#METABOLOMICS WORKBENCH mmousa2_20240805_004629 DATATRACK_ID:5081 STUDY_ID:ST003859 ANALYSIS_ID:AN006341 PROJECT_ID:PR002416
VERSION             	1
CREATED_ON             	April 8, 2025, 4:29 am
#PROJECT
PR:PROJECT_TITLE                 	Evaluation of FASP protocol for a mass spectrometry based multiomics analysis of
PR:PROJECT_TITLE                 	urine sample
PR:PROJECT_SUMMARY               	Integrative multi-omics analysis of biological specimens such as tissues and
PR:PROJECT_SUMMARY               	biofluids (e.g., plasma and urine) is a powerful approach for gaining
PR:PROJECT_SUMMARY               	comprehensive understanding of the complex biological systems as well as in the
PR:PROJECT_SUMMARY               	identification of disease biomarkers. The great majority of omics datasets
PR:PROJECT_SUMMARY               	collected thus far resulted from a single omic (e.g. proteomics, metabolomics,
PR:PROJECT_SUMMARY               	lipidomics and others) study, which represents a challenge for any subsequent
PR:PROJECT_SUMMARY               	multiomics integration analysis. Filter Aided Sample Preparation (FASP) is a
PR:PROJECT_SUMMARY               	rapid and well-established technique for facilitating bottom-up proteomics
PR:PROJECT_SUMMARY               	preparation. However, FASP has only been employed in proteomics analysis and its
PR:PROJECT_SUMMARY               	utility for simultaneously isolating other biomolecules remains largely
PR:PROJECT_SUMMARY               	unexplored. This study assesses the performance of FASP as a convenient protocol
PR:PROJECT_SUMMARY               	to isolate protein and metabolite fraction from the same urine sample. Here FASP
PR:PROJECT_SUMMARY               	based LC-MS/MS analysis resulted in the identification of 3163 non-redundant
PR:PROJECT_SUMMARY               	peptides, 957 of which were unique protein groups. In parallel, LC-Qtof-MS and
PR:PROJECT_SUMMARY               	GC-MS/MS analysis of metabolites fraction obtained from urine solvent based
PR:PROJECT_SUMMARY               	extraction, FASP filtrate, FASP residue (concentrated protein) detected 145
PR:PROJECT_SUMMARY               	metabolites by LC-MS and 139 metabolites by GC-MS. Our study demonstrates that
PR:PROJECT_SUMMARY               	the outcomes from FASP filtrate are comparable to those from solid phase
PR:PROJECT_SUMMARY               	extraction or FASP residue, in terms of both qualitative and quantitative
PR:PROJECT_SUMMARY               	analysis. Arguing that the proposed multiomics- FASP protocol should be
PR:PROJECT_SUMMARY               	considered for a multiomics single-step sample preparation analysis.
PR:INSTITUTE                     	Nova University of Lisbon
PR:DEPARTMENT                    	Department of Chemistry
PR:LABORATORY                    	LAQV-REQUIMTE
PR:LAST_NAME                     	Mousa
PR:FIRST_NAME                    	Muath
PR:ADDRESS                       	Largo da Torre, 2829-516 Caparica, Portugal
PR:EMAIL                         	m.mousa@campus.fct.unl.pt
PR:PHONE                         	+351968720613
#STUDY
ST:STUDY_TITLE                   	Evaluation of FASP protocol for a mass spectrometry based multiomics analysis of
ST:STUDY_TITLE                   	urine sample
ST:STUDY_SUMMARY                 	Integrative multi-omics analysis of biological specimens such as tissues and
ST:STUDY_SUMMARY                 	biofluids (e.g., plasma and urine) is a powerful approach for gaining
ST:STUDY_SUMMARY                 	comprehensive understanding of the complex biological systems as well as in the
ST:STUDY_SUMMARY                 	identification of disease biomarkers. The great majority of omics datasets
ST:STUDY_SUMMARY                 	collected thus far resulted from a single omic (e.g. proteomics, metabolomics,
ST:STUDY_SUMMARY                 	lipidomics and others) study, which represents a challenge for any subsequent
