#METABOLOMICS WORKBENCH SIMR_Core_Facility_20220831_002939 DATATRACK_ID:3440 STUDY_ID:ST002273 ANALYSIS_ID:AN003715 PROJECT_ID:PR001454
VERSION             	1
CREATED_ON             	September 1, 2022, 12:04 am
#PROJECT
PR:PROJECT_TITLE                 	Multi-Omics analysis revealed a significant alteration of critical metabolic
PR:PROJECT_TITLE                 	pathways due to sorafenib-resistance in Hep3B cell lines
PR:PROJECT_TYPE                  	MS-comparative metabolomic analysis
PR:PROJECT_SUMMARY               	Hepatocellular carcinoma (HCC) is the second prominent cause of
PR:PROJECT_SUMMARY               	cancer-associated death worldwide. Usually, HCC is diagnosed in advanced stages,
PR:PROJECT_SUMMARY               	where sorafenib, a multiple target ty-rosine kinase inhibitor, is used as the
PR:PROJECT_SUMMARY               	first line of treatment. Unfortunately, resistance to sorafenib is usually
PR:PROJECT_SUMMARY               	encountered within six months of the treatment. Therefore, there is a critical
PR:PROJECT_SUMMARY               	need to identify the underlying reasons for drug resistance. In the present
PR:PROJECT_SUMMARY               	study, we investigated the proteomic and metabolomics alterations accompanying
PR:PROJECT_SUMMARY               	to sorafenib resistance in hepatocellular carcinoma Hep3B cells by employing
PR:PROJECT_SUMMARY               	ultra-high-performance liquid chromatography quadrupole time of flight mass
PR:PROJECT_SUMMARY               	spectrometry (UHPLC-QTOF-MS). The Bruker Human Metabolome Database (HMDB)
PR:PROJECT_SUMMARY               	library was used to identify the differentially abundant metabolites through
PR:PROJECT_SUMMARY               	MetaboScape 4.0 software (Bruker). For protein annotation and identification,
PR:PROJECT_SUMMARY               	the Uniprot proteome for Homo sapiens (Human) da-tabase was utilised through
PR:PROJECT_SUMMARY               	MaxQuant. The results revealed that 27 metabolites and 18 proteins were
PR:PROJECT_SUMMARY               	significantly dysregulated due to sorafenib resistance in Hep3B cells compared
PR:PROJECT_SUMMARY               	to the parental phenotype. D-alanine, L-proline, o-tyrosine, succinic acid and
PR:PROJECT_SUMMARY               	phosphatidylcholine (PC, 16:0/16:0) were among the significantly altered
PR:PROJECT_SUMMARY               	metabolites. Ubiquitin carboxyl-terminal hydrolase isozyme L1, mitochondrial
PR:PROJECT_SUMMARY               	superoxide dismutase, UDP-glucose-6-dehydrogenase, sorbitol dehydrogenase and
PR:PROJECT_SUMMARY               	calpain small subunit 1 were among the significantly altered proteins. The
PR:PROJECT_SUMMARY               	findings revealed that resistant Hep3B cells demonstrated significant
PR:PROJECT_SUMMARY               	alterations in amino acid and nucleotide met-abolic pathways, energy production
PR:PROJECT_SUMMARY               	pathways and other pathways related to cancer aggressive-ness, migration,
PR:PROJECT_SUMMARY               	proliferation, and drug-resistance. Joint pathway enrichment analysis unveiled
PR:PROJECT_SUMMARY               	unique pathways, including the antifolate resistance pathway and other important
PR:PROJECT_SUMMARY               	pathways that maintain cancer cells' survival, growth, and proliferation.
PR:PROJECT_SUMMARY               	Collectively, the results identified po-tential biomarkers for
PR:PROJECT_SUMMARY               	sorafenib-resistant HCC and gave insights into their role in chemotherapeutic
PR:PROJECT_SUMMARY               	drug resistance, cancer initiation, progression, and aggressiveness, which may
PR:PROJECT_SUMMARY               	contribute to better prognosis and chemotherapeutic outcomes.
PR:INSTITUTE                     	Sharjah Institute for Medical Research
PR:DEPARTMENT                    	Medicinal Chemistry
PR:LAST_NAME                     	Soares
PR:FIRST_NAME                    	Nelson
PR:ADDRESS                       	University of Sharjah, Sharjah, UAE
PR:EMAIL                         	nsoares@sharjah.ac.ae
PR:PHONE                         	+971 65 05 7763
#STUDY
ST:STUDY_TITLE                   	Multi-Omics analysis revealed a significant alteration of critical metabolic
ST:STUDY_TITLE                   	pathways due to sorafenib-resistance in Hep3B cell lines
ST:STUDY_TYPE                    	MS- comparative metabolomic analysis
ST:STUDY_SUMMARY                 	Hepatocellular carcinoma (HCC) is the second prominent cause of
ST:STUDY_SUMMARY                 	cancer-associated death worldwide. Usually, HCC is diagnosed in advanced stages,
ST:STUDY_SUMMARY                 	where sorafenib, a multiple target ty-rosine kinase inhibitor, is used as the
ST:STUDY_SUMMARY                 	first line of treatment. Unfortunately, resistance to sorafenib is usually
ST:STUDY_SUMMARY                 	encountered within six months of the treatment. Therefore, there is a critical
ST:STUDY_SUMMARY                 	need to identify the underlying reasons for drug resistance. In the present
ST:STUDY_SUMMARY                 	study, we investigated the proteomic and metabolomics alterations accompanying
ST:STUDY_SUMMARY                 	to sorafenib resistance in hepatocellular carcinoma Hep3B cells by employing
ST:STUDY_SUMMARY                 	ultra-high-performance liquid chromatography quadrupole time of flight mass
ST:STUDY_SUMMARY                 	spectrometry (UHPLC-QTOF-MS). The Bruker Human Metabolome Database (HMDB)
ST:STUDY_SUMMARY                 	library was used to identify the differentially abundant metabolites through
ST:STUDY_SUMMARY                 	MetaboScape 4.0 software (Bruker). For protein annotation and identification,
ST:STUDY_SUMMARY                 	the Uniprot proteome for Homo sapiens (Human) da-tabase was utilised through
ST:STUDY_SUMMARY                 	MaxQuant. The results revealed that 27 metabolites and 18 proteins were
ST:STUDY_SUMMARY                 	significantly dysregulated due to sorafenib resistance in Hep3B cells compared
ST:STUDY_SUMMARY                 	to the parental phenotype. D-alanine, L-proline, o-tyrosine, succinic acid and
ST:STUDY_SUMMARY                 	phosphatidylcholine (PC, 16:0/16:0) were among the significantly altered
ST:STUDY_SUMMARY                 	metabolites. Ubiquitin carboxyl-terminal hydrolase isozyme L1, mitochondrial
ST:STUDY_SUMMARY                 	superoxide dismutase, UDP-glucose-6-dehydrogenase, sorbitol dehydrogenase and
ST:STUDY_SUMMARY                 	calpain small subunit 1 were among the significantly altered proteins. The
ST:STUDY_SUMMARY                 	findings revealed that resistant Hep3B cells demonstrated significant
ST:STUDY_SUMMARY                 	alterations in amino acid and nucleotide met-abolic pathways, energy production
ST:STUDY_SUMMARY                 	pathways and other pathways related to cancer aggressive-ness, migration,
ST:STUDY_SUMMARY                 	proliferation, and drug-resistance. Joint pathway enrichment analysis unveiled
ST:STUDY_SUMMARY                 	unique pathways, including the antifolate resistance pathway and other important
ST:STUDY_SUMMARY                 	pathways that maintain cancer cells' survival, growth, and proliferation.
