#METABOLOMICS WORKBENCH SIMR_Core_Facility_20230608_001250 DATATRACK_ID:4070 STUDY_ID:ST002730 ANALYSIS_ID:AN004427 PROJECT_ID:PR001694
VERSION             	1
CREATED_ON             	June 8, 2023, 9:12 am
#PROJECT
PR:PROJECT_TITLE                 	Multi-Omics profiling of Candida albicans from agar plate and suspension media
PR:PROJECT_TYPE                  	LC-MS/MS
PR:PROJECT_SUMMARY               	Candida albicans is an opportunistic pathogen that is a significant challenge to
PR:PROJECT_SUMMARY               	healthcare facilities worldwide, commonly found in the human gastrointestinal,
PR:PROJECT_SUMMARY               	respiratory, and genitourinary systems. Morphological transition allows yeast
PR:PROJECT_SUMMARY               	cells to diffuse through bloodstream to colonize internal organs, whilst
PR:PROJECT_SUMMARY               	filamentous forms is related to penetration of host mucosa and epidermal
PR:PROJECT_SUMMARY               	surfaces. With the help of novel analytical techniques and instruments developed
PR:PROJECT_SUMMARY               	in the past years, which enabled accurate, simultaneous detection and
PR:PROJECT_SUMMARY               	quantification of proteins and metabolites. We investigated and compared the
PR:PROJECT_SUMMARY               	proteome and metabolome of C. albicans grown on agar plate verses suspension
PR:PROJECT_SUMMARY               	culture to gain insight into the different environmental adaptation and response
PR:PROJECT_SUMMARY               	to stress. Multi-omics (proteomics & metabolomics) analyses were performed using
PR:PROJECT_SUMMARY               	a high-resolution timsTOF mass spectrometer. From the findings reported in this
PR:PROJECT_SUMMARY               	experiment it is worth highlighting that ease of nutritional access in
PR:PROJECT_SUMMARY               	suspension media favours core growth metabolism and increased translation, while
PR:PROJECT_SUMMARY               	impeded access in solid media favours more diverse metabolic pathways. Core
PR:PROJECT_SUMMARY               	growth and replication machinery are enhanced in suspension media, with several
PR:PROJECT_SUMMARY               	terms related to protein translation and core metabolism increased in this
PR:PROJECT_SUMMARY               	media. In contrast, pathogenic cell wall proteins and proteins related to cell
PR:PROJECT_SUMMARY               	surface were increased in cells grown on solid media.
PR:INSTITUTE                     	University of Sharjah
PR:DEPARTMENT                    	Research institute of medical and health science
PR:LABORATORY                    	Biomarker Discovery Group
PR:LAST_NAME                     	Facility
PR:FIRST_NAME                    	Core
PR:ADDRESS                       	M32, SIMR, College of Pharmacy, Health Sciences, University of Sharjah, Sharjah,
PR:ADDRESS                       	UAE, Sharjah, 000, United Arab Emirates
PR:EMAIL                         	tims-tof@sharjah.ac.ae
PR:PHONE                         	+971 6 5057656
#STUDY
ST:STUDY_TITLE                   	Multi-Omics profiling of Candida albicans from agar plate and suspension media
ST:STUDY_SUMMARY                 	Candida albicans is an opportunistic pathogen that is a significant challenge to
ST:STUDY_SUMMARY                 	healthcare facilities worldwide, commonly found in the human gastrointestinal,
ST:STUDY_SUMMARY                 	respiratory, and genitourinary systems. Morphological transition allows yeast
ST:STUDY_SUMMARY                 	cells to diffuse through bloodstream to colonize internal organs, whilst
ST:STUDY_SUMMARY                 	filamentous forms is related to penetration of host mucosa and epidermal
ST:STUDY_SUMMARY                 	surfaces. With the help of novel analytical techniques and instruments developed
ST:STUDY_SUMMARY                 	in the past years, which enabled accurate, simultaneous detection and
ST:STUDY_SUMMARY                 	quantification of proteins and metabolites. We investigated and compared the
ST:STUDY_SUMMARY                 	proteome and metabolome of C. albicans grown on agar plate verses suspension
ST:STUDY_SUMMARY                 	culture to gain insight into the different environmental adaptation and response
ST:STUDY_SUMMARY                 	to stress. Multi-omics (proteomics & metabolomics) analyses were performed using
ST:STUDY_SUMMARY                 	a high-resolution timsTOF mass spectrometer. From the findings reported in this
ST:STUDY_SUMMARY                 	experiment it is worth highlighting that ease of nutritional access in
ST:STUDY_SUMMARY                 	suspension media favours core growth metabolism and increased translation, while
ST:STUDY_SUMMARY                 	impeded access in solid media favours more diverse metabolic pathways. Core
ST:STUDY_SUMMARY                 	growth and replication machinery are enhanced in suspension media, with several
ST:STUDY_SUMMARY                 	terms related to protein translation and core metabolism increased in this
ST:STUDY_SUMMARY                 	media. In contrast, pathogenic cell wall proteins and proteins related to cell
ST:STUDY_SUMMARY                 	surface were increased in cells grown on solid media.
