#METABOLOMICS WORKBENCH SIMR_Core_Facility_20221219_235207 DATATRACK_ID:3660 STUDY_ID:ST002416 ANALYSIS_ID:AN003937 PROJECT_ID:PR001555
VERSION             	1
CREATED_ON             	December 20, 2022, 11:30 am
#PROJECT
PR:PROJECT_TITLE                 	Proteomics and metabolomics of multiple sclerosis
PR:PROJECT_SUMMARY               	Multiple sclerosis (MS) is a chronic autoimmune disease that affects the
PR:PROJECT_SUMMARY               	myelination of the neurons present in the central nervous system (CNS). The
PR:PROJECT_SUMMARY               	exact etiology of MS development is unclear, but various environmental and
PR:PROJECT_SUMMARY               	genetic factors might play a role in initiating the disease. Current treatments
PR:PROJECT_SUMMARY               	for MS enhance the quality of life and reduce the symptoms. One of these
PR:PROJECT_SUMMARY               	treatments is dimethyl fumarate (DMF), commercially known as Tecfidera.
PR:PROJECT_SUMMARY               	Experimental autoimmune encephalomyelitis (EAE) is a mouse model that is used to
PR:PROJECT_SUMMARY               	study the pathophysiology of MS disease as well as the effects of possible
PR:PROJECT_SUMMARY               	therapeutic agents. In this study, we investigated the effects of SIMR1707 which
PR:PROJECT_SUMMARY               	is a novel compound designed at Sharjah Institute for Medical Research (SIMR). .
PR:PROJECT_SUMMARY               	Single and multiple doses of SIMR1707 demonstrated high safety in mice studies.
PR:PROJECT_SUMMARY               	Treatment of EAE mice with SIMR1707 was able to reduce the EAE clinical scores
PR:PROJECT_SUMMARY               	and maintain their body weight similar to the MS FDA-approved (DMF, Tecfidera),
PR:PROJECT_SUMMARY               	when they were used preventively, prophylactically, or therapeutically. The
PR:PROJECT_SUMMARY               	histological and immunohistochemistry evaluations showed reduced clinical
PR:PROJECT_SUMMARY               	features such as signs of inflammation, demyelination, and infiltration of
PR:PROJECT_SUMMARY               	CD3-positive T cells into the brains of the EAE mice, as compared to
PR:PROJECT_SUMMARY               	vehicle-treated, or untreated EAE mice. Moreover, multi-OMICS experiments
PR:PROJECT_SUMMARY               	including Transcriptomics, Proteomics and Metabolomics were performed to gain
PR:PROJECT_SUMMARY               	insights into the relevant mechanism of action of the SIMR1707 in EAE and thus
PR:PROJECT_SUMMARY               	its therapeutic efficacy to treat MS. Same tissue samples extracted from the
PR:PROJECT_SUMMARY               	cerebellum part of the brain of normal, EAE vehicle-treated, and therapeutic
PR:PROJECT_SUMMARY               	SIMR1707 treated mice, were subjected for the whole RNA-sequencing for
PR:PROJECT_SUMMARY               	transcriptomics, Nano MS for proteomics analysis and LC-MS metabolomics
PR:PROJECT_SUMMARY               	analysis. The multi-OMICs integrative analysis showed that the treatment with
PR:PROJECT_SUMMARY               	SIMR1707 downregulated key biomarkers functionally associated with top pathways
PR:PROJECT_SUMMARY               	including calcium signaling, PI3K/AKT, and mTOR signaling pathways, which may
PR:PROJECT_SUMMARY               	play important roles in EAE and MS pathophysiology. Additionally, the
PR:PROJECT_SUMMARY               	metabolomics-based enriched-for-action pathway analysis showed that the top
PR:PROJECT_SUMMARY               	significantly activated metabolites (FC > 2, p < 0.05) are cholic acid,
PR:PROJECT_SUMMARY               	propionic acid, sphinganine, and nutriacholic acid. Consisting with the
PR:PROJECT_SUMMARY               	functional enrichment pathway analysis, two potent markers, Snta1 and Fscn1,
PR:PROJECT_SUMMARY               	involved in the actin-binding and cytoskeleton are commonly shared between
PR:PROJECT_SUMMARY               	transcriptomics and proteomics and showed mRNA-protein expression correlation in
PR:PROJECT_SUMMARY               	SIMR1707 treated compared to vehicle EAE mice. Importantly, these two markers
PR:PROJECT_SUMMARY               	are involved in the MT2/AKT/GSK3 pathway and may potentially play role in MS and
PR:PROJECT_SUMMARY               	EAE disease
PR:INSTITUTE                     	Sharjah Institute for Medical Research
PR:LAST_NAME                     	Facility
PR:FIRST_NAME                    	Core
PR:ADDRESS                       	M32, SIMR, College of Pharmacy, Health Sciences, University of Sharjah
PR:EMAIL                         	tims-tof@sharjah.ac.ae
PR:PHONE                         	065057656
#STUDY
ST:STUDY_TITLE                   	Proteomics and metabolomics of multiple sclerosis (Part 2)
ST:STUDY_SUMMARY                 	Multiple sclerosis (MS) is a chronic autoimmune disease that affects the
ST:STUDY_SUMMARY                 	myelination of the neurons present in the central nervous system (CNS). The
ST:STUDY_SUMMARY                 	exact etiology of MS development is unclear, but various environmental and
ST:STUDY_SUMMARY                 	genetic factors might play a role in initiating the disease. Current treatments
ST:STUDY_SUMMARY                 	for MS enhance the quality of life and reduce the symptoms. One of these
ST:STUDY_SUMMARY                 	treatments is dimethyl fumarate (DMF), commercially known as Tecfidera.
ST:STUDY_SUMMARY                 	Experimental autoimmune encephalomyelitis (EAE) is a mouse model that is used to
ST:STUDY_SUMMARY                 	study the pathophysiology of MS disease as well as the effects of possible
ST:STUDY_SUMMARY                 	therapeutic agents. In this study, we investigated the effects of SIMR1707 which
ST:STUDY_SUMMARY                 	is a novel compound designed at Sharjah Institute for Medical Research (SIMR). .
ST:STUDY_SUMMARY                 	Single and multiple doses of SIMR1707 demonstrated high safety in mice studies.
ST:STUDY_SUMMARY                 	Treatment of EAE mice with SIMR1707 was able to reduce the EAE clinical scores
ST:STUDY_SUMMARY                 	and maintain their body weight similar to the MS FDA-approved (DMF, Tecfidera),
ST:STUDY_SUMMARY                 	when they were used preventively, prophylactically, or therapeutically. The
ST:STUDY_SUMMARY                 	histological and immunohistochemistry evaluations showed reduced clinical
ST:STUDY_SUMMARY                 	features such as signs of inflammation, demyelination, and infiltration of
ST:STUDY_SUMMARY                 	CD3-positive T cells into the brains of the EAE mice, as compared to
ST:STUDY_SUMMARY                 	vehicle-treated, or untreated EAE mice. Moreover, multi-OMICS experiments
ST:STUDY_SUMMARY                 	including Transcriptomics, Proteomics and Metabolomics were performed to gain
ST:STUDY_SUMMARY                 	insights into the relevant mechanism of action of the SIMR1707 in EAE and thus
