.8385	48322.5222	36696.5089	48465.7443	45937.1097	26884.4387	41703.7616	36855.0631	34719.7745	39163.3644	63502.8246	43750.9658
lyxitol	1901.3142	1117.8615	1603.0226	1150.7112	867.8267	1721.4238	1408.0234	1133.5715	1222.5577	1992.5343	584.5675	1425.0946	1883.8177	1136.9806	2222.2306	1536.9799	770.6478	1743.4253	1169.8228	1455.6749	972.3840	1418.1995	989.7699	1256.2188	1503.2811	1775.1429	1125.9724	1503.9120	1824.4102	1156.9015	1600.7421	1228.6374	1652.3351	998.9045	1628.6390	1286.3925	1957.4591	2303.8391	1066.5906	1515.4049	1442.2173	848.7053	1085.6400	1498.3752	3308.9412	1193.6129	1206.7281	2851.0022	848.7028	820.6617	1406.6989	1120.7417	4198.0976	1373.7197	1725.0710	835.9071	809.2402	1220.7727	1124.4382
maleimide	2050.5606	1453.7825	2463.1810	2016.3208	1396.0261	1782.8325	2149.8159	2154.7358	2405.0137	2163.8514	2467.7685	3913.0982	3053.5084	4261.9024	2563.3083	3260.8755	2404.9396	3507.3480	3000.2396	5556.0208	1814.4612	2280.5260	2396.1801	1502.1975	1923.0781	2179.0509	2603.9295	1713.3037	2845.8873	2649.4637	2085.1137	4753.9250	1423.5694	2433.9626	2679.8413	3914.2331	2454.3248	1874.5995	2046.3419	1303.7661	3617.5692	2255.4215	1704.7512	2882.6738	2723.0500	2078.5624	2206.9082	3120.7200	1537.6704	3043.3374	3165.8569	2155.6445	3163.7690	2704.8675	3821.8682	2185.6787	2311.8750	1833.2177	2661.6314
malic acid	255.4004	368.8702	219.4539	195.7927	1604.3440	220.8731	325.2829	868.3854	252.5319	402.0111	368.4325	292.4867	324.6032	396.5740	239.4195	240.3200	251.5468	616.0634	221.5346	277.0856	12888.0834	284.3209	365.8062	5488.0392	512.4242	271.4486	738.9785	218.1163	254.1658	4171.2138	239.2912	365.3975	7105.4140	465.6352	288.7183	278.4537	279.6370	3190.8076	678.3680	3868.4349	4504.8135	242.9228	186.6115	438.3613	1040.6287	415.5415	2953.7366	410.8983	365.9866	338.4172	243.6884	297.4136	375.8432	466.2132	495.9462	183.2446	987.2059	319.0890	254.2486
maltose 1	739.9255	572.9944	2096.1632	567.9132	1289.3989	737.8946	756.5361	853.3450	3527.8592	761.1929	861.8038	1196.0838	1124.9179	620.7245	1595.1797	748.7303	1043.5380	1513.3979	1193.8808	1584.4611	667.5152	1014.7021	1172.1746	784.0056	2442.3006	857.2551	1912.2607	595.4575	1231.3565	1195.3765	1100.9323	659.4063	1474.5444	3906.3063	1144.8407	923.2381	734.4972	20537.0256	601.7451	1743.1175	4802.3432	1272.5497	3210.8160	1321.4925	1176.0824	14236.9980	2145.8596	1509.7879	611.7330	1243.6831	1428.6622	1731.2860	1181.2215	1678.9907	2274.2544	995.7587	794.9694	828.6020	915.9331
maltotriose	139.7871	47.4147	147.5638	123.6585	96.7543	117.8650	115.1852	57.7868	100.7960	109.0200	87.5483	88.3683	101.8582	89.2545	97.8580	147.3963	131.8715	110.4587	182.4402	98.8662	125.3896	108.1100	110.6389	83.9125	124.0696	96.0797	128.6826	135.2321	78.9455	42.4551	167.8898	94.8718	195.1968	133.5341	175.0146	81.5245	158.4210	1402.6259	68.4498	148.2364	159.4545	157.5441	136.1166	202.5178	142.9789	558.3304	202.4780	187.5382	112.3412	164.3741	145.3763	175.3048	83.0705	84.1053	153.1736	99.0300	108.2904	143.0754	132.9752
mannitol	9113.4858	2966.2306	2106.2531	1233.1502	2080.2171	1221.2403	42611.1382	1760.5189	1481.5925	2315.7006	1439.0756	1762.3877	3504.5949	1691.7785	1912.5054	4397.3221	2344.7208	1865.2714	5096.2974	11750.7694	1523.1148	1857.4497	17109.1646	2839.0381	2292.7374	1905.7367	1632.1869	2192.0690	2898.8385	1804.3418	2337.9132	921.4780	2449.2853	11188.2508	2023.2579	15047.0869	8413.1135	1807.1747	4556.5077	2173.5389	1460.0335	5725.4572	19487.7324	7476.4947	12845.5289	394.1659	1710.3793	2206.2079	2539.9647	1792.4024	2197.3787	4347.5589	6073.2614	4928.9851	1365.4866	2392.3161	1550.4841	512.6010	2212.7072
mannose	9548.6124	10659.4644	15505.5541	17573.2493	17405.8980	23037.1672	15814.4620	5853.0920	18740.4651	11942.5517	11391.3141	19108.7139	23947.8786	29914.4572	13982.2865	20723.0611	10657.1983	22548.3760	13077.5562	13878.9947	19145.2701	12202.8148	11126.6883	22129.8540	12517.4282	10826.2265	5726.3740	14199.3721	14274.6857	21143.9675	13040.4034	11781.9563	18714.0317	11458.7874	12753.7706	12077.2671	10981.4534	18721.3041	2847.3065	31110.8965	17132.9006	8867.1912	19734.7183	22721.7249	14589.2270	5219.0641	26157.3062	18016.3109	11849.3656	9339.1056	6212.4843	14180.3442	16988.9230	12600.2178	9812.4504	17645.2809	5782.2060	19355.3200	17472.9402
melibiose	138.7360	122.9567	224.4988	115.6436	256.6950	171.3500	121.6355	114.7820	138.7299	182.0244	153.2096	164.2904	111.9321	187.6373	147.2620	108.9451	159.3130	112.7362	180.4354	165.2106	103.2620	165.1445	79.7398	128.3367	128.3185	166.9735	110.7049	136.3227	115.5299	173.8006	159.2058	116.4763	119.3560	145.6736	186.1620	112.2285	199.2264	117.7560	92.9691	147.3434	132.7303	66.0669	177.8298	108.9494	87.0774	126.5435	167.8838	108.5193	119.3625	161.9568	140.1470	307.0856	109.4099	244.0092	106.4743	146.5956	113.3272	132.7822	192.5481
methionine	4454.2674	7180.5123	3165.6858	4208.9695	4092.3113	3410.1624	3887.7296	4254.0595	2201.2541	3240.4234	5760.8623	2407.1030	3597.4986	4896.8265	2997.4936	3071.8237	6423.5899	2532.5786	3062.3896	3438.2025	2609.8246	7691.1358	2969.3097	3223.2256	4744.3857	6715.3200	3726.1171	4856.3597	3179.9613	2654.7706	4098.8260	3501.8044	3571.9780	3530.8500	3343.1132	3708.8338	3624.4797	2971.4396	3659.5091	2173.5389	3464.3504	3621.4812	3923.2330	3620.9665	4048.5616	3450.8752	3690.3901	4634.7223	5200.1697	3240.3445	4937.5654	2571.5400	4740.0817	4154.3858	5164.0052	3030.1631	3770.8579	3717.9013	2856.3071
methionine sulfoxide	733.6193	770.6896	805.9256	968.6584	934.9623	423.9179	693.8754	315.8485	376.0882	739.7782	611.0144	420.6829	700.6951	615.6532	262.2213	994.3908	662.4065	499.9110	1439.4735	672.5504	1437.0631	597.5847	760.5181	1196.9865	1621.4021	869.3816	852.5220	1402.4879	826.0390	1221.9109	781.5558	1063.3162	769.5978	1650.9672	312.1279	876.6527	555.6735	1491.8925	663.0434	760.8279	989.6871	633.2256	652.0426	710.0940	1216.9335	198.3655	688.8321	815.4751	681.0686	807.3667	825.1936	465.4644	1343.3102	588.7370	712.6308	477.2156	401.2623	494.0733	670.1950
myo-inositol	12684.8875	9888.7749	9416.3386	9785.0527	12305.5651	9367.7943	6836.4697	8785.1792	8019.2413	16599.2611	9273.7390	8738.5059	10781.3025	5781.2574	11136.8052	5718.5480	5247.4182	11272.4799	10180.5657	10292.4928	10445.4450	9909.5198	8286.9557	11347.9258	13882.1932	12624.6897	15369.0505	8722.4714	13048.1429	6093.6339	10649.4216	12121.0527	15470.2828	9083.7879	8309.2917	11915.2770	7701.4193	18077.4447	7026.8296	11105.2300	18203.6512	7606.8385	7824.5117	10014.3756	16820.9885	12727.0263	16346.7901	18745.3920	8119.2861	7442.7607	10757.8473	8136.5604	12394.7211	10247.3465	10417.6729	6398.7439	8142.7697	7058.0424	7943.4061