ST:INSTITUTE                     	University of Sharjah
ST:DEPARTMENT                    	Research institute of medical and health science
ST:LABORATORY                    	Biomarker Discovery Group
ST:LAST_NAME                     	Facility
ST:FIRST_NAME                    	Core
ST:ADDRESS                       	M32, SIMR, College of Pharmacy, Health Sciences, University of Sharjah, Sharjah,
ST:ADDRESS                       	UAE, Sharjah, 000, United Arab Emirates
ST:EMAIL                         	tims-tof@sharjah.ac.ae
ST:STUDY_TYPE                    	LC/MS/MS
ST:PHONE                         	+971 6 5057656
#SUBJECT
SU:SUBJECT_TYPE                  	Yeast
SU:SUBJECT_SPECIES               	Candida albicans
SU:TAXONOMY_ID                   	5476
#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           	-	Liquid Media 1-01-4784	Treatment:Liquid Media	RAW_FILE_NAME=Liquid Media 1-01-4784.d
SUBJECT_SAMPLE_FACTORS           	-	Liquid Media 1-02-4785	Treatment:Liquid Media	RAW_FILE_NAME=Liquid Media 1-02-4785.d
SUBJECT_SAMPLE_FACTORS           	-	Liquid Media 2-01-4786	Treatment:Liquid Media	RAW_FILE_NAME=Liquid Media 2-01-4786.d
SUBJECT_SAMPLE_FACTORS           	-	Liquid Media 2-02-4787	Treatment:Liquid Media	RAW_FILE_NAME=Liquid Media 2-02-4787.d
SUBJECT_SAMPLE_FACTORS           	-	Liquid Media 3-01-4788	Treatment:Liquid Media	RAW_FILE_NAME=Liquid Media 3-01-4788.d
SUBJECT_SAMPLE_FACTORS           	-	Liquid Media 3-02-4789	Treatment:Liquid Media	RAW_FILE_NAME=Liquid Media 3-02-4789.d
SUBJECT_SAMPLE_FACTORS           	-	Solid Media 1-01-4790	Treatment:Solid Media	RAW_FILE_NAME=Solid Media 1-01-4790.d
SUBJECT_SAMPLE_FACTORS           	-	Solid Media 1-02-4791	Treatment:Solid Media	RAW_FILE_NAME=Solid Media 1-02-4791.d
SUBJECT_SAMPLE_FACTORS           	-	Solid Media 4-01-4796	Treatment:Solid Media	RAW_FILE_NAME=Solid Media 4-01-4796.d
SUBJECT_SAMPLE_FACTORS           	-	Solid Media 4-02-4797	Treatment:Solid Media	RAW_FILE_NAME=Solid Media 4-02-4797.d
SUBJECT_SAMPLE_FACTORS           	-	Solid Media 5-01-4798	Treatment:Solid Media	RAW_FILE_NAME=Solid Media 5-01-4798.d
SUBJECT_SAMPLE_FACTORS           	-	Solid Media 5-02-4799	Treatment:Solid Media	RAW_FILE_NAME=Solid Media 5-02-4799.d
#COLLECTION
CO:COLLECTION_SUMMARY            	In this study, WT Candida albicans strain DK318 was used and cultured in two
CO:COLLECTION_SUMMARY            	different types of growth media, broth (liquid medium) and agar plate (solid
CO:COLLECTION_SUMMARY            	medium). Yeast Potato Dextrose agar (YPD) and YPD broth (HiMedia, India) were
CO:COLLECTION_SUMMARY            	used for growing the strain. Briefly, a pure culture of Candida albicans was
CO:COLLECTION_SUMMARY            	started from a single isolated colony in YPD agar and incubated 24 hrs at 37ºC
CO:COLLECTION_SUMMARY            	for 200 rpm. For the liquid culture, 100ml of YPD broth was used to start a
CO:COLLECTION_SUMMARY            	culture and incubated 24 hrs at 37ºC for 200 rpm.