ST:STUDY_SUMMARY                 	Collectively, the results identified po-tential biomarkers for
ST:STUDY_SUMMARY                 	sorafenib-resistant HCC and gave insights into their role in chemotherapeutic
ST:STUDY_SUMMARY                 	drug resistance, cancer initiation, progression, and aggressiveness, which may
ST:STUDY_SUMMARY                 	contribute to better prognosis and chemotherapeutic outcomes.
ST:INSTITUTE                     	Sharjah Institute for Medical Research
ST:LAST_NAME                     	Soares
ST:FIRST_NAME                    	Nelson
ST:ADDRESS                       	University of Sharjah, Sharjah, UAE
ST:EMAIL                         	nsoares@sharjah.ac.ae
ST:PHONE                         	+971 65 05 7763
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:GENDER                        	Not applicable
SU:CELL_BIOSOURCE_OR_SUPPLIER    	Sigma-Aldrich (St. Louis, MO)
SU:CELL_STRAIN_DETAILS           	Hep3B
#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           	-	A01-01_57_1_1697	Phenotype:Parental	RAW_FILE_NAME=A01-01_57_1_1697.d
SUBJECT_SAMPLE_FACTORS           	-	A01-02_57_1_1698	Phenotype:Parental	RAW_FILE_NAME=A01-02_57_1_1698.d
SUBJECT_SAMPLE_FACTORS           	-	A02-01_58_1_1699	Phenotype:Parental	RAW_FILE_NAME=A02-01_58_1_1699.d
SUBJECT_SAMPLE_FACTORS           	-	A02-02_58_1_1700	Phenotype:Parental	RAW_FILE_NAME=A02-02_58_1_1700.d
SUBJECT_SAMPLE_FACTORS           	-	A03-01_59_1_1701	Phenotype:Parental	RAW_FILE_NAME=A03-01_59_1_1701.d
SUBJECT_SAMPLE_FACTORS           	-	A03-02_59_1_1702	Phenotype:Parental	RAW_FILE_NAME=A03-02_59_1_1702.d
SUBJECT_SAMPLE_FACTORS           	-	B01-01_60_1_1703	Phenotype:Resistant	RAW_FILE_NAME=B01-01_60_1_1703.d
SUBJECT_SAMPLE_FACTORS           	-	B01-02_60_1_1704	Phenotype:Resistant	RAW_FILE_NAME=B01-02_60_1_1704.d
SUBJECT_SAMPLE_FACTORS           	-	B02-01_61_1_1705	Phenotype:Resistant	RAW_FILE_NAME=B02-01_61_1_1705.d
SUBJECT_SAMPLE_FACTORS           	-	B02-02_61_1_1706	Phenotype:Resistant	RAW_FILE_NAME=B02-02_61_1_1706.d
SUBJECT_SAMPLE_FACTORS           	-	B03-01_62_1_1707	Phenotype:Resistant	RAW_FILE_NAME=B03-01_62_1_1707.d
SUBJECT_SAMPLE_FACTORS           	-	B03-02_62_1_1708	Phenotype:Resistant	RAW_FILE_NAME=B03-02_62_1_1708.d
#COLLECTION
CO:COLLECTION_SUMMARY            	Cell lines and culture conditions: The Hep3B cell line used in this study was
CO:COLLECTION_SUMMARY            	purchased from Sigma-Aldrich (St. Louis, MO). Sorafenib-resistant Hep3B cells
CO:COLLECTION_SUMMARY            	were developed from Hep3B cell lines One million Hep3B cells were seeded in T75
CO:COLLECTION_SUMMARY            	flasks and cultured in Dulbecco's Modified Eagle Medium (DMEM) as monolayers.
CO:COLLECTION_SUMMARY            	The medium was sup-plemented with 10% fetal bovine serum (FBS) (Sigma Aldrich,
CO:COLLECTION_SUMMARY            	St. Louis, #F2442-500ML) and 1% penicillin/streptomycin (Sigma Aldrich, St.
CO:COLLECTION_SUMMARY            	Louis, #P4333). Cultures were then incubated in 5% CO2 humidified atmosphere at
CO:COLLECTION_SUMMARY            	37°C for 3-4 days until 70-80% confluency was reached. Aseptic techniques were
CO:COLLECTION_SUMMARY            	applied to avoid poten-tial contamination, and the confluency and contamination
CO:COLLECTION_SUMMARY            	were checked routinely.
CO:SAMPLE_TYPE                   	Cultured cells
#TREATMENT
TR:TREATMENT_SUMMARY             	Generation of resistant Hep3B cell line: Resistant Hep3B cells were developed in
TR:TREATMENT_SUMMARY             	clinically relevant models. In T-75 flasks, Hep3B cells were seeded overnight
TR:TREATMENT_SUMMARY             	and incubated at 37°C. The cells were then treated with sorafenib at the 10 %
TR:TREATMENT_SUMMARY             	inhibitory concentration (IC10) (0.4µM) of sorafenib (Biovision, Milpitas, CA,
TR:TREATMENT_SUMMARY             	USA #BAY 43-9006) to mimic the clinically consumed low dose of chemotherapeutic
TR:TREATMENT_SUMMARY             	drugs by a cancer patient who is then exposed to escalating doses over time. To
TR:TREATMENT_SUMMARY             	develop resistance, the survived cells were transplanted to a new flask and then
TR:TREATMENT_SUMMARY             	treated with sorafenib at escalating concentrations over six months. Then,
TR:TREATMENT_SUMMARY             	sorafenib at concentration IC10 (0.4µM) was persistently retained in the
TR:TREATMENT_SUMMARY             	culture media to ensure and maintain resistance. MTT cell viability assay was
TR:TREATMENT_SUMMARY             	performed each month to validate the resistance behavior of the cells.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Metabolite extraction: For metabolomics, three biological replicates were used.