myristic acid	15078.0841	6049.7925	5371.5760	19493.3913	7557.6942	6873.8097	7073.2904	4356.9676	15617.9575	5109.3368	15972.0980	11959.5930	5123.1334	7664.7302	10717.8211	19140.1533	4780.1510	20374.5035	21488.8527	12102.0046	7383.2344	20554.5285	14148.8256	19142.7350	8120.6072	6711.5888	12293.9157	5928.4014	11204.4778	47015.0453	17836.8404	16801.7103	17730.5877	3052.2082	12024.7289	25750.0845	17937.5740	10764.2276	5303.3255	9882.7260	21162.0229	7682.0531	9479.8658	11299.9789	16690.9099	22853.0708	13060.3385	24362.0559	4934.2370	16572.7729	26039.0944	19218.2413	11292.5178	9596.3093	14257.2868	7360.9727	13779.7489	8254.1114	22494.0835
n-acetyl-d-hexosamine	265.9107	163.1387	215.6702	148.8482	164.8772	115.8841	106.8918	106.0744	140.8976	155.7428	167.8010	146.8656	177.9721	178.5090	243.2198	135.6473	149.4035	231.1661	103.2491	195.1307	165.9568	130.2428	121.6032	140.6768	260.0362	118.4672	211.0016	172.3119	171.3694	172.4739	210.3447	212.2875	216.3328	158.6801	129.3101	199.0467	207.6275	169.0368	143.0294	136.6275	155.8913	227.6766	140.5075	187.1367	226.8312	241.1167	141.4293	178.0559	167.6342	197.0071	128.6424	169.2598	179.3106	112.1404	284.8655	159.8516	129.2770	125.5770	140.4218
n-acetylglutamate	297.4416	479.7723	343.0544	345.7859	339.6273	187.1974	279.2088	339.5965	237.3583	402.9845	181.4804	363.4302	338.0350	197.7799	538.6938	436.8484	180.6563	579.6234	694.6763	448.8006	371.2515	188.9798	960.8642	598.0819	463.1363	411.3705	312.2445	631.4467	452.4922	704.4893	519.1074	458.3907	390.3937	504.6549	170.5556	732.6614	226.8300	615.3700	264.6044	335.7644	288.6216	271.3824	138.3121	238.4070	784.7716	207.7707	545.3678	539.4357	313.3267	282.8201	449.7253	268.3977	881.3574	191.0540	444.5770	148.9349	272.8248	200.7173	502.1143
N-acetylglycine NIST	184.9814	273.2372	230.8050	220.9824	233.0001	181.2546	91.2266	147.2376	157.1550	163.5299	114.9072	113.2608	167.8982	221.1077	113.0592	184.7794	165.4111	267.6061	465.1223	251.0681	379.8567	142.1605	466.4777	165.3569	183.5550	244.3970	361.4466	142.8662	162.7047	189.7212	247.0102	135.2628	477.4241	206.3709	120.3922	271.0424	194.4257	147.1950	122.5966	401.8457	338.5068	141.2815	305.1647	448.6153	165.5546	102.6028	254.3693	215.9850	223.8048	293.6978	184.0736	216.4107	184.3759	178.5939	423.0954	112.2860	97.3775	153.3686	461.6899
N-methylalanine	12418.9768	27078.6078	11855.5563	13507.4031	24871.7745	11960.8251	12242.8005	12977.4939	11570.9448	12244.3033	13114.0099	10091.4123	10989.4962	14340.5611	12601.8243	12545.7724	11443.8537	7252.6946	25156.7032	8259.2312	37524.6802	16062.4285	17833.7998	14948.7575	9554.2054	15593.8332	19497.3006	9199.0556	14723.3269	7961.6583	20758.5083	24508.8738	19135.5077	12745.5707	15591.9054	9873.9891	13534.1912	23131.4561	7296.5422	22765.0072	29897.2812	16807.4134	19547.0090	15496.4548	18853.8695	10830.5839	16913.5250	12121.5004	22195.2897	12896.1119	14763.5401	15745.9974	6083.3919	12739.3549	10478.3820	15726.2815	8518.8481	22339.3167	15988.9371
oleamide NIST	9234.3543	4220.7107	3610.8997	6529.8567	3840.5527	4087.6387	9488.4929	7399.8788	3255.8185	8482.1416	3377.9063	6275.3948	6694.6605	5823.8562	8042.4037	7887.8366	3930.2278	3982.2065	10192.5948	11363.1098	6437.8952	3008.3535	7325.0947	5191.0550	6960.6418	6179.8854	4029.8458	7250.1863	12046.8835	6567.2736	7844.5046	16099.0950	2910.5467	12683.1392	5122.2425	9960.8073	10621.4057	14858.1478	7285.3042	5468.6739	4470.9628	6685.9679	4009.9525	3738.8882	9115.1762	3526.1173	2130.5974	10615.9268	4607.7453	5425.5526	9659.6809	1003.4688	11675.4524	4092.0856	9132.5090	2636.3823	4042.0037	10618.4579	4555.1982
oleic acid	7940.5357	4261.6963	3962.7827	9037.3767	12954.2138	1529.2741	4194.5829	12445.5386	17707.5773	786.5011	15801.5611	6012.7791	1465.1915	7074.4334	10726.3718	9841.3712	1850.0122	10701.9664	17054.1517	5948.8839	9373.4869	3462.9264	2485.8874	11522.3321	2433.8027	2563.3698	10488.5750	2112.4565	7106.0535	25272.7262	6234.1137	9591.4499	14597.4918	2392.3416	8862.2040	2261.5098	3354.4440	15740.3681	1361.8441	9790.7480	14364.2709	3645.8752	11221.9393	10682.1715	8934.5712	1019.1881	10935.8459	5157.3007	3035.8459	6831.1925	1820.8645	17165.3617	5328.6664	6406.5384	7086.1471	5673.5633	9147.6043	6418.8351	10510.3592
ornithine 4tms	50873.0311	48647.4684	28598.3764	56060.8180	28012.3395	35545.7181	46967.9017	78798.2601	23851.7967	59457.7296	57579.4405	46333.6217	36633.1465	20857.1539	24067.3562	41540.1140	53654.9270	35275.0388	37919.4999	31741.2569	29573.5047	41745.7996	44494.7923	27515.0593	43200.8483	38946.8040	59312.2532	47875.4405	33975.4272	21285.9268	38730.4324	36912.6634	26306.8162	43438.4727	45149.3066	40682.8254	28292.5445	23370.7667	64693.2149	41919.6537	18828.9980	52940.9127	47001.9561	59068.5378	33912.8844	68188.1321	21953.0900	48843.1670	44201.0037	38399.4725	32461.7991	45107.7366	41911.0752	43269.5736	55940.1203	44391.1881	80295.2644	55938.3571	46911.5202
oxalic acid	567.5565	430.7504	501.9693	475.1693	806.6148	221.8636	386.1007	330.8889	192.9213	262.8160	284.5321	1181.1483	613.3881	356.0037	576.6969	529.7721	456.5955	239.1374	557.3449	222.4490	692.1014	1441.1835	464.4842	543.7856	356.9124	430.9596	340.6303	624.9032	709.5463	317.0865	429.3733	420.8177	482.3973	263.5998	1610.8031	565.3775	624.0826	562.1899	360.6384	462.5691	3227.3956	583.4213	2610.3660	1292.0121	507.4140	426.6568	1876.2281	363.4870	270.3211	308.2014	337.8169	597.2453	387.9999	233.6258	463.2567	267.4591	231.6912	541.4219	356.3735
oxoproline	88354.8821	72006.0324	85435.6788	65202.3884	102613.8408	63673.8625	76170.5655	90779.9209	63335.6405	97271.1052	70433.5413	85632.6279	71572.7599	68015.9864	74700.7716	67197.7459	62522.3319	77477.0899	74302.2916	59324.9295	100363.3067	43329.1435	93704.1985	94182.6840	82654.1163	76473.8668	100638.2796	104742.7260	57859.3149	110598.1942	67662.4707	110056.0400	61140.1291	73866.9077	67359.4391	85253.4149	70806.9713	107501.7283	76859.9079	79667.2557	59372.3196	87266.2125	56331.4349	72673.1176	138247.7342	56902.6756	106647.8995	114246.5899	70882.9209	73284.2408	69465.8237	84472.7301	99153.7163	72819.6023	138778.0856	45676.2393	72263.3036	110045.5552	83641.3958