ST:STUDY_SUMMARY                 	multiomics integration analysis. Filter Aided Sample Preparation (FASP) is a
ST:STUDY_SUMMARY                 	rapid and well-established technique for facilitating bottom-up proteomics
ST:STUDY_SUMMARY                 	preparation. However, FASP has only been employed in proteomics analysis and its
ST:STUDY_SUMMARY                 	utility for simultaneously isolating other biomolecules remains largely
ST:STUDY_SUMMARY                 	unexplored. This study assesses the performance of FASP as a convenient protocol
ST:STUDY_SUMMARY                 	to isolate protein and metabolite fraction from the same urine sample. Here FASP
ST:STUDY_SUMMARY                 	based LC-MS/MS analysis resulted in the identification of 3163 non-redundant
ST:STUDY_SUMMARY                 	peptides, 957 of which were unique protein groups. In parallel, LC-Qtof-MS and
ST:STUDY_SUMMARY                 	GC-MS/MS analysis of metabolites fraction obtained from urine solvent based
ST:STUDY_SUMMARY                 	extraction, FASP filtrate, FASP residue (concentrated protein) detected 145
ST:STUDY_SUMMARY                 	metabolites by LC-MS and 139 metabolites by GC-MS. Our study demonstrates that
ST:STUDY_SUMMARY                 	the outcomes from FASP filtrate are comparable to those from solid phase
ST:STUDY_SUMMARY                 	extraction or FASP residue, in terms of both qualitative and quantitative
ST:STUDY_SUMMARY                 	analysis. Arguing that the proposed multiomics- FASP protocol should be
ST:STUDY_SUMMARY                 	considered for a multiomics single-step sample preparation analysis.
ST:INSTITUTE                     	Nova University of Lisbon
ST:DEPARTMENT                    	Department of Chemistry
ST:LABORATORY                    	LAQV-REQUIMTE
ST:LAST_NAME                     	Mousa
ST:FIRST_NAME                    	Muath
ST:ADDRESS                       	Largo da Torre, 2829-516 Caparica, Portugal
ST:EMAIL                         	m.mousa@campus.fct.unl.pt
ST:PHONE                         	+351968720613
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#FACTORS
#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           	-	Filtrate 01	Sample source:Urine | Factor:Metabolite peak Area	RAW_FILE_NAME(Raw Name)=Filtrate1-9470.d
SUBJECT_SAMPLE_FACTORS           	-	Filtrate 02	Sample source:Urine | Factor:Metabolite peak Area	RAW_FILE_NAME(Raw Name)=Filtrate2-9471.d
SUBJECT_SAMPLE_FACTORS           	-	Filtrate 03	Sample source:Urine | Factor:Metabolite peak Area	RAW_FILE_NAME(Raw Name)=Filtrate3-9472.d
SUBJECT_SAMPLE_FACTORS           	-	Conc 01	Sample source:Urine | Factor:Metabolite peak Area	RAW_FILE_NAME(Raw Name)=Conc1-19467.d
SUBJECT_SAMPLE_FACTORS           	-	Conc 02	Sample source:Urine | Factor:Metabolite peak Area	RAW_FILE_NAME(Raw Name)=Conc2-19468.d
SUBJECT_SAMPLE_FACTORS           	-	Conc 03	Sample source:Urine | Factor:Metabolite peak Area	RAW_FILE_NAME(Raw Name)=Conc3-19469.d
SUBJECT_SAMPLE_FACTORS           	-	Raw01	Sample source:Urine | Factor:Metabolite peak Area	RAW_FILE_NAME(Raw Name)=Raw1-9473.d
SUBJECT_SAMPLE_FACTORS           	-	Raw02	Sample source:Urine | Factor:Metabolite peak Area	RAW_FILE_NAME(Raw Name)=Raw2-9474.d
SUBJECT_SAMPLE_FACTORS           	-	Raw03	Sample source:Urine | Factor:Metabolite peak Area	RAW_FILE_NAME(Raw Name)=Raw3-9475.d
#COLLECTION
CO:COLLECTION_SUMMARY            	Urine sample was collected from a member of disease biomarker group at the
CO:COLLECTION_SUMMARY            	University of Sharjah. The participant gave informed consent for inclusion
CO:COLLECTION_SUMMARY            	before enrollment in this study. The sample were centrifuged 5000 x g to remove
CO:COLLECTION_SUMMARY            	the precipitated cells, the supernatant was transferred to new centrifuged tube
CO:COLLECTION_SUMMARY            	and frozen at -80℃ until it is needed.