SP:SAMPLEPREP_SUMMARY            	An equal number of cells were utilized for each sample. The cells were
SP:SAMPLEPREP_SUMMARY            	centrifuged separately at 15000 rpm for 10 min to separate the cells and
SP:SAMPLEPREP_SUMMARY            	cell-free supernatants. The supernatants were dis-carded, and to each cell
SP:SAMPLEPREP_SUMMARY            	pellet (~3x 106), 1 mL of 0.1% formic acid in methanol was added, followed by
SP:SAMPLEPREP_SUMMARY            	vertexing for 2 min x 4, interrupted by 15 min incubation on ice. This is
SP:SAMPLEPREP_SUMMARY            	followed by sonication using a COPLEY probe-sonicator (QSONICA SONI-CATOR, USA)
SP:SAMPLEPREP_SUMMARY            	for 30 seconds with 30% amplifier in an ice bath. Subsequently, the cel-lular
SP:SAMPLEPREP_SUMMARY            	debris of each sample was collected by centrifugation at 15000 rpm for 10 min at
SP:SAMPLEPREP_SUMMARY            	4°C. The supernatants were separated and dried at 37 ± 1 °C using EZ-2 Plus
SP:SAMPLEPREP_SUMMARY            	(Gene-Vac-Ipswich, UK). Finally, 200 µL of 0.1% formic acid in water was used
SP:SAMPLEPREP_SUMMARY            	to resuspend the dried samples, which were then vortexed for 2 min, filtered by
SP:SAMPLEPREP_SUMMARY            	a 0.45µm hydro-philic Nylon Syringe Filter and transferred to 200 μL
SP:SAMPLEPREP_SUMMARY            	(micro-inserts) in LC vials. The quality control (QC) sample was prepared by
SP:SAMPLEPREP_SUMMARY            	pooling the same volume (10 μL) of each sample, and all samples were placed in
SP:SAMPLEPREP_SUMMARY            	the autosampler at a temperature set at 4℃ and analyzed with UHPLC-QTOF-MS.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	The Elute UHPLC and Q-TOF Mass Spectrometer (Bruker, Bremen, Germany) were
CH:CHROMATOGRAPHY_SUMMARY        	utilized for metabolite and peptide detection. The Elute HPG 1300 pumps, Elute
CH:CHROMATOGRAPHY_SUMMARY        	Au-tosampler (Bruker, Bremen, Germany), and Hamilton® Intensity Solo 2 C18
CH:CHROMATOGRAPHY_SUMMARY        	column (100 mm x 2.1 mm, 1.8 m beads) were employed using reversed-phase
CH:CHROMATOGRAPHY_SUMMARY        	chromatog-raphy. Solvents used for separation were 0.1 % FA in LC grade water
CH:CHROMATOGRAPHY_SUMMARY        	(solvent A) and 0.1 % FA in ACN (solvent B). Each metabolite and protein extract
CH:CHROMATOGRAPHY_SUMMARY        	were analyzed in duplicate. For metabolomics analysis, the column was kept at
CH:CHROMATOGRAPHY_SUMMARY        	35°C, and each sample was injected twice with an in-jection volume of 10 µL.
CH:CHROMATOGRAPHY_SUMMARY        	Sample elution was performed in 30 min gradient starting with 1% ACN for 2 min
CH:CHROMATOGRAPHY_SUMMARY        	and then ramped to 99% ACN within 15 min. After that, 99% ACN was kept for 3
CH:CHROMATOGRAPHY_SUMMARY        	min, and then the re-equilibration to 1% ACN was done for 10 min. The flow rate
CH:CHROMATOGRAPHY_SUMMARY        	was 0.25 mL/min for 20 min and then 0.35 mL/min for 8.3 min and then the flow
CH:CHROMATOGRAPHY_SUMMARY        	rate set at 0.25 mL/min for 1.7 min.
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	UHPLC-QTOF-MS
CH:COLUMN_NAME                   	Hamilton® Intensity Solo 2 C18 column (100 mm x 2.1 mm, 1.8 m beads)
CH:FLOW_GRADIENT                 	Sample elution was performed in 30 min gradient starting with 1% ACN for 2 min
CH:FLOW_GRADIENT                 	and then ramped to 99% ACN within 15 min. After that, 99% ACN was kept for 3
CH:FLOW_GRADIENT                 	min, and then the re-equilibration to 1% ACN was done for 10 min
CH:FLOW_RATE                     	was 0.25 mL/min for 20 min and then 0.35 mL/min for 8.3 min and then the flow
CH:FLOW_RATE                     	rate set at 0.25 mL/min for 1.7 min.
CH:COLUMN_TEMPERATURE            	35°C
CH:SOLVENT_A                     	0.1 % FA in LC grade water
CH:SOLVENT_B                     	0.1 % FA in ACN
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Bruker timsTOF
MS:INSTRUMENT_TYPE               	Trapped Ion Mobility Q-TOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	For MS2 acquisition in metabolomics analysis, the collision energy was
MS:MS_COMMENTS                   	fluctuated between 100-250% of 20 eV and end plate offset of 500V. The
MS:MS_COMMENTS                   	acquisition was in two sections: auto MS scan for the calibrant sodium formate
MS:MS_COMMENTS                   	in 0-0.3 min, and auto MS/MS for fragmentation, in 0.3 to 30 min. Positive mode
MS:MS_COMMENTS                   	at 12 Hz was performed in both acquisition sections . The scan range was 20 to
MS:MS_COMMENTS                   	1300 m/z, the precursor ion’s width of ±0.5, the precursors number of 3 , the
MS:MS_COMMENTS                   	cycle time of 0.5 s econds, and the threshold of 400 counts. After three
MS:MS_COMMENTS                   	spectra, active exclusion was performed and released after 0.2 min. A timsTOF
MS:MS_COMMENTS                   	(Bruker, Bremen, Germany) with an Apollo II electrospray ionization (ESI) source
MS:MS_COMMENTS                   	was utilized for the MS analysis with the following parameters: the nebulizer
MS:MS_COMMENTS                   	pressure was 2.2 bar, the drying gas flow rate was 10 L/min, the drying
MS:MS_COMMENTS                   	tempera-ture was 220°C, and the capillary voltage was 4500 V. In the first 0.3
MS:MS_COMMENTS                   	min of each LC-MS/MS run, the external cali-brant, sodium formate, was injected.