ST:STUDY_SUMMARY                 	its therapeutic efficacy to treat MS. Same tissue samples extracted from the
ST:STUDY_SUMMARY                 	cerebellum part of the brain of normal, EAE vehicle-treated, and therapeutic
ST:STUDY_SUMMARY                 	SIMR1707 treated mice, were subjected for the whole RNA-sequencing for
ST:STUDY_SUMMARY                 	transcriptomics, Nano MS for proteomics analysis and LC-MS metabolomics
ST:STUDY_SUMMARY                 	analysis. The multi-OMICs integrative analysis showed that the treatment with
ST:STUDY_SUMMARY                 	SIMR1707 downregulated key biomarkers functionally associated with top pathways
ST:STUDY_SUMMARY                 	including calcium signaling, PI3K/AKT, and mTOR signaling pathways, which may
ST:STUDY_SUMMARY                 	play important roles in EAE and MS pathophysiology. Additionally, the
ST:STUDY_SUMMARY                 	metabolomics-based enriched-for-action pathway analysis showed that the top
ST:STUDY_SUMMARY                 	significantly activated metabolites (FC > 2, p < 0.05) are cholic acid,
ST:STUDY_SUMMARY                 	propionic acid, sphinganine, and nutriacholic acid. Consisting with the
ST:STUDY_SUMMARY                 	functional enrichment pathway analysis, two potent markers, Snta1 and Fscn1,
ST:STUDY_SUMMARY                 	involved in the actin-binding and cytoskeleton are commonly shared between
ST:STUDY_SUMMARY                 	transcriptomics and proteomics and showed mRNA-protein expression correlation in
ST:STUDY_SUMMARY                 	SIMR1707 treated compared to vehicle EAE mice. Importantly, these two markers
ST:STUDY_SUMMARY                 	are involved in the MT2/AKT/GSK3 pathway and may potentially play role in MS and
ST:STUDY_SUMMARY                 	EAE disease
ST:INSTITUTE                     	Sharjah Institute for Medical Research
ST:LAST_NAME                     	Facility
ST:FIRST_NAME                    	Core
ST:ADDRESS                       	M32, SIMR, College of Pharmacy, Health Sciences, University of Sharjah
ST:EMAIL                         	tims-tof@sharjah.ac.ae
ST:PHONE                         	065057656
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	N01-01_7_1_1401	Group:Normal	RAW_FILE_NAME=N01-01_7_1_1401.d
SUBJECT_SAMPLE_FACTORS           	-	N01-02_7_1_1402	Group:Normal	RAW_FILE_NAME=N01-02_7_1_1402.d
SUBJECT_SAMPLE_FACTORS           	-	N01-03_7_1_1403	Group:Normal	RAW_FILE_NAME=N01-03_7_1_1403.d
SUBJECT_SAMPLE_FACTORS           	-	N02-01_8_1_1404	Group:Normal	RAW_FILE_NAME=N02-01_8_1_1404.d
SUBJECT_SAMPLE_FACTORS           	-	N02-02_8_1_1405	Group:Normal	RAW_FILE_NAME=N02-02_8_1_1405.d
SUBJECT_SAMPLE_FACTORS           	-	N02-03_8_1_1406	Group:Normal	RAW_FILE_NAME=N02-03_8_1_1406.d
SUBJECT_SAMPLE_FACTORS           	-	N03-01_9_1_1407	Group:Normal	RAW_FILE_NAME=N03-01_9_1_1407.d
SUBJECT_SAMPLE_FACTORS           	-	N03-02_9_1_1408	Group:Normal	RAW_FILE_NAME=N03-02_9_1_1408.d
SUBJECT_SAMPLE_FACTORS           	-	N03-03_9_1_1409	Group:Normal	RAW_FILE_NAME=N03-03_9_1_1409.d
SUBJECT_SAMPLE_FACTORS           	-	Prev1707-01-01_20_1_1440	Group:Preventative1707	RAW_FILE_NAME=Prev1707-01-01_20_1_1440.d
SUBJECT_SAMPLE_FACTORS           	-	Prev1707-01-02_20_1_1441	Group:Preventative1707	RAW_FILE_NAME=Prev1707-01-02_20_1_1441.d
SUBJECT_SAMPLE_FACTORS           	-	Prev1707-01-03_20_1_1442	Group:Preventative1707	RAW_FILE_NAME=Prev1707-01-03_20_1_1442.d
SUBJECT_SAMPLE_FACTORS           	-	Prev1707-02-01_21_1_1443	Group:Preventative1707	RAW_FILE_NAME=Prev1707-02-01_21_1_1443.d
SUBJECT_SAMPLE_FACTORS           	-	Prev1707-02-02_21_1_1444	Group:Preventative1707	RAW_FILE_NAME=Prev1707-02-02_21_1_1444.d
SUBJECT_SAMPLE_FACTORS           	-	Prev1707-02-03_21_1_1445	Group:Preventative1707	RAW_FILE_NAME=Prev1707-02-03_21_1_1445.d
SUBJECT_SAMPLE_FACTORS           	-	Prev1707-03-01_22_1_1446	Group:Preventative1707	RAW_FILE_NAME=Prev1707-03-01_22_1_1446.d
SUBJECT_SAMPLE_FACTORS           	-	Prev1707-03-02_22_1_1447	Group:Preventative1707	RAW_FILE_NAME=Prev1707-03-02_22_1_1447.d
SUBJECT_SAMPLE_FACTORS           	-	Prev1707-03-03_22_1_1448	Group:Preventative1707	RAW_FILE_NAME=Prev1707-03-03_22_1_1448.d
SUBJECT_SAMPLE_FACTORS           	-	Proph1707-01-01_28_1_1464	Group:Prophylactic1707	RAW_FILE_NAME=Proph1707-01-01_28_1_1464.d
SUBJECT_SAMPLE_FACTORS           	-	Proph1707-01-02_28_1_1465	Group:Prophylactic1707	RAW_FILE_NAME=Proph1707-01-02_28_1_1465.d
SUBJECT_SAMPLE_FACTORS           	-	Proph1707-01-03_28_1_1466	Group:Prophylactic1707	RAW_FILE_NAME=Proph1707-01-03_28_1_1466.d
SUBJECT_SAMPLE_FACTORS           	-	Proph1707-02-01_29_1_1467	Group:Prophylactic1707	RAW_FILE_NAME=Proph1707-02-01_29_1_1467.d
SUBJECT_SAMPLE_FACTORS           	-	Proph1707-02-02_29_1_1468	Group:Prophylactic1707	RAW_FILE_NAME=Proph1707-02-02_29_1_1468.d
SUBJECT_SAMPLE_FACTORS           	-	Proph1707-02-03_29_1_1469	Group:Prophylactic1707	RAW_FILE_NAME=Proph1707-02-03_29_1_1469.d
SUBJECT_SAMPLE_FACTORS           	-	Ther-1707-01-01_34_1_1482	Group:Therapeutic1707	RAW_FILE_NAME=Ther-1707-01-01_34_1_1482.d
SUBJECT_SAMPLE_FACTORS           	-	Ther-1707-01-02_34_1_1483	Group:Therapeutic1707	RAW_FILE_NAME=Ther-1707-01-02_34_1_1483.d
SUBJECT_SAMPLE_FACTORS           	-	Ther-1707-01-03_34_1_1484	Group:Therapeutic1707	RAW_FILE_NAME=Ther-1707-01-03_34_1_1484.d
SUBJECT_SAMPLE_FACTORS           	-	Ther-1707-02-01_35_1_1485	Group:Therapeutic1707	RAW_FILE_NAME=Ther-1707-02-01_35_1_1485.d
SUBJECT_SAMPLE_FACTORS           	-	Ther-1707-02-02_35_1_1486	Group:Therapeutic1707	RAW_FILE_NAME=Ther-1707-02-02_35_1_1486.d
SUBJECT_SAMPLE_FACTORS           	-	Ther-1707-02-03_35_1_1487	Group:Therapeutic1707	RAW_FILE_NAME=Ther-1707-02-03_35_1_1487.d
SUBJECT_SAMPLE_FACTORS           	-	Veh01-01_13_1_1419	Group:Vehicle	RAW_FILE_NAME=Veh01-01_13_1_1419.d
SUBJECT_SAMPLE_FACTORS           	-	Veh01-02_13_1_1420	Group:Vehicle	RAW_FILE_NAME=Veh01-02_13_1_1420.d
SUBJECT_SAMPLE_FACTORS           	-	Veh01-03_13_1_1421	Group:Vehicle	RAW_FILE_NAME=Veh01-03_13_1_1421.d
SUBJECT_SAMPLE_FACTORS           	-	Veh02-01_14_1_1422	Group:Vehicle	RAW_FILE_NAME=Veh02-01_14_1_1422.d
SUBJECT_SAMPLE_FACTORS           	-	Veh02-02_14_1_1423	Group:Vehicle	RAW_FILE_NAME=Veh02-02_14_1_1423.d
SUBJECT_SAMPLE_FACTORS           	-	Veh02-03_14_1_1424	Group:Vehicle	RAW_FILE_NAME=Veh02-03_14_1_1424.d
#COLLECTION
CO:COLLECTION_SUMMARY            	The experiments on the mice were approved by the University of Sharjah animal
CO:COLLECTION_SUMMARY            	care and use committee (ACUC) (ACUC approval number: ACUC-16-003-EAE and
CO:COLLECTION_SUMMARY            	ACUC-21-09-06-01). The mice were housed at the University of Sharjah animal
CO:COLLECTION_SUMMARY            	facility, in plastic cages under a controlled environment of 24 ± 2 °C, 50% ±
CO:COLLECTION_SUMMARY            	5% humidity, 12 h/12 h light-dark cycle with unlimited food and water access.