palmitic acid	34069.1548	17836.7621	28600.8989	36669.3304	33898.5542	20439.1841	24621.0588	33799.7459	39025.3847	21016.5159	34850.6180	23535.8419	15091.8087	24499.3461	38049.6427	35568.4289	19012.3626	40746.7294	39541.4135	29787.3484	31980.4932	22269.8177	22006.1833	35540.2164	18786.3397	20228.0476	26847.3458	22835.6876	26853.0069	60944.2989	28131.1848	34210.2247	45211.0715	16205.3181	26507.4654	20622.5133	19817.0228	43620.0499	13773.7303	29993.7654	38121.2160	21662.8206	31955.5781	29075.3995	30586.7428	17716.9440	27182.9232	25543.1252	15855.9099	29549.8632	16603.2303	52517.6889	24761.0766	27195.0807	25089.6492	21897.3343	26691.4954	22583.2654	36620.3041
palmitoleic acid	5343.4393	3294.1153	4633.7568	5182.2079	5823.0282	1185.5836	3457.3978	7904.9197	8879.8005	1390.0044	13717.7285	5472.6122	824.9398	6016.5647	5611.1561	8399.4512	443.6370	8958.5412	15624.7025	2945.1724	5284.8026	1680.3876	931.9586	2495.1616	818.3492	1335.7881	10655.1054	1017.5126	3925.1294	51966.3716	4678.7211	7817.0645	8445.6828	1207.0096	3359.8343	2280.5675	1437.7903	14609.3407	1411.9044	7282.3376	8954.3969	1333.5345	4804.6981	7257.3141	6990.9176	1005.5078	10947.0382	1637.2718	3073.5855	6568.9192	958.0195	10022.5981	6367.0472	5043.2021	7887.5065	2655.8764	9975.3126	4601.0573	9632.7229
p-cresol	58648.5550	54049.5281	77853.1677	66335.9248	57791.9256	53976.2442	58174.0358	45785.3648	64718.6047	51513.8740	55005.8845	81333.6962	66821.2411	64347.4235	61849.0771	65595.6125	46289.1801	60137.3535	62713.3274	71341.0767	74667.0450	54087.3697	63078.1459	58620.2555	46119.8820	60995.7024	56982.7203	59092.0720	64580.2686	76689.8349	55252.1363	63276.7044	70540.6602	49280.1564	69967.9369	68243.3883	69202.3589	56874.2470	59707.6190	55333.2642	60561.5476	59569.9615	64001.1689	77443.8211	58217.1541	53981.9150	65662.8969	51149.4655	52842.5009	74511.0031	67067.6374	70375.8068	67080.4128	61278.4881	57809.0250	44855.1477	46742.0165	67617.0139	70976.8386
pelargonic acid	4306.0721	2098.3008	2963.8891	3352.5198	2303.3443	2241.4166	2372.8143	2568.7427	3469.3325	3972.4145	3684.3254	3748.8078	3637.7941	2300.3319	2851.1817	4448.5903	3056.6744	2824.0984	3411.2313	3057.0473	4155.0670	2259.2445	2790.8920	2665.4545	1937.5245	2332.9651	2461.0540	3304.4622	3635.3418	5317.5015	3078.9439	3149.5575	4309.2502	2019.4866	3306.3267	3124.3986	5212.2898	4223.0719	3099.6512	3008.4850	4623.2909	3221.0143	4053.8611	4783.5210	3591.6740	2317.9690	2630.1788	3395.7058	2575.0714	3312.8625	2823.8565	4495.0567	2872.0093	3165.8891	3159.6725	2822.7459	2816.3910	3959.7913	5208.3723
phenol	3594.5244	2908.3687	1227.1762	1115.2166	2802.9123	981.5483	987.8280	14743.5540	2507.9773	3182.9932	4321.7867	3109.0710	1194.3158	1474.7278	767.6624	2399.9958	3025.4217	3730.5429	1080.6075	1329.4904	3111.3830	3004.0972	4113.5754	2180.0785	1065.6385	2349.7557	1055.9540	2578.1348	3249.2793	1373.1572	1050.7584	3993.0715	999.6068	2296.9601	1799.1946	748.5428	2941.5893	2335.1774	5718.1107	1031.4040	1639.9766	4323.8230	3420.4796	817.7616	1010.5278	4211.8463	2439.9105	3364.0983	3420.2635	4458.6464	1065.7444	2824.2207	4295.3508	3646.6391	4324.3523	2010.2317	16147.0284	3357.6395	3762.6660
phenylacetic acid	156.6036	203.3206	254.7683	160.2981	101.6907	203.0448	120.7141	125.8644	111.6343	184.9446	135.8823	174.2474	254.0859	221.1077	221.3680	128.1707	96.0451	237.9986	107.2588	314.8108	194.2309	146.4168	213.3039	230.3479	182.7052	111.0047	154.2298	231.2033	129.9712	221.5626	176.5737	227.3167	108.1664	107.5210	180.5883	142.9325	184.8245	106.3603	156.3107	238.4285	97.0980	164.6590	178.9275	175.6009	215.0059	150.4842	112.9400	164.3593	149.2032	215.1366	194.5323	188.6038	183.3629	221.1658	282.9976	102.9289	98.2169	163.6618	245.7382
phenylalanine	15552.0989	25786.3567	15130.9690	15465.3296	12480.3152	13671.3538	14716.0563	22682.5125	11785.5426	18393.2233	33209.9988	17699.7994	18612.0741	17953.3399	23657.8729	23103.8313	20428.6471	15064.5152	19876.9632	22784.7588	11722.6978	17839.8597	21261.6132	9844.9057	26383.4754	19360.5317	25122.4317	17631.4323	20987.9374	11974.9922	17868.6816	21778.2553	13198.7882	18004.5602	19299.5394	23947.0174	17617.1316	12992.0951	25449.0151	12001.7925	15777.0915	21075.3336	17402.0741	17017.9016	14474.1988	18650.6298	11889.2221	18153.2770	19060.2676	20035.5058	21352.5385	14223.8682	21313.6524	18846.8523	29683.9233	16838.2251	39280.8890	20589.4739	16085.7430
phenylethylamine	699.9863	695.1475	282.5154	921.7140	514.3774	554.6590	509.5792	492.3753	552.7521	676.5077	988.5665	425.6614	692.8599	1284.0477	315.4256	257.4094	634.2028	1352.8342	816.9714	641.3295	271.6775	763.5804	192.3722	418.7396	401.1016	532.6362	694.5074	579.0988	554.5437	644.7869	521.0372	385.1233	236.2255	209.8393	302.0953	139.7562	550.8729	356.1169	756.0125	641.1672	307.3286	648.4718	372.1253	560.1283	145.1290	835.3581	504.6687	389.8266	136.9159	482.2445	230.0920	1010.7228	392.0521	606.3887	656.5917	555.9718	413.0147	911.9769	478.7107
phosphate	12348.5578	7368.5637	15416.0068	15145.8785	11299.5181	9474.7642	14421.1823	12842.9219	9553.9414	14167.7268	8269.6691	14406.5240	11464.0884	11108.1283	10082.2195	20086.4801	6678.9480	10489.0203	16066.7692	17227.4371	19376.3803	8666.6800	13225.8378	8639.6924	10791.5017	8968.0632	8310.4334	15199.4354	12767.9829	19477.6048	13686.8755	13926.4358	17795.2389	12838.3509	12839.6058	11268.3750	12572.8640	12383.3725	14870.9700	9280.8504	12147.0510	14093.5894	10032.0164	16976.8853	15795.4102	12750.9669	11535.1400	18063.7222	13302.7801	12653.1767	18305.9111	17506.2993	11621.7605	10330.4134	17037.7613	10925.2742	9072.0528	11195.9060	13465.5999
pipecolinic acid	1412.5850	553.7071	568.8145	452.2696	249.7840	527.9165	504.9718	364.9277	1054.5644	1473.7161	539.8814	405.7475	436.5353	2282.0753	1058.3860	973.0290	506.1426	450.9447	458.1054	740.1957	317.1619	912.5509	288.0599	584.0965	407.0501	1245.3052	1288.7180	736.1426	787.5290	216.2557	682.1728	1310.3587	416.5028	249.7261	795.9262	209.6343	933.7236	823.3423	362.6817	420.5985	428.4784	363.8760	454.4540	603.7080	499.8888	598.5165	719.3564	426.7021	880.2988	383.1366	475.8721	519.8694	625.0546	634.4238	756.5282	724.4008	392.8677	755.5204	665.9398
piperidone	340.5339	115.7240	311.5237	101.9038	274.4662	884.4830	597.1199	136.1552	373.9206	77.8714	155.0335	382.0996	277.5917	2423.0568	116.8595	1163.1488	316.3391	137.7887	156.3773	1965.6164	172.1034	199.1949	169.4470	240.2200	152.9625	209.8829	249.7956	482.0371	186.7734	559.8767	128.3295	250.7998	129.3024	84.9763	160.5229	149.2851	156.0206	135.7993	316.7079	149.1294	331.3804	378.1058	141.6052	242.2523	205.3307	159.0344	180.0935	199.1276	83.3782	116.0287	260.4223	122.1089	284.6683	83.0669	3597.7117	509.9657	575.0306	116.3131	628.7067
