#METABOLOMICS WORKBENCH michaelsa93_20160516_122508_mwtab.txt DATATRACK_ID:632 STUDY_ID:ST000401 ANALYSIS_ID:AN000640 PROJECT_ID:PR000313
VERSION             	1
CREATED_ON             	May 17, 2016, 3:13 pm
#PROJECT
PR:PROJECT_TITLE                 	Inhibition of diamine oxidase promotes uptake of putrescine from rat small
PR:PROJECT_TITLE                 	intestine
PR:PROJECT_SUMMARY               	Metformin, a biguanide molecule, which is used as first line therapy for type 2
PR:PROJECT_SUMMARY               	diabetes. In this study, we would like to investigate the inhibition of an
PR:PROJECT_SUMMARY               	enzyme called diamine oxidase (DAO) (also known as ABP1), by metformin. Based on
PR:PROJECT_SUMMARY               	our preliminary in vitro study using diamine oxidase enzyme, we saw increased
PR:PROJECT_SUMMARY               	level of putrescine with increasing metformin concentrations (see reference
PR:PROJECT_SUMMARY               	PMID: 26335661). This proposed in vivo study was to determine whether metformin
PR:PROJECT_SUMMARY               	could increase putrescine levels and other metabolites in mice. Aminoguanidine,
PR:PROJECT_SUMMARY               	a known inhibitor of DAO, in this study as positive control, following similar
PR:PROJECT_SUMMARY               	study design described in this paper (PMID: 8912017).
PR:INSTITUTE                     	University of California, Davis
PR:DEPARTMENT                    	Genome and Biomedical Sciences Facility
PR:LABORATORY                    	WCMC Metabolomics Core
PR:LAST_NAME                     	Fiehn
PR:FIRST_NAME                    	Oliver
PR:ADDRESS                       	1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis,
PR:ADDRESS                       	CA 95616
PR:EMAIL                         	ofiehn@ucdavis.edu
PR:PHONE                         	(530) 754-8258
PR:FUNDING_SOURCE                	NIH U24DK097154
#STUDY
ST:STUDY_TITLE                   	Inhibition of diamine oxidase promotes uptake of putrescine from rat small
ST:STUDY_TITLE                   	intestine
ST:STUDY_SUMMARY                 	Metformin, a biguanide molecule, which is used as first line therapy for type 2
ST:STUDY_SUMMARY                 	diabetes. In this study, we would like to investigate the inhibition of an
ST:STUDY_SUMMARY                 	enzyme called diamine oxidase (DAO) (also known as ABP1), by metformin. Based on
ST:STUDY_SUMMARY                 	our preliminary in vitro study using diamine oxidase enzyme, we saw increased
ST:STUDY_SUMMARY                 	level of putrescine with increasing metformin concentrations (see reference
ST:STUDY_SUMMARY                 	PMID: 26335661). This proposed in vivo study was to determine whether metformin
ST:STUDY_SUMMARY                 	could increase putrescine levels and other metabolites in mice. Aminoguanidine,
ST:STUDY_SUMMARY                 	a known inhibitor of DAO, in this study as positive control, following similar
ST:STUDY_SUMMARY                 	study design described in this paper (PMID: 8912017).
ST:INSTITUTE                     	University of California, Davis
ST:DEPARTMENT                    	Genome and Biomedical Sciences Facility
ST:LABORATORY                    	WCMC Metabolomics Core
ST:LAST_NAME                     	Fiehn
ST:FIRST_NAME                    	Oliver
ST:ADDRESS                       	1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis,
ST:ADDRESS                       	CA 95616
ST:EMAIL                         	ofiehn@ucdavis.edu
ST:PHONE                         	(530) 754-8258
ST:NUM_GROUPS                    	5
ST:TOTAL_SUBJECTS                	40
#SUBJECT
SU:SUBJECT_TYPE                  	Animal
SU:SUBJECT_SPECIES               	Rattus norvegicus
SU:TAXONOMY_ID                   	10116
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	2B-3-Duo	140603actsa27_1	Organ:Duodenum | Treatment:Aminoguanidine 10 mg/kg s.c.	Tissue Weight (mg)=212.5
SUBJECT_SAMPLE_FACTORS           	2B-4-Duo	140603actsa30_1	Organ:Duodenum | Treatment:Aminoguanidine 10 mg/kg s.c.	Tissue Weight (mg)=160.5
SUBJECT_SAMPLE_FACTORS           	2B-1-Duo	140603actsa06_1	Organ:Duodenum | Treatment:Aminoguanidine 10 mg/kg s.c.	Tissue Weight (mg)=155.2
SUBJECT_SAMPLE_FACTORS           	2B-2-Duo	140603actsa25_1	Organ:Duodenum | Treatment:Aminoguanidine 10 mg/kg s.c.	Tissue Weight (mg)=123.4
SUBJECT_SAMPLE_FACTORS           	2A-4-Duo	140603actsa40_1	Organ:Duodenum | Treatment:Saline (oral administration)	Tissue Weight (mg)=169.5
SUBJECT_SAMPLE_FACTORS           	2A-1-Duo	140603actsa31_1	Organ:Duodenum | Treatment:Saline (oral administration)	Tissue Weight (mg)=189.4
SUBJECT_SAMPLE_FACTORS           	2A-2-Duo	140603actsa24_1	Organ:Duodenum | Treatment:Saline (oral administration)	Tissue Weight (mg)=125.5
SUBJECT_SAMPLE_FACTORS           	2A-3-Duo	140603actsa10_1	Organ:Duodenum | Treatment:Saline (oral administration)	Tissue Weight (mg)=131.2
SUBJECT_SAMPLE_FACTORS           	2C-4-Duo	140603actsa29_1	Organ:Duodenum | Treatment:Metformin 25mg/kg (oral administration)	Tissue Weight (mg)=112.7
SUBJECT_SAMPLE_FACTORS           	2C-3-Duo	140603actsa33_1	Organ:Duodenum | Treatment:Metformin 25mg/kg (oral administration)	Tissue Weight (mg)=116.1
SUBJECT_SAMPLE_FACTORS           	2C-1-Duo	140603actsa18_1	Organ:Duodenum | Treatment:Metformin 25mg/kg (oral administration)	Tissue Weight (mg)=125.6
SUBJECT_SAMPLE_FACTORS           	2C-2-Duo	140603actsa20_1	Organ:Duodenum | Treatment:Metformin 25mg/kg (oral administration)	Tissue Weight (mg)=121
SUBJECT_SAMPLE_FACTORS           	2E-3-Duo	140603actsa16_1	Organ:Duodenum | Treatment:Metformin 50mg/kg (oral administration)	Tissue Weight (mg)=157.9
SUBJECT_SAMPLE_FACTORS           	2E-2-Duo	140603actsa13_1	Organ:Duodenum | Treatment:Metformin 50mg/kg (oral administration)	Tissue Weight (mg)=147.9
SUBJECT_SAMPLE_FACTORS           	2E-1-Duo	140603actsa38_1	Organ:Duodenum | Treatment:Metformin 50mg/kg (oral administration)	Tissue Weight (mg)=130.6
SUBJECT_SAMPLE_FACTORS           	2E-4-Duo	140603actsa32_3	Organ:Duodenum | Treatment:Metformin 50mg/kg (oral administration)	Tissue Weight (mg)=137.6