MS:MS_COMMENTS                   	Mass calibration was done prior to analysis ac-cording to the manufacturer’s
MS:MS_COMMENTS                   	recommendations using external mass calibration (10 mM sodium formate calibrant
MS:MS_COMMENTS                   	solution). The performance of the column and the mass spectrometer was tested
MS:MS_COMMENTS                   	using a test mixture of (TRX-2101/RT-28-calibrants for Bruker T-ReX LC-QTOF
MS:MS_COMMENTS                   	solution from Nova Medical Testing Inc.) to check the performance of
MS:MS_COMMENTS                   	reversed-phase liquid chromatography (RPLC) separation and perform multipoint
MS:MS_COMMENTS                   	re-tention time calibration, and (TRX-3112-R/MS Certified Human serum for Bruker
MS:MS_COMMENTS                   	T-ReX LC-QTOF solution from Nova Medical Testing Inc.) to check the performance
MS:MS_COMMENTS                   	of sample preparation protocols as well as LC-MS instruments. This product is
MS:MS_COMMENTS                   	prepared from pooled human blood.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	AU
MS_METABOLITE_DATA_START
Samples	A01-01_57_1_1697	A01-02_57_1_1698	A02-01_58_1_1699	A02-02_58_1_1700	A03-01_59_1_1701	A03-02_59_1_1702	B01-01_60_1_1703	B01-02_60_1_1704	B02-01_61_1_1705	B02-02_61_1_1706	B03-01_62_1_1707	B03-02_62_1_1708
Factors	Phenotype:Parental	Phenotype:Parental	Phenotype:Parental	Phenotype:Parental	Phenotype:Parental	Phenotype:Parental	Phenotype:Resistant	Phenotype:Resistant	Phenotype:Resistant	Phenotype:Resistant	Phenotype:Resistant	Phenotype:Resistant
1,3-Dimethyluric acid	0	0	0	0	0	0	0	0	0	0	0	2608
16-Dehydroprogesterone	0	0	0	0	0	0	0	0	0	0	0	2206
1-Butanol	2894	2446	2866	2940	2652	3048	2590	2702	3106	2736	3464	2814
2,5-Furandicarboxylic acid	10834	10248	12926	12726	2498	6584	11124	14434	5848	6772	7344	7540
2-Hydroxycaproic acid	0	0	0	0	252	0	10738	416	332	410	232	340
2-Hydroxyphenethylamine	12078	11312	1198	1138	16428	16664	12970	14282	14300	14390	12840	11826
2-Phenylaminoadenosine	2038	1436	214	116	1768	0	1232	0	2360	1922	2150	0
2-Pyrrolidinone	3270	3174	588	548	6868	5450	6020	6356	6974	6634	4294	4506
3,5-Dimethoxyphenol	2602	2304	3576	2638	1708	1766	4536	4320	7976	9002	2662	2518
3-Hexenedioic acid	898	1328	196	0	0	2058	1216	1158	1640	14466	1412	1440
3-Hydroxymethylglutaric acid	824	650	84	0	2170	2588	1840	1746	2048	1942	1930	2186
3-Methoxyphenylacetic acid	2436	2394	330	0	2926	2940	2696	2742	2796	2540	1418	1650
3-Methylindole	6474	6028	6970	6950	5102	0	11640	9912	7402	7640	10008	10230
5-Dodecenoic acid	2174	1472	614	542	716	0	884	1864	1558	1548	2024	2530
5-Hydroxytryptophol	0	0	0	0	0	0	0	0	0	0	0	21628
5-Methoxytryptophol	0	2472	0	0	0	1760	0	0	2102	0	2308	0
5'-Methylthioadenosine	10256	11000	1440	1356	46478	54226	46052	45034	38536	35716	37662	36296
5-Phenylvaleric acid	494	654	304	178	1294	1198	594	686	1896	2338	1420	1218
6-Dimethylaminopurine	3526	3696	3358	2776	2382	2066	1710	1820	1852	1628	2302	1796
6-Methyladenine	704	694	118	168	3694	3574	348	646	532	458	444	460
7-Methylguanine	1112	952	180	0	4286	3930	540	662	606	614	350	514
9-Methyluric acid	606	0	0	0	812	602	278	518	0	168	1584	2220
Acetic acid	93020	95650	107848	102994	92602	93762	98312	89524	95250	97688	104804	103558
Acetone	28272	28630	27832	27812	24890	24542	25170	26132	24562	21410	23974	21684
Adenine	544	434	248	0	1830	1488	10902	11786	10134	10236	7464	7674
Adenosine monophosphate	3460	4054	1562	1372	24660	23040	153564	164148	0	116644	91734	98698
ADP	1798	1330	246	470	6930	4790	36516	33202	35536	33870	32626	33480
All-trans-retinoic acid	0	0	0	0	0	0	0	2140	0	0	0	0
Alpha-Aspartyl-lysine	3500	2198	1194	1466	3056	0	4818	3766	3890	3284	3810	0
Aniline	4242	4426	4930	3340	2218	1926	5762	5916	3434	3396	3650	3374
Asymmetric dimethylarginine	1136	1110	288	270	3972	4168	2188	2730	2652	2432	2604	2770
Atenolol	1928	0	0	436	5168	4570	3608	3338	4446	3860	5544	4840
Benzenebutanoic acid	1088	962	484	0	2204	1308	1782	1454	1696	1640	1738	2316
Benzoic acid	2192	1548	1164	1028	2016	1836	2506	1762	1812	2386	1860	2086