CO:SAMPLE_TYPE                   	Urine
CO:COLLECTION_METHOD             	Midstream Clean-Catch Urine
CO:VOLUMEORAMOUNT_COLLECTED      	50 mL
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	No treatment was applied to the urine samples, as this study aimed to assess
TR:TREATMENT_SUMMARY             	metabolic variations within the same sample using two different processing
TR:TREATMENT_SUMMARY             	methods during preparation
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Urine samples were divided into three analytical streams: (1) passed through a
SP:SAMPLEPREP_SUMMARY            	10 kDa membrane (collecting both filtrate and residue), (2) untreated original
SP:SAMPLEPREP_SUMMARY            	urine. All samples were water-diluted before LC-MS analysis
SP:PROCESSING_STORAGE_CONDITIONS 	Room temperature
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Bruker TIMS tof MS
CH:COLUMN_NAME                   	Bruker Intensity Solo 1.8 C18-2 (2.1 × 100 mm 1.8 μm 90 Å)
CH:SOLVENT_A                     	100% Water; 0.1% Formic Acid
CH:SOLVENT_B                     	100% Acetonitrile; 0.1% Formic Acid
CH:FLOW_GRADIENT                 	a 1% B solution was used for the first 2 minutes, after which it was gradually
CH:FLOW_GRADIENT                 	increased to 99% B between 2 and 17 minutes. The system was then held at 99% B
CH:FLOW_GRADIENT                 	for 3 minutes
CH:FLOW_RATE                     	of 0.25 mL/min
CH:COLUMN_TEMPERATURE            	30℃
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Bruker TIMS tof MS
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	positive polarity as the most common metabolites were detected in positive
MS:MS_COMMENTS                   	polarity. The capillary voltage was 4500 V, 500V end plate offset, 10 L/min
MS:MS_COMMENTS                   	drying gas flow while the drying temperature was 220℃ and the nebulizer
MS:MS_COMMENTS                   	pressure was 2.2 bar. The time-of-flight scan range was 20–1300 m/z.
MS:MS_COMMENTS                   	Auto-MS/MS mode were operated with a collision energy of 20 eV, the cycle time
MS:MS_COMMENTS                   	to 0.5 s with a relative minimum intensity threshold of 400 counts per thousand
MS:MS_COMMENTS                   	and a target intensity of 20,000.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Area
MS_METABOLITE_DATA_START
Samples	Conc 01	Conc 02	Conc 03	Filtrate 01	Filtrate 02	Filtrate 03	Raw01	Raw02	Raw03
Factors	Sample source:Urine | Factor:Metabolite peak Area	Sample source:Urine | Factor:Metabolite peak Area	Sample source:Urine | Factor:Metabolite peak Area	Sample source:Urine | Factor:Metabolite peak Area	Sample source:Urine | Factor:Metabolite peak Area	Sample source:Urine | Factor:Metabolite peak Area	Sample source:Urine | Factor:Metabolite peak Area	Sample source:Urine | Factor:Metabolite peak Area	Sample source:Urine | Factor:Metabolite peak Area
Pyrrolidonecarboxylic acid	783234	804236	783866	790918	840154	815678	841066	853728	812108
Hippuric acid	654852	640834	649056	675690	693812	701584	672646	673536	671618