SUBJECT_SAMPLE_FACTORS           	2D-1-Duo	140603actsa17_1	Organ:Duodenum | Treatment:Metformin 100mg/kg (oral administration)	Tissue Weight (mg)=175.6
SUBJECT_SAMPLE_FACTORS           	2D-2-Duo	140603actsa35_1	Organ:Duodenum | Treatment:Metformin 100mg/kg (oral administration)	Tissue Weight (mg)=187.4
SUBJECT_SAMPLE_FACTORS           	2D-4-Duo	140603actsa03_1	Organ:Duodenum | Treatment:Metformin 100mg/kg (oral administration)	Tissue Weight (mg)=102.5
SUBJECT_SAMPLE_FACTORS           	2D-3-Duo	140603actsa07_1	Organ:Duodenum | Treatment:Metformin 100mg/kg (oral administration)	Tissue Weight (mg)=115.2
SUBJECT_SAMPLE_FACTORS           	2B-4-Ile	140603actsa05_1	Organ:Ileum | Treatment:Aminoguanidine 10 mg/kg s.c.	Tissue Weight (mg)=51.8
SUBJECT_SAMPLE_FACTORS           	2B-3-Ile	140603actsa02_1	Organ:Ileum | Treatment:Aminoguanidine 10 mg/kg s.c.	Tissue Weight (mg)=88.4
SUBJECT_SAMPLE_FACTORS           	2B-1-Ile	140603actsa22_1	Organ:Ileum | Treatment:Aminoguanidine 10 mg/kg s.c.	Tissue Weight (mg)=98.7
SUBJECT_SAMPLE_FACTORS           	2B-2-Ile	140603actsa11_1	Organ:Ileum | Treatment:Aminoguanidine 10 mg/kg s.c.	Tissue Weight (mg)=74.2
SUBJECT_SAMPLE_FACTORS           	2A-1-Ile	140603actsa28_1	Organ:Ileum | Treatment:Saline (oral administration)	Tissue Weight (mg)=80.5
SUBJECT_SAMPLE_FACTORS           	2A-2-Ile	140603actsa21_1	Organ:Ileum | Treatment:Saline (oral administration)	Tissue Weight (mg)=95.4
SUBJECT_SAMPLE_FACTORS           	2A-4-Ile	140603actsa15_1	Organ:Ileum | Treatment:Saline (oral administration)	Tissue Weight (mg)=136.1
SUBJECT_SAMPLE_FACTORS           	2A-3-Ile	140603actsa04_1	Organ:Ileum | Treatment:Saline (oral administration)	Tissue Weight (mg)=239
SUBJECT_SAMPLE_FACTORS           	2C-1-Ile	140603actsa09_1	Organ:Ileum | Treatment:Metformin 25mg/kg (oral administration)	Tissue Weight (mg)=139.4
SUBJECT_SAMPLE_FACTORS           	2C-4-Ile	140603actsa14_1	Organ:Ileum | Treatment:Metformin 25mg/kg (oral administration)	Tissue Weight (mg)=69.4
SUBJECT_SAMPLE_FACTORS           	2C-2-Ile	140603actsa01_1	Organ:Ileum | Treatment:Metformin 25mg/kg (oral administration)	Tissue Weight (mg)=79.7
SUBJECT_SAMPLE_FACTORS           	2C-3-Ile	140603actsa08_1	Organ:Ileum | Treatment:Metformin 25mg/kg (oral administration)	Tissue Weight (mg)=144.4
SUBJECT_SAMPLE_FACTORS           	2E-4-Ile	140603actsa39_1	Organ:Ileum | Treatment:Metformin 50mg/kg (oral administration)	Tissue Weight (mg)=158.6
SUBJECT_SAMPLE_FACTORS           	2E-2-Ile	140603actsa34_1	Organ:Ileum | Treatment:Metformin 50mg/kg (oral administration)	Tissue Weight (mg)=91.6
SUBJECT_SAMPLE_FACTORS           	2E-3-Ile	140603actsa23_1	Organ:Ileum | Treatment:Metformin 50mg/kg (oral administration)	Tissue Weight (mg)=132.2
SUBJECT_SAMPLE_FACTORS           	2E-1-Ile	140603actsa12_1	Organ:Ileum | Treatment:Metformin 50mg/kg (oral administration)	Tissue Weight (mg)=133.7
SUBJECT_SAMPLE_FACTORS           	2D-1-Ile	140603actsa26_1	Organ:Ileum | Treatment:Metformin 100mg/kg (oral administration)	Tissue Weight (mg)=94.5
SUBJECT_SAMPLE_FACTORS           	2D-2-Ile	140603actsa19_1	Organ:Ileum | Treatment:Metformin 100mg/kg (oral administration)	Tissue Weight (mg)=39.7
SUBJECT_SAMPLE_FACTORS           	2D-3-Ile	140603actsa37_1	Organ:Ileum | Treatment:Metformin 100mg/kg (oral administration)	Tissue Weight (mg)=135.5
SUBJECT_SAMPLE_FACTORS           	2D-4-Ile	140603actsa36_1	Organ:Ileum | Treatment:Metformin 100mg/kg (oral administration)	Tissue Weight (mg)=94.1
#COLLECTION
CO:COLLECTION_SUMMARY            	After 1 hour of treatment, blood was collected from the portal vein. Blood from
CO:COLLECTION_SUMMARY            	the portal vein was cannulated with a fine syringe and blood was aspirated.
CO:COLLECTION_SUMMARY            	Blood was spun down and plasma was collected and stored in -80. Urine was
CO:COLLECTION_SUMMARY            	collected from bladder after 1 hour. Tissues (liver, kidney, intestine) were
CO:COLLECTION_SUMMARY            	collected at the end of 1 hour. Only duodenum and ileum were used for
CO:COLLECTION_SUMMARY            	metabolomics analysis. This study was conducted under the auspices of approved
CO:COLLECTION_SUMMARY            	IACUC procedures in MuriGenics, Inc (Vallejo, CA).
CO:SAMPLE_TYPE                   	Tissue
CO:COLLECTION_LOCATION           	MuriGenics, Inc (Vallejo, CA)
CO:COLLECTION_TIME               	1 hour after treatment
#TREATMENT
TR:TREATMENT_SUMMARY             	Twenty (20) adult rats (male, weighing approximately 200g) were randomized by
TR:TREATMENT_SUMMARY             	body weights and assigned to five treatment groups (saline, aminoguanidine
TR:TREATMENT_SUMMARY             	(positive control), 3 different oral doses of metformin). Before treatment, rats
TR:TREATMENT_SUMMARY             	were starved for 24 hours. On treatment day, saline or aminoguanidine or
TR:TREATMENT_SUMMARY             	metformin will be given to the rat.
TR:ANIMAL_FASTING                	24 hours
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	1. Weigh 4 mg tissue sample ( muscle 20 mg) in to a 2.0 ml eppendorf tube. Add
SP:SAMPLEPREP_SUMMARY            	1.0 mL extraction solvent to the tissue sample and using GenoGrinder homogenize
SP:SAMPLEPREP_SUMMARY            	samples for 45 seconds ensuring that sample resembles a powder. 2. Centrifuge
SP:SAMPLEPREP_SUMMARY            	the samples at 2500 rpm. for 5 minutes. Aliquot 2 X 500µl supernatant, one for
SP:SAMPLEPREP_SUMMARY            	analysis and one for a backup sample. Store backup aliquot in the -20°C
SP:SAMPLEPREP_SUMMARY            	freezer. 3. Evaporate one 500µl aliquot of the sample in the Labconco Centrivap
SP:SAMPLEPREP_SUMMARY            	cold trap concentrator to complete dryness 4. The dried aliquot is then
SP:SAMPLEPREP_SUMMARY            	re-suspended with 500l 50% acetonitrile (degassed as given) (only for liver
SP:SAMPLEPREP_SUMMARY            	and brain samples). 5. Centrifuge for 2 min at 14000 rcf using the centrifuge
SP:SAMPLEPREP_SUMMARY            	Eppendorf 5415. 6. Remove supernatant to a new Eppendorff tube. 7. Evaporate the
SP:SAMPLEPREP_SUMMARY            	supernatant to dryness in the the Labconco Centrivap cold trap concentrator. 8.
SP:SAMPLEPREP_SUMMARY            	Submit to derivatization.