proline	185993.5169	132376.9829	124402.6220	117901.5267	113142.2865	165215.0872	178815.2888	106742.5392	225490.3574	203034.0860	134131.3331	157644.0895	188143.3541	180496.9420	146470.5550	99681.5340	187127.1700	127582.0616	90886.3089	135324.4259	100837.8203	138042.9056	132225.4852	179092.2188	199714.5891	202320.5873	122471.7365	221260.4613	164323.9971	117087.1912	387432.6538	157400.8493	86182.5173	117669.5643	169110.9183	131960.5807	124990.5425	116236.5643	161504.7011	86196.8023	85178.1219	148583.3888	105468.4465	114384.0879	221563.6048	206159.0153	107724.3905	106564.8985	151101.5726	93901.0990	161065.4529	92905.4951	145748.1422	98517.4012	130770.0949	210790.4990	89683.7940	116508.6511	173521.9877
pseudo uridine	1289.6145	1125.0943	1551.3121	1189.6407	1028.7547	1264.8206	1278.0946	1029.0803	1517.3588	1596.3636	1177.3426	1467.4118	1504.3678	1698.8783	1388.0628	1209.0766	958.9268	2528.0236	1214.9316	1447.8696	1346.0942	1196.0206	996.7471	1509.6016	1616.3034	1549.4022	1213.9686	1247.6253	1299.7117	2024.5777	1211.8939	1015.4106	1970.6179	1024.0505	1121.4311	1256.7473	1562.6068	2393.1057	890.8688	1740.4385	1842.1899	1310.1570	1209.6818	1359.9453	2712.2997	922.5705	1565.8975	3309.3118	692.4783	806.1581	969.5241	1020.3948	2309.7641	1736.0992	1951.0955	1157.9496	847.8554	1375.1706	1341.4537
pyruvic acid	318.4623	335.1174	636.9208	478.6043	676.2927	2347.3961	3315.4897	16080.5667	735.9190	233.6142	672.1158	530.2099	2356.1713	4854.2277	458.8873	2318.8210	4023.9861	6921.3186	1241.9969	508.6406	1524.3441	2349.4781	488.4061	1538.3951	1385.1601	1707.0476	8563.0676	1037.1431	199.2891	679.2816	386.9184	495.0244	1191.0738	1049.1966	1160.4471	273.1599	2070.2740	434.9375	1412.9261	453.6392	1282.7628	485.8456	3131.7806	525.5208	365.5101	671.1935	659.3253	3684.3883	412.5029	468.9495	1387.8732	212.7837	5909.1465	445.4465	226.0245	3251.6161	4903.2905	504.3665	451.0519
ribonic acid	300.5947	151.0841	396.0260	320.5962	198.4450	267.4249	109.6563	141.6964	274.2084	325.1131	248.9656	285.0189	266.3985	224.1505	494.9902	460.3463	205.8110	379.2035	250.6047	296.5986	221.2758	185.5747	141.5381	161.2435	271.9333	321.8204	155.1760	482.0371	434.2000	333.0072	223.8530	62.9348	375.4742	263.5998	195.0800	187.4004	373.2494	272.5482	247.2365	313.4397	233.3916	222.5946	223.9338	379.4004	211.7808	329.1841	190.2683	260.2356	101.8092	253.8129	168.3855	288.9507	519.6969	417.4114	115.8142	258.1019	157.8186	176.0136	223.3983
ribose	2233.4399	3180.8022	476.7447	427.0799	262.6188	326.8526	176.9244	372.0521	479.0519	3474.0376	2861.7359	348.4948	279.8303	720.1215	412.3335	440.0526	411.6220	594.4272	418.0087	5329.6692	371.2515	349.8679	4559.1214	691.8664	5646.0144	437.4892	340.6303	1002.2445	626.7499	390.0562	679.2781	1697.3607	978.4708	2192.0405	596.3873	1208.0443	860.5139	519.4559	350.4220	529.5434	480.1452	2790.0550	399.5682	708.8122	523.5394	2712.1349	374.4316	557.3467	3159.5968	685.2948	383.8353	1802.6169	191.4673	359.2646	1865.1688	297.0901	392.0282	352.0272	232.9725
serine	32992.8996	31226.1874	34500.9299	29741.0185	37173.3904	21090.9084	29437.6415	39467.6035	21735.0811	30788.4025	46934.1111	34096.4774	27803.9403	26439.6172	26357.9924	33225.0418	39514.9492	25529.6218	26546.0557	38292.4442	31557.6106	26280.9557	32264.7049	29522.3769	26017.2153	35523.3807	34957.1858	31509.0828	28501.2339	24484.6534	21250.5990	46993.5017	18952.7438	33674.0076	31667.6091	37599.7184	22393.7638	25748.6781	30441.7625	23516.0122	19956.7603	38039.2746	28157.4846	33917.8814	24688.0552	36869.4727	27415.9255	26834.8209	31358.9981	41648.2774	23896.1011	29875.5637	34696.1015	27992.5234	45109.6258	32977.0018	40002.8252	44603.4930	31053.4307
sorbitol	12238.1996	680.6820	2198.3228	1135.8264	1148.2166	2738.6288	70466.5963	638.0298	4044.8451	4207.9755	714.0660	1468.6564	1449.5210	2469.7126	932.0258	6430.9633	914.7155	1201.3806	7858.9637	738.8948	1096.5443	785.7132	2762.9831	1324.5006	1193.1072	1012.1020	295.2129	1949.9599	1954.3813	2134.6956	3014.2967	892.3590	1182.3707	1112.4952	2369.9429	1085.2283	14591.5312	1185.1571	8384.5872	9321.9280	1126.8715	10698.7683	33397.9755	9810.5761	23075.5108	2539.4201	1302.3709	1540.3419	2255.6010	810.9926	1125.3591	1756.6749	1148.8037	6807.3364	2546.9781	2714.3587	500.3186	2104.9580	3341.4006
stearic acid	193349.6796	86415.2752	182641.1503	212763.6396	168312.9609	130276.5226	146268.5693	143229.7679	170766.8119	135265.5319	176543.0259	120209.5302	91439.5931	133547.0463	152915.8789	167550.0397	146619.7545	172681.0911	162119.1940	179853.2466	171584.5965	144415.4394	134488.1012	162500.5870	114594.3780	129078.9172	101204.1044	144196.6956	145604.2973	167176.2513	144236.6074	169755.7940	217573.6195	104237.2468	130689.0835	123594.2648	105903.2163	153154.9684	76081.4193	139771.7682	123953.1906	122100.7354	161283.9554	123147.4677	139294.8130	116044.6580	106618.3927	153270.3407	87245.2439	162990.1753	97482.6635	238420.5630	116178.0962	152700.9335	123369.1948	123651.8654	119924.5296	121548.1983	172241.1707
succinic acid	733.6193	311.0082	909.3464	685.8468	335.6781	813.1697	731.6562	249.3541	545.1653	733.9379	601.8948	611.1104	567.4959	369.1891	621.3505	162.3495	754.6403	753.8521	752.8165	766.2131	601.1325	434.9940	740.5831	213.0718	700.2282	602.5971	688.8302	1037.1431	436.1255	1519.0966	628.1393	620.8940	518.4528	495.9838	651.0097	259.3960	472.8626	514.7077	721.2768	166.9892	2206.5302	661.6852	742.0553	1016.4341	645.0178	720.7849	406.9909	457.2561	331.7577	490.7049	535.4869	612.9623	440.6787	431.9481	1231.9267	504.5073	1066.9547	846.1005	780.8303
sucrose	148.1953	67.5057	320.3523	45.7995	101.6907	113.9032	70.0326	36.4136	209.1788	236.5344	113.0833	302.4437	133.1992	197.7799	109.2589	185.8475	194.3771	148.0374	108.2612	1440.0644	66.3827	77.4647	256.1640	67.4590	297.4270	201.4876	45.4174	146.1379	110.7162	51.7422	82.0151	325.0065	157.8981	256.6630	141.5723	148.2263	200.4265	32.2879	113.4019	62.5093	116.6958	165.6754	50.4949	29.4804	79.5522	321.4889	151.6041	214.9314	124.6285	85.8129	368.1472	175.3048	175.2584	638.5772	313.8191	142.6968	89.8223	72.0524	138.2942