CO:SAMPLE_TYPE                   	Brain
#TREATMENT
TR:TREATMENT_SUMMARY             	From Normal, EAE vehicle-treated, and therapeutic SIMR1707 treated mice, the
TR:TREATMENT_SUMMARY             	cerebellum part of the brain was cut, and immediately snap frozen using liquid
TR:TREATMENT_SUMMARY             	nitrogen. The samples then were weighed, made in powder form and homogenized
TR:TREATMENT_SUMMARY             	using pistol method under liquid nitrogen. The cerebellum sample was lysed using
TR:TREATMENT_SUMMARY             	400 uL RIBA lysis buffer and let to set for 5-10 minutes to allow lysis. 50 ul
TR:TREATMENT_SUMMARY             	of the homogenized sample was taken for RNA extraction using norgen biotek
TR:TREATMENT_SUMMARY             	RNA/DNA purification kit (cat#:47700) according to the manufacturer’s
TR:TREATMENT_SUMMARY             	instructions. The remaining 350 uL was processed for metabolites and proteins
TR:TREATMENT_SUMMARY             	extraction. First, it was centrifuged for 5 minutes at 4 C, 13000 rpm. The
TR:TREATMENT_SUMMARY             	supernatant was collected in a new 1.5 mL eppendorf tube. The supernatant was
TR:TREATMENT_SUMMARY             	centrifuged again for 1 minute at 4 C, at maximum speed (>13000 rpm), and the
TR:TREATMENT_SUMMARY             	supernatant was collected again in a new 1.5 mL tube and kept on ice as it was
TR:TREATMENT_SUMMARY             	used in the following steps, while the pellet was discarded.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	400 uL of methanol, and 300 uL of chloroform were added to the protein sample,
SP:SAMPLEPREP_SUMMARY            	and centrifuged for 5 minutes, at 4 C, 13000 rpm. Three phases appeared: the
SP:SAMPLEPREP_SUMMARY            	upper phase is the metabolites, the middle is the protein, and the lower phase
SP:SAMPLEPREP_SUMMARY            	is other metabolites. The metabolites' upper phase was kept in a new eppendorf
SP:SAMPLEPREP_SUMMARY            	tube and kept at -20 C. 300 uL methanol was added to the middle and the lower
SP:SAMPLEPREP_SUMMARY            	phases then they were mixed and centrifuged for 1 minute at 13000 rpm. The
SP:SAMPLEPREP_SUMMARY            	supernatant was added to the metabolite tube and then it was kept at - 80C for
SP:SAMPLEPREP_SUMMARY            	longer storage.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Bruker Elute
CH:COLUMN_NAME                   	Hamilton Intensity Solo 2 C18(100 x 2.1 mm, 1.8 um)
CH:SOLVENT_A                     	100% water; 0.1% formic acid
CH:SOLVENT_B                     	100% acetonitrile; 0.1% formic acid
CH:FLOW_GRADIENT                 	1%B to 99%B in 15 min
CH:FLOW_RATE                     	250 uL/min
CH:COLUMN_TEMPERATURE            	35
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Bruker timsTOF
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Metabolomics Data Processing. For metabolomic analysis, MetaboScape® 4.0
MS:MS_COMMENTS                   	program (Bruker Daltonics, Billerica, MA, USA) was employed for data processing,
MS:MS_COMMENTS                   	feature extrac-tion and metabolite identification. The T-ReX 2D/3D workflow was
MS:MS_COMMENTS                   	used to identify the molecular features with the following settings: The minimum
MS:MS_COMMENTS                   	peak length was set to 7 spectra and the minimum intensity threshold was 1000
MS:MS_COMMENTS                   	counts for peaks detection. The peak area was employed for quantification and
MS:MS_COMMENTS                   	the injected external calibrant in the in-terval of 0–0.3 min was used to
MS:MS_COMMENTS                   	recalibrate the mass spectra. The selected mass to charge ratio (m/z) and
MS:MS_COMMENTS                   	retention time for scanning were in the ranges of 20–1300 m/z and 0.3–30
MS:MS_COMMENTS                   	min, respectively. MS/MS spectra for features were averaged on import and
MS:MS_COMMENTS                   	features found at least in 12 of the 40 injections were taken into further
MS:MS_COMMENTS                   	consideration. Metabolites were identified by matching to the human metabolome
MS:MS_COMMENTS                   	database (HMDB) by combined MS/MS, precursor m/z values, and isotopic pattern
MS:MS_COMMENTS                   	scores. Where multiple features matched a given database entry, the annotation
MS:MS_COMMENTS                   	quality score (AQ score) was used to select only the best matching feature.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	AU
MS_METABOLITE_DATA_START
Samples	N01-01_7_1_1401	N01-02_7_1_1402	N01-03_7_1_1403	N02-01_8_1_1404	N02-02_8_1_1405	N02-03_8_1_1406	N03-01_9_1_1407	N03-02_9_1_1408	N03-03_9_1_1409	Prev1707-01-01_20_1_1440	Prev1707-01-02_20_1_1441	Prev1707-01-03_20_1_1442	Prev1707-02-01_21_1_1443	Prev1707-02-02_21_1_1444	Prev1707-02-03_21_1_1445	Prev1707-03-01_22_1_1446	Prev1707-03-02_22_1_1447	Prev1707-03-03_22_1_1448	Proph1707-01-01_28_1_1464	Proph1707-01-02_28_1_1465	Proph1707-01-03_28_1_1466	Proph1707-02-01_29_1_1467	Proph1707-02-02_29_1_1468	Proph1707-02-03_29_1_1469	Ther-1707-01-01_34_1_1482	Ther-1707-01-02_34_1_1483	Ther-1707-01-03_34_1_1484	Ther-1707-02-01_35_1_1485	Ther-1707-02-02_35_1_1486	Ther-1707-02-03_35_1_1487	Veh01-01_13_1_1419	Veh01-02_13_1_1420	Veh01-03_13_1_1421	Veh02-01_14_1_1422	Veh02-02_14_1_1423	Veh02-03_14_1_1424
Factors	Group:Normal	Group:Normal	Group:Normal	Group:Normal	Group:Normal	Group:Normal	Group:Normal	Group:Normal	Group:Normal	Group:Preventative1707	Group:Preventative1707	Group:Preventative1707	Group:Preventative1707	Group:Preventative1707	Group:Preventative1707	Group:Preventative1707	Group:Preventative1707	Group:Preventative1707	Group:Prophylactic1707	Group:Prophylactic1707	Group:Prophylactic1707	Group:Prophylactic1707	Group:Prophylactic1707	Group:Prophylactic1707	Group:Therapeutic1707	Group:Therapeutic1707	Group:Therapeutic1707	Group:Therapeutic1707	Group:Therapeutic1707	Group:Therapeutic1707	Group:Vehicle	Group:Vehicle	Group:Vehicle	Group:Vehicle	Group:Vehicle	Group:Vehicle
1,11-Undecanedicarboxylic acid	2560	2056	2386	2278	3634	3958	1874	1736	2708	3154	2532	3330	3256	3226	2430	0	0	0	230	0	0	2944	2646	2272	0	0	680	616	0	0	0	0	0	1212	1214	1118
1,3,5-Trimethoxybenzene	7780	9106	12902	13192	0	14580	0	0	17316	23886	0	0	0	0	21152	23442	0	0	0	21520	23852	0	25976	25182	21398	0	0	18832	17770	19612	25464	27102	25104	23192	25000	24384
1,3,7-Trimethyluric acid	10122	11130	10662	12924	14560	13906	13100	11808	11120	14488	14782	13964	15608	15122	14474	13442	14514	12056	9758	7900	6926	11928	12828	12176	11118	9638	9486	10316	11210	11500	16692	16876	14246	14596	15468	15406
1-Butanol	804	904	830	1024	766	0	864	0	0	3544	4550	4676	3138	4872	4654	4626	4144	4056	2920	3074	3062	2964	2798	3126	2514	2504	2164	0	2566	2384	2254	2200	0	0	2356	2538
1-Methyladenosine	160	0	322	0	244	156	2802	3824	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3332	2384	244	858	336	0
2,2-Dimethylsuccinic acid	7234	7736	7222	11046	10336	11450	11738	11302	11636	10884	10688	10982	11114	11186	9630	9844	12310	10722	9388	9662	10746	10892	9502	10362	8742	9874	9850	10850	10560	9422	11166	13754	11978	10956	8788	9066
2,4-Diaminobutyric acid	17938	16280	17034	22134	17212	17162	10194	8624	10206	7832	6966	7964	8528	7930	8514	6688	6062	6826	3718	3310	3886	5112	7758	5450	3492	4546	3888	4296	3636	3280	364	350	428	15584	16256	13674