SP:SAMPLEPREP_PROTOCOL_FILENAME  	SOP_Extraction_of_Mammalian_Tissue_Samples.pdf
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Agilent 6890N
CH:COLUMN_NAME                   	Restek Corporation Rtx-5Sil MS
CH:FLOW_RATE                     	1 ml/min
CH:COLUMN_TEMPERATURE            	50-330C
CH:METHODS_FILENAME              	Data_Dictionary_Fiehn_laboratory_GCTOF_MS_primary_metabolism_10-15-2013_general.pdf
CH:COLUMN_PRESSURE               	7.7 PSI
CH:INJECTION_TEMPERATURE         	50 C ramped to 250 C by 12 C/s
CH:SAMPLE_INJECTION              	0.5 uL
CH:OVEN_TEMPERATURE              	50°C for 1 min, then ramped at 20°C/min to 330°C, held constant for 5 min
CH:TRANSFERLINE_TEMPERATURE      	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:DETECTOR_TYPE                 	TOF
AN:SOFTWARE_VERSION              	ChromaTOF
AN:DATA_FORMAT                   	.peg, .txt, .cdf
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Leco Pegasus III GC TOF
MS:INSTRUMENT_TYPE               	GC-TOF
MS:MS_TYPE                       	EI
MS:ION_MODE                      	POSITIVE
MS:ION_SOURCE_TEMPERATURE        	250 C
MS:IONIZATION_ENERGY             	70 eV
MS:MASS_ACCURACY                 	Nominal
MS:SOURCE_TEMPERATURE            	250 C
MS:SCAN_RANGE_MOVERZ             	85-500 Da
MS:SCANNING_CYCLE                	17 Hz
MS:SCANNING_RANGE                	85-500 Da
MS:SKIMMER_VOLTAGE               	1850 V
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	counts
MS_METABOLITE_DATA_START
Samples	140603actsa27_1	140603actsa30_1	140603actsa06_1	140603actsa25_1	140603actsa40_1	140603actsa31_1	140603actsa24_1	140603actsa10_1	140603actsa29_1	140603actsa33_1	140603actsa18_1	140603actsa20_1	140603actsa16_1	140603actsa13_1	140603actsa38_1	140603actsa32_3	140603actsa17_1	140603actsa35_1	140603actsa03_1	140603actsa07_1	140603actsa05_1	140603actsa02_1	140603actsa22_1	140603actsa11_1	140603actsa28_1	140603actsa21_1	140603actsa15_1	140603actsa04_1	140603actsa09_1	140603actsa14_1	140603actsa01_1	140603actsa08_1	140603actsa39_1	140603actsa34_1	140603actsa23_1	140603actsa12_1	140603actsa26_1	140603actsa19_1	140603actsa37_1	140603actsa36_1
Factors	Organ:Duodenum | Treatment:Aminoguanidine 10 mg/kg s.c.	Organ:Duodenum | Treatment:Aminoguanidine 10 mg/kg s.c.	Organ:Duodenum | Treatment:Aminoguanidine 10 mg/kg s.c.	Organ:Duodenum | Treatment:Aminoguanidine 10 mg/kg s.c.	Organ:Duodenum | Treatment:Saline (oral administration)	Organ:Duodenum | Treatment:Saline (oral administration)	Organ:Duodenum | Treatment:Saline (oral administration)	Organ:Duodenum | Treatment:Saline (oral administration)	Organ:Duodenum | Treatment:Metformin 25mg/kg (oral administration)	Organ:Duodenum | Treatment:Metformin 25mg/kg (oral administration)	Organ:Duodenum | Treatment:Metformin 25mg/kg (oral administration)	Organ:Duodenum | Treatment:Metformin 25mg/kg (oral administration)	Organ:Duodenum | Treatment:Metformin 50mg/kg (oral administration)	Organ:Duodenum | Treatment:Metformin 50mg/kg (oral administration)	Organ:Duodenum | Treatment:Metformin 50mg/kg (oral administration)	Organ:Duodenum | Treatment:Metformin 50mg/kg (oral administration)	Organ:Duodenum | Treatment:Metformin 100mg/kg (oral administration)	Organ:Duodenum | Treatment:Metformin 100mg/kg (oral administration)	Organ:Duodenum | Treatment:Metformin 100mg/kg (oral administration)	Organ:Duodenum | Treatment:Metformin 100mg/kg (oral administration)	Organ:Ileum | Treatment:Aminoguanidine 10 mg/kg s.c.	Organ:Ileum | Treatment:Aminoguanidine 10 mg/kg s.c.	Organ:Ileum | Treatment:Aminoguanidine 10 mg/kg s.c.	Organ:Ileum | Treatment:Aminoguanidine 10 mg/kg s.c.	Organ:Ileum | Treatment:Saline (oral administration)	Organ:Ileum | Treatment:Saline (oral administration)	Organ:Ileum | Treatment:Saline (oral administration)	Organ:Ileum | Treatment:Saline (oral administration)	Organ:Ileum | Treatment:Metformin 25mg/kg (oral administration)	Organ:Ileum | Treatment:Metformin 25mg/kg (oral administration)	Organ:Ileum | Treatment:Metformin 25mg/kg (oral administration)	Organ:Ileum | Treatment:Metformin 25mg/kg (oral administration)	Organ:Ileum | Treatment:Metformin 50mg/kg (oral administration)	Organ:Ileum | Treatment:Metformin 50mg/kg (oral administration)	Organ:Ileum | Treatment:Metformin 50mg/kg (oral administration)	Organ:Ileum | Treatment:Metformin 50mg/kg (oral administration)	Organ:Ileum | Treatment:Metformin 100mg/kg (oral administration)	Organ:Ileum | Treatment:Metformin 100mg/kg (oral administration)	Organ:Ileum | Treatment:Metformin 100mg/kg (oral administration)	Organ:Ileum | Treatment:Metformin 100mg/kg (oral administration)
xylose	251	279	321	106	352	310	393	203	81	189	336	237	176	294	169	302	307	252	277	178	136	293	309	377	369	473	301	345	296	175	391	282	382	478	151	342	266	446	255	310
xylitol	2091	1712	1135	1343	1498	2694	1348	1093	1846	1869	1837	1179	1768	2032	1800	1754	968	1647	2756	1086	1123	768	1378	1279	903	3071	809	1493	1126	1644	717	950	1693	857	1421	1262	748	1431	864	1137
xanthosine	38	27	35	63	53	21	26	45	34	22	32	22	50	58	60	40	50	12	28	22	31	42	65	80	79	84	60	96	68	78	79	73	59	62	71	85	86	50	53	42
xanthine	7350	109	3828	4758	11137	9276	179	3063	8852	6606	14237	9705	9040	11536	9266	6517	4141	5783	7863	3892	60	7193	9592	2473	5110	4135	10448	5698	8645	6731	6018	7794	3107	5089	8867	3501	10262	420	4843	4574
valine	86800	91419	85656	64767	55709	43536	80421	21950	61910	77571	59036	89833	71126	69858	68619	85516	105143	60624	67123	91951	68190	106786	98127	54935	93851	45295	103147	79392	90229	77865	98742	89715	53610	73707	80967	69470	65070	81253	92725	72373
uridine	169	230	307	381	2616	269	364	882	1730	226	152	822	208	259	243	540	221	963	254	208	256	268	182	754	369	420	180	416	223	574	142	147	243	664	2239	440	364	307	211	336
uric acid	11560	9748	8563	9591	1012	12562	7890	9810	2917	10219	10926	7095	12432	10114	4392	3984	10888	5582	13641	8166	12759	3270	8595	15416	14553	22602	3619	8744	7218	13857	10132	8050	5231	5450	14547	7470	10111	9185	9943	8507
urea	8510	14349	23694	18119	17240	7905	15740	9791	14138	13132	18852	13801	14266	19070	16881	15437	13886	9009	16008	6452	11203	440	14553	16882	13135	19455	1251	867	99	13110	4366	5338	25259	9355	10465	23629	16629	690	6099	492
uracil	16200	21853	16448	22248	17724	24218	22384	7541	8759	16807	21514	14879	20967	23630	22918	18122	16451	15284	22405	12374	14640	10345	14310	22931	18650	35073	14494	17854	12321	15423	12522	11642	26022	13561	14759	15328	15221	17610	10244	7990
UDP-glucuronic acid	31	49	40	44	19	59	92	35	28	24	19	22	35	27	27	40	95	24	59	25	41	83	39	103	106	162	93	71	42	85	136	65	32	72	96	82	30	109	203	125
UDP GlcNAc	22	29	25	19	112	21	20	49	63	43	34	50	31	19	27	44	21	63	31	23	24	20	47	38	44	37	15	40	20	30	61	46	22	65	56	11	50	42	10	31
tyrosine	11676	9750	7264	14104	29317	14016	15522	3799	11425	22367	12760	12323	8934	21275	8028	13748	11494	17255	15219	11081	15354	7692	6959	10674	18976	7958	18767	13451	10702	12138	18235	9301	16378	13843	6696	13801	12682	5645	21894	23619