tagatose	71.4701	46.6110	100.8984	119.0786	159.9408	87.1607	90.3052	85.4928	114.8857	98.3126	112.1713	140.6425	110.8128	82.1547	86.4570	64.0853	56.4075	77.4350	82.1983	97.5653	102.0327	161.7394	76.7495	74.0404	47.5883	125.9297	56.7717	103.6052	77.0200	91.5438	93.5937	113.6584	128.0591	96.2486	159.4082	123.8748	97.2129	54.1298	50.0603	65.1883	121.1498	135.1830	79.0355	101.2589	73.1020	52.1564	126.1672	167.5201	19.3086	146.2446	107.7249	141.4528	71.9269	214.9357	76.5868	81.0955	72.1936	99.8440	110.6354
taurine	13364.9043	7463.3931	9980.1082	13718.0806	13150.6842	4860.1995	10885.4586	11952.3716	8343.3058	10201.1526	16552.1056	11034.8373	13157.6215	7509.5491	9153.0440	5276.3592	12016.3132	10618.8377	10129.4424	10798.5317	8989.9422	7571.9594	12011.7998	8630.6430	11123.7702	6791.8107	13716.9934	11897.1544	8758.1315	4628.9328	10501.7944	13592.0360	16588.0023	11774.4135	11321.3263	8316.5542	6582.8712	8598.0870	12875.7101	10599.7974	6515.3660	12108.5338	8649.9933	10578.3492	8387.3811	9148.7525	9535.7972	12801.0630	8932.8822	13374.7305	7024.0815	13261.5053	10525.6356	14617.7063	14729.8834	5954.2784	10783.7134	11178.4075	13607.0855
threitol	436.1777	153.4950	316.5686	452.2696	240.8984	276.3390	520.6369	265.9777	422.6928	814.7295	393.0555	592.4411	649.2063	250.5212	870.2707	380.2397	156.2639	527.2410	228.5515	377.2526	201.6068	310.7100	224.2681	371.0247	309.3241	323.6861	653.8210	511.4828	440.9392	384.7494	322.2712	221.6808	330.7157	745.7100	261.9645	386.4471	747.6990	209.8716	305.4699	318.7976	222.7019	236.8243	285.4059	670.3595	610.6168	356.5448	262.5091	1186.3372	229.0708	326.3309	912.0011	599.6633	751.6864	498.4017	458.5868	531.7991	482.6900	468.3403	298.9282
threonic acid	4072.7433	3652.5381	3626.0345	6019.1928	5197.0872	1084.5564	2248.4144	1931.5045	2613.1086	4651.8424	2587.2355	2651.0493	2085.2955	2660.3927	3876.3151	3199.9944	2668.6826	1375.6092	3822.2230	4433.3690	5983.0506	2295.8487	4415.5898	2537.1178	3057.5497	2748.9996	2894.4115	5048.3021	5340.3711	1942.3209	4442.3246	3926.3794	3591.8707	2062.8419	2539.3837	4452.0828	6185.6187	2676.1000	3680.9635	2606.6393	1356.6998	3363.3122	2096.6354	2967.2699	4638.7528	3606.4895	3452.3004	1603.5570	2477.6505	3245.1791	3515.1784	3600.3977	1638.1090	1671.7223	3018.6407	1404.3551	1061.0784	4621.6436	2768.0116
threonine	23354.9496	18597.8080	30628.9557	23558.0926	17019.8682	13358.3677	20264.2952	18756.9671	12978.8370	20054.8042	20271.9976	20953.2468	9874.6522	19823.6274	21461.2944	18690.4879	22659.0285	14062.4158	16264.2457	14806.5158	14071.9087	27396.1066	14378.0775	25000.1536	18041.9224	29159.7311	14169.2748	20953.3438	19694.0022	10772.9821	18453.4011	22103.2619	16093.1721	20384.7623	19380.9156	16880.8580	19938.2388	15123.0987	15716.8867	14280.7043	17191.6938	20871.0345	18346.1089	34629.2571	23166.8883	20019.5226	15901.1351	14999.8958	16581.7395	18098.0674	23662.8715	15574.3196	28914.5998	18079.5214	17967.0767	16691.6294	20550.0003	20223.0362	15138.9597
tocopherol alpha-	5327.6738	5442.2416	8900.4958	7081.7401	3707.2687	4383.7870	3833.3622	4086.2403	4360.2389	5173.5808	4131.1867	6696.0777	3887.4028	4930.2969	5274.8287	4390.9135	3037.6179	5673.2493	3982.6100	4837.9399	6252.2694	4205.2253	6354.2630	3757.1391	2543.4258	4489.6285	4169.8827	5800.8034	4254.3897	4004.0468	5209.4072	3265.0945	4596.4507	4345.9283	4209.2682	3735.3027	5499.1278	3785.2855	3691.1799	3780.9218	2596.7038	3947.7500	5418.3207	6315.2219	4260.3424	4272.5529	4248.9852	4195.3772	3351.8056	5133.0635	5475.1440	8008.4065	2835.5394	4627.8674	5450.7387	5232.9966	3184.0748	4623.7023	4083.9341
tocopherol gamma-	465.6065	140.6368	417.4669	376.7005	408.7375	387.2708	442.3110	351.4705	248.1965	390.3304	153.2096	344.7609	288.7849	342.8184	341.0777	269.1584	212.6714	716.2733	212.5128	426.6857	440.0929	326.0327	301.0176	236.1066	146.1641	385.2517	301.8363	377.3412	210.8421	265.3444	257.6240	430.2110	377.9608	383.2602	225.1780	464.7953	374.4496	507.1105	340.2056	231.2845	257.4434	266.3003	385.2979	502.4492	322.5089	405.2812	336.7850	303.4326	407.2369	271.9424	463.3216	457.0015	259.3419	275.1593	292.3374	223.0125	203.9890	342.7633	593.6013
trans-4-hydroxyproline	4063.2841	3682.2728	6929.1943	3192.2217	5164.5067	3616.1786	3742.1355	4824.8033	9902.9339	4016.2172	3631.4317	6038.9162	9137.0195	2864.2581	5034.4592	3492.6507	5314.4973	4047.1152	3294.9507	6637.0448	4802.9132	3322.4685	4717.6042	5543.1582	7288.6613	4335.7143	4255.0403	5090.8348	5826.5595	4327.7670	7900.4679	3955.4985	3130.6093	3259.4462	5036.4073	3262.0373	5225.4916	4960.9462	4518.7071	4143.4760	2168.2254	4512.8759	2116.3943	3391.5318	6260.9725	6178.4005	5182.0118	5448.0903	3515.9291	3635.5674	3213.9670	4433.3978	6405.5432	5195.8376	7096.4209	3610.3076	2740.8395	4547.5326	4512.6461
tryptophan	51075.8800	58786.9785	43879.4317	57532.1254	31618.9048	35995.3881	40875.9889	47794.4461	26364.1093	46552.4928	43031.8268	40753.9718	43923.2859	62553.2052	37781.7209	56229.5408	58377.1460	40143.1923	47557.7570	43835.4563	25172.5758	65883.2821	45750.6937	22378.3006	40594.5379	52494.0457	41326.0265	65124.0786	56131.1796	15375.3805	49904.7508	38853.3093	20832.6013	48018.5192	45098.0285	46116.3780	69337.9769	23464.7816	46698.0743	28389.9544	17699.4541	47219.5212	53313.8167	41939.1232	26701.5857	40867.5630	22239.0011	32484.1460	55959.9697	48356.1894	75233.8120	40888.3316	37417.1657	53135.8504	33817.7426	34715.8757	34051.8877	63568.7011	37424.5381
tyrosine	37584.8520	60741.4280	26242.3999	35899.8997	30751.0781	39164.8680	31884.1744	47320.2776	42946.6735	31303.3271	53569.5447	35652.2576	27049.5178	50363.8804	26966.9919	60422.8579	60177.6111	32712.8527	33123.9281	46619.3207	20289.7575	53042.0222	33302.3187	27176.1188	46803.1143	50395.2167	35956.3681	47706.4003	36069.4072	20544.2892	50115.0954	28983.8191	26342.8716	34074.6100	35521.2744	48876.5635	23029.8480	30182.5713	37096.7157	25552.9235	25855.6875	35585.6525	54314.9327	39449.9491	31372.5894	28611.6547	25758.4551	33516.6597	58253.3104	37559.4727	69737.7506	46160.7744	47250.8852	39791.1451	36636.5105	50418.7643	42822.5740	43617.4051	44208.4005
UDP-glucuronic acid	108.2561	124.5640	205.5804	175.1829	2743.6750	238.7015	100.4415	87.0760	101.8798	101.2328	122.2029	358.4517	107.4548	144.0243	96.9079	173.0304	104.4300	187.8936	134.3241	178.2194	2592.6143	128.5403	297.0306	1265.2682	186.1043	128.7282	72.8570	155.9532	102.0514	1678.3033	263.4133	166.2606	217.5761	165.6170	166.0967	141.8737	122.4162	2395.0050	105.2288	1939.5754	2322.3351	126.0353	120.7486	184.5732	1321.2114	86.3574	3067.6940	265.5035	129.8945	94.2734	174.6608	148.7068	236.0417	157.8272	164.3814	84.2145	305.5637	171.8963	99.9973