2,5-Furandicarboxylic acid	1180	990	1142	1016	1032	186	0	0	0	2130	2270	2022	1478	2110	430	1042	1440	1852	4964	4696	5392	3776	3320	4038	5986	6718	8914	8100	0	0	640	764	796	496	212	170
2-Hydroxycaproic acid	62462	54876	61352	69440	68988	74448	75728	85484	75212	82224	78864	84728	78474	76164	72206	47076	83410	76482	78592	73684	72016	87346	80896	93638	74832	80960	74836	69164	72638	70602	72760	68806	73032	72456	73212	83986
2-Ketobutyric acid	41494	38222	52750	60874	58352	45968	61514	54582	67598	52582	58082	54134	59708	56838	59498	63974	60214	45040	59504	53284	64652	76216	65792	68730	50038	67006	45136	49328	52326	54278	56608	66972	62914	56572	56344	85260
2-Ketohexanoic acid	10546	9406	11016	14630	11786	13194	14508	13054	12480	12112	12068	12398	12938	11966	14694	12500	14068	13938	10912	12104	14424	15086	13264	12344	14248	11998	11582	13866	12560	16034	13818	12414	13252	13378	12288	12482
2-Phenylbutyric acid	68438	70576	71946	63666	67832	70274	65750	49724	60136	59764	62352	64814	64886	62110	68956	66440	66104	66300	67770	66930	65858	69738	65240	70482	69890	56106	58650	62372	55442	65260	446	1394	1514	59936	52868	64380
2-Pyrrolidinone	4598	6256	6772	7710	6916	6118	9164	8756	12288	6098	5732	6804	5438	5052	6944	5730	6876	5502	5258	6104	6664	8466	7864	7868	6546	5416	6380	7038	7680	8284	3524	3374	3242	8672	6818	7050
3,4,5-Trimethoxycinnamic acid	5858	5950	5848	1066	1052	722	5844	5086	4772	0	0	0	0	0	0	0	0	98	0	120	0	0	0	0	0	0	0	0	0	0	152	0	222	0	0	68
3,4-Dihydroxyphenylglycol	37664	37576	38928	37428	38178	31640	32366	36788	26078	42864	47778	47598	44134	41314	33992	41342	41424	49550	33652	34670	48660	47446	55356	40194	41906	32250	32004	34446	48400	36662	28166	28144	27406	30822	37730	41864
3-Aminoisobutanoic acid	58170	50458	53698	60538	55406	66572	55564	60246	58320	48754	74034	65802	77028	64222	74196	68608	78852	63120	61318	67912	63166	81806	67356	0	70936	61646	66886	76016	80074	75604	52670	47572	57186	42004	51522	51028
3-Hexenedioic acid	966	1032	472	480	656	366	340	252	310	1676	1636	1624	3146	2414	2970	2226	2568	2916	2618	1964	2148	3262	3664	2752	2984	104	2236	1794	1682	1884	1378	606	0	714	0	2518
3-Hydroxymethylglutaric acid	12430	15396	18486	26536	35136	30348	33246	36532	36268	130	0	0	256	0	222	0	0	0	0	0	0	0	0	0	260	0	0	0	0	0	188	0	198	0	210	0
3b-Hydroxy-5-cholenoic acid	42652	61664	61268	62254	58200	49578	57318	59286	0	60766	38842	0	0	47058	0	0	0	0	58258	0	0	0	0	0	0	78370	0	0	0	0	0	0	0	49990	50904	52076
4-Aminophenol	436	738	1016	1822	1928	2352	3930	666	2506	1088	956	1174	638	636	676	208	688	786	662	708	674	2254	1862	1632	644	698	700	0	398	0	918	664	776	1392	1406	1304
4-Ethylbenzoic acid	7736	7436	7042	11790	13534	0	8832	11058	13852	10188	9530	10848	10038	9322	10532	10984	8848	10540	8944	6728	6584	7724	9520	10572	7314	7110	7606	2058	1590	1418	8866	8006	7734	15210	14244	13600
4-Guanidinobutanoic acid	838	1046	672	0	266	0	202	0	0	11216	10702	11934	8532	8960	7522	7346	7854	10236	0	0	0	10972	9004	8944	86	0	0	0	0	0	0	1034	5592	0	1050	12538
5'-Methylthioadenosine	44184	46864	42056	70230	60152	54416	92512	100316	97944	128400	126474	128412	126164	121356	123886	118592	135408	124642	105036	104662	95674	114026	110898	130882	101622	91906	106280	70356	80120	82076	98796	107742	104848	98422	91762	108302
5-Hydroxy-L-tryptophan	0	258	0	310	0	0	0	338	524	8118	6744	7514	7906	8752	8826	5276	7234	5864	6842	7014	5040	8084	7786	7782	7340	6496	7038	6246	7170	6144	750	904	0	658	1946	0
6-Dimethylaminopurine	4720	5294	4128	7056	7688	7022	5980	5036	5532	5754	6896	6672	6542	7028	6236	5488	5766	6274	6018	6228	5936	6168	6022	5934	4824	5516	5492	5660	5826	6282	6748	7086	8024	5186	5496	4664
7,8-Dihydrobiopterin	4510	4368	4802	4564	5056	4376	5254	5774	5346	2896	3068	2710	3586	3142	3062	3734	4446	3580	2638	750	2518	2506	402	384	1600	1220	498	450	1324	1414	4424	4678	4290	4466	4024	4014
Acetic acid	86456	87172	85404	82828	86140	83550	84236	84434	89348	108702	119948	112766	113232	115678	112700	111980	116240	112942	118738	110604	105156	113100	111466	113600	104520	105704	104184	103138	99668	106100	89604	90346	92758	94274	95100	94434
Acetone	19008	18038	17982	17496	17096	17536	17246	16746	18584	23012	22610	22278	23260	21696	22310	23272	22848	22814	26306	25186	29324	31042	29368	29988	31800	31740	36524	37440	33946	36406	22076	24278	27022	25346	28178	25966
Adenine	47190	45802	46352	57010	53366	54134	66456	63482	59596	2576	1474	1744	0	0	1074	976	1388	1100	0	808	0	0	1706	2170	0	0	0	0	0	0	50922	58370	53020	65720	52738	63846
Adenosine monophosphate	515632	500984	527126	439974	482324	468518	419902	405506	420014	77462	84592	85836	173130	166126	163604	244496	260030	260600	157694	186104	172970	231078	214690	212170	198050	189514	191308	162506	146432	153934	331424	312196	339590	372678	300410	385454
ADP	68018	68580	69550	31112	25260	29804	41106	48880	44808	532	414	402	812	588	978	644	1046	1218	604	626	788	696	850	586	780	652	904	660	664	820	44316	37930	40824	40050	40650	40648
Alloxan	0	0	0	0	0	0	0	0	0	2740	3026	3612	2352	2152	644	1360	1900	2808	9828	8476	10130	5828	5176	5776	12404	13952	12404	11724	11746	11192	0	0	0	0	0	0
Alpha-N-phenylacetyl-L-glutamine	0	0	0	0	0	0	0	0	0	4674	5172	4782	3864	4074	4190	4562	4276	5760	958	1698	1654	2588	3646	3352	3074	3118	3824	2220	2734	2882	0	0	0	0	300	0
Anserine	7940	7790	8608	15242	13350	13816	9848	10316	8942	17748	17132	19086	16698	16960	18248	16110	16404	19946	13808	15512	14196	16592	17302	20364	12570	14458	15550	12592	10530	12646	13426	14004	13216	13010	12362	16246
Aspartame	3718	3714	3488	276	4266	3410	3966	5892	4362	7068	6096	8068	8232	9756	9532	5258	5194	4978	10104	7948	6532	6034	5150	6318	7470	7292	5852	6830	6086	6978	6140	6748	5464	5504	5624	5556
Azythromycin	3838	39882	0	11742	0	0	0	0	6294	2890	0	1932	8300	0	14628	0	0	0	0	1668	9518	6678	3108	0	5252	0	0	0	4600	0	4380	0	0	0	0	8822
Benzene	1166	1780	1904	6444	6288	5566	8034	9390	7026	22868	4226	6232	5836	7416	6380	4800	4258	5236	6088	7194	8466	7502	6674	6966	6572	5374	6878	6048	5392	5314	6798	7386	6942	8612	6294	7128
Benzocaine	46382	52668	61230	133130	107620	134518	170662	190392	181342	290332	232666	261434	295236	290344	308056	246038	202784	250486	325602	312278	309162	307456	304132	317504	182532	289010	280002	247384	274708	257342	108956	195420	184792	188974	180626	168476
Benzoic acid	0	0	0	0	0	0	0	0	0	8374	8436	8246	9620	10104	9010	6894	6928	5754	7934	7594	8894	7458	8054	8804	8464	2758	8352	6828	6574	6840	0	2720	2808	0	0	0
Biopterin	0	0	0	2572	2778	2652	3306	2520	2320	0	0	0	0	0	0	0	0	0	0	0	0	0	0	84	0	0	0	0	0	0	3666	3066	3816	3780	212	0
Cadaverine	0	482	182	286	226	166	588	264	326	5724	7886	8238	7396	10802	8514	5898	6874	10040	18246	17998	15934	14126	15274	12630	16908	14134	15228	15014	15848	17490	0	520	0	234	0	466
Caffeine	292490	314344	309552	409482	323142	395806	455546	417354	407450	475868	439202	485058	424526	461014	466226	487846	500952	492268	421002	372464	360100	478324	461474	458774	432846	223154	433252	404728	452170	409000	388680	359382	377740	457296	457322	458288
Carnosine	600	174	0	308	0	0	768	786	166	4812	6882	3640	6268	6728	7368	6518	7938	6788	10160	8628	9512	7954	7278	7936	7392	7904	6826	7438	7962	8098	632	808	680	886	0	0
Chlorpheniramine	12088	12158	10816	17146	19044	20432	19262	19892	19720	20134	19648	20090	19718	18052	15364	17828	19986	19930	16178	15006	15574	18708	20846	20106	15510	15812	16430	17810	18018	16694	19892	19802	20690	20938	0	12886