tryptophan	25903	21222	27852	5791	10812	4763	9880	2980	20336	8663	8713	40215	11303	9371	15456	17411	16957	9004	5445	29155	9511	15232	10649	4601	5848	3527	5357	7201	13073	8294	7159	17363	5486	12249	10591	7758	5979	12593	7939	4613
trans-4-hydroxyproline	3430	3734	4234	3805	7832	2833	3120	5880	5488	3087	5904	4261	4523	4520	5385	4938	2361	4717	4084	3014	2638	2335	2845	3895	2640	4105	3231	3948	3010	3520	3348	2692	4470	3169	4937	4050	3006	3720	3065	2307
tocopherol alpha-	129	134	186	167	195	298	123	415	175	269	334	217	218	236	210	266	224	433	245	103	241	191	118	277	140	283	198	174	159	364	167	204	293	153	145	202	180	247	188	211
thymine	253	84	96	60	86	82	269	52	79	148	21	85	171	154	111	95	323	99	201	125	200	185	634	266	353	285	184	323	199	402	271	117	219	148	218	184	141	231	151	139
threonine	31999	37615	31863	23494	27397	25762	32164	12001	22842	33294	31623	35590	27598	25806	29346	27367	40612	20873	26166	32662	24687	36303	38958	25251	34654	22497	38332	31972	35434	33015	37165	35754	23686	30726	31312	29147	29977	31782	35832	26885
threonic acid	438	422	324	368	297	181	217	122	143	364	393	282	632	618	331	327	140	94	241	209	206	102	257	583	1612	1197	163	510	232	1191	244	146	334	210	410	194	544	241	659	193
taurine	18107	31355	15481	26872	13752	16759	36395	8946	12525	13385	16374	7240	20392	34453	18517	4946	23658	6280	17313	3727	23643	25864	27079	20161	39028	46393	26998	32225	19931	34954	37054	27727	10667	30806	33067	40969	49172	42171	22734	10441
sulfuric acid	118	299	15	136	15	36	1047	17	73	85	19	15	27	108	20	14	598	32	37	12	93	101	1686	142	845	1857	52	50	19	165	157	22	26	123	622	420	128	116	39	17
sucrose	22	30	26	26	47	9	54	29	21	33	26	24	30	28	29	34	24	41	33	18	31	23	37	26	57	53	42	34	22	39	33	13	30	23	21	35	33	28	19	20
succinate semialdehyde	530	652	552	821	562	395	215	220	767	561	654	810	474	963	939	956	1618	965	686	556	610	469	362	401	179	237	493	206	533	781	221	780	571	466	509	228	426	842	409	307
stearic acid	210462	146735	149747	208452	169178	239063	144526	323411	203481	176543	193883	159955	167684	178202	155185	109088	125185	116794	161549	176868	249371	141698	126763	180247	132438	126352	124488	124294	158306	132988	75220	166670	242764	197048	125819	180934	198786	153719	157971	220426
squalene	61	55	62	40	124	93	106	330	76	107	74	189	117	90	109	152	100	134	65	86	236	118	88	71	58	73	17	61	85	268	39	80	83	148	62	95	85	95	154	15
spermidine	246	345	440	503	262	243	172	706	550	110	175	911	192	113	441	2002	143	1184	159	374	171	153	218	89	140	157	94	94	98	214	62	416	330	223	117	106	81	374	72	239
sorbitol	10676	2204	5827	4527	2722	13570	814	1014	28802	279	1387	39484	496	1856	454	713	4873	8835	2278	3493	1042	4508	509	1407	1084	1887	5076	840	7333	2388	1365	6905	305	402	590	283	571	2055	6064	11740
shikimic acid	27	32	22	17	174	43	171	29	639	29	44	1260	21	47	32	591	24	289	50	35	27	104	35	295	207	468	133	241	99	77	128	105	72	63	75	150	150	26	52	35
serine	74820	91414	76142	63831	54552	66632	86358	22351	51111	84882	72883	74082	81221	80055	73379	67982	103173	42885	68625	77579	58671	84232	92657	61344	76002	55399	89330	81954	80667	84053	86061	90938	67999	85034	86643	76489	71625	79044	78020	66528
salicylaldehyde	128	112	72	41	160	62	83	78	94	138	74	107	106	89	68	53	84	70	113	74	53	75	7	58	191	212	82	94	66	181	52	60	89	104	94	92	85	139	95	54
ribose	44114	61341	46320	40013	48842	61719	60972	13532	24420	45076	55071	48177	58773	81197	72517	71302	60380	26110	62750	42359	31085	21351	40624	10919	29719	71447	29685	36088	19668	25855	10847	19178	54964	16738	24543	26951	8261	15675	14091	14843
ribonic acid	33	201	122	200	51	307	158	88	42	30	48	74	27	52	45	125	18	150	52	20	100	23	47	160	189	481	51	127	34	96	64	55	67	89	82	98	94	65	28	26
ribitol	158	138	115	142	232	286	126	122	177	137	313	134	204	249	229	271	100	194	160	131	108	82	120	203	130	316	167	227	112	142	147	91	244	197	247	160	132	157	115	103
pyrophosphate	426	170	176	372	561	186	314	512	984	520	706	409	502	146	310	242	274	295	116	137	285	190	447	972	812	356	318	215	300	669	202	488	564	550	630	473	865	543	783	402
putrescine	735	561	593	1143	148	398	186	566	381	586	227	422	358	405	422	555	406	523	361	401	489	507	333	883	306	607	281	297	415	174	83	474	426	510	316	251	248	195	141	765
pseudo uridine	127	186	274	211	202	157	194	165	124	161	165	233	173	172	173	274	134	214	182	166	128	115	174	176	194	152	158	215	58	200	91	120	233	171	137	182	182	115	135	105
propane-1,3-diol NIST	199	214	185	138	210	193	212	175	89	207	284	138	283	167	179	44	207	144	211	129	188	146	266	311	539	387	182	182	140	293	193	197	202	127	198	195	243	230	153	128
proline	87252	66189	64208	71529	57997	59910	78750	29872	53433	95228	61724	57735	75196	74793	57599	64949	82891	45951	103921	72930	84184	122857	103132	78657	70942	45172	130911	103178	120739	82009	125975	118852	73452	73933	98184	84518	80977	85385	108138	75208
phosphoethanolamine	95	146	87	16	4638	145	71	1930	1443	25	124	853	146	77	338	294	106	596	47	67	51	51	65	558	134	85	93	58	109	545	351	255	213	1816	129	170	1883	183	105	93
phosphate	29085	28710	21022	26447	24608	26573	30402	27560	25642	37018	39887	13327	40675	27889	23005	21239	20513	27040	37775	4612	31976	17563	18638	25101	50663	38682	11777	32821	24016	19916	30732	15271	34157	24696	23657	32316	34112	4273	26938	25483
phenylethylamine	2268	3345	1028	2603	4257	2474	1776	2854	1869	1388	2567	1387	2375	2494	4422	2199	978	2337	3630	1024	2605	1544	1085	6498	3196	2959	4766	3112	1631	3074	2307	2110	2817	2718	3046	8077	4464	2699	2044	1814
phenylalanine	47899	65807	69889	32745	36518	20911	40063	16579	64818	31838	27812	53954	34245	43977	55818	78418	58088	58340	26993	77375	28163	38421	33476	21042	34102	16706	38277	30715	44112	32013	38251	40864	22297	42052	36907	29390	22642	36279	37391	40208
pentono-1,4-lactone	606	135	92	72	46	93	114	44	122	18	655	170	44	567	40	168	507	84	78	87	73	64	60	99	132	195	28	46	20	59	97	29	49	103	60	114	77	92	58	39
pentonic acid	33	226	154	227	51	270	185	76	77	30	48	83	27	44	65	149	18	136	74	20	79	23	47	205	128	427	51	145	34	69	82	55	42	107	100	132	114	133	52	42
pentadecanoic acid	3474	1682	2476	8202	2192	2863	1768	30678	3726	3203	1868	2791	1220	2181	1746	7782	953	14673	1549	3930	4005	3763	1892	3907	1295	1146	2398	2527	5269	2207	1030	5430	2725	5198	2310	4350	3853	2927	4434	15589
pelargonic acid	807	2924	905	1020	1758	930	852	4334	2126	1569	1002	641	1367	757	1226	404	963	3590	740	1251	978	743	1686	1108	2075	1382	1070	947	729	1252	835	922	1319	969	928	3387	1062	964	1900	1179
p-cresol	36973	33762	26098	30635	36082	35753	32462	27661	28853	38717	44291	22153	46912	30549	31165	14542	33021	27282	32579	21391	29489	30199	44073	43716	84307	59528	34366	28419	25532	48083	32377	32212	33339	26527	33491	36184	45087	37933	31733	25917
parabanic acid NIST	440	589	462	165	486	162	221	239	609	139	245	527	390	202	407	534	534	590	82	552	165	471	280	157	158	200	139	221	377	272	133	489	166	352	334	152	150	532	204	316
pantothenic acid	189	220	151	202	387	227	102	86	208	182	297	207	219	263	272	177	242	178	289	156	198	107	116	201	152	295	150	172	130	172	119	79	249	154	109	195	150	124	140	98
palmitoleic acid	11918	2947	25860	47373	5758	51106	2574	1149	44753	11954	2348	14563	4409	3200	3150	29275	3082	703	2330	27096	16169	11641	15797	5457	4537	2727	5476	8735	15907	4704	2100	15888	4643	11919	8422	11089	29642	11099	29578	72727