uracil	88.2866	103.6694	190.4456	123.6585	103.6653	82.2084	152.0444	121.9064	123.5564	114.8603	155.9455	154.3334	146.6311	168.3664	148.2120	225.3668	82.3244	149.1762	145.3507	115.7775	142.5999	79.1672	163.4665	124.2233	77.3310	138.0563	80.4266	153.7720	82.7965	261.3642	122.5402	155.9280	179.0341	89.3118	105.9006	151.4026	70.8094	86.4177	163.4622	64.2953	76.6094	127.0517	128.4326	128.1758	179.5299	63.2717	40.6991	154.8771	126.3839	123.2805	127.5965	119.6909	117.5143	158.8655	172.7873	113.8456	109.9694	123.5183	63.8281
urea	128929.9160	170033.0840	179132.4101	108161.1285	114261.8718	161920.8089	185241.6994	67152.2377	189823.7547	131556.9067	86987.4708	196203.7890	198669.4513	132640.3017	96595.3012	167678.2104	43150.9435	134461.2464	142606.1089	148815.7610	119185.2683	209985.4578	74949.4044	114020.5761	175425.8496	171046.1694	89204.4555	145986.3400	237312.9192	140742.6434	165574.0460	107644.7921	85475.0841	124679.2380	151061.0054	109381.4802	121829.3241	192569.9897	145488.4743	167363.3891	244946.2278	109308.1553	174761.6988	187239.2152	60495.1418	126626.4301	128505.3467	271263.4803	59273.1580	159317.1403	166626.3584	73790.0187	182451.1046	142414.1303	136758.8092	168751.0793	74884.1002	173205.6165	222638.7685
uric acid	25722.9214	42402.3916	40703.6561	25896.1546	34322.1010	24221.7604	25050.4691	24317.1670	36321.2346	25646.9437	10996.4347	27655.5477	48298.7127	30351.6014	32059.4058	22953.2307	24243.0109	27365.2858	54597.7445	19540.3861	13113.0471	28203.9525	21475.9139	19007.8169	29394.2865	21186.9793	26955.2121	31525.4415	31275.8778	30271.8145	19288.0255	21034.3098	31733.7859	39663.9663	29694.5146	19737.3905	47931.9438	40461.5302	30851.4395	37798.5025	22092.9167	51627.7065	33798.6414	28064.0924	34799.7838	22994.1497	26414.7279	49147.6532	14000.5244	13656.3419	22898.3385	20575.9467	46837.5590	22727.1172	36351.6450	12597.8681	6764.3751	15550.9559	12347.5444
uridine	202.8489	145.4586	151.3475	206.0975	143.1568	77.2561	211.0192	149.6124	93.2092	237.5078	210.6632	187.9382	154.4663	127.7962	156.7627	169.8261	113.5772	170.8124	70.1693	178.2194	253.2378	142.1605	130.5739	135.7407	173.3575	86.7516	163.6918	191.9424	163.6674	165.8402	96.4884	132.4449	36.0555	81.5078	96.9826	165.1664	162.0214	105.4106	113.4019	237.5355	189.7420	146.3635	159.1687	202.5178	120.4033	195.8004	159.7439	46.3578	168.5118	258.6474	105.6332	198.2758	121.5665	187.9390	195.2029	112.2860	86.4645	160.5738	131.9114
valine	137337.1092	199541.8954	144408.2426	134324.0649	129910.3961	100788.4732	132663.8195	168288.6643	120683.1329	95704.9168	151647.3823	101846.3461	142163.8750	110149.1818	144532.3975	153874.2293	181845.4500	65073.8319	185318.1732	106547.8544	159678.7315	177942.3218	126127.3862	104544.2271	174072.9816	218867.7553	133316.0809	118463.3328	158436.7844	82937.3685	167086.0188	114788.3604	166511.6156	159185.6661	149966.3281	140926.1543	142342.4390	122620.0788	183352.4405	118702.5500	151703.6257	131786.1395	124425.9826	131910.8474	131894.3091	126369.0680	96681.7095	105414.3832	138048.0495	148007.9632	182720.2487	111916.9976	96286.7723	114510.9038	105287.2378	114897.4543	134460.6327	182012.4724	129034.8712
xanthine	121.9195	158.3168	261.0745	179.7628	228.0637	187.1974	225.7629	174.9436	105.1313	191.7583	243.4938	257.6372	277.5917	256.6067	197.6161	264.8861	170.7469	192.4486	211.5104	227.6525	291.3464	126.8378	183.4015	127.5140	158.0612	187.4954	250.7418	184.3083	135.7477	209.6221	170.7844	257.3751	322.0126	232.3840	218.4896	235.0446	282.0373	296.2893	177.7651	271.4691	224.4835	275.4481	327.1190	183.2914	239.7316	123.1234	223.8450	175.9488	193.9641	300.9496	218.5874	392.9245	157.0234	355.1112	293.2714	87.3336	237.5674	562.0083	395.7342
xylitol	317.4112	287.7027	464.1324	404.1802	1319.0176	390.2422	310.5392	195.5253	309.9747	328.0332	259.9091	904.8417	432.0580	199.8084	293.5739	459.2782	175.3205	384.8973	205.4959	429.2875	1076.8753	223.0302	414.6468	533.9136	312.7233	305.0298	171.2614	287.9135	326.3721	1322.7418	219.0286	193.5010	754.6783	294.8156	167.2114	274.2187	266.4353	1211.7472	316.7079	876.0237	1247.1305	274.4316	241.4973	275.5780	981.5020	296.6932	1000.1802	310.8077	239.6028	267.1078	404.7528	967.1989	346.4646	200.3990	366.1223	127.8813	273.6642	377.7602	141.4856
xylose	1180.3073	753.8132	1278.8866	1148.4212	859.9284	1595.6351	944.5183	732.2302	872.4813	1297.5321	758.7522	1351.6618	621.2233	948.3291	4165.1385	1265.6854	759.2139	1169.4956	810.9568	986.0604	1392.8079	862.3266	1189.1193	704.2065	1019.7497	1066.2051	1104.2099	1872.5286	933.8669	1087.9120	1022.7767	875.4511	1116.4762	2990.6438	976.5146	778.1881	2642.7498	1097.7898	1422.1208	1426.9988	665.4332	1091.6281	1340.3099	951.0645	1266.3849	1873.3567	914.7121	1289.5886	951.3897	1053.9278	12838.0883	1163.0566	1731.3100	144.3288	440.8411	874.1155	748.7990	811.1036	680.8330
xylulose NIST	383.6261	348.7792	257.2908	270.2168	158.9535	180.2642	239.5851	219.2733	197.2566	553.8603	625.6058	434.3738	197.0005	205.8939	106.4086	311.8820	112.0527	312.0173	276.6676	469.6145	183.1672	146.4168	577.1166	197.4411	897.3798	208.0173	148.5527	259.5584	258.9796	294.5323	235.4316	446.1795	226.2792	444.8247	302.0953	452.0902	308.4408	196.5765	220.6739	199.1369	116.6958	357.7775	116.3578	219.1806	226.8312	717.3648	185.1809	232.8424	519.5781	328.7481	170.4773	567.0203	238.0678	239.8558	504.3521	173.8874	269.4669	146.1633	231.9087
piperidone (intermediate of pharmaceutical drugs: anethetics)	149	116	153	85		1966	128	136	575	138	510	251	83	1163	172	156	597	159	312		884	155	169	142	129	482	378	274	102	122	341	78	136	187	149	205		250	2423	278	180	156	374	116	285	316										117	240	210	199
ornithine	40683	48647	43201	43438		31741	38730	78798	80295	35275	44391	36913	43270	41540	29574	37919	46968	68188	28598		35546	57579	44495	47002	26307	47875	52941	28012	56061	45108	50873	59458	23371	33975	41920	33913		59312	20857	36633	21953	28293	23852	38399	41911	53655										24067	27515	38947	41746
maltose	923	573	2442	3906		1584	1101	853	795	1513	996	659	1679	749	668	1194	757	14237	2096		738	862	1172	3211	1475	595	1273	1289	568	1731	740	761	20537	1231	1743	1176		1912	621	1125	2146	734	3528	1244	1181	1044										1595	784	857	1015
isothreonic acid	520	523	724	664		614	609	591	505	906	507	514	727	451	518	501	654	466	622		609	470	417	570	614	590	482	482	417	455	553	931	1066	795	653	1076		620	662	889	590	900	571	388	918	408										859	548	548	544