Cholic acid	8548	8602	7774	8246	7228	7408	9032	8364	8898	8874	8414	9316	8414	9110	8924	9936	9092	9290	9254	9496	8148	10038	8892	8790	8120	7918	8196	8758	9218	8622	0	0	0	8726	8842	9416
Cinnamaldehyde	3202	2762	2494	3446	4600	3544	3444	4538	4778	3474	2378	2920	2512	3026	3290	3330	2920	3092	2106	2598	1872	2754	2868	4146	2176	1910	2184	772	840	852	2640	2170	2160	4902	3752	3592
Cinnamic acid	3646	3962	3288	11468	6726	9106	12562	13752	15410	9352	9588	9598	11884	9464	11820	8654	6118	7924	10356	11138	12378	9484	8436	10404	172	10046	10066	8260	9216	9076	13968	13866	12104	12918	12874	12488
Cis,cis-Muconic acid	0	688	4290	3278	3764	3848	5132	6788	4616	0	706	728	0	0	0	598	702	0	386	214	422	510	174	390	384	462	0	306	206	444	6876	6130	7846	6302	7934	7652
Cis-Aconitic acid	2248	2990	566	3548	3644	2976	610	580	366	6086	6046	6620	0	4986	0	3428	4038	5242	14616	15474	16088	12188	12438	11912	18998	19918	15000	14140	14656	18428	1062	2060	1706	1196	760	1176
Citrulline	2818	2982	3270	3818	3240	3818	4868	4472	4510	5840	0	0	4216	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8756	8796	10352	8208	9584	8514
Cortexolone	27490	22456	23866	33002	37004	39484	151420	164224	170298	0	0	234	212	0	228	0	0	116	0	822	316	0	238	164	0	0	342	602	926	572	0	0	0	0	218	376
Cortisol	2242	1770	2814	0	0	236	0	222	0	0	294	0	0	0	0	31592	29698	33110	0	0	0	0	168	0	0	310	156	0	126	0	0	0	0	350	226	0
Creatine	281476	255778	249998	291312	259656	284816	258522	259196	261472	171416	180954	182120	162272	0	135704	159386	143990	150356	64730	103682	75702	91446	58772	91760	104980	98584	101460	54908	71304	55550	335376	359426	354992	301552	282500	282262
Creatinine	0	0	0	236	612	0	878	3156	430	63648	67014	60386	64300	60632	62500	61634	50100	48264	49048	79374	59098	56708	66174	53698	60170	56230	70878	59978	45544	56742	716	3504	3570	0	4228	0
Cyclic AMP	0	0	0	0	0	0	0	0	0	556	968	188	6748	7252	8658	288	142	352	0	0	0	0	0	156	0	0	186	0	152	174	302	248	0	0	34326	38198
Cytidine	90	0	0	0	342	0	224	326	0	26300	28982	27040	18064	16058	16692	17298	17250	21664	0	0	8098	17956	0	19102	2482	138	10840	2928	3012	192	0	3820	3440	0	362	5752
Cytidine monophosphate	11854	15702	18134	20426	18790	17986	23144	21974	21172	7568	7310	7808	10500	2766	8466	11592	10424	9454	3442	3530	4014	2138	1990	2458	2886	3136	3114	3670	3454	3118	26150	23034	22604	26958	27206	30354
Cytosine	1044	384	552	190	510	324	0	292	256	35786	35206	36470	19748	18872	21302	21048	21696	20464	9678	0	11248	20050	20638	22656	2808	10952	4184	7064	7552	9640	4812	5038	5928	0	0	4222
D-Alanine	146136	121850	136718	151358	145546	142340	80888	70716	66492	121902	58500	117330	49746	111316	108474	0	65982	41500	43602	42882	55724	44856	56542	47982	52552	48208	52734	42246	50468	43916	124294	143768	122396	154898	0	128302
Deoxyadenosine	0	220	846	18200	18908	18390	27172	17608	23556	1462	702	0	2118	0	2042	0	1298	0	0	1586	2072	4826	4902	4994	0	1554	0	1308	710	1218	4186	3896	3978	2374	2018	0
Deoxyinosine	11494	12616	11264	13842	15076	13638	12640	12404	11280	7924	7072	4716	7158	6064	4596	4224	5546	8018	5082	4974	5948	0	4898	4908	5244	6048	5084	5456	6254	5374	11492	10564	11312	9886	10502	10510
Diacetyl	12142	10444	10626	13112	14658	12492	14158	13958	13936	10422	11556	13438	12624	11830	13590	13694	12420	13534	10222	9242	12260	14538	13414	13292	12692	10506	11936	10264	14280	11714	9398	8556	9390	10698	11070	11648
DL-2-aminooctanoic acid	2710	2258	1430	756	576	576	500	340	256	109576	106012	96852	123690	108062	106002	39756	40056	44482	91144	81994	85258	98612	103988	102358	40210	0	152	0	0	0	2850	35030	38010	20338	20060	21860
DL-a-glycerophosphate	34688	38530	26212	11712	7096	6126	4122	3848	3622	780	794	828	0	400	666	518	356	754	0	250	0	428	388	300	432	174	456	754	726	526	320	402	570	722	808	692
Elaidic acid	11322	8964	0	7248	7182	8220	6002	9350	8672	4488	4666	5434	4894	4598	4340	5028	4114	5008	3918	4118	4196	3672	4436	4100	3826	4078	4674	3702	3608	3424	11162	13908	10758	5548	7266	5976
Epinephrine	3268	3752	3154	4714	4186	3432	3546	3590	3306	20924	18258	18264	21612	22488	19698	22520	27476	25220	19002	18358	16966	20412	18866	19262	21888	21738	23690	12978	14278	15228	21748	23948	27434	27722	30676	27926
Erythrose	6220	7792	6306	5770	6160	6998	20842	22570	24752	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	838	970	698	728	676	690
FAD	2672	2172	1544	4568	5154	4370	0	4886	5128	5142	4908	4266	4642	4184	4980	6722	6736	7278	3480	4596	4490	6696	5472	5806	5728	4828	5400	2662	4926	4750	4652	4244	5534	5214	5090	4680
Gluconolactone	3242	2816	3476	3122	2738	2564	1940	2228	2070	264	312	1724	668	978	850	1926	2106	1834	446	1526	1358	428	260	1396	3084	3972	3906	2956	3096	0	2054	1798	2796	1678	1978	1596
Glucosamine	8512	7836	8256	7808	6872	7474	9242	9120	10760	8860	8828	9258	7548	8418	7254	7664	9008	7530	5276	5518	5618	5342	5244	4672	5986	5674	4968	4838	4904	4974	11740	11708	13870	10540	11148	11372
Glucosamine 6-sulfate	154	0	0	0	0	0	0	0	0	0	0	0	506	0	372	0	0	3136	10694	10370	10776	0	0	63544	35774	30864	28042	47084	43214	33648	0	0	0	0	0	0
Glutathione	24900	29598	29644	17910	20972	21346	16946	15458	15768	15974	16766	6110	6048	5530	5024	10426	17696	12446	8216	9788	12886	6634	4664	5744	23374	31502	32480	23192	22574	23390	14202	16626	19468	12964	14432	13342
Glycerophosphocholine	6420	8332	6680	5084	4710	3846	4616	4078	5126	3930	3730	2320	3422	3424	3088	2548	3632	3212	5200	5078	6478	3034	3166	3630	4590	4762	4944	4692	5440	4820	2820	2924	2656	11534	11286	12564
Glycine	292	186	552	486	422	474	282	378	470	5570	4826	5084	0	0	0	2394	2092	2082	6114	6984	4654	0	614	708	19406	18964	14782	7180	8146	11332	780	0	550	702	718	368
Glycyl-L-leucine	1110	1352	2508	1996	2750	1786	5034	4280	4250	380	446	730	2974	0	3974	566	510	0	4068	654	606	268	288	2524	354	3500	690	3192	406	204	4676	5638	6164	3970	3890	4518
Guanidine	5176	4640	10428	3808	3974	3810	3166	3358	3232	624	432	576	532	746	2068	636	696	718	1932	1670	1876	1108	1098	1140	1408	1618	1464	1036	1950	896	5288	5262	4492	3384	3138	2524
Guanine	87720	80306	88622	98010	96878	100382	122184	126834	115816	0	195076	200952	149846	137634	137368	133974	137668	130452	140822	86788	89212	146874	139626	135924	153634	161994	147280	126740	147010	0	149878	157158	141458	130348	133816	114356
Homogentisic acid	6242	6032	7242	6872	6854	7054	6064	6158	7494	6286	5232	5726	5478	5740	6518	7042	8886	6284	5796	5834	6418	8582	7096	7454	8414	7960	8702	6938	6990	7640	6800	7728	7296	7200	8970	7818
Hypoxanthine	702464	675188	692250	790436	767458	750132	782688	820230	797990	770320	785698	756038	769802	755366	748002	775194	774020	791104	748982	506594	550766	810166	817396	813776	710526	722028	774814	788616	787176	113906	800116	825106	783508	747206	772876	790448
Indoleacrylic acid	54160	43506	51726	58788	62680	49344	159290	151970	157312	84788	77244	68830	94988	106892	103892	74760	78702	70244	70626	57740	71626	59120	52718	71034	57390	52566	54764	65250	50564	58236	52618	50094	46826	63846	68386	66186
Indoxyl sulfate	2144	1692	2034	2664	2198	2076	2376	2240	2396	166	0	214	100	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	810	3774	4450	4106	3528	3324	2408
Inosine	312748	277640	289158	371488	358416	317666	350100	394064	410606	354150	356066	353336	326968	253798	282222	315308	328310	300670	309584	291764	301374	392880	374046	399642	350448	363746	360174	335396	314422	330802	359672	371024	307132	347906	339064	334888