oxoproline	71357	85891	65473	66884	138143	75169	82238	61423	90493	74980	91634	102542	72448	66593	82323	74564	71156	95237	60528	66987	58164	59601	76339	77305	83390	100217	70137	67646	60392	76971	74048	61883	72010	75634	86119	80443	67214	69720	73861	60259
oxalic acid	270	605	358	530	141	507	761	43	175	350	214	30	330	294	290	81	155	24	385	239	477	76	182	841	418	1204	168	501	124	408	393	157	531	736	634	1147	481	637	332	178
orotic acid	77	288	161	403	89	170	260	52	78	155	239	108	81	140	118	77	121	80	152	79	186	126	148	606	225	451	154	228	161	246	228	118	155	136	155	165	394	193	108	109
ornithine	17743	13431	13538	7714	6090	3839	7099	5783	8946	7196	9866	12458	6231	6595	8464	10264	9243	7549	7125	10046	5475	6603	9758	3136	5416	4039	6870	5151	6215	4263	4840	6234	2713	4122	4700	3531	4230	5324	4504	6679
oleic acid	15640	5262	12139	36285	7874	18497	7558	61854	75411	13108	5668	9985	6176	7493	5090	26887	4340	46228	5199	67721	27896	14832	7477	7844	2709	4135	8539	8557	58153	5815	5142	16006	11019	16453	9496	17599	17877	11968	67596	50898
octadecylglycerol	76	168	103	169	36	148	288	41	34	121	141	75	119	155	93	108	181	45	91	74	259	237	159	869	135	256	339	501	336	469	325	314	227	644	271	500	319	530	317	195
nonadecanoic acid	697	339	469	1620	542	412	395	6171	690	575	439	764	349	381	360	2062	276	3083	372	812	932	521	345	511	207	449	320	388	688	330	143	709	773	728	288	566	618	382	580	3406
N-methylalanine	3790	2701	4679	2905	8383	9522	4076	6276	4024	4156	6011	3420	4367	4689	8170	3375	2839	7618	3479	1700	1401	1593	1743	2300	5062	14795	2072	2662	1360	1730	2005	2395	3119	2556	2792	2818	3995	4136	1634	1453
nicotinic acid	136	49	27	54	288	123	48	107	42	86	101	42	89	60	127	51	113	604	96	162	89	379	105	192	136	522	275	564	194	55	107	83	38	77	79	119	110	232	137	821
nicotinamide	3445	4633	3836	4703	5889	5546	4885	3043	4372	3777	5904	4289	4776	6332	5096	5563	3956	3597	5053	2714	3426	2366	2971	5067	4051	8639	3577	3943	3198	4562	3975	3197	6151	5863	5373	5814	4283	4627	2988	1940
N-acetylglutamate	31	34	24	32	113	54	30	55	23	58	46	33	41	21	30	76	35	38	44	34	35	24	48	55	63	90	23	31	26	50	46	30	61	22	39	80	52	39	38	23
N-acetylgalactosamine	866	982	703	821	1173	899	1133	575	560	714	1082	780	868	1120	1146	994	910	878	1154	606	876	424	739	733	579	1524	480	839	356	619	239	341	1351	305	689	356	270	432	311	294
n-acetyl-d-hexosamine	1180	2839	1823	2940	927	3453	3670	974	835	1654	1971	1354	1254	1830	1585	2734	1551	1872	2442	1007	2239	724	954	1465	1756	5076	1414	2756	833	2278	877	851	2943	1258	1953	2783	772	1825	1340	1221
N-acetylaspartic acid	89	121	102	73	352	232	77	231	167	95	164	106	100	103	126	160	73	208	151	79	108	102	77	264	140	295	119	173	108	101	158	108	117	230	171	145	149	118	124	113
myristic acid	21246	3644	18481	58817	8801	26449	3233	247569	28117	16314	4934	14215	4482	4790	4712	46955	3262	146483	3801	30076	23271	23355	12058	5725	5399	4275	12426	8323	29496	5902	3314	29740	8333	23153	8729	14149	28890	11063	35135	133788
myo-inositol	32266	31201	28825	25183	34046	41622	34363	31195	26647	36720	37697	27528	38572	27063	33450	29468	30793	31827	43870	25392	40302	34970	39095	55161	49806	44031	33551	33578	26299	47171	39721	36385	46707	3451	50804	32417	41967	38851	33006	31638
monomyristin	108	28	62	397	32	150	28	3294	87	72	25	42	29	25	26	204	23	1747	38	164	74	88	70	68	60	47	41	28	117	45	29	71	52	80	23	39	85	30	63	817
methionine sulfoxide	274	462	271	271	166	270	307	219	151	517	253	276	431	190	201	208	414	242	83	187	534	524	645	461	2192	385	356	1020	806	959	474	397	267	1102	626	417	510	536	674	902
methionine	18582	22088	22969	13226	10596	8466	17682	4490	15090	12862	10411	28390	14227	18582	19816	26169	22188	16172	13352	25579	13037	21247	16843	8077	10337	6939	17284	12688	18894	13097	20443	18182	11123	15574	19124	13938	9527	18049	17323	15385
methanolphosphate	220	68	64	837	819	262	285	72	120	335	80	112	119	155	108	285	84	94	111	42	130	116	256	519	248	522	156	173	131	164	372	103	191	333	410	623	504	152	95	60
mannose	1418	3025	1456	1524	2792	2098	3136	1765	1770	1912	2325	2242	1367	1468	1631	2632	1605	2924	1691	1517	2611	2287	1441	7275	5801	3155	3428	4034	3497	3564	3923	3033	2856	3683	3886	4565	6351	4037	3739	2341
malic acid	4196	4801	3921	2620	5921	4716	3888	2570	5731	3552	5787	3289	4176	4232	3661	4336	4556	3876	3616	2405	3305	2728	3257	5311	3858	5986	3910	3273	2680	6317	3634	3835	6214	7343	4465	4335	4471	5385	3257	2745
lyxitol	150	107	110	97	331	242	330	81	207	159	233	174	171	75	178	265	142	151	175	116	100	139	163	99	282	264	185	273	149	232	158	167	167	166	213	260	207	235	77	84
lysine	19029	33170	61834	7339	6440	4934	8272	18742	39000	8805	10416	69803	15311	6768	29102	29407	20981	23454	5725	54626	6001	23696	27171	6633	13459	6683	14265	8198	12241	11186	9203	17066	3120	12975	16485	6073	7199	23099	8610	9863
lignoceric acid	72	67	68	126	112	65	121	900	70	98	83	99	92	75	63	165	102	390	50	121	225	67	65	71	62	95	76	63	56	81	69	88	105	124	70	97	101	104	69	235
leucine	147378	147503	156688	98636	96604	70832	124390	46379	129258	116057	90438	138179	120916	116937	136352	39656	159168	131207	111251	162967	117873	157575	129910	77114	139622	64449	152604	118224	142250	129354	160136	146415	77478	116208	137915	107149	97663	133853	149070	126631
lauric acid	8677	890	4411	14281	2150	3507	902	101009	3552	4983	1075	3026	1384	1703	976	13286	855	38588	1044	9875	4091	11976	2921	1435	1316	1553	6337	2948	13515	2163	890	12369	2770	14092	2950	5752	9697	4077	18963	39876
lactic acid	24090	753	22789	31140	32767	35660	35574	10511	1133	27740	34572	19182	34775	38959	25945	32305	20306	19473	35362	19128	31968	4857	22667	46065	38883	59627	30112	39997	27266	41000	30141	23378	50796	37229	40091	1049	30016	36089	22577	11536
isothreonic acid	42	63	42	79	45	78	60	29	36	36	56	36	55	52	49	48	35	53	57	30	41	63	54	97	119	116	62	70	51	77	79	51	89	81	61	83	69	86	39	31
isolinoleic acid NIST	60	187	262	107	180	39	106	40	28	31	88	461	109	114	251	312	180	44	64	215	54	105	82	50	129	43	79	102	31	113	84	54	59	95	118	29	24	144	34	129
isoleucine	72066	76638	76254	47205	37355	31137	62985	15111	49545	53171	42088	87759	52370	48991	53087	69464	92497	47885	46448	85842	51961	77726	70620	38176	73111	29799	77783	60954	76783	61956	72203	72968	38346	62405	66032	51518	43010	65157	76402	62051
isoheptadecanoic acid NIST	1051	773	546	1919	315	717	627	6223	620	1024	703	624	769	670	306	1478	425	2540	792	768	1394	458	593	346	256	396	349	276	710	307	177	653	953	767	374	362	495	417	523	3430
inositol-4-monophosphate	73	56	131	61	445	37	59	690	434	24	58	216	47	67	76	193	52	525	43	76	59	191	64	1382	126	24	235	130	314	277	586	323	73	1869	524	282	1126	585	178	196
inosine	130	155	166	203	10368	306	225	700	5424	182	584	1130	462	870	495	1217	88	498	314	102	118	468	149	119	155	200	471	184	211	282	129	147	231	302	671	110	144	92	142	371
hypoxanthine	822	54	779	687	20858	3421	72	840	10713	1542	6616	3208	4374	7061	3079	3486	465	2084	1875	631	26	5172	1870	363	1361	1429	7564	1211	2315	2654	2056	2323	743	3968	6838	1028	4828	159	2148	3304