Butanone	11612	12528	10174	11230	9672	8796	10150	12684	9460	10190	9298	8612
Cinnamic acid	2218	2188	464	426	7940	8758	6358	8346	8904	8896	5836	9136
Cis-Aconitic acid	1588	1652	2030	2170	1266	1130	1470	1068	1164	0	1602	1074
Citicoline	7410	7320	992	1040	31716	33280	17092	20238	16710	14622	17966	19940
Creatine	6460	6390	2162	1276	21484	23242	42680	44476	39526	29656	34572	40990
Cyclic AMP	0	150	0	0	190	350	2096	1562	1870	2064	0	1958
Cytidine	7310	6296	0	932	27784	27976	5878	6168	7432	7734	5542	5314
Cytidine monophosphate	2358	1672	554	598	4942	4874	3614	2698	2024	2538	2912	2950
Cytosine	0	772	166	270	0	1556	4712	4768	4936	4358	3864	3334
D-Alanine	1080	1652	0	0	5970	7554	11728	12286	10612	9542	10372	11002
Dehydroascorbic acid	2166	2428	2310	2810	898	0	2400	3906	1062	1410	1118	1734
Deoxyguanosine	57724	46608	8700	8450	165596	186896	280516	248996	405000	391064	349852	330724
Dextromethorphan	11302	11688	11180	10036	6222	0	29224	25440	17480	15686	16760	1008
D-Glucurono-6,3-lactone	1684	1660	1272	0	2092	1716	1412	1288	1448	0	1322	2020
Diethanolamine	2462	2098	400	452	2566	3098	2954	2094	2738	2816	2506	2296
DL-2-aminooctanoic acid	294	728	0	0	1284	2006	864	1210	1006	852	840	892
Elaidic acid	44464	9986	0	2784	3996	0	11068	21756	0	20780	20166	0
Flavin mononucleotide	0	846	108	0	2104	2230	1688	2184	2442	2672	1092	1396
Flavone	0	0	0	0	0	2242	0	218	2968	0	0	182
Glutathione	1424	1400	5520	4262	7252	7366	9642	9084	15288	15368	60522	66224
Glycerophosphocholine	4318	3274	0	0	10994	11716	39020	45970	36604	32766	33664	43258
Guaifenesin	212	310	0	288	476	608	1248	782	2020	1124	0	466
Guanidine	2374	2500	2900	2432	1924	0	1946	2032	1956	1540	1722	1846
Guanine	37894	35240	7956	7572	125002	136276	63332	69066	98044	87048	76036	70514
Guanosine	19990	18146	3034	4216	79760	83632	34422	32672	56336	49404	36864	34250
Guanosine monophosphate	280	514	524	294	2372	2174	15876	15150	9640	10458	7108	9368
Homocitrulline	0	0	0	0	0	0	0	0	0	0	2242	0
Hyodeoxycholic acid	2096	174	188	198	542	0	148	0	0	1742	1916	0
Hypoxanthine	172984	160744	34288	36068	456984	490904	239136	231364	291678	263256	231724	204240
Ibuprofen	2096	0	584	986	992	0	0	0	2020	2170	1878	0
Indole	1244	1762	1352	1554	1340	1278	2582	2878	1864	1898	2394	2616
Indoleacrylic acid	15402	18728	2620	3282	76272	77338	72812	73538	68512	54578	70842	44224
Inosine	44116	37398	9354	9874	151530	166416	57560	49442	77540	69214	49484	43472
Isobutyric acid	10566	9776	12274	10100	11862	12128	12580	15878	13458	12028	11646	12110
Isoferulic acid	2350	2058	3228	1866	1162	1308	5042	4380	8848	8158	1814	1520
Isovalerylcarnitine	0	0	0	974	0	2082	0	172	0	2912	0	0
L-Acetylcarnitine	3272	2738	468	322	21008	18178	15094	13330	13414	14296	12606	14456
L-Arginine	4516	4346	1192	1108	13446	12006	226	322	310	72	394	344
L-Aspartic acid	8068	8432	1364	1446	23510	23670	19118	18154	17232	18300	16502	15984
L-Carnitine	2882	2696	656	866	8008	8918	4990	4898	4968	4344	4446	3984
L-Dopa	1990	1876	2058	1958	1378	1470	942	1248	846	1180	1054	1030
L-Glutamic acid	3986	3572	1360	1384	7786	8424	5316	6328	5894	4676	7546	5870
Linoleic acid	2146	384	0	236	0	0	492	440	0	842	0	0
L-Malic acid	1760	1854	560	584	6304	6880	3570	3808	5474	4530	3938	3170
L-Norleucine	3992	4148	894	0	15514	16502	11386	12198	11792	11778	10556	11590
L-Phenylalanine	30690	26904	6576	5648	95314	86310	82998	96906	88588	93732	72714	80956
L-Proline	3184	3150	850	874	7798	7786	9186	9962	10224	8902	8098	9704
L-Tryptophan	4508	4180	1340	866	15472	15374	20744	19716	17730	14276	16732	10542
m-Coumaric acid	0	0	0	0	0	23086	26122	0	0	0	0	0
Medroxyprogesterone	4692	4572	376	516	7400	6400	0	0	0	4922	7262	6966
Melatonin	1610	2318	0	0	1734	2138	2380	2542	2844	2508	1702	1614
Metoprolol	11128	11586	1168	1022	14856	16584	16510	14536	19052	19746	16904	13544
N-Acetylglutamic acid	1810	2088	494	0	8414	7344	5784	5086	5182	4868	3926	4278
N-Acetyl-L-aspartic acid	12346	13564	2152	2462	33364	33722	27392	25984	22628	22282	18272	16872
N-Acetyl-L-phenylalanine	642	526	478	288	4296	4248	918	958	1810	1366	4504	4104
N-Acetylneuraminic acid	0	0	202	0	0	0	0	1978	0	0	0	3696
N-Acetylputrescine	3944	4532	1154	1030	5752	4966	5076	6594	5208	4986	3734	3560