Isovalerylcarnitine	309390	322960	319838	292942	295324	304162	294912	296102	317512
Glucosamine	267640	279962	284504	277116	266214	257492	257272	264154	251952
1-Methyladenosine	219710	220048	218872	272434	226772	307262	214700	241140	232568
Indoleacrylic acid	191380	197266	207308	212072	207616	190988	196058	189076	194330
Scyllitol	137742	141864	148960	175104	170738	167402	155136	151256	156004
7-Methylxanthine	140108	145074	147076	173404	167954	162698	174004	159248	164882
Uric acid	154968	158612	155808	160638	157742	161082	151338	156438	157480
L-Acetylcarnitine	161806	165874	170814	150214	141324	143872	146398	136488	124874
Phenylglyoxylic acid	123646	121296	128500	148868	144060	136916	132932	129348	133716
L-Tryptophan	129516	139324	141896	142282	141204	151044	127160	141330	140288
1-Methylguanine	126650	120774	123038	117362	125258	114088	115816	112576	121080
Gluconic acid	76966	83496	84676	110266	103136	97248	92264	93664	99250
9-Methyluric acid	78494	75980	85042	105890	102844	99716	99502	98440	94926
Creatinine	80016	80850	81994	99766	87142	86716	75840	74826	75630
D-Galactose	67966	77010	81052	94682	92736	90124	88896	85494	83456
6-(Methylamino) purine	67852	74374	71756	81040	69416	97004	63028	78380	72186
7-Methylguanine	64570	67072	62750	66760	69412	71132	69466	68650	72734
Ureidosuccinic acid	51792	64966	67494	66574	68724	66338	61084	68874	60918
Adenosine	45102	40320	41278	63838	64334	58716	54084	62202	57634
Asymmetric dimethylarginine	56398	60846	66232	58086	57576	57078	53778	48238	55782
L-Aspartyl-L-phenylalanine	55618	61454	67842	57596	55972	58892	52094	60374	55334
Tetrahydrocortisone	80162	78116	69398	57140	61540	61142	66014	68052	64046
Trimethylamine	61954	64664	62202	56286	55634	55178	56372	69882	56310
Cyclic AMP	43518	45116	48600	48676	43540	46186	42714	44508	47762
L-Arginine	45268	53370	50720	46168	44728	44098	44672	42328	41076
L-Phenylalanine	37732	36464	37750	40588	39314	37974	36080	34626	37766
Uridine	40336	37570	43546	38866	42470	43844	43182	38428	38424
Cortexolone	49586	53868	52300	37004	38776	38986	39150	40968	45848
Indole	37422	37652	42396	36804	38104	37896	36494	38874	39106
Adenosine monophosphate	25646	26342	29056	36666	36972	38198	37236	37736	39078
o-Tyrosine	32578	35558	34002	33236	32504	29800	30692	29734	33910
3-Hexenedioic acid	30618	25990	30376	30614	31434	28066	26828	30434	27912
Androstenedione	41650	37934	40104	30526	26644	32930	31024	31364	35588
4-Aminohippuric acid	20136	19992	22682	28192	30518	29496	24984	26042	28608
2-Furoylglycine	24314	23832	25260	27700	28484	27022	25816	23092	27092
Dodecanedioic acid	34188	36988	44808	25288	25932	26530	27432	27358	29760
Salicyluric acid	15956	20192	19120	24852	27012	24630	22648	24834	23880
Pyroglutamic acid	21532	19748	23516	24656	23870	23828	24272	23090	22508
Ribothymidine	22190	21362	22552	24096	22080	24584	24144	25258	22412
Aspartame	24602	25426	25236	21626	21974	25086	22006	22680	22596
Pantothenic acid	20020	16292	19726	21428	20854	22296	20320	19554	19366
5'-Methylthioadenosine	16606	16786	14674	20322	18394	17964	15072	14476	16268