Inosinic acid	48420	41442	44906	26272	29034	29370	37394	36852	42640	0	0	0	0	0	0	2956	2022	1888	0	0	0	0	716	1428	0	0	0	0	288	0	38192	13860	33788	3758	22138	2232
Isobutyric acid	188342	143038	135602	145224	183340	203218	227336	188348	190958	215338	203918	184680	206796	238872	130572	198432	205180	231558	190774	176090	191086	206880	217008	270880	122356	188244	122926	128628	194932	123106	87686	148722	145930	227740	229536	223422
Isovalerylcarnitine	8552	7510	6282	4140	6062	5442	8286	8166	8580	0	0	0	0	0	0	200	0	0	0	284	0	0	110	94	0	0	0	0	0	0	8394	7006	7228	6342	7460	7680
Kynurenic acid	876	776	1146	4812	4060	4916	5944	7064	6456	1572	1022	2026	1550	1826	1972	2124	1888	1618	0	0	0	0	0	0	0	156	0	0	0	0	1116	924	968	1120	754	892
L-Acetylcarnitine	8946	3856	6764	3996	4698	3732	2836	4790	6954	36096	38440	38276	58530	48966	53324	47536	58962	56562	52192	44186	49172	69396	72034	66120	57216	55388	43904	39414	38138	39096	8370	12596	12788	9106	6232	9670
L-Arginine	560	962	2030	0	1934	2064	2334	2574	2742	11310	11780	13346	15574	15858	14400	10974	11138	10330	22410	21210	19756	12802	14412	12824	20124	18262	19938	15722	15980	14642	9196	10312	10074	10268	9284	9136
L-Aspartic acid	34508	29208	26266	27548	26254	23168	22932	22678	21720	1056	0	974	682	712	920	390	964	790	388	812	336	422	676	484	932	610	616	350	354	580	35612	37438	35018	23580	12512	17744
L-Carnitine	63798	57686	58718	60888	58246	50328	72824	71608	70138	37534	34644	37368	42962	47414	44620	38316	40272	43326	31004	33560	31636	35652	32092	37108	42236	37678	39616	19076	21646	22854	57004	61538	67292	71120	71688	66160
L-Dopa	0	0	350	0	790	0	762	296	914	740	1170	962	550	406	0	438	806	1122	1294	2098	1924	5204	4776	4898	1332	1846	1278	1338	1794	1408	0	0	0	0	236	562
L-Glutamic acid	264	646	176	332	552	252	446	638	0	4118	890	0	0	5176	0	3054	7334	0	516	910	598	846	0	596	0	0	674	760	632	0	294	0	588	114020	114948	120088
L-Glutamine	8034	6618	6784	0	3802	3326	7226	6438	6406	658	1652	1476	540	676	566	856	838	588	396	406	244	0	302	382	538	400	478	0	374	266	1908	2132	2124	1588	1594	1600
L-Histidine	326	418	378	0	0	272	390	0	614	40184	38410	38170	35976	32612	34970	34362	34560	38262	40354	39850	37402	40812	41554	38570	42590	41928	35136	34316	33124	33804	480	0	352	0	0	4790
L-Kynurenine	88930	98848	92610	133228	138910	139522	132790	140956	141032	98646	133582	142442	137364	147672	137090	135470	145544	138938	113988	120944	121040	139662	86442	136746	108350	108966	119844	108360	119576	118412	158212	145184	116874	154518	165370	167636
L-Methionine	5850	5794	5754	5060	4286	4722	7386	8146	6648	9032	8878	7774	10016	7982	9578	7462	8920	6686	12942	13146	10790	9416	8782	6594	9940	9266	6238	6936	8112	8106	6842	6604	6296	9404	8940	8642
L-Norleucine	21572	20576	22660	13896	13694	16214	23972	22944	20598	4822	3842	202	4726	4908	4112	0	3472	184	0	214	244	306	3084	154	142	220	84	156	0	0	15318	15058	14224	4590	4232	4068
L-Threonine	38872	40864	36226	263318	205094	226542	271934	236964	208876	738	524	230	326	0	0	608	858	0	188	0	116	0	0	0	0	0	0	324	0	0	0	246	216	0	204	198
L-Tryptophan	13588	13086	15464	14794	18048	13106	38616	39272	37746	21150	18682	17384	23990	27150	27360	15780	20618	17152	17010	12874	17216	13302	13646	15500	12036	11624	11274	15718	13464	14628	14284	15330	15112	19264	18492	19592
L-Valine	5014	4942	4470	9156	10558	8912	13052	13856	10902	3964	4724	3872	4234	4010	4622	3090	3698	3028	4492	4480	4488	5088	4676	4024	5020	4102	4250	5938	4114	4044	10228	8848	9686	9204	9854	7538
m-Coumaric acid	4820	4460	4432	0	0	768	0	3800	0	42016	40034	40330	46566	46832	50642	30198	37602	34680	38086	40854	43432	38178	39914	40614	44922	40898	34498	28698	33064	33256	4816	4792	5960	5392	6548	8148
Maltitol	117398	88268	118624	82770	99346	0	103768	110844	103976	226046	216206	225042	206234	198894	207666	200360	211474	218284	254880	251992	248264	228666	237834	246332	234840	234110	238934	253306	246022	244998	188332	198482	177062	201346	218868	221352
Mevalonic acid	23136	20244	13858	26984	29060	25246	25286	25418	21586	31602	30916	29048	28236	28730	26586	25680	28124	27216	27174	27810	29130	31476	33122	32962	29662	24464	26898	28778	28494	18782	26852	24700	28348	24038	24976	23732
N,N-Dimethylformamide	3000	3028	3270	2360	2530	2980	3248	3888	3718	4500	4272	5604	4744	4676	4816	4534	4052	4932	5774	7026	6560	3572	3734	3948	4104	4818	4282	3718	3160	5738	3592	4016	4028	4580	3940	4886
N-Acetyl-D-glucosamine	3140	2478	0	21234	20964	20344	29170	22696	23510	4928	4652	4666	5138	5870	5420	4314	4800	5200	4212	4466	4228	7644	8104	7338	3704	4022	0	0	3914	3562	11098	11546	12158	5820	5780	5900
N-Acetyl-L-alanine	174	0	184	180	514	422	0	756	380	2406	2534	2482	2344	3016	2638	2964	3438	2714	4126	3162	3992	4558	4704	4240	4740	4124	5450	6438	6288	5970	1348	0	1346	1374	0	0
N-Acetyl-L-aspartic acid	21312	32036	32546	29498	27460	25964	26968	22910	26042	0	710	734	376	240	460	630	406	0	0	322	194	648	714	282	752	514	1044	0	0	312	41556	38124	38520	28630	27234	24458
N-Acetylputrescine	268	158	0	416	0	0	468	0	372	7614	7772	7774	9998	9306	8958	7798	8634	6922	6810	7972	9108	6704	6368	7288	6650	6212	6840	6674	5678	6642	0	508	1750	158	0	0
N-Acetylserotonin	3548	3460	3754	3360	4270	4380	4840	4914	5496	4548	4384	4650	4170	5104	4364	4510	4782	4866	4472	4786	4108	4184	5884	5198	3816	3754	4750	4526	4604	4890	5188	3550	4974	5782	4764	4270
Naproxen	4182	4866	4858	7638	7490	8584	8846	6632	6110	7780	6576	7690	6908	7086	6222	6566	7788	6650	4872	5042	4700	6836	6944	6488	4902	4242	5538	0	5872	4880	6940	7624	6920	8698	9402	9264
Niacinamide	392414	433554	415778	440634	55032	465696	572416	543150	317032	456780	450712	474620	462974	466270	468054	472370	465652	476784	415594	415978	412846	459232	523734	487948	456526	452994	460020	381358	404118	401392	297728	537992	85368	480208	490386	458106
Normetanephrine	3268	3346	3734	4576	5330	4880	6668	8200	6708	9306	7692	8748	7828	10330	8284	8130	8776	8344	6178	6696	5892	7212	9238	8956	6934	9968	8254	6160	6696	6538	9022	8956	8952	8646	10400	10006
Nutriacholic acid	34220	24440	25338	43464	39044	36542	47924	46956	41532	26984	27554	25420	36148	35656	35120	36192	37106	31636	28252	26314	25142	22462	21964	23676	12542	15874	16698	31548	32546	32338	0	354	206	35968	35248	37568
o-Tyrosine	3618	5466	4812	0	356	0	5534	3630	4354	42448	45788	44020	49862	40472	50782	37344	44520	38070	48410	45658	52602	46848	47222	44650	46500	47718	43990	38496	39544	37332	4680	5368	6170	8188	9464	8896
Oxypurinol	46914	46720	41906	67118	68244	67368	70220	73016	67716	124986	116640	145482	137052	159926	47914	135006	102986	100388	123934	145542	136134	129604	95566	81470	121820	127358	116750	123110	114308	56550	116094	105106	119190	85804	105402	111046
Pantothenic acid	54248	66640	65760	88740	95102	92898	112320	115020	107052	132108	134320	132268	142956	152022	134106	130686	129122	130412	96746	105122	107440	126330	142742	138690	125916	125454	126288	100348	97534	108408	155466	141064	156372	143824	138434	141780
PC(16:0/16:0)	2360	1084	960	1466	1416	1298	2466	1958	4720	62154	59348	79854	51160	41622	42008	33006	35720	32928	34964	39794	46948	61304	74608	49772	144626	117852	99920	68436	32746	26298	101924	96790	94948	32860	28828	39578
Phenol	9004	11406	10728	11876	0	11852	9544	0	10860	10474	7344	8466	10126	9840	9996	9980	9626	12304	7214	10308	8280	10658	10058	8826	6796	8822	8840	8234	10062	8138	244	168	82	10874	11632	10016