Niacinamide	27998	23194	3284	3488	86272	93986	97482	106950	119042	96064	95524	92296
Nicotinamide ribotide	2220	2500	122	324	8538	8082	2066	1978	1794	1526	1702	1548
N-Methyl-a-aminoisobutyric acid	2284	2588	0	0	5596	6356	4352	5520	4984	5574	4388	4604
N-Methyl-D-aspartic acid	2754	2020	350	494	4968	5644	3900	3776	3654	3642	4334	4382
Norepinephrine	778	1032	0	0	3688	3898	2670	2524	3444	3076	2462	2900
Normetanephrine	1078	984	0	498	5234	6118	3916	3474	5050	3428	3416	3272
Nutriacholic acid	0	0	0	0	0	0	0	0	1984	0	3368	0
o-Tyrosine	7374	6926	1212	1096	28972	26728	26418	24780	27134	26006	21854	25488
Oxypurinol	23474	21456	3978	2968	65078	67962	27924	29814	29460	30650	25344	23168
Pantothenic acid	20010	18008	2854	3346	84970	81762	64414	66506	70090	63242	50694	42494
PC(16:0/16:0)	162	0	0	254	0	0	2238	1984	3016	2314	2898	0
PC(18:1(9Z)/18:1(9Z))	0	0	7904	10498	13534	0	40094	159974	0	86818	0	0
Perillic acid	866	1210	810	808	990	856	1390	1432	2718	2824	1072	1356
Phenylacetaldehyde	2258	2350	2662	2790	3636	3834	3516	3644	4536	5072	3096	4086
Phenylpropanolamine	1084	1136	386	366	590	696	3184	3100	3768	3030	1622	932
Phosphoric acid	4006	3594	1854	1848	7542	7622	6454	6958	8066	6470	5758	7526
Picolinic acid	674	708	178	188	1272	1552	1920	2300	2810	2298	2174	1808
Pregnenolone	0	0	0	0	0	1258	0	0	3838	0	2718	0
Propanal	55040	55120	56612	57180	33928	36302	45354	45712	38240	38292	34020	32178
Protocatechuic acid	8116	8498	712	588	6686	7054	6532	6878	7456	6306	7430	8362
Pyridine	4472	4084	668	806	19382	20804	23514	26354	24970	24846	20584	0
Pyridoxal 5'-phosphate	1828	2046	1710	2068	1804	2164	0	0	1750	1748	1862	1662
Pyroglutamic acid	44040	49456	7674	8194	186908	182428	171826	177558	179348	195082	181230	166108
Quinaldic acid	1280	1400	254	238	6784	7546	6680	6334	7234	6536	5768	5500
Salbutamol	2850	2490	452	572	3616	3132	3162	3256	0	3802	2652	2774
Sphinganine	658	626	640	816	2988	0	434	578	448	630	456	622
Sphingosine	1208	1218	2300	2014	10452	0	1152	1322	2358	1864	1096	0
Succinic acid	304	390	0	0	980	1030	1870	2448	3546	3396	4756	4804
Tetracosanoic acid	6966	0	0	0	0	5348	0	0	19850	0	0	0
Threonic acid	0	0	0	0	45728	140548	194540	0	47662	0	19464	0
Tolnaftate	1200	1336	1386	1688	1628	1688	2712	1812	2790	2068	1936	1858
Trans-Aconitic acid	1690	1756	2132	1704	0	1920	0	1514	0	1700	1416	0
Traumatic acid	482	0	968	0	1644	0	0	1544	0	2342	1584	0
Trimethylamine	10862	12998	2454	2286	33158	30906	26642	30224	29456	26948	28504	25630
Tryptamine	0	0	0	0	0	29086	0	0	0	0	0	0
Umbelliferone	1222	2040	1292	718	1998	1770	1084	1674	1682	1748	1408	2096
Uracil	6188	6306	1004	1266	22266	22842	9752	10956	12818	11806	9738	11302
Ureidosuccinic acid	0	0	0	0	0	0	34032	0	0	0	0	10598
Uridine	7072	6022	0	0	30584	31254	10442	10454	14460	14686	10692	11986
Uridine 5'-monophosphate	528	412	154	0	2276	2158	19192	18618	16942	15510	13220	14224
Uridine diphosphate-N-acetylglucosamine	4026	3736	1224	1618	11918	11334	12768	12652	11430	10636	14114	14682
Urocanic acid	1844	3078	416	244	688	332	6368	5996	10382	9622	1046	960
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	RT [min]	m/z meas.	M meas.	Ions	MS/MS	Molecular Formula	AQ
1,3-Dimethyluric acid	11,77	197,07091	196,06364	[M+H]+	TRUE	C7H8N4O3	1100
16-Dehydroprogesterone	15,31	313,21995	312,21267	[M+H]+	TRUE	C21H28O2	1100
1-Butanol	22,64	75,08273	74,07545	[M+H]+	TRUE	C4H10O	1120
2,5-Furandicarboxylic acid	0,84	157,01761	156,01033	[M+H]+	TRUE	C6H4O5	1100
2-Hydroxycaproic acid	10,41	133,08571	132,07844	[M+H]+	TRUE	C6H12O3	2100
2-Hydroxyphenethylamine	7,27	138,09106	137,08378	[M+H]+	TRUE	C8H11NO	2120
2-Phenylaminoadenosine	13,71	359,14796	358,14069	[M+H]+	TRUE	C16H18N6O4	1110
2-Pyrrolidinone	1,25	86,06025	85,05298	[M+H]+	TRUE	C4H7NO	2220
3,5-Dimethoxyphenol	9,11	155,06978	154,0625	[M+H]+	TRUE	C8H10O3	2120
3-Hexenedioic acid	7,4	145,04867	144,0414	[M+H]+	TRUE	C6H8O4	1110
3-Hydroxymethylglutaric acid	1,5	163,06024	162,05296	[M+H]+	TRUE	C6H10O5	2100
3-Methoxyphenylacetic acid	11,07	167,0714	166,06413	[M+H]+	TRUE	C9H10O3	2110
3-Methylindole	14,57	132,08049	131,07322	[M+H]+	TRUE	C9H9N	2120