Epietiocholanolone	26798	30920	27504	19536	19306	19648	23330	22618	23994
Nicotinuric acid	14432	14576	16018	18608	18730	17238	15842	16334	17970
17-Hydroxyprogesterone	24894	24712	27542	18578	22066	19028	20134	20256	19214
Isomaltose	20154	20706	21654	17440	19372	20822	21432	18094	19140
Xanthosine	15798	18708	19846	17226	17242	17184	15290	17604	17536
5-Hydroxy-L-tryptophan	20170	17964	17046	16998	20386	17028	19138	19686	17868
Sedoheptulose	11192	13068	14100	16174	16476	16840	16320	15422	15450
Dimethyl sulfone	13208	13076	12616	12902	14014	11694	12082	11914	11136
5-Aminopentanoic acid	15694	18726	18534	12424	12870	10850	11958	13696	12626
Xanthurenic acid	7228	8272	8172	12366	14384	14240	12444	13358	12184
L-Carnitine	14534	13912	16546	12320	12612	13038	12296	12146	10724
Deoxycorticosterone	20198	17772	18082	12254	12466	12408	13394	13150	13900
L-Leucine	16230	16158	16350	11448	13652	12384	11850	12196	12812
Aldosterone	10384	11906	11840	11302	10816	10790	10982	11862	13510
Biotin	8998	9006	9758	10932	9888	10692	8708	8462	10472
Homocitrulline	9472	9200	8150	10686	9488	11040	8402	9950	9548
Imidazoleacetic acid	10368	11356	11290	10412	10152	11804	10258	10418	10522
Homoveratric acid	19212	18446	20582	10252	11456	10878	11142	11956	12556
Hyodeoxycholic acid	12518	9084	11394	10112	12188	11000	10570	12088	10750
3-Aminosalicylic acid	9320	7930	8238	10064	9592	10182	9072	9564	9104
Adenine	11910	10586	9858	9976	10992	9858	9642	10090	10594
L-Proline	9310	9804	10506	9698	9858	9832	9086	8822	10710
Levofloxacin	15630	14846	16602	9310	9458	10154	9696	9744	9474
Raffinose	6442	7424	8536	8624	8414	7946	7622	8174	6864
Epinephrine	8042	8456	7814	8616	8322	7616	6524	7152	8152
All-trans-retinoic acid	12920	11856	11234	8612	8686	8724	9602	8800	9410
Cis,cis-Muconic acid	8828	8582	8116	8580	9376	7968	7660	7882	7922
Isocitric acid	8568	7740	7872	8530	7310	6704	6596	6950	6960
Neopterin	7338	7426	7492	7314	7726	6874	7500	6780	6792
N-Alpha-acetyllysine	7618	6972	7472	7286	6422	6778	6504	6324	6448
Cytosine	7254	8522	8248	7256	7402	8230	6112	6786	6032
Tiglylglycine	6714	6404	6970	7104	6208	6472	5754	6730	6134
Naproxen	9432	8308	7922	7028	7870	7190	8330	7188	7592
N-Methylhydantoin	6172	6564	7166	7012	7422	7048	7470	8212	6714
Aspirin	5996	6186	6962	6892	8526	7670	6842	6988	7510
Citrulline	4758	5246	5732	6268	5308	6426	5356	5846	5720
Quinolinic acid	4632	5062	4650	5976	5206	5276	4974	4704	4468
L-Tyrosine	5366	5914	5096	5500	6172	5552	5260	4218	4382
Deoxycytidine	6504	7048	6314	5404	6148	6202	6110	7004	5876
Pyridoxine	4984	4896	5080	5404	6224	5034	5324	5586	5702
4-Hydroxyproline	4620	4936	5062	5398	5044	5502	4570	4964	4994
Phenylacetaldehyde	4556	4588	5450	5288	4352	4538	5964	5436	4194
Acetaminophen	6784	6516	5824	5192	5522	5592	5676	4964	4894
Benzoic acid	5942	5270	5318	5178	4766	5860	4978	5246	5328
Dehydroepiandrosterone	7790	8104	7950	4900	5312	5316	4712	6094	4912
L-Aspartic acid	8484	6616	7058	4876	4544	5064	4450	5054	4178
Flavin mononucleotide	4748	4142	4560	4804	4916	4720	5166	4922	4672
D-Glucurono-6,3-lactone	4548	4284	4878	4792	4972	5030	4318	4470	5172