CO:SAMPLE_TYPE                   	Yeast cells
#TREATMENT
TR:TREATMENT_SUMMARY             	Collect all the yeast growth from agar plate using sterile loop in a pre-weighed
TR:TREATMENT_SUMMARY             	tube. Suspension broth was centrifuge at 4000 rpm for 10 minutes to collect the
TR:TREATMENT_SUMMARY             	biomass in a pre-weighed tube. Later, the pellets were washed to remove the
TR:TREATMENT_SUMMARY             	culture media using Phosphate Buffer Saline (PBS) then air dried to measure the
TR:TREATMENT_SUMMARY             	biomass.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	The extraction method started by adding add 400 µl of protease inhibitor
SP:SAMPLEPREP_SUMMARY            	(dissolved in lysis buffer) to each pellet. Then were mixed and incubated for 10
SP:SAMPLEPREP_SUMMARY            	minutes in room temperature, vortex each sample for 30 seconds. Cell lysates
SP:SAMPLEPREP_SUMMARY            	then were sonicated using COPLEY sonicator (Qsonica, Newtown, CT, USA) at 30%
SP:SAMPLEPREP_SUMMARY            	AMP for 30 seconds for 3 rounds until pellets dissolved homogenously. The
SP:SAMPLEPREP_SUMMARY            	samples were transferred to a new Eppendorf tube then centrifuge at 14000 rpm
SP:SAMPLEPREP_SUMMARY            	for 5 minutes. The supernatants, which contain the proteins and metabolites,
SP:SAMPLEPREP_SUMMARY            	were transferred to a new Eppendorf. Afterwards, 400µl of methanol were added
SP:SAMPLEPREP_SUMMARY            	to the transferred supernatant, followed by 300 µl of chloroform, then
SP:SAMPLEPREP_SUMMARY            	vortexed. Centrifuged again at 14000 rpm for 5 minutes to get eventually an
SP:SAMPLEPREP_SUMMARY            	upper layer (contains metabolites), an interphase of white disk (proteins) and
SP:SAMPLEPREP_SUMMARY            	lower layer. The supernatants that contained the metabolites were transferred
SP:SAMPLEPREP_SUMMARY            	carefully to a new tube, without disturbing the white disk. The interphase and
SP:SAMPLEPREP_SUMMARY            	the lower phase were mixed with 300µl of methanol. Vortexed well then
SP:SAMPLEPREP_SUMMARY            	centrifuged for 5 minutes at 14000 RPM and the new supernatants were added to
SP:SAMPLEPREP_SUMMARY            	the previously collected one. Later, the metabolites were completely dried using
SP:SAMPLEPREP_SUMMARY            	EZ-2 Plus (GeneVac, Ipswich, UK) at 45 ºC. After that, the samples were
SP:SAMPLEPREP_SUMMARY            	reconstituted in 200 µl of 0.1% Formic acid with water v/v. Finally, samples
SP:SAMPLEPREP_SUMMARY            	were filtered using 0.22µm filters and transferred into micro-insert to be
SP:SAMPLEPREP_SUMMARY            	analysed by TIMS-TOF MS.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	10 µL aliquot of the sample was injected and the separation was performed on a
CH:CHROMATOGRAPHY_SUMMARY        	Hamilton® Intensity Solo C18 column (2.1 × 100 mm, 1.8 µm) (Bruker Daltonik)
CH:CHROMATOGRAPHY_SUMMARY        	in a column oven temperature set at 35 ◦C , using solvent A (0.1% formic acid
CH:CHROMATOGRAPHY_SUMMARY        	in deionized Water) and solvent B (0.1% formic acid in acetonitrile) with the
CH:CHROMATOGRAPHY_SUMMARY        	following gradient elution mode: 0 to 2 min, 1% B; 2 to 17 min, 1–99% B; 17 to
CH:CHROMATOGRAPHY_SUMMARY        	20 min, 99% B; 20 to 20.1 min, 99–1% B; 20.1 to 30 min, 1% B. The flow rate
CH:CHROMATOGRAPHY_SUMMARY        	was 0.25 mL/min from 0 to 20 min, 0.35 mL/min from 20 min to 28.3 min, and 0.25
CH:CHROMATOGRAPHY_SUMMARY        	mL/min from 28.3 to 30 min.