hydroxylamine	816	888	513	701	406	761	694	521	421	936	1008	487	1008	564	723	157	792	559	558	391	525	486	1142	903	2562	1275	435	518	481	1043	553	630	692	586	862	636	953	896	723	600
hydroxycarbamate NIST	141	84	80	88	137	85	148	82	78	128	161	42	137	100	89	21	85	76	82	44	80	75	143	155	276	208	85	87	57	124	107	72	124	102	122	115	175	99	148	84
hexuronic acid	2144	3492	2472	2539	1958	2050	3435	655	1381	1845	2524	2275	1593	2055	2403	2237	3130	1465	2327	1805	2587	2412	1835	3056	3340	3915	2376	2876	2199	2262	972	1463	2203	1970	3369	1455	1368	3162	3489	2662
hexose-6-phosphate	24	38	25	24	116	28	25	145	77	41	30	84	32	18	32	138	18	180	23	32	32	54	18	335	110	55	43	41	95	364	239	173	46	956	557	224	360	329	110	56
hexonic acid	39	32	33	48	78	88	76	38	67	73	91	94	36	107	82	78	61	56	29	51	50	36	47	20	68	33	30	114	73	96	47	68	14	80	32	65	45	23	25	127
hexitol	318	443	253	603	284	378	590	226	910	358	470	399	328	373	379	913	326	257	598	263	511	363	370	931	399	571	413	589	476	892	703	388	1044	799	775	1074	524	560	559	446
hexadecylglycerol NIST	59	134	88	93	59	48	173	52	21	110	95	63	116	130	48	135	90	39	134	67	139	101	82	317	99	238	161	225	109	589	178	91	302	185	191	284	168	215	133	114
heptadecanoic acid	4788	2244	2733	10105	2468	3824	2406	37069	3970	3663	3025	3114	2677	2901	2251	9185	1861	16738	2535	4104	5995	4068	2184	3355	1739	1706	2646	2518	4710	2288	1136	4479	4507	5310	2412	4185	4377	2858	4028	21095
guanosine	62	32	46	41	480	49	40	180	133	38	50	127	58	43	40	74	27	101	70	31	52	25	31	28	27	49	24	32	20	33	32	63	47	17	26	25	26	23	20	67
glycyl tyrosine	187	272	500	134	304	101	142	122	388	116	167	751	126	161	508	746	305	403	77	569	108	225	113	50	147	46	110	105	150	120	109	107	54	107	101	46	44	122	80	178
glycolic acid	343	254	153	259	361	243	260	114	200	269	281	103	442	145	181	138	157	238	262	73	197	124	281	383	712	503	233	285	139	530	227	213	311	299	259	190	284	549	319	105
glycine	41208	40437	37645	35264	48781	40700	44970	35571	35902	51117	51830	36413	42829	42905	40962	83538	46368	32721	53304	37362	44910	54214	51457	55546	46165	52103	48259	56060	45297	45388	54400	45757	38892	38143	45947	44507	45823	45102	39079	30024
glycerol-alpha-phosphate	1651	10646	5121	11368	6782	14404	3949	8070	11254	9601	7042	8548	7586	14204	12599	15297	4978	9049	3097	3328	7379	1181	2635	9718	833	3426	958	3486	2240	3669	1969	4978	10024	13878	7081	14424	6589	5015	2155	1337
glycerol-3-galactoside	185	103	160	86	517	161	124	374	480	106	253	229	168	156	134	283	126	370	138	120	136	204	112	341	310	334	275	273	176	289	249	255	165	315	538	467	392	266	376	538
glycerol	67895	66307	68215	80197	95380	87858	56781	29161	81102	88773	47146	54087	91412	46034	66122	26599	66660	10499	90736	65675	83311	76725	79536	65552	84415	105657	69699	100680	67575	92442	75307	80923	60558	45143	78370	81972	83654	83159	69829	37205
glyceric acid	1489	5210	3473	5774	5677	7075	7982	2759	4537	2186	3150	3844	3549	4666	4571	6558	1933	6097	3887	2002	5675	1054	834	4560	5116	8803	2900	4437	1875	7060	3366	1647	8046	4621	6105	6966	3660	9716	3393	2689
glutamine	10274	12345	11508	5710	2694	6352	9774	2265	8358	4378	6819	11547	11564	7344	5730	9019	12168	3416	6616	11695	7377	11120	11432	6290	11449	8121	12885	9647	10250	10681	11275	11291	6289	8198	12666	8639	8339	11018	7819	6320
glutamic acid	83133	84936	74761	80270	108297	74337	83557	52974	72568	88702	100478	57707	84945	76219	77768	62431	70026	72608	81887	62534	71711	74768	81369	102405	76123	81825	97363	94952	77372	97424	96838	87733	83680	78626	91609	95447	89284	100916	80627	64941
glucose-6-phosphate	21	28	11	19	353	26	34	528	132	64	39	260	31	22	64	406	22	746	35	13	42	61	23	1026	128	70	105	74	252	1096	627	526	63	2916	1696	709	1045	992	269	164
glucose	5605	10596	5291	4645	19168	10827	17017	10402	13441	5764	9650	6352	8363	8451	7480	14284	12197	11736	8095	6557	9275	7561	6154	24875	23609	16879	16402	17026	10669	13509	14281	11519	14001	19358	27173	24651	30166	16644	18334	12487
gluconic acid	42	10	33	35	57	40	60	31	35	48	27	31	50	51	38	312	29	203	68	25	93	44	53	69	71	80	55	26	50	122	59	47	237	132	134	51	56	234	22	40
fumaric acid	3327	3919	3066	2250	4866	3644	3492	1583	4961	3494	4360	3903	3485	4577	4201	4979	3617	3396	3682	2340	2923	2372	2412	4509	2895	4700	3405	3022	2128	5420	3454	2795	5887	5384	3579	3732	3492	4608	2307	1897
fucose	393	468	405	360	1368	492	610	634	676	303	628	912	530	499	655	681	324	755	411	376	398	281	330	684	450	629	384	572	377	482	572	313	601	708	522	596	324	594	388	320
fructose-6-phosphate	30	33	25	34	205	22	33	373	161	58	34	206	33	28	65	258	26	394	33	37	38	71	25	570	114	61	101	64	174	592	345	307	69	1559	813	391	530	553	154	110
fructose-1-phosphate	21	27	29	14	160	30	22	187	141	39	29	125	52	38	37	134	35	175	39	25	27	49	37	390	63	40	6	29	88	255	181	135	42	415	188	95	444	273	52	13
fructose	752	3104	1494	2106	1169	2251	3757	1170	771	1866	1234	1549	1394	1834	1642	3422	1228	2170	2309	1118	3927	1114	1311	3587	3595	3464	1929	2535	1601	3661	1582	1228	3959	1708	2929	3854	2162	3294	1919	1951
ethanolamine	44046	54619	91092	98499	67452	124418	111756	46867	93435	116937	134264	92170	116141	106964	115691	86408	51870	94581	129075	76796	111329	102598	108364	145801	92788	144441	46015	126868	98794	39692	114506	50853	94472	105503	42272	64497	102703	83027	80157	67049
ethanol phosphate NIST	154	148	162	236	2878	573	3546	409	45	412	343	254	717	1601	791	496	295	91	652	84	181	551	249	2302	1060	3150	599	1972	422	107	2305	230	2381	2406	3864	2325	2638	123	145	317
erythrose	158	46	43	62	311	58	91	32	85	214	260	124	93	92	115	65	176	47	237	138	103	268	205	177	49	50	196	93	262	66	58	254	95	24	48	25	53	34	75	74
erythronic acid lactone	62	48	35	50	48	62	53	35	31	64	74	28	91	49	64	24	49	32	76	28	85	43	46	98	143	121	39	69	57	93	70	43	65	104	64	62	107	43	73	29
doconexent NIST	933	1926	1630	2083	3772	1961	1537	5479	1635	1953	2181	2128	1538	2701	1722	2078	1158	3033	1904	1618	1973	1293	1159	2924	522	1726	1140	2285	1190	2310	1229	1429	2128	2434	1999	2104	1913	1794	1380	3422
dihydroxyacetone	411	297	322	401	793	439	457	163	345	774	461	613	556	486	506	4034	716	232	676	622	374	470	659	481	188	266	958	501	659	399	128	624	607	216	295	333	163	202	331	168
dehydroascorbic acid	6751	3084	1904	540	9021	5394	2183	1522	3767	7719	15504	3696	4918	4805	13186	1841	7518	2332	10994	3033	2160	12941	10750	1609	2546	1202	12016	8076	13497	7261	5904	10078	3410	5208	9842	1725	4041	1783	4119	2903
cytosin	62	104	62	85	269	68	64	81	259	92	69	165	68	85	90	62	91	124	27	64	35	38	81	42	80	119	50	53	27	95	58	29	66	44	28	42	42	29	32	24
cytidine-5-monophosphate NIST	66	57	82	71	136	112	57	227	150	48	47	253	67	53	142	158	78	162	69	96	48	32	20	57	85	54	32	69	21	73	30	35	58	27	28	30	35	32	28	38
cytidine	100	297	489	138	553	158	96	516	444	63	195	1007	376	290	311	504	200	330	179	583	84	25	80	46	38	146	23	52	46	79	39	38	147	29	38	32	31	53	29	32
cystine	2135	550	471	608	2505	219	584	1460	465	1482	2009	1831	1410	297	801	1112	1363	1164	256	1761	972	940	1957	357	585	144	330	929	2087	691	172	1129	469	492	606	154	533	324	424	505
cysteine-glycine	121	216	489	164	68	126	71	298	337	77	77	128	83	110	203	486	67	233	77	129	108	80	102	70	68	68	54	40	94	82	47	104	85	97	164	96	83	126	95	196