Acetylcysteine	4322	5196	5572	4754	5536	4948	5168	4218	5516
3,4-Dihydroxyphenylglycol	5428	4872	5872	4682	5394	6258	4544	4764	5596
L-Thyronine	5796	6590	5018	4618	3654	4478	4006	4492	4306
Perillyl alcohol	5610	7094	5078	4442	5402	4930	5266	5900	5960
Pseudoephedrine	3936	3502	3606	4420	4330	4570	3664	4156	4378
3-Hydroxy-4-methoxycinnamic aicd	4164	3564	4480	4286	4048	4280	4894	4464	4958
Tryptophanol	4310	4260	5260	4272	4216	4194	3240	4102	4528
3-Hydroxyphenylacetic acid	3604	4548	3862	4264	4184	4434	4910	3756	4700
Hydrocinnamic acid	5538	5178	6574	4182	4388	3652	4772	3854	4278
Cortisol	5054	4676	4812	4072	4004	3950	4272	4904	4878
5-Hydroxyindoleacetic acid	4072	3504	4274	3874	5054	5590	5340	4900	5282
Oxoglutaric acid	3666	4050	3258	3704	2524	2806	2562	2984	3158
3-Methylphenylacetic acid	4938	3802	3758	3566	4490	3820	4500	4008	4140
Spermine	5912	5508	5042	3536	3490	4032	3514	2862	2926
L-Glutamine	3010	2822	2958	3498	3078	3628	2888	3446	2926
Acetaminophen glucuronide	3458	4004	3788	3406	3648	3538	4006	3522	4054
Menadione	4338	4188	3364	3362	2996	2934	3526	2778	3218
Urea	3404	3010	3332	3324	3568	3726	3830	3002	2896
Glycocholic acid	3842	4384	4508	3024	3368	2830	3774	3490	3292
4-Ethylphenol	3496	2900	3194	2992	3162	2274	2530	2796	2256
17-Epiestriol	4606	4864	5022	2964	3322	3376	2948	2480	3582
L-Glutamic acid	4978	4992	5024	2768	2956	3138	2788	3502	3180
m-Coumaric acid	2424	2416	2430	2670	2350	2338	3364	2864	2640
Aminoadipic acid	2382	2294	2394	2508	2152	2498	2484	2410	2128
3-Nitrotyrosine	2518	2110	2394	2418	2486	2044	2154	2086	1968
Guanosine	2340	2192	2512	2336	2162	2654	2004	2372	2908
2-Pyrrolidinone	3538	2692	3834	2064	2194	2438	3218	2412	2336
Lansoprazole	1450	1752	1936	2004	1886	2036	1882	1928	1956
Guaifenesin	2060	2022	2518	1974	2032	2084	1788	2090	2280
Glucosamine 6-phosphate	2928	3670	2970	1966	2492	2422	2590	2560	2230
2'-Deoxyguanosine 5'-monophosphate	2486	2218	2126	1906	2058	1892	1792	1886	1852
Kaempferol	2542	2478	2838	1896	1700	1834	1694	1850	1400
Acetone	2358	2282	2168	1878	1666	1910	2160	2388	2420
Glycine	2186	3606	2460	1824	1584	1904	2264	1450	2522
Phenyllactic acid	2132	1570	1688	1744	1620	1978	1364	1296	1434
N-Acetyl-D-glucosamine	2606	2880	2492	1740	1930	1508	2058	2190	2088
Sepiapterin	2242	2440	3262	1724	2036	1784	2484	2506	2224
N-Acetyllactosamine	3902	3522	4494	1676	2244	2144	2194	2038	2032
Alpha-hydroxyisobutyric acid	1316	1394	1602	1606	1096	1472	972	992	1048
Chlorogenic acid	1516	1372	1768	1560	1232	1572	1594	1326	1484
D-Lysine	1988	2368	2028	1534	1604	2054	1998	1436	1850
Hexadecanedioic acid	2382	2578	2818	1528	1634	1502	1648	1810	1726
Hydroxykynurenine	1508	1418	1352	1472	1556	1566	1266	1508	1614
Phenylacetylglycine	1328	1390	1684	1448	1296	1686	1178	1386	1422
L-Alanine	1502	1510	1528	1334	1070	1214	1320	1100	1686
Salicin	1750	1744	1866	1244	1486	1820	1978	1562	1390
(+)-(S)-Carvone	1198	1722	1240	1242	1006	1302	1112	1242	1258
3,4-Dihydroxymandelic acid	1082	870	1010	1218	902	1182	1244	1234	858
7-Methylguanosine	1586	1602	1268	1088	1176	1274	1320	1732	1666