5-Dodecenoic acid	17,44	199,16732	198,16004	[M+H]+	TRUE	C12H22O2	2100
5-Hydroxytryptophol	10,84	178,08658	177,0793	[M+H]+	TRUE	C10H11NO2	2110
5-Methoxytryptophol	10,52	192,10094	191,09366	[M+H]+	TRUE	C11H13NO2	2110
5'-Methylthioadenosine	7,42	298,09683	297,08956	[M+H]+	TRUE	C11H15N5O3S	2110
5-Phenylvaleric acid	11,53	179,10662	178,09934	[M+H]+	TRUE	C11H14O2	2100
6-Dimethylaminopurine	1,24	164,09196	163,08469	[M+H]+	TRUE	C7H9N5	2120
6-Methyladenine	4,65	150,07811	149,07083	[M+H]+	TRUE	C6H7N5	2120
7-Methylguanine	4,13	166,07284	165,06557	[M+H]+	TRUE	C6H7N5O	2120
9-Methyluric acid	9,31	183,05395	182,04668	[M+H]+	TRUE	C6H6N4O3	1100
Acetic acid	0,34	61,02937	60,02209	[M+H]+	TRUE	C2H4O2	2020
Acetone	21,46	59,04994	58,04267	[M+H]+	TRUE	C3H6O	2020
Adenine	3,12	136,06046	135,05319	[M+H]+	TRUE	C5H5N5	2110
Adenosine monophosphate	3,14	348,06982	347,06254	[M+H]+	TRUE	C10H14N5O7P	2220
ADP	5,79	428,03576	427,02848	[M+H]+	TRUE	C10H15N5O10P2	2110
All-trans-retinoic acid	14,05	301,21154	300,20427	[M+H]+	TRUE	C20H28O2	1100
Alpha-Aspartyl-lysine	13,06	262,14377	261,1365	[M+H]+	TRUE	C10H19N3O5	1110
Aniline	16,5	94,06526	93,05798	[M+H]+	TRUE	C6H7N	2110
Asymmetric dimethylarginine	1,41	203,15009	202,14281	[M+H]+	TRUE	C8H18N4O2	2210
Atenolol	8,42	267,17033	266,16305	[M+H]+	TRUE	C14H22N2O3	2100
Benzenebutanoic acid	9,55	165,08657	164,07929	[M+H]+	TRUE	C10H12O2	1100
Benzoic acid	13,05	123,04271	122,03543	[M+H]+	TRUE	C7H6O2	2110
Butanone	0,82	73,06514	72,05786	[M+H]+	TRUE	C4H8O	2220
Cinnamic acid	7,18	149,05962	148,05234	[M+H]+	TRUE	C9H8O2	2120
Cis-Aconitic acid	1,95	175,01887	174,01159	[M+H]+	TRUE	C6H6O6	1120
Citicoline	1,38	489,11593	488,10846	[M+H]+, [M+Na]+	TRUE	C14H26N4O11P2	2120
Creatine	1,29	132,07691	131,06963	[M+H]+	TRUE	C4H9N3O2	2220
Cyclic AMP	5,74	330,05896	329,05169	[M+H]+	TRUE	C10H12N5O6P	2110
Cytidine	2,47	244,09275	243,08547	[M+H]+	TRUE	C9H13N3O5	2110
Cytidine monophosphate	1,34	324,05978	323,05251	[M+H]+	TRUE	C9H14N3O8P	2110
Cytosine	1,76	112,05049	111,04321	[M+H]+	TRUE	C4H5N3O	2200
D-Alanine	1,31	90,0559	89,04862	[M+H]+	TRUE	C3H7NO2	2220
Dehydroascorbic acid	0,84	175,02725	174,01997	[M+H]+	TRUE	C6H6O6	1100
Deoxyguanosine	6,96	268,10347	267,09619	[M+H]+	TRUE	C10H13N5O4	2120
Dextromethorphan	12,99	272,20111	271,19384	[M+H]+	TRUE	C18H25NO	2120
D-Glucurono-6,3-lactone	2,14	177,03453	176,02726	[M+H]+	TRUE	C6H8O6	1110
Diethanolamine	2,21	106,08631	105,07903	[M+H]+	TRUE	C4H11NO2	2120
DL-2-aminooctanoic acid	1,7	160,13324	159,12597	[M+H]+	TRUE	C8H17NO2	2100
Elaidic acid	18,27	283,26419	282,25716	[M+H]+, [M-H2O+H]+	TRUE	C18H34O2	2210
Flavin mononucleotide	7,83	457,1139	456,10663	[M+H]+	TRUE	C17H21N4O9P	1100
Flavone	16,24	223,07723	222,06995	[M+H]+	TRUE	C15H10O2	2110
Glutathione	2,74	308,09093	307,08365	[M+H]+	TRUE	C10H17N3O6S	2110
Glycerophosphocholine	1,23	258,11049	257,10321	[M+H]+	TRUE	C8H20NO6P	2220
Guaifenesin	9,9	199,09273	198,08545	[M+H]+	TRUE	C10H14O4	1100
Guanidine	0,85	60,05282	59,04554	[M+H]+	TRUE	CH5N3	1100
Guanine	6,98	152,05635	151,04907	[M+H]+	TRUE	C5H5N5O	2110
Guanosine	6,99	284,09873	283,09145	[M+H]+	TRUE	C10H13N5O5	2120
Guanosine monophosphate	3,54	364,06485	363,05757	[M+H]+	TRUE	C10H14N5O8P	2220
Homocitrulline	8,52	190,12336	189,11608	[M+H]+	TRUE	C7H15N3O3	1100
Hyodeoxycholic acid	20,39	393,29499	392,28771	[M+H]+	TRUE	C24H40O4	1200
Hypoxanthine	6,99	137,04539	136,03811	[M+H]+	TRUE	C5H4N4O	2120
Ibuprofen	20,62	207,1353	206,12802	[M+H]+	TRUE	C13H18O2	1100
Indole	14,57	118,0626	117,05533	[M+H]+	TRUE	C8H7N	1120
Indoleacrylic acid	7,58	188,07067	187,06339	[M+H]+	TRUE	C11H9NO2	2120
Inosine	7	269,08772	268,08045	[M+H]+	TRUE	C10H12N4O5	2120
Isobutyric acid	5,77	89,05893	88,05165	[M+H]+	TRUE	C4H8O2	2120
Isoferulic acid	9,11	195,06314	194,05587	[M+H]+	TRUE	C10H10O4	1120
Isovalerylcarnitine	11,14	246,16664	245,15936	[M+H]+	TRUE	C12H23NO4	1110
L-Acetylcarnitine	2,28	204,12307	203,1158	[M+H]+	TRUE	C9H17NO4	2220
L-Arginine	1,05	175,11925	174,11197	[M+H]+	TRUE	C6H14N4O2	2220
L-Aspartic acid	2,44	134,04465	133,03735	[M+H]+, [M-H2O+H]+	TRUE	C4H7NO4	2220
L-Carnitine	1,2	162,1127	161,10543	[M+H]+	TRUE	C7H15NO3	2220
L-Dopa	7,28	198,07574	197,06846	[M+H]+	TRUE	C9H11NO4	2120