cysteine	14195	7980	6474	7758	16335	5783	11835	3739	9991	6913	12604	12989	7900	12078	11483	12132	13388	7518	13628	11385	8178	8920	10618	7864	4059	4170	13680	8964	10607	7450	6169	9138	10849	6633	8158	6115	7250	5745	8369	6030
creatinine	36478	48135	29376	62177	28186	49890	73509	18653	34511	27775	37077	36252	29842	56150	48420	60478	38710	29734	49714	28013	46745	24744	29871	57590	44277	50067	39368	41392	35614	41250	31238	24442	55636	50218	53825	51864	44149	41068	25752	24885
conduritol-beta-epoxide	48	115	42	85	44	106	136	62	97	95	94	68	37	96	73	135	80	70	101	75	147	123	77	174	274	84	688	331	89	208	458	157	248	433	654	836	581	244	505	417
citrulline	581	574	563	268	283	192	304	329	504	298	256	590	345	266	293	370	418	416	170	407	144	328	809	194	522	265	436	258	242	309	275	309	107	427	481	245	263	432	251	442
citric acid	870	812	1152	262	10229	1798	2417	3086	5456	277	2851	3514	1553	475	1196	977	944	4107	315	1060	872	1777	1073	5784	5437	3856	5057	5635	2524	5300	4115	2284	1616	5776	6203	5311	4735	4737	3426	3760
cis-gondoic acid	111	153	100	602	139	122	72	3396	188	133	97	128	70	98	71	601	39	1280	34	207	203	135	80	111	67	69	64	111	200	119	78	140	174	228	102	170	178	139	220	1633
cholesterol	49514	44788	47448	51576	76694	87006	49999	62411	36949	64024	86419	50080	80051	65689	77380	62545	66653	62286	80666	47625	71964	50503	44412	82295	23732	57570	77551	63953	49660	78034	48530	62513	92617	71094	43947	69718	47383	66649	51314	56641
cholestan-3-ol	87	53	70	78	116	98	87	86	63	89	112	105	112	85	93	39	122	92	125	80	83	99	59	260	73	55	127	99	99	89	86	127	105	141	49	119	48	126	58	77
capric acid	673	89	289	541	146	191	89	6024	142	169	104	167	117	147	104	1021	62	2067	95	524	127	547	127	128	137	164	259	156	735	133	74	443	126	881	160	282	426	223	1751	2056
butyrolactam NIST	59	142	76	161	161	112	175	75	83	92	115	73	137	113	103	53	62	140	188	410	98	68	78	153	171	222	125	115	74	196	168	99	138	327	210	229	159	345	131	97
bisphosphoglycerol NIST	71	64	58	91	97	161	36	67	83	91	65	51	77	214	152	397	82	67	57	49	113	43	47	164	189	77	70	74	36	81	45	54	305	174	41	135	89	100	29	21
beta-glycerolphosphate	69	89	37	116	105	105	55	122	173	124	113	106	86	117	117	130	70	145	119	55	110	58	71	214	101	58	70	92	65	106	90	72	106	154	90	124	119	110	63	46
beta-glutamic acid	71	1467	1203	102	41	40	1334	24	43	77	77	88	48	85	57	55	71	48	84	31	69	95	48	1128	120	36	117	250	886	177	133	465	47	326	43	165	169	388	73	56
beta-alanine	818	858	548	893	1573	789	726	376	905	582	930	965	850	974	1299	820	599	654	952	581	452	613	486	854	414	1262	984	501	421	942	840	388	1281	1065	928	848	685	596	806	715
benzoic acid	797	845	601	614	1097	713	808	596	680	988	953	596	1049	654	632	387	774	692	714	589	572	690	913	888	1447	1224	703	725	487	478	760	667	795	585	756	1208	1017	837	714	517
behenic acid	709	482	556	983	697	705	563	2784	561	744	754	661	702	758	659	1302	458	1519	516	655	816	403	706	739	324	629	406	415	390	491	308	524	829	811	446	759	566	590	458	1252
aspartic acid	54337	59333	49752	45399	46486	43982	57898	19924	45344	45693	45633	42362	48104	45779	50636	48044	44469	38163	52815	28344	40565	59423	46575	43039	44817	50435	66830	54792	51252	62989	74253	52913	55222	63678	60553	67461	55551	60095	65163	50125
asparagine	4860	5767	6588	3527	7327	2194	4320	965	3875	4436	3391	8443	4334	4796	5118	9009	6654	3626	3639	7064	3577	5122	5129	2573	3084	2000	4720	3232	4815	4235	4071	4600	3473	4076	3848	3099	2612	3700	4047	3451
ascorbic acid	170	238	18	43	46	43	138	38	34	94	143	26	55	5953	142	16	3945	18	707	23	820	177	418	748	89	54	317	190	231	1025	62	279	1578	31	797	19	1114	37	31	1212
arachidonic acid	48878	52025	44505	49152	74166	65364	56552	48682	49379	50772	66872	53477	54958	62990	61405	66680	46467	62117	59235	33821	74969	34589	50007	114414	21439	48698	33585	70065	41082	60444	33409	46344	83136	67113	50349	68028	42227	58521	24787	31080
arachidic acid	2269	1600	1934	4264	2887	2362	1453	16158	3125	1992	2032	2984	1646	1688	1603	4654	1132	7945	1335	2770	2646	1372	1996	1780	1192	1595	1113	1063	1482	1228	739	1771	2244	2106	1369	1696	1782	1472	1547	5031
aminomalonate	2983	2481	2819	2281	7315	2682	3984	2370	3030	3392	5125	2403	3337	2727	3237	763	2550	3039	2782	1602	2359	2344	2615	3312	1365	3431	4229	3689	2382	3350	3034	2320	3440	3571	2996	2832	3233	2475	2731	2082
alpha-ketoglutarate	33	32	38	29	117	56	31	46	96	32	65	63	26	52	53	122	54	62	39	50	41	50	39	78	62	55	42	33	42	53	36	46	37	65	87	39	29	115	54	24
allantoic acid	66	113	136	61	48	63	42	63	55	65	74	28	67	98	45	60	80	41	98	58	125	155	133	75	224	56	92	232	138	173	123	217	73	285	229	160	112	242	104	61
alanine-alanine	1778	2849	4471	1426	3693	713	1349	2595	6891	1475	921	9401	976	1539	2770	5537	2047	4228	862	4107	1240	1693	1649	717	989	1039	1297	1124	1296	1290	1248	1558	727	1359	1024	765	738	1426	1468	1369
alanine	220978	235830	228339	200823	212303	202028	232449	122760	202162	234538	233396	183346	235217	235634	228360	219519	245493	191089	236119	222110	221713	273063	263905	223607	265796	273329	245280	242447	229399	275157	295861	245239	238707	228330	248162	235291	237327	250318	226181	182096
adenosine-5-monophosphate	45	71	89	73	71	83	71	138	116	47	133	123	133	108	187	169	75	82	96	76	63	47	43	125	61	99	46	114	63	131	68	67	114	75	59	72	46	141	52	51
adenosine	49	41	37	35	46	70	77	32	25	75	83	51	40	58	51	39	36	56	60	19	49	24	73	102	56	188	40	38	37	66	45	30	45	27	30	83	37	36	36	26
6-deoxyglucose	91	462	39	226	186	644	2253	113	128	86	106	134	187	173	157	481	98	141	182	76	255	124	67	764	1194	2570	123	833	75	214	347	94	486	711	562	2073	227	413	238	199
5-methoxytryptamine	129	92	164	74	159	314	59	146	308	97	326	165	162	154	218	167	102	133	151	135	70	229	91	505	83	348	197	259	168	298	113	204	112	426	319	129	156	198	234	334
5-aminovaleric acid	475	553	623	304	338	222	332	146	634	236	300	1090	253	436	440	191	514	525	281	676	260	398	288	274	258	146	411	259	454	317	406	391	283	747	385	331	289	413	352	352
4-hydroxybutyric acid	100	115	103	231	112	183	105	128	96	73	107	82	126	146	125	206	33	169	73	61	53	67	41	212	176	223	90	151	64	136	110	71	163	217	134	140	122	140	107	49
3-hydroxybutyric acid	6738	19945	15732	13236	20766	20995	8878	2551	13739	16874	13134	12957	18793	23155	22451	14120	22446	15814	20375	9431	13339	8307	10208	17619	14399	24617	10423	1969	8204	14484	9793	13416	18028	21233	17179	28869	27948	25533	4981	6196
2-monopalmitin	11182	3349	14091	31215	3506	12078	2928	168525	17657	6399	2272	9689	3787	3081	3452	38135	3786	86204	2556	18711	12723	8034	6280	3118	1758	1511	2571	1243	8095	2754	758	6531	3953	6414	2521	4952	3933	3850	2865	30321
2-ketoisocaproic acid	131	165	126	171	227	130	139	53	81	1756	94	86	145	122	142	158	4413	2807	170	90	159	93	108	206	103	217	95	135	102	152	129	109	156	154	200	199	136	175	117	970
2-hydroxyglutaric acid	40	28	29	20	103	42	45	41	53	26	68	70	18	9	26	51	27	23	58	37	20	48	30	52	79	42	23	50	27	56	26	37	67	24	29	27	28	47	9	24
2-hydroxybutanoic acid	345	508	505	521	865	1042	1075	616	443	783	609	466	661	1057	855	1712	757	907	755	439	911	392	578	664	804	1977	565	1015	327	481	556	765	887	1094	779	805	831	1128	491	306