Pyrrole-2-carboxylic acid	978	1304	1132	1060	1104	936	958	1006	1094
Benzocaine	1054	952	740	964	668	704	880	802	640
5-Dodecenoic acid	832	834	914	672	680	968	968	696	910
Alpha-Aspartyl-lysine	874	628	794	620	584	802	674	616	786
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	RT [min]	m/z meas.	Molecular Formula
Pyrrolidonecarboxylic acid	6.97	130.04972	C5H7NO3
Hippuric acid	7.05	180.06542	C9H9NO3
Isovalerylcarnitine	6.17	246.16983	C12H23NO4
Glucosamine	5.47	180.08786	C6H13NO5
1-Methyladenosine	2.18	282.11967	C11H15N5O4
Indoleacrylic acid	5.93	188.07054	C11H9NO2
Scyllitol	5.58	181.07188	C6H12O6
7-Methylxanthine	4.96	167.0563	C6H6N4O2
Uric acid	2.24	169.03562	C5H4N4O3
L-Acetylcarnitine	1.79	204.12308	C9H17NO4
Phenylglyoxylic acid	6.26	151.03887	C8H6O3
L-Tryptophan	5.94	205.09698	C11H12N2O2
1-Methylguanine	5.06	166.07228	C6H7N5O
Gluconic acid	5.79	197.06682	C6H12O7
9-Methyluric acid	4.99	183.05126	C6H6N4O3
Creatinine	1.17	114.06612	C4H7N3O
D-Galactose	6	181.07188	C6H12O6
6-(Methylamino) purine	2.18	150.07741	C6H7N5
7-Methylguanine	5.17	166.07226	C6H7N5O
Ureidosuccinic acid	7.22	177.05456	C5H8N2O5
Adenosine	4.58	268.10398	C10H13N5O4
Asymmetric dimethylarginine	1.26	203.15031	C8H18N4O2
L-Aspartyl-L-phenylalanine	6.28	281.11308	C13H16N2O5
Tetrahydrocortisone	9.26	365.23205	C21H32O5
Trimethylamine	6.47	60.08083	C3H9N
Cyclic AMP	4.78	330.05976	C10H12N5O6P
L-Arginine	5.63	175.12292	C6H14N4O2
L-Phenylalanine	5.11	166.0864	C9H11NO2
Uridine	1.92	245.07688	C9H12N2O6
Cortexolone	8.92	347.22152	C21H30O4
Indole	5.93	118.06494	C8H7N
Adenosine monophosphate	6.04	348.06882	C10H14N5O7P
o-Tyrosine	3.07	182.08123	C9H11NO3
3-Hexenedioic acid	4.68	145.04951	C6H8O4
Androstenedione	9.64	287.20029	C19H26O2
4-Aminohippuric acid	6.01	195.07634	C9H10N2O3
2-Furoylglycine	5.6	170.04473	C7H7NO4
Dodecanedioic acid	8.35	231.15902	C12H22O4
Salicyluric acid	5.82	196.0602	C9H9NO4
Pyroglutamic acid	5.61	130.05009	C5H7NO3
Ribothymidine	1.49	259.09242	C10H14N2O6
Aspartame	6.38	295.12867	C14H18N2O5
Pantothenic acid	2.21	220.11946	C9H17NO5
5'-Methylthioadenosine	5.79	298.09673	C11H15N5O3S
Epietiocholanolone	10.82	291.23163	C19H30O2
Nicotinuric acid	6.41	181.06074	C8H8N2O3
17-Hydroxyprogesterone	8.72	331.22663	C21H30O3
Isomaltose	1.33	365.10551	C12H22O11
Xanthosine	5.02	285.08304	C10H12N4O6
5-Hydroxy-L-tryptophan	4.42	221.09207	C11H12N2O3
Sedoheptulose	6.15	211.08238	C7H14O7
Dimethyl sulfone	5.61	95.01276	C2H6O2S
5-Aminopentanoic acid	5.03	118.08619	C5H11NO2
Xanthurenic acid	6.21	206.04467	C10H7NO4
L-Carnitine	1.14	162.11255	C7H15NO3
Deoxycorticosterone	8.48	331.22784	C21H30O3
L-Leucine	5.89	132.10183	C6H13NO2
Aldosterone	9.73	361.2008	C21H28O5
Biotin	4.88	245.09604	C10H16N2O3S
Homocitrulline	2.17	190.11873	C7H15N3O3
Imidazoleacetic acid	1.49	127.0502	C5H6N2O2
Homoveratric acid	8.28	197.08076	C10H12O4
Hyodeoxycholic acid	20.06	393.29725	C24H40O4
3-Aminosalicylic acid	5.4	154.04993	C7H7NO3
Adenine	5.11	136.06174	C5H5N5
L-Proline	7.06	116.07049	C5H9NO2
Levofloxacin	5.69	362.15574	C18H20FN3O4
Raffinose	5.79	505.17756	C18H32O16
Epinephrine	7.73	184.09692	C9H13NO3