Phenylacetaldehyde	210300	225774	264820	220990	226536	259426	243480	227654	226992	220360	190756	183998	219712	194970	252738	220956	271234	240420	179914	160152	178776	190722	202608	202562	51096	193964	185268	186514	209872	207716	0	0	0	263580	243276	277026
Phosphoric acid	0	0	0	206	332	200	0	0	390	22398	29560	29150	21228	23308	18116	15412	17046	22560	90528	85778	99050	86658	75344	93718	142144	133010	110804	134520	117282	115906	0	596	328	588	676	650
Propanal	23028	20432	20680	21498	21414	21766	20040	21380	18468	22326	20708	24160	20354	20236	24696	23268	21990	21592	24964	24110	24332	27130	25844	29862	32676	32488	30410	32744	34640	31014	25146	26630	27902	24678	27666	26286
Propionic acid	1162	2172	2186	2440	2724	3126	3094	3252	3134	5420	4250	4570	4974	3704	4620	4932	4338	4374	3980	4198	5250	4388	5106	4144	3450	3066	3148	3748	3314	3030	4094	3830	3628	3824	3960	4326
Propylene glycol	14428	13294	14752	21008	20206	23752	23238	23886	25646	19198	21060	0	0	22002	20884	18214	21886	19056	18364	19354	16574	21590	24438	20656	17136	19058	17310	17576	18546	15580	27858	24764	22924	23356	26966	24946
Pyridine	154966	141622	137562	148004	147298	175196	0	193916	218528	148138	149276	158136	142352	147406	153008	145758	142150	148524	128828	139884	121588	170348	149844	165456	161980	161824	158676	125656	124152	129586	127102	175584	158892	165056	175432	0
Pyridoxal 5'-phosphate	1220	1974	0	0	1608	0	460	1708	0	8380	7620	7604	6678	6576	6394	6794	6956	7412	10042	9622	11090	8024	8878	9134	13114	11970	11658	11466	11268	13040	0	0	390	400	0	6496
Pyrocatechol	18166	15352	15358	17876	14618	11624	12322	11716	12770	15258	14496	17516	13348	14230	14458	16618	15326	16314	18152	12170	12906	16370	17412	17966	16838	17644	15756	418	772	500	19402	18452	17570	22848	16384	18412
Pyroglutamic acid	12082	56288	142326	50228	153558	129198	166516	177916	165194	7412	7476	5988	6352	7226	6734	3776	6278	7332	5178	8062	6034	8206	8280	9434	9052	6724	6102	4612	5064	5064	208658	208042	193822	186614	197496	2816
Ribothymidine	0	7008	6998	6560	8296	7852	7872	8632	7922	0	0	0	0	264	0	252	0	382	320	440	198	612	306	0	278	426	398	204	370	0	9942	10336	9710	9468	0	0
S-Adenosylhomocysteine	10976	10212	9152	15746	13790	14202	14230	14440	18076	17546	17460	16132	13964	13452	11664	15512	16146	14584	13064	8466	14320	18550	21354	18584	17084	17574	17898	16986	17532	16508	18548	17408	16504	15200	16846	14480
Saccharopine	702	0	1078	1380	1058	2016	978	1076	852	376	220	430	302	266	420	0	278	0	0	336	380	0	0	462	446	0	452	0	422	0	7416	7472	10710	17632	15174	8772
Salbutamol	148832	122608	135300	16856	15682	12736	0	766	0	1494	1200	1224	1178	882	1044	1022	1450	1198	1000	900	1302	1394	1462	1540	1124	1126	482	1152	288	798	898	1386	1490	1320	1178	1572
Salicyluric acid	0	0	0	0	0	132	0	508	0	3606	3774	3566	2696	2138	3072	2682	2514	2390	2664	262	506	296	252	378	268	448	0	310	252	354	2042	2356	2278	2324	2182	2308
Scyllitol	20032	21874	20376	21954	23558	23062	23862	26710	25772	33612	34342	35414	33504	34364	32016	30710	34188	32334	35792	36580	38310	31856	34948	35800	29950	36058	38156	30922	29110	27146	30318	28224	30096	29384	25034	30300
Sebacic acid	10654	11004	0	10808	11384	10988	0	10724	0	8838	54038	10578	0	0	11624	0	10822	10146	10976	0	12074	0	11334	10672	11006	8510	9272	0	8596	0	0	0	0	9500	0	10410
Serotonin	23518	21126	24416	30910	31496	32738	38998	32694	32018	29160	31782	35224	27946	28276	27680	25766	30822	26952	25022	26550	27642	30992	32204	31864	31996	27192	27940	30236	30910	30500	26736	29422	28802	29426	29546	25344
Sorbitol	44552	38382	41558	52880	34858	41532	32030	26498	26060	11190	9884	10368	11400	10500	11024	16766	14734	9328	2324	446	310	1806	402	366	470	220	210	576	376	484	21662	22098	20802	19754	21876	20994
Spermine	354	264	348	5338	4300	5656	6450	6350	5974	2076	3258	2904	1930	2040	2142	2026	1568	1796	19224	5934	3798	4720	5476	9430	1400	1328	1096	1158	1156	1134	2908	1690	1560	4812	0	3074
Sphinganine	142	66	124	126	128	170	178	200	362	117256	116852	139212	145392	152448	157068	111752	121984	127010	274	186	0	342	688	330	192	122	0	156	0	0	226	160	0	776	738	914
Sphingosine	16390	15900	17668	20404	18694	18188	11202	10744	11290	4596	4970	6304	7830	7770	9156	7768	7738	7080	6668	7464	6728	10438	10514	9264	4470	4766	5244	7498	8416	8024	578	796	526	10816	9152	8526
Succinic acid	24726	23374	26304	31284	28010	24284	30150	29578	31254	30278	28162	27466	24588	23288	25476	29122	27236	27454	27914	29508	29410	29194	29634	31030	25448	29134	30340	29796	28354	28132	30340	31514	27706	31196	30918	28144
Succinylacetone	9694	8482	7694	6758	5516	9670	6370	5360	5644	5280	3780	4982	4090	4192	4758	6348	5564	4642	4296	4904	6016	4394	5480	4964	7474	8502	9812	256	166	398	14778	17206	17770	5744	5720	6556
Thymidine	5126	4478	4780	8304	7848	7694	5864	6220	5122	6218	5552	5584	9028	8426	9318	7474	7062	7588	9962	7730	7692	11542	10654	11718	6750	6408	5224	15628	15660	17092	2662	2842	2526	7332	7906	8360
Tiglylglycine	18802	20504	20566	60106	61858	57856	82834	85250	78232	11962	31246	31298	12362	16648	13986	18582	18366	18042	16562	19182	16266	65420	65546	62558	15432	2444	16134	8946	4414	5666	17160	18850	16986	29566	23958	24986
Traumatic acid	6908	6144	5992	3510	1732	2224	6044	5742	5062	0	1814	456	194	184	428	304	360	234	1068	458	1688	1066	492	206	312	1432	1116	1532	1458	1446	478	342	298	0	0	0
Trimethylamine	16098	17308	14882	20994	21102	19872	22090	20806	19580	43050	34380	43890	37756	40472	40018	36304	38544	37474	34270	34230	35946	35292	33824	35962	36034	39504	37396	34100	31272	33472	45588	43110	44690	44516	46050	47770
Trimethylamine N-oxide	213650	674744	711570	630264	591078	506952	0	126	292	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	112	0	0	0	0	162
Uracil	2730	2560	2070	1350	1912	1484	2976	3092	2962	7550	7144	7032	10008	9192	8356	6950	6944	6618	5884	5886	5498	4646	6766	4714	6776	5708	6670	6474	5472	5502	3512	2940	3974	6160	7000	7958
Urea	6152	5966	88290	6016	6064	5820	84954	6798	7186	5480	6230	114144	0	5832	114370	5576	111210	0	5230	0	0	5664	0	105808	103680	5852	5334	109340	104196	4232	7072	96432	95666	95396	6358	97062
Uric acid	50112	52568	50264	1340	1218	1404	1566	1832	1604	7968	7786	8012	6438	7482	6106	4922	5604	5946	5816	4936	6056	6538	6228	7190	6778	6392	5870	9090	7574	8864	2550	3150	3150	3170	2580	1632
Uridine	0	31112	30888	35398	31708	34666	42446	37020	39706	41228	41168	44632	36768	36074	33974	26972	33118	29812	25826	26574	25936	32886	35888	32518	34588	35680	7804	29768	9040	14330	47678	48634	46916	45934	42226	48966
Uridine 5'-monophosphate	9502	8150	7594	10572	10768	9166	9206	7550	9332	102	0	0	0	0	0	0	202	0	0	0	0	0	0	0	0	0	0	220	212	0	10264	10364	9646	7048	5450	8840
Urocanic acid	34630	31898	32810	29054	31196	34930	103510	111320	104042	0	212	242	0	280	0	392	522	398	0	242	356	548	328	504	388	152	184	182	402	616	156	2942	320	2634	3312	2838
Valeric acid	2066	2902	3100	2624	3186	3678	4538	5056	3424	3490	3110	3030	3898	3974	2758	3468	3964	3534	3160	3634	3314	3934	3648	3118	3138	3676	3004	3602	3478	2556	3894	4182	4000	3970	4462	3802
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	RT [min]	m/z meas.	M meas.	Ions
1,11-Undecanedicarboxylic acid	12.54	227.16423	244.16751	[M-H2O+H]+, [M+Na]+
1,3,5-Trimethoxybenzene	3.99	57.03367	168.07918	[M+H+H2]3+
1,3,7-Trimethyluric acid	7.39	211.08269	210.07541	[M+H]+
1-Butanol	8.05	75.08061	74.07334	[M+H]+
1-Methyladenosine	5.38	282.12001	281.11273	[M+H]+