2-deoxytetronic acid NIST	136	78	151	116	153	162	128	121	191	164	189	167	142	75	182	216	176	109	150	85	122	107	110	195	158	203	142	155	84	240	144	147	218	209	180	162	154	102	109	97
2,5-dihydroxypyrazine NIST	386	580	356	277	61	198	539	44	113	278	590	116	237	734	532	759	251	74	177	75	254	374	280	150	307	620	377	265	196	718	411	307	906	984	671	477	577	612	364	436
1-monopalmitin	1805	534	1333	6046	583	2746	569	34880	1514	1497	702	857	1110	469	89	2941	741	18683	597	2946	2868	1722	1285	1625	359	366	568	747	1932	1140	277	1700	394	1668	589	1328	1108	550	1224	12726
1,5-anhydroglucitol	669	532	483	604	1400	379	1041	540	850	499	905	678	659	892	1009	1055	603	624	1055	361	647	658	482	771	636	1394	831	722	597	916	611	354	1224	1045	986	1125	866	563	576	620
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Retention Index	Quantified m/z	KEGG ID	PubChem ID
xylose	543267	103	C00181	135191
xylitol	567437	217	C00379	6912
xanthosine	926133	325	C01762	64959
xanthine	701688	353	C00385	1188
valine	313502	144	C00183	6287
uridine	861508	217	C00299	6029
uric acid	731038	441	C00366	1175
urea	323728	189	C00086	1176
uracil	385735	241	C00106	1174
UDP-glucuronic acid	587601	217	C00167	17473
UDP GlcNAc	627437	226	C00043	445675
tyrosine	652832	179	C00082	6057
tryptophan	780482	202	C00078	6305
trans-4-hydroxyproline	484934	140	C01157	5810
tocopherol alpha-	1066526	237	C00376	638015
thymine	420133	255	C00178	1135
threonine	409568	218	C00188	6288
threonic acid	497572	292	C01620	5460407
taurine	556690	326	C00245	1123
sulfuric acid	285430	227	C00059	1118
sucrose	915139	271	C00089	5988
succinate semialdehyde	297024	113	C00232	1112
stearic acid	787622	117	C01530	5281
squalene	976237	95	C00751	638072
spermidine	792924	144	C00315	1102
sorbitol	667922	217	C00794	5780
shikimic acid	608627	204	C00493	8742
serine	395020	218	C00065	5951
salicylaldehyde	406586	119	C06202	6998
ribose	553135	217	C00121	5779
ribonic acid	597646	292	C01685	5460677
ribitol	575497	217	C00474	827
pyrophosphate	327517	110	C00013	1023
putrescine	588872	174	C00138	1049
pseudo uridine	813899	217	C02067	15047
propane-1,3-diol NIST	214380	177	C02457	10442
proline	364716	142	C00148	145742
phosphoethanolamine	603912	299	C00346	1015
phosphate	345365	314	C00009	1004
phenylethylamine	510327	174	C05332	1001
phenylalanine	537804	218	C00079	6140
pentono-1,4-lactone	587644	102	C02674	161815
pentonic acid	596671	292		10264
pentadecanoic acid	674647	117	C16537	13849
pelargonic acid	399229	117	C01601	8158
p-cresol	280360	165	C01468	2879
parabanic acid NIST	464991	100	C00802	67126
pantothenic acid	690887	291	C12276	6613
palmitoleic acid	706508	117	C08362	445638
oxoproline	485935	156	C01879	7405
oxalic acid	260513	190	C00209	971
orotic acid	586317	254	C00295	967
ornithine	619548	142	C00077	6262
oleic acid	779120	339	C00712	445639
octadecylglycerol	928878	205
nonadecanoic acid	822782	117	C16535	12591
N-methylalanine	286855	130	C02721	5288725
nicotinic acid	366992	180	C00253	938
nicotinamide	469827	179	C00153	936
N-acetylglutamate	604748	216	C00624	70914
N-acetylgalactosamine	725570	202	C05021	440552
n-acetyl-d-hexosamine	746341	319	C03878	24139
N-acetylaspartic acid	548028	158	C01042	65065
myristic acid	634414	117	C06424	11005
myo-inositol	730022	305	C00137	892
monomyristin	838305	343		79050
methionine sulfoxide	605401	128	C02989	158980
methionine	483560	176	C00073	6137
methanolphosphate	289520	241		13130
mannose	645856	205	C00159	18950
malic acid	463180	233	C00711	525
lyxitol	573587	217	C00532	439255
lysine	663483	156	C00047	5962
lignoceric acid	978597	132	C08320	11197
leucine	346357	158	C00123	6106
lauric acid	547906	117	C02679	3893
lactic acid	219848	191	C01432	612
isothreonic acid	489385	292	C00639	5280363
isolinoleic acid NIST	794629	156		5312483
isoleucine	359251	158	C00407	6306
isoheptadecanoic acid NIST	737927	117		164860
inositol-4-monophosphate	846510	315	C03546	440043
inosine	897434	230	C00294	6021
hypoxanthine	619128	265	C00262	790
hydroxylamine	255241	146	C00192	787
hydroxycarbamate NIST	325948	278		16639161
hexuronic acid	667373	160		152867
hexose-6-phosphate	806282	387	C02965	208
hexonic acid	698302	217		604
hexitol	704741	217	C00392	453
hexadecylglycerol NIST	867593	205
heptadecanoic acid	751309	117		10465
guanosine	954962	324	C00387	6802
glycyl tyrosine	922071	174		92829
glycolic acid	227636	177	C00160	757
glycine	368707	248	C00037	750
glycerol-alpha-phosphate	590747	357	C03189	754
glycerol-3-galactoside	800205	204	C05401	16048618
glycerol	344466	205	C00116	753
glyceric acid	377495	189	C00258	439194
glutamine	600315	156	C00064	5961
glutamic acid	529100	246	C00025	33032
glucose-6-phosphate	818275	387	C00092	5958
glucose	650867	319	C00221	64689
gluconic acid	693148	333	C00800	6857417
fumaric acid	390016	245	C00122	444972
fucose	578299	160	C02095	439650
fructose-6-phosphate	804279	315	C05345	440641
fructose-1-phosphate	803180	387	C01094	439394
fructose	639442	307	C02336	439709
ethanolamine	343800	174	C00189	700
ethanol phosphate NIST	317291	211
erythrose	443306	205	C01796	439574
erythronic acid lactone	407495	247	C02341	5325915
doconexent NIST	902819	91
dihydroxyacetone	332120	89	C00184	670
dehydroascorbic acid	633423	173	C05422	440667
cytosin	486724	254	C00380	597
cytidine-5-monophosphate NIST	974825	169	C00055	6131
cytidine	937026	223	C00475	6175
cystine	804619	218	C01420	595
cysteine-glycine	715335	220	C01419	439498
cysteine	500158	220	C00097	5862
creatinine	502599	115	C00791	588
conduritol-beta-epoxide	675635	318		9989541
citrulline	621404	157	C00327	9750
citric acid	617342	273	C00158	311
cis-gondoic acid	847372	367	C16526	5282768
cholesterol	1076014	129	C00187	5997
cholestan-3-ol	1082070	215	C12978	66066
capric acid	451790	229	C01571	2969
butyrolactam NIST	277199	142		12025
bisphosphoglycerol NIST	764660	299		102018
beta-glycerolphosphate	574470	243	C02979	2526
beta-glutamic acid	525547	232	C05574	73064
beta-alanine	435564	248	C00099	239
benzoic acid	339067	179	C00180	243
behenic acid	920648	117	C08281	8215
aspartic acid	480387	232	C00049	5960
asparagine	553078	188	C00152	6267
ascorbic acid	672898	332	C00072	54670067
arachidonic acid	834339	91	C00219	444899
arachidic acid	856421	117	C06425	10467
aminomalonate	455754	218	C00872	100714
alpha-ketoglutarate	507392	198	C00026	51
allantoic acid	723539	259	C00499	203
alanine-alanine	522546	116	C00993	5484352
alanine	243971	116	C00041	5950
adenosine-5-monophosphate	1038688	169	C00020	6083
adenosine	918039	236	C00212	60961
6-deoxyglucose	573663	117	C08352	441480
5-methoxytryptamine	864466	174	C05659	1833
5-aminovaleric acid	536657	174	C00431	138
4-hydroxybutyric acid	325027	233	C00989	10413
3-hydroxybutyric acid	278829	191	C01089	92135
2-monopalmitin	890356	129		123409
2-ketoisocaproic acid	290473	89	C00233	70
2-hydroxyglutaric acid	506306	247	C02630	43
2-hydroxybutanoic acid	258161	131	C05984	440864
2-deoxytetronic acid NIST	390517	117		192742
2,5-dihydroxypyrazine NIST	397526	241		23368901
1-monopalmitin	901749	129	C01885	14900
1,5-anhydroglucitol	633969	217	C07326	64960
METABOLITES_END
#END