L-Glutamic acid	1,21	148,06061	147,05334	[M+H]+	TRUE	C5H9NO4	2120
Linoleic acid	18,69	281,24745	280,24017	[M+H]+	TRUE	C18H32O2	2200
L-Malic acid	6,99	135,02949	134,02222	[M+H]+	TRUE	C4H6O5	2100
L-Norleucine	4,35	132,10137	131,09409	[M+H]+	TRUE	C6H13NO2	2220
L-Phenylalanine	7,17	166,08621	165,07893	[M+H]+	TRUE	C9H11NO2	2120
L-Proline	1,32	116,07063	115,06335	[M+H]+	TRUE	C5H9NO2	2220
L-Tryptophan	7,58	205,09672	204,08945	[M+H]+	TRUE	C11H12N2O2	2120
m-Coumaric acid	4,62	165,05234	164,04577	[M+H]+, [M-H2O+H]+, [M+H]+	TRUE	C9H8O3	2220
Medroxyprogesterone	7,33	173,12319	344,23183	[M+H+H]2+	TRUE	C22H32O3	2110
Melatonin	7,8	233,12852	232,12124	[M+H]+	TRUE	C13H16N2O2	2110
Metoprolol	7,97	268,19051	267,18323	[M+H]+	TRUE	C15H25NO3	2110
N-Acetylglutamic acid	4	212,0521	189,0629	[M+Na]+, [M+H]+, [M-H2O+H]+	TRUE	C7H11NO5	2220
N-Acetyl-L-aspartic acid	2,44	198,03763	175,04815	[M+Na]+, [M+H]+	TRUE	C6H9NO5	2220
N-Acetyl-L-phenylalanine	7,28	208,10031	207,09303	[M+H]+	TRUE	C11H13NO3	1100
N-Acetylneuraminic acid	12,43	310,10949	309,10221	[M+H]+	TRUE	C11H19NO9	1110
N-Acetylputrescine	1,26	131,11809	130,11081	[M+H]+	TRUE	C6H14N2O	2220
Niacinamide	3,16	123,05473	122,04746	[M+H]+	TRUE	C6H6N2O	2120
Nicotinamide ribotide	1,74	335,06432	334,05704	[M+H]+	TRUE	C11H15N2O8P	2200
N-Methyl-a-aminoisobutyric acid	1,61	118,08625	117,07897	[M+H]+	TRUE	C5H11NO2	2110
N-Methyl-D-aspartic acid	1,18	170,04264	147,05304	[M+Na]+, [M+K]+	TRUE	C5H9NO4	2100
Norepinephrine	3,96	170,08057	169,07345	[M+H]+, [M-H2O+H]+	TRUE	C8H11NO3	2220
Normetanephrine	7,3	184,09626	183,08898	[M+H]+	TRUE	C9H13NO3	2110
Nutriacholic acid	16,55	391,28826	390,28099	[M+H]+	TRUE	C24H38O4	1100
o-Tyrosine	4,62	182,08043	181,07315	[M+H]+	TRUE	C9H11NO3	2220
Oxypurinol	4,5	153,04044	152,03316	[M+H]+	TRUE	C5H4N4O2	2120
Pantothenic acid	7,3	220,1176	219,11017	[M+H]+, [M+Na]+	TRUE	C9H17NO5	2120
PC(16:0/16:0)	12,99	734,57396	733,56669	[M+H]+	TRUE	C40H80NO8P	1000
PC(18:1(9Z)/18:1(9Z))	18,08	786,59801	785,59067	[M+H]+, [M-H2O+H]+	TRUE	C44H84NO8P	1120
Perillic acid	9,62	167,10662	166,09934	[M+H]+	TRUE	C10H14O2	2110
Phenylacetaldehyde	12,86	121,06528	120,05801	[M+H]+	TRUE	C8H8O	2120
Phenylpropanolamine	8,45	152,10621	151,09894	[M+H]+	TRUE	C9H13NO	2110
Phosphoric acid	1,18	98,98442	97,97714	[M+H]+	TRUE	H3O4P	2200
Picolinic acid	1,76	124,03928	123,032	[M+H]+	TRUE	C6H5NO2	2100
Pregnenolone	18,08	317,24375	316,23647	[M+H]+	TRUE	C21H32O2	1110
Propanal	0,81	59,04942	58,04214	[M+H]+	TRUE	C3H6O	2120
Protocatechuic acid	1,84	177,01952	154,03006	[M+Na]+, [M-H2O+H]+, [M+H]+	TRUE	C7H6O4	1110
Pyridine	3,16	80,04931	79,04203	[M+H]+	TRUE	C5H5N	2220
Pyridoxal 5'-phosphate	2,81	248,03475	247,02747	[M+H]+	TRUE	C8H10NO6P	1110
Pyroglutamic acid	6,92	130,04952	129,04224	[M+H]+	TRUE	C5H7NO3	2120
Quinaldic acid	6,61	174,0547	173,04742	[M+H]+	TRUE	C10H7NO2	2220
Salbutamol	7,46	240,15607	239,14879	[M+H]+	TRUE	C13H21NO3	1110
Sphinganine	12,91	302,30635	301,29907	[M+H]+	TRUE	C18H39NO2	2110
Sphingosine	12,61	282,2824	299,28446	[M-H2O+H]+, [M+H]+	TRUE	C18H37NO2	1110
Succinic acid	2,42	119,03507	118,0278	[M+H]+	TRUE	C4H6O4	2110
Tetracosanoic acid	17,88	369,37319	368,36591	[M+H]+	TRUE	C24H48O2	2020
Threonic acid	7,06	137,0447	136,03742	[M+H]+	TRUE	C4H8O5	2120
Tolnaftate	8,62	308,11513	307,10785	[M+H]+	TRUE	C19H17NOS	1100
Trans-Aconitic acid	22,06	175,02207	174,0148	[M+H]+, [M+H]+	TRUE	C6H6O6	2100
Traumatic acid	9,29	229,1423	228,13502	[M+H]+	TRUE	C12H20O4	2120
Trimethylamine	1,07	60,081	59,07372	[M+H]+	TRUE	C3H9N	2120
Tryptamine	16,03	161,10784	160,10056	[M+H]+	TRUE	C10H12N2	2120
Umbelliferone	11,57	163,03476	162,02748	[M+H]+	TRUE	C9H6O3	1110
Uracil	5,34	113,034	112,02672	[M+H]+	TRUE	C4H4N2O2	2010
Ureidosuccinic acid	13,31	177,05518	176,04791	[M+H]+	TRUE	C5H8N2O5	1110
Uridine	5,34	245,07608	244,06876	[M+H]+, [M+Na]+, [M+H]+	TRUE	C9H12N2O6	2020
Uridine 5'-monophosphate	2,22	325,04371	324,03774	[M+H]+, [M+Na]+	TRUE	C9H13N2O9P	2210
Uridine diphosphate-N-acetylglucosamine	1,82	608,09215	607,08406	[M+H]+, [M+Na]+	TRUE	C17H27N3O17P2	1220
Urocanic acid	2,64	139,04934	138,04206	[M+H]+	TRUE	C6H6N2O2	2120
METABOLITES_END
#END