All-trans-retinoic acid	9.22	301.21592	C20H28O2
Cis,cis-Muconic acid	5.39	143.03381	C6H6O4
Isocitric acid	2.25	175.02376	C6H8O7
Neopterin	1.89	254.08844	C9H11N5O4
N-Alpha-acetyllysine	1.72	189.12347	C8H16N2O3
Cytosine	3.85	112.05043	C4H5N3O
Tiglylglycine	1.75	158.08109	C7H11NO3
Naproxen	1.95	231.09764	C14H14O3
N-Methylhydantoin	1.84	115.05013	C4H6N2O2
Aspirin	1.68	181.05328	C9H8O4
Citrulline	1.45	176.10306	C6H13N3O3
Quinolinic acid	5.46	168.02911	C7H5NO4
L-Tyrosine	7.28	182.08129	C9H11NO3
Deoxycytidine	2.22	228.09816	C9H13N3O4
Pyridoxine	5.57	170.0803	C8H11NO3
4-Hydroxyproline	1.45	132.06551	C5H9NO3
Phenylacetaldehyde	7.63	121.06477	C8H8O
Acetaminophen	7.07	152.07057	C8H9NO2
Benzoic acid	6.25	123.0439	C7H6O2
Dehydroepiandrosterone	9.41	289.21597	C19H28O2
L-Aspartic acid	2.39	134.04465	C4H7NO4
Flavin mononucleotide	7.11	457.11357	C17H21N4O9P
D-Glucurono-6,3-lactone	10.28	177.0393	C6H8O6
Acetylcysteine	6.58	164.03763	C5H9NO3S
3,4-Dihydroxyphenylglycol	5.47	171.06523	C8H10O4
L-Thyronine	6.35	274.11346	C15H15NO4
Perillyl alcohol	8.9	153.12737	C10H16O
Pseudoephedrine	6.25	166.12265	C10H15NO
3-Hydroxy-4-methoxycinnamic aicd	6.86	195.06532	C10H10O4
Tryptophanol	8.2	162.09138	C10H11NO
3-Hydroxyphenylacetic acid	6.46	153.05459	C8H8O3
Hydrocinnamic acid	8.65	151.07531	C9H10O2
Cortisol	9.58	363.21623	C21H30O5
5-Hydroxyindoleacetic acid	6.82	192.06562	C10H9NO3
Oxoglutaric acid	2.27	129.01817	C5H6O5
3-Methylphenylacetic acid	7.79	151.0754	C9H10O2
Spermine	0.86	203.22316	C10H26N4
L-Glutamine	2.46	147.07655	C5H10N2O3
Acetaminophen glucuronide	6.4	328.10196	C14H17NO8
Menadione	9.97	173.05965	C11H8O2
Urea	21.27	61.03968	CH4N2O
Glycocholic acid	9.38	466.31635	C26H43NO6
4-Ethylphenol	7.99	123.08035	C8H10O
17-Epiestriol	10.11	289.18347	C18H24O3
L-Glutamic acid	3.51	148.06056	C5H9NO4
m-Coumaric acid	4.35	165.05463	C9H8O3
Aminoadipic acid	2.38	162.07616	C6H11NO4
3-Nitrotyrosine	1.92	227.066	C9H10N2O5
Guanosine	4.51	284.09888	C10H13N5O5
2-Pyrrolidinone	4.52	86.06024	C4H7NO
Lansoprazole	6.07	370.085	C16H14F3N3O2S
Guaifenesin	6.55	199.09632	C10H14O4
Glucosamine 6-phosphate	1.1	260.05332	C6H14NO8P
2'-Deoxyguanosine 5'-monophosphate	1.35	348.06941	C10H14N5O7P
Kaempferol	3.42	287.05906	C15H10O6
Acetone	0.72	59.04927	C3H6O
Glycine	6.42	76.03939	C2H5NO2
Phenyllactic acid	8.93	167.07022	C9H10O3
N-Acetyl-D-glucosamine	1.48	222.09719	C8H15NO6
Sepiapterin	3.79	238.0932	C9H11N5O3
N-Acetyllactosamine	1.51	384.15002	C14H25NO11
Alpha-hydroxyisobutyric acid	3.72	105.05457	C4H8O3
Chlorogenic acid	6.57	355.10165	C16H18O9
D-Lysine	8.75	147.11676	C6H14N2O2
Hexadecanedioic acid	10.38	287.22172	C16H30O4
Hydroxykynurenine	2.87	225.08706	C10H12N2O4
Phenylacetylglycine	7.47	194.08151	C10H11NO3
L-Alanine	7.01	90.05495	C3H7NO2
Salicin	5.93	287.10925	C13H18O7
(+)-(S)-Carvone	10.18	151.11166	C10H14O
3,4-Dihydroxymandelic acid	3.89	185.04215	C8H8O5
7-Methylguanosine	12.65	299.12521	C11H16N5O5
Pyrrole-2-carboxylic acid	4.89	112.03917	C5H5NO2
Benzocaine	8.94	166.08716	C9H11NO2
5-Dodecenoic acid	9.41	199.16908	C12H22O2
Alpha-Aspartyl-lysine	12.43	262.14246	C10H19N3O5
METABOLITES_END
#END