2,2-Dimethylsuccinic acid	7.87	147.06528	146.058	[M+H]+
2,4-Diaminobutyric acid	14.89	119.08569	118.07842	[M+H]+
2,5-Furandicarboxylic acid	1.63	157.01736	156.01008	[M+H]+
2-Hydroxycaproic acid	8	133.08594	132.07867	[M+H]+
2-Ketobutyric acid	8.07	103.0392	102.03192	[M+H]+, [M+H]+
2-Ketohexanoic acid	7.87	131.07031	130.06303	[M+H]+
2-Phenylbutyric acid	15.43	165.09131	164.08404	[M+H]+
2-Pyrrolidinone	10.67	86.06023	85.05295	[M+H]+
3,4,5-Trimethoxycinnamic acid	10.56	239.08159	238.07432	[M+H]+
3,4-Dihydroxyphenylglycol	3.56	171.06277	170.05549	[M+H]+
3-Aminoisobutanoic acid	9.08	104.07078	103.06351	[M+H]+
3-Hexenedioic acid	2.56	145.04943	144.04216	[M+H]+
3-Hydroxymethylglutaric acid	1.46	163.05414	162.04687	[M+H]+
3b-Hydroxy-5-cholenoic acid	14.68	375.29048	374.28321	[M+H]+
4-Aminophenol	1.86	110.06021	109.05293	[M+H]+
4-Ethylbenzoic acid	11.81	151.07549	150.06821	[M+H]+
4-Guanidinobutanoic acid	2.54	146.09247	145.08519	[M+H]+, [M+H]+
5'-Methylthioadenosine	7.9	298.09718	297.0899	[M+H]+
5-Hydroxy-L-tryptophan	7.41	221.09233	220.08505	[M+H]+
6-Dimethylaminopurine	2.16	164.09182	163.08455	[M+H]+
7,8-Dihydrobiopterin	1.58	240.10792	239.10064	[M+H]+
Acetic acid	23.93	61.0284	60.02112	[M+H]+
Acetone	24.83	59.04935	58.04207	[M+H]+
Adenine	2.66	136.06166	135.05438	[M+H]+
Adenosine monophosphate	3.07	348.07087	347.0636	[M+H]+
ADP	1.98	428.03799	427.03072	[M+H]+
Alloxan	1.63	143.00176	141.99449	[M+H]+
Alpha-N-phenylacetyl-L-glutamine	2.26	265.11181	264.10453	[M+H]+
Anserine	3.42	263.11016	240.12103	[M+Na]+, [M+K]+
Aspartame	8.23	295.12928	294.122	[M+H]+
Azythromycin	16.72	749.50993	748.50266	[M+H]+
Benzene	7.58	79.05434	78.04707	[M+H]+
Benzocaine	7.61	166.08615	165.07887	[M+H]+
Benzoic acid	5.21	123.04427	122.03699	[M+H]+
Biopterin	2.71	238.09173	237.08445	[M+H]+
Cadaverine	1.62	103.12313	102.11585	[M+H]+
Caffeine	8.4	195.08765	194.08038	[M+H]+
Carnosine	1.67	227.11415	226.10687	[M+H]+
Chlorpheniramine	7.88	275.12983	274.12256	[M+H]+
Cholic acid	15.25	409.29686	408.28958	[M+H]+
Cinnamaldehyde	11.8	133.06501	132.05774	[M+H]+
Cinnamic acid	7.6	149.05967	148.0524	[M+H]+
Cis,cis-Muconic acid	2.26	143.03243	142.02516	[M+H]+
Cis-Aconitic acid	1.61	175.0277	174.02043	[M+H]+
Citrulline	1.58	176.10194	175.09467	[M+H]+
Cortexolone	16.56	347.21288	346.2054	[M+H]+, [M+H+H]2+
Cortisol	10.61	363.2177	362.21043	[M+H]+
Creatine	1.44	132.07662	131.06935	[M+H]+
Creatinine	1.71	114.06626	113.05898	[M+H]+, [M+H]+
Cyclic AMP	6.22	330.0602	329.05293	[M+H]+
Cytidine	3.19	244.09287	243.0856	[M+H]+
Cytidine monophosphate	1.69	324.05986	323.05258	[M+H]+
Cytosine	3.21	112.0505	111.04322	[M+H]+, [M+H]+
D-Alanine	1.35	90.05493	89.04766	[M+H]+
Deoxyadenosine	1.65	252.10812	251.10085	[M+H]+, [M+H]+
Deoxyinosine	1.56	253.0838	252.07652	[M+H]+
Diacetyl	9.05	87.04417	86.03689	[M+H]+
DL-2-aminooctanoic acid	2.29	160.13322	159.12594	[M+H]+, [M+H]+
DL-a-glycerophosphate	0.89	173.01227	172.005	[M+H]+
Elaidic acid	16.83	265.25314	282.25657	[M-H2O+H]+, [M+H]+
Epinephrine	1.24	184.09441	183.08713	[M+H]+
Erythrose	2.53	121.03958	120.0323	[M+H]+
FAD	7.75	786.16687	785.15959	[M+H]+
Gluconolactone	1.85	179.0487	178.04142	[M+H]+
Glucosamine	1.76	162.0762	179.07948	[M-H2O+H]+, [M+H]+
Glucosamine 6-sulfate	1.68	260.04468	259.0374	[M+H]+, [M+H]+
Glutathione	1.82	308.09141	307.08414	[M+H]+, [M+H]+
Glycerophosphocholine	1.09	258.1104	257.10313	[M+H]+
Glycine	3.46	76.0395	75.03222	[M+H]+, [M+H]+
Glycyl-L-leucine	7.65	189.12374	188.11647	[M+H]+
Guanidine	1.95	60.04733	59.04005	[M+H]+
Guanine	7.39	152.05664	151.04936	[M+H]+, [M+H]+
Homogentisic acid	1.09	191.04044	168.05123	[M+Na]+, [M+K]+
Hypoxanthine	7.39	137.04566	136.03839	[M+H]+
Indoleacrylic acid	8.09	188.0707	187.06343	[M+H]+
Indoxyl sulfate	1.79	214.01137	213.0041	[M+H]+
Inosine	7.39	269.08813	268.08086	[M+H]+
Inosinic acid	3.16	349.05568	348.0484	[M+H]+
Isobutyric acid	8.86	89.05968	88.0524	[M+H]+
Isovalerylcarnitine	8.28	246.1703	245.16303	[M+H]+
Kynurenic acid	7.51	190.04677	189.03949	[M+H]+
L-Acetylcarnitine	2.56	204.12305	203.11577	[M+H]+, [M+H]+, [M+H]+, [M+H]+, [M+H]+
L-Arginine	1.53	175.11906	174.11178	[M+H]+
L-Aspartic acid	1.96	134.04479	133.03757	[M+H]+, [M+H]+, [M-H2O+H]+
L-Carnitine	1.23	162.11255	161.10528	[M+H]+
L-Dopa	1.9	198.07391	197.06664	[M+H]+
L-Glutamic acid	3.2	148.0603	147.05302	[M+H]+
L-Glutamine	1.38	147.07587	146.0686	[M+H]+
L-Histidine	1.69	156.07686	155.06958	[M+H]+
L-Kynurenine	7.67	231.08398	208.09477	[M+Na]+, [M+H]+, [M+K]+
L-Methionine	2.29	150.05845	149.05117	[M+H]+
L-Norleucine	4.26	132.10195	131.09468	[M+H]+, [M+H]+
L-Threonine	8.96	120.05582	119.04854	[M+H]+
L-Tryptophan	8.08	205.09678	204.08951	[M+H]+
L-Valine	1.64	118.08636	117.07909	[M+H]+
m-Coumaric acid	5.22	165.05464	164.04736	[M+H]+, [M+H]+, [M+H]+, [M+H]+, [M+H-H2O]+, [M+H]+
Maltitol	1.26	367.12193	344.13281	[M+Na]+, [M+K]+, [M+H]+
Mevalonic acid	3.98	171.06282	148.07359	[M+Na]+, [M+H]+
N,N-Dimethylformamide	7.42	74.06026	73.05298	[M+H]+
N-Acetyl-D-glucosamine	1.74	222.0974	221.09012	[M+H]+, [M+H]+
N-Acetyl-L-alanine	21.6	132.06553	131.05826	[M+H]+, [M+H]+
N-Acetyl-L-aspartic acid	1.85	176.05549	175.04821	[M+H]+, [M+H]+, [M+H]+
N-Acetylputrescine	1.71	131.118	130.11072	[M+H]+, [M+H]+
N-Acetylserotonin	8.26	219.12259	218.11531	[M+H]+
Naproxen	7.67	231.10206	230.09478	[M+H]+
Niacinamide	3.31	123.05514	122.04787	[M+H]+, [M+H]+, [M+H]+
Normetanephrine	7.67	184.09696	183.08968	[M+H]+
Nutriacholic acid	13.7	391.28557	390.2783	[M+H]+
o-Tyrosine	5.22	182.08125	181.07398	[M+H]+
Oxypurinol	4.48	153.04064	152.03337	[M+H]+, [M+H]+, [M+H]+
Pantothenic acid	7.67	220.11816	219.11085	[M+H]+, [M-H2O+H]+
PC(16:0/16:0)	14.9	734.5725	733.56523	[M+H]+
Phenol	16.19	95.04926	94.04198	[M+H]+
Phenylacetaldehyde	16.16	121.06503	120.05775	[M+H]+
Phosphoric acid	1.6	98.97559	97.96831	[M+H]+
Propanal	8.56	59.04928	58.042	[M+H]+
Propionic acid	23.27	75.0442	74.03692	[M+H]+
Propylene glycol	7.65	77.05985	76.05257	[M+H]+
Pyridine	3.3	80.04962	79.04235	[M+H]+, [M+H]+
Pyridoxal 5'-phosphate	3.28	248.03192	247.02465	[M+H]+, [M+H]+
Pyrocatechol	8.93	111.04429	110.03701	[M+H]+
Pyroglutamic acid	2.39	130.04983	129.04255	[M+H]+, [M+H]+
Ribothymidine	2.41	259.09261	258.08534	[M+H]+
S-Adenosylhomocysteine	7.39	385.12995	384.12268	[M+H]+
Saccharopine	1.36	277.13724	276.12997	[M+H]+
Salbutamol	9.23	240.15001	239.14274	[M+H]+
Salicyluric acid	7.11	196.05836	195.05108	[M+H]+
Scyllitol	1	203.05272	180.06353	[M+Na]+, [M+K]+
Sebacic acid	15.45	102.06787	202.1212	[M+H+H]2+
Serotonin	7.81	177.11211	176.10483	[M+H]+
Sorbitol	1.56	183.08625	182.07897	[M+H]+
Spermine	7.06	203.22315	202.21587	[M+H]+, [M+H]+
Sphinganine	14.96	302.30601	301.29873	[M+H]+, [M+H]+, [M+H]+
Sphingosine	17.94	300.2904	299.28312	[M+H]+
Succinic acid	7.39	119.03525	118.02797	[M+H]+
Succinylacetone	10.2	159.0653	158.05803	[M+H]+
Thymidine	9.75	243.08802	242.08074	[M+H]+
Tiglylglycine	1.84	158.08129	157.07402	[M+H]+
Traumatic acid	13.12	229.14858	228.14131	[M+H]+
Trimethylamine	1.17	60.08099	59.07372	[M+H]+
Trimethylamine N-oxide	10.17	76.07576	75.06848	[M+H]+
Uracil	2.39	113.03453	112.02726	[M+H]+
Urea	22.14	61.03434	60.02706	[M+H]+
Uric acid	3.19	169.03567	168.0284	[M+H]+
Uridine	5.31	245.07691	244.06963	[M+H]+
Uridine 5'-monophosphate	2	325.04365	324.03638	[M+H]+
Urocanic acid	2.57	139.05026	138.04298	[M+H]+, [M+H]+
Valeric acid	7.65	103.0754	102.06813	[M+H]+
METABOLITES_END
#END