fucose	1091	1005	1119	860		1011	943	522	547	1502	1191	926	1224	1016	1111	903	908	793	901		1410	585	1293	1122	1220	1507	850	890	1389	1503	1381	920	733	933	1390	1370		963	1170	1470	1196	1115	1447	1026	1217	890										1528	1346	1017	1090
epsilon-caprolactam (precursor for Nylon 6-polymer)	963	657	1101	750		801	602	1274	1090	625	436	991	747	640	696	781	864	962	1015		585	845	841	1076	737	628	1386	845	611	863	1044	751	550	511	504	811		1161	793	741	757	837	580	896	612	566										767	517	742	723
elaidic acid	2262	4262	2434	2392		5949	6234	12446	9148	10702	5674	9591	6407	9841	9373	17054	4195	1019	3963		1529	15802	2486	11222	14597	2112	3646	12954	9037	17165	7941	787	15740	7106	9791	8935		10489	7074	1465	10936	3354	17708	6831	5329	1850										10726	11522	2563	3463
butane-2,3-diol NIST	738	687	797	1074		2429	1616	737	485	1204	660	38732	597	1044	606	506	831	660	1070		548	891	1141	824	545	479	592	825	981	665	935	1311	672	937	697	763		510	2022	1040	561	440	545	805	5940	765										714	868	1510	1086
3,6-anhydro-D-glucose	251	137	161	131		310	173	93	150	253	283	704	586	88	870	104	440	174	850		166	338	130	564	152	191	755	820	159	290	671	170	560	165	341	289		150	768	100	1397	169	453	400	228	126										166	461	717	455
3,6-anhydro-D-galactose	251	137	161	131		310	173	93	150	253	283	704	586	88	696	104	611	174	682		166	338	130	564	152	191	487	820	159	290	478	170	930	165	341	289		242	768	100	991	169	453	272	228	126										166	325	909	650
2,3-dihydroxybutanoic acid NIST	162	113	216	60		122	161	142	132	118	55	156	195	52	139	80	108	142	428		235	120	116	202	52	218	124	129	96	151	69	201	248	167	174	235		77	156	106	155	122	134	288	292	84										87	189	192	169
1,5-anhydroglucitol	32967	22940	21172	13375		14864	11139	25298	10463	20952	18883	18590	22686	11782	25861	19287	14182	29730	34100		9887	18993	18334	29931	27914	27127	39084	25123	23821	36195	32366	30373	25873	34442	19074	22118		16895	28510	4026	15793	23353	28518	21255	16366	23382										24546	19958	24529	27829
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	moverz_quant	ri	ri_type	pubchem_id	inchi_key	kegg_id	other_id	other_id_type
1,5-anhydroglucitol	217	633969	Fiehn	64960	MPCAJMNYNOGXPB-SLPGGIOYSA-N	C07326	17	BinBase
1-monoolein	129	952623	Fiehn	5283468		0	7508	BinBase
1-monopalmitin	129	901749	Fiehn	14900	QHZLMUACJMDIAE-UHFFFAOYSA-N	C01885	2070	BinBase
1-monostearin	129	959214	Fiehn	24699	VBICKXHEKHSIBG-UHFFFAOYSA-N	D01947	648	BinBase
2,3-dihydroxybutanoic acid NIST	292	384796	Fiehn	250402		0	31743	BinBase
2-deoxytetronic acid NIST	117	390517	Fiehn	192742	UFYGCFHQAXXBCF-UHFFFAOYSA-N		4544	BinBase
2-hydroxybutanoic acid	131	258161	Fiehn	11266		C05984	40	BinBase
2-hydroxyglutaric acid	247	506306	Fiehn	43	HWXBTNAVRSUOJR-UHFFFAOYSA-N	C02630	2000	BinBase
2-hydroxyvaleric acid	131	309587	Fiehn	98009	JRHWHSJDIILJAT-UHFFFAOYSA-N		25922	BinBase
2-ketoisocaproic acid	89	310761	Fiehn	70		C00233	208	BinBase
3-(3-hydroxyphenyl)propionic acid	192	583925	Fiehn	91		C11457	49497	BinBase
3,6-anhydro-D-galactose	231	590619	Fiehn	16069996		C06474	88056	BinBase
3,6-anhydro-D-glucose	231	587617	Fiehn	16069993		C06478	16782	BinBase
3-aminoisobutyric acid	102	309837	Fiehn	64956		C05145	10827	BinBase
3-hydroxybutyric acid	191	278829	Fiehn	441	WHBMMWSBFZVSSR-GSVOUGTGSA-N	C01089	46	BinBase
5-hydroxynorvaline NIST	142	494077	Fiehn	95562		0	4757	BinBase
5-methoxytryptamine	174	864466	Fiehn	1833	JTEJPPKMYBDEMY-UHFFFAOYSA-N	C05659	284	BinBase
aconitic acid	229	586815	Fiehn	643757	GTZCVFVGUGFEME-IWQZZHSRSA-N	C00417	29	BinBase
adenosine	236	918039	Fiehn	60961	OIRDTQYFTABQOQ-KQYNXXCUSA-N	C00212	290	BinBase
alanine	116	243971	Fiehn	5950	QNAYBMKLOCPYGJ-REOHCLBHSA-N	C00041	34178	BinBase
alpha-ketoglutarate	198	507392	Fiehn	51	KPGXRSRHYNQIFN-UHFFFAOYSA-N	C00026	294	BinBase
aminomalonate	218	455754	Fiehn	100714	JINBYESILADKFW-UHFFFAOYSA-N	C00872	413	BinBase
arachidonic acid	91	834339	Fiehn	444899	YZXBAPSDXZZRGB-DOFZRALJSA-N	C00219	6529	BinBase
asparagine	188	553078	Fiehn	6267	DCXYFEDJOCDNAF-REOHCLBHSA-N	C00152	146	BinBase
aspartic acid	232	480387	Fiehn	5960	CKLJMWTZIZZHCS-REOHCLBHSA-N	C00049	79	BinBase
behenic acid	117	920648	Fiehn	8215	UKMSUNONTOPOIO-UHFFFAOYSA-N	C08281	46315	BinBase
benzoic acid	179	339214	Fiehn	243		C00180	34148	BinBase
beta-alanine	248	435564	Fiehn	239	UCMIRNVEIXFBKS-UHFFFAOYSA-N	C00099	148	BinBase
butane-2,3-diol NIST	117	205778	Fiehn	262		C03046	485	BinBase
capric acid	229	452386	Fiehn	2969		C01571	50422	BinBase
caprylic acid	201	343457	Fiehn	379	WWZKQHOCKIZLMA-UHFFFAOYSA-N	C06423	6866	BinBase
cholesterol	329	1078536	Fiehn	5997		C00187	19	BinBase
citric acid	273	617342	Fiehn	311	KRKNYBCHXYNGOX-UHFFFAOYSA-N	C00158	288	BinBase
citrulline	157	621404	Fiehn	9750		C00327	1712	BinBase
conduritol-beta-epoxide	318	675635	Fiehn	9989541		0	2670	BinBase
creatinine	115	502599	Fiehn	588		C00791	31	BinBase
cysteine	220	500158	Fiehn	5862	XUJNEKJLAYXESH-REOHCLBHSA-N	C00097	65	BinBase
cysteine-glycine	220	715335	Fiehn	439498	ZUKPVRWZDMRIEO-VKHMYHEASA-N	C01419	2787	BinBase
cystine	218	804619	Fiehn	595	LEVWYRKDKASIDU-UHFFFAOYSA-N	C01420	94	BinBase
dehydroabietic acid	239	850374	Fiehn	15618		C12078	8917	BinBase
dodecanol	243	507619	Fiehn	8193	LQZZUXJYWNFBMV-UHFFFAOYSA-N	C02277	12092	BinBase
epsilon-caprolactam	170	353069	Fiehn	7768		C06593	3101	BinBase
erythritol	217	471922	Fiehn	222285	UNXHWFMMPAWVPI-ZXZARUISSA-N	C00503	92	BinBase
ethanolamine	174	344719	Fiehn	700	HZAXFHJVJLSVMW-UHFFFAOYSA-N	C00189	3212	BinBase
fructose	307	641863	Fiehn	439709		C02336	50366	BinBase
fucose 1	160	578299	Fiehn	439650	SHZGCJCMOBCMKK-FPRJBGLDSA-N	C02095	3009	BinBase
fumaric acid	245	390775	Fiehn	444972	VZCYOOQTPOCHFL-OWOJBTEDSA-N	C00122	1718	BinBase
galactonic acid	292	690882	Fiehn	128869		C00880	4706	BinBase
glucoheptulose	217	828606	Fiehn	439645	HSNZZMHEPUFJNZ-SHUUEZRQSA-N	C02076	3191	BinBase
gluconic acid	333	693148	Fiehn	6857417	RGHNJXZEOKUKBD-QTBDOELSSA-N	C00800	7501	BinBase
glucose	319	659798	Fiehn	64689		C00221	22	BinBase
glutamic acid	246	529100	Fiehn	33032		C00025	28	BinBase
glutamine	156	600315	Fiehn	5961	ZDXPYRJPNDTMRX-VKHMYHEASA-N	C00064	18	BinBase
glyceric acid	189	377495	Fiehn	439194		C00258	48	BinBase
glycerol	205	344466	Fiehn	753		C00116	30	BinBase
glycerol-3-galactoside	204	805227	Fiehn	16048618		C05401	1693	BinBase
glycerol-alpha-phosphate	357	590747	Fiehn	754		C03189	1687	BinBase
glycine	248	368707	Fiehn	750	DHMQDGOQFOQNFH-UHFFFAOYSA-N	C00037	6	BinBase
glycolic acid	177	227636	Fiehn	757	AEMRFAOFKBGASW-UHFFFAOYSA-N	C00160	1971	BinBase
heptadecanoic acid	117	751309	Fiehn	10465	KEMQGTRYUADPNZ-UHFFFAOYSA-N		727	BinBase
hexitol	217	704741	Fiehn	6251		C00392	255	BinBase
hexuronic acid	160	667373	Fiehn	152867	IAJILQKETJEXLJ-UHFFFAOYSA-N		4554	BinBase
histidine	154	663790	Fiehn	6274		C00135	150	BinBase
hydroxylamine	146	255241	Fiehn	787		C00192	139	BinBase
hypoxanthine	265	619128	Fiehn	790		C00262	1663	BinBase
indole-3-acetate	202	684929	Fiehn	802		C00954	69	BinBase
indole-3-lactate	202	764586	Fiehn	92904	XGILAAMKEQUXLS-UHFFFAOYSA-N	C02043	724	BinBase
inosine	230	897184	Fiehn	6021		C00294	1728	BinBase
isocitric acid	245	616323	Fiehn	5318532		C00451	12267	BinBase
isoheptadecanoic acid NIST	117	737927	Fiehn	164860	IIUXHTGBZYEGHI-UHFFFAOYSA-N		46259	BinBase
isoleucine	158	359251	Fiehn	6306	AGPKZVBTJJNPAG-WHFBIAKZSA-N	C00407	15	BinBase
isothreonic acid 1	292	489385	Fiehn	5280363	PXGPLTODNUVGFL-YNNPMVKQSA-N	C00639	1679	BinBase
lactamide	232	265698	Fiehn	94220	SXQFCVDSOLSHOQ-UHFFFAOYSA-N		415	BinBase
lactic acid	191	217657	Fiehn	612	JVTAAEKCZFNVCJ-UHFFFAOYSA-N	C01432	80	BinBase
lactulose	204	929908	Fiehn	3278275		C07064	6432	BinBase
lauric acid	117	547906	Fiehn	3893	POULHZVOKOAJMA-UHFFFAOYSA-N	C02679	49	BinBase
leucine	158	346101	Fiehn	6106		C00123	9	BinBase
levoglucosan	204	569637	Fiehn	2724705		0	3169	BinBase
linoleic acid	150	777414	Fiehn	5280450	OYHQOLUKZRVURQ-HZJYTTRNSA-N	C01595	165	BinBase
linolenic acid	108	780376	Fiehn	5280934		C06427	4704	BinBase
lysine	156	663483	Fiehn	5962	KDXKERNSBIXSRK-YFKPBYRVSA-N	C00047	12	BinBase
lyxitol	217	573587	Fiehn	439255	HEBKCHPVOIAQTA-IMJSIDKUSA-N	C00532	233	BinBase
maleimide	154	245118	Fiehn	10935		C07272	1743	BinBase
malic acid	233	463180	Fiehn	525	BJEPYKJPYRNKOW-UHFFFAOYSA-N	C00711	1391	BinBase
maltose 1	204	946601	Fiehn	439186	GUBGYTABKSRVRQ-PICCSMPSSA-N	C00208	1979	BinBase
maltotriose	361	1176972	Fiehn	439586		C01835	22127	BinBase
mannitol	319	663215	Fiehn	6251	FBPFZTCFMRRESA-KVTDHHQDSA-N	C00392	17883	BinBase
mannose	205	645856	Fiehn	18950		C00159	70	BinBase
melibiose	361	988497	Fiehn	440658		C05402	4730	BinBase
methionine	176	483560	Fiehn	6137	FFEARJCKVFRZRR-BYPYZUCNSA-N	C00073	45	BinBase
methionine sulfoxide	128	637588	Fiehn	158980	QEFRNWWLZKMPFJ-YGVKFDHGSA-N	C02989	1678	BinBase
myo-inositol	305	730022	Fiehn	892	CDAISMWEOUEBRE-UHFFFAOYSA-N	C00137	1741	BinBase
myristic acid	117	634414	Fiehn	11005	TUNFSRHWOTWDNC-UHFFFAOYSA-N	C06424	127	BinBase
n-acetyl-d-hexosamine	319	746341	Fiehn	24139		C03878	1674	BinBase
n-acetylglutamate	158	477776	Fiehn	70914	RFMMMVDNIPUKGG-YFKPBYRVSA-N	C00624	84199	BinBase
N-acetylglycine NIST	174	356109	Fiehn	10972		0	97747	BinBase
N-methylalanine	130	288133	Fiehn	5288725		C02721	46153	BinBase
oleamide NIST	144	849710	Fiehn	5283387		C19670	20961	BinBase
oleic acid	339	779120	Fiehn	445639		C00712	43	BinBase
ornithine 4tms	142	619548	Fiehn	6262	AHLPHDHHMVZTML-BYPYZUCNSA-N	C00077	1964	BinBase
oxalic acid	190	260513	Fiehn	971	MUBZPKHOEPUJKR-UHFFFAOYSA-N	C00209	4923	BinBase
oxoproline	156	485935	Fiehn	7405		C01879	10	BinBase
palmitic acid	313	713809	Fiehn	985	IPCSVZSSVZVIGE-UHFFFAOYSA-N	C00249	11	BinBase
palmitoleic acid	117	706508	Fiehn	445638	SECPZKHBENQXJG-FPLPWBNLSA-N	C08362	96	BinBase
p-cresol	165	280360	Fiehn	2879		C01468	16321	BinBase
pelargonic acid	117	399229	Fiehn	8158	FBUKVWPVBMHYJY-UHFFFAOYSA-N	C01601	50	BinBase
phenol	151	218927	Fiehn	996		C00146	31889	BinBase
phenylacetic acid	164	368081	Fiehn	999	WLJVXDMOQOGPHL-UHFFFAOYSA-N	C07086	1733	BinBase
phenylalanine	218	537804	Fiehn	6140	COLNVLDHVKWLRT-QMMMGPOBSA-N	C00079	33	BinBase
phenylethylamine	174	510327	Fiehn	1001	BHHGXPLMPWCGHP-UHFFFAOYSA-N	C05332	2005	BinBase
phosphate	314	345365	Fiehn	1004		C00009	4	BinBase
pipecolinic acid	156	404121	Fiehn	849	HXEACLLIILLPRG-RXMQYKEDSA-N		2448	BinBase
piperidone	156	275603	Fiehn	12665		0	34023	BinBase
proline	142	364716	Fiehn	145742	ONIBWKKTOPOVIA-BYPYZUCNSA-N	C00148	8	BinBase
pseudo uridine	217	813899	Fiehn	15047		C02067	1688	BinBase
pyruvic acid	174	211003	Fiehn	1060		C00022	66	BinBase
ribonic acid	292	599680	Fiehn	5460677		C01685	1683	BinBase
ribose	217	553135	Fiehn	5779	HMFHBZSHGGEWLO-SOOFDHNKSA-N	C00121	1662	BinBase
serine	218	395020	Fiehn	5951	MTCFGRXMJLQNBG-REOHCLBHSA-N	C00065	25	BinBase
sorbitol	217	667922	Fiehn	5780	FBPFZTCFMRRESA-JGWLITMVSA-N	C00794	162	BinBase
stearic acid	117	787622	Fiehn	5281		C01530	13	BinBase
succinic acid	247	370608	Fiehn	1110	KDYFGRWQOYBRFD-UHFFFAOYSA-N	C00042	161	BinBase
sucrose	271	915139	Fiehn	5988	CZMRCDWAGMRECN-UGDNZRGBSA-N	C00089	173	BinBase
tagatose	307	627414	Fiehn	439312		C00795	16813	BinBase
taurine	326	556690	Fiehn	1123	XOAAWQZATWQOTB-UHFFFAOYSA-N	C00245	411	BinBase
threitol	217	467595	Fiehn	169019	UNXHWFMMPAWVPI-QWWZWVQMSA-N	C16884	770	BinBase
threonic acid	292	497572	Fiehn	151152	JPIJQSOTBSSVTP-STHAYSLISA-N	C01620	172	BinBase
threonine	218	409568	Fiehn	6288	AYFVYJQAPQTCCC-GBXIJSLDSA-N	C00188	26	BinBase
tocopherol alpha-	237	1067809	Fiehn	638015	NCYCYZXNIZJOKI-OVSJKPMPSA-N	C00376	100	BinBase
tocopherol gamma-	223	1026121	Fiehn	92729		C02483	4545	BinBase
trans-4-hydroxyproline	140	484934	Fiehn	825	PMMYEEVYMWASQN-DMTCNVIQSA-N	C01157	97	BinBase
tryptophan	202	780482	Fiehn	6305	QIVBCDIJIAJPQS-VIFPVBQESA-N	C00078	14	BinBase
tyrosine	218	671252	Fiehn	6057	OUYCCCASQSFEME-QMMMGPOBSA-N	C00082	16	BinBase
UDP-glucuronic acid	217	587601	Fiehn	17473		C00167	7831	BinBase
uracil	241	385816	Fiehn	1174	ISAKRJDGNUQOIC-UHFFFAOYSA-N	C00106	3023	BinBase
urea	189	328888	Fiehn	1176		C00086	441	BinBase
uric acid	441	730691	Fiehn	1175	LEHOTFFKMJEONL-UHFFFAOYSA-N	C00366	23	BinBase
uridine	224	856709	Fiehn	6029	DRTQHJPVMGBUCF-XVFCMESISA-N	C00299	4705	BinBase
valine	144	313502	Fiehn	6287		C00183	3	BinBase
xanthine	353	701688	Fiehn	1188	LRFVTYWOQMYALW-UHFFFAOYSA-N	C00385	1669	BinBase
xylitol	217	567437	Fiehn	6912	HEBKCHPVOIAQTA-NGQZWQHPSA-N	C00379	5857	BinBase
xylose	103	543267	Fiehn	135191	SRBFZHDQGSBBOR-IOVATXLUSA-N	C00181	169	BinBase
xylulose NIST	173	553450	Fiehn	22253		C00312	31632	BinBase
piperidone (intermediate of pharmaceutical drugs: anethetics)	156	275603	12665		0		
ornithine	142	619548	6262		C00077		
maltose	204	946601	439186		C00208		
isothreonic acid	292	489385	5280363		C00639		
fucose	160	578299	439650		C02095		
epsilon-caprolactam (precursor for Nylon 6-polymer)	170	353069	7768		C06593		
elaidic acid	339	779120	445639		C00712		
METABOLITES_END
#END