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Bruker timsTOF
CH:COLUMN_NAME                   	Hamilton Intensity Solo 2 C18
CH:SOLVENT_A                     	100% water; 0.1% formic acid
CH:SOLVENT_B                     	100% acetonitrile; 0.1% formic acid
CH:FLOW_GRADIENT                 	gradient elution mode: 0 to 2 min, 1% B; 2 to 17 min, 1–99% B; 17 to 20 min,
CH:FLOW_GRADIENT                 	99% B; 20 to 20.1 min, 99–1% B; 20.1 to 30 min, 1% B
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                   	The ESI source conditions for every injection were as follows: the drying gas
MS:MS_COMMENTS                   	flow rate was 10.0 L/min at a temp of 220 ◦C; the capillary voltage was set at
MS:MS_COMMENTS                   	4500 V; the End Plate offset was set at 500 V; the nebulizer pressure of 2.2
MS:MS_COMMENTS                   	bar. The acquisition involved two segments; auto MS scan, which ranged from 0 to
MS:MS_COMMENTS                   	0.3 min for the calibrant sodium formate, and auto MS/MS scan with CID
MS:MS_COMMENTS                   	acquisition, which included fragmentation and ranged from 0.3 to 30 min. The
MS:MS_COMMENTS                   	acquisition in both segments was performed using the positive mode at 12 Hz. The
MS:MS_COMMENTS                   	automatic in-run mass scan range was from 20 to 1300 m/z, the width of the
MS:MS_COMMENTS                   	precursor ion was ±0.5, the number of precursors was 3, the cycle time was 0.5
MS:MS_COMMENTS                   	sec., and the threshold was 400 cts. Active exclusion was excluded after 3
MS:MS_COMMENTS                   	spectra and released after 0.2 min. For MS2 acquisition the data dependent
MS:MS_COMMENTS                   	acquisition (DDA) was used, and the collision energy stepping fluctuated between
MS:MS_COMMENTS                   	100 and 250% set at 20 eV. m/z measurements were externally calibrated using 10
MS:MS_COMMENTS                   	mM of sodium formate before sample analysis. In addition, sodium formate
MS:MS_COMMENTS                   	solution was injected at the beginning of each sample run and used for internal
MS:MS_COMMENTS                   	calibration during data processing.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	AU
MS_METABOLITE_DATA_START
Samples	Liquid Media 1-01-4784	Liquid Media 1-02-4785	Liquid Media 2-01-4786	Liquid Media 2-02-4787	Liquid Media 3-01-4788	Liquid Media 3-02-4789	Solid Media 1-01-4790	Solid Media 1-02-4791	Solid Media 4-01-4796	Solid Media 4-02-4797	Solid Media 5-01-4798	Solid Media 5-02-4799
Factors	Treatment:Liquid Media	Treatment:Liquid Media	Treatment:Liquid Media	Treatment:Liquid Media	Treatment:Liquid Media	Treatment:Liquid Media	Treatment:Solid Media	Treatment:Solid Media	Treatment:Solid Media	Treatment:Solid Media	Treatment:Solid Media	Treatment:Solid Media
(R)-Lipoic acid	1416	1463	1610	1385	1634	1869	6094	5917	3265	4058	2526	2456
1,11-Undecanedicarboxylic acid	4249	4373	4298	4336	369	283	196	0	0	514	3811	3200
1,3,5-Trimethoxybenzene	18743	19589	17626	16816	19220	19699	44282	43448	229601	227790	187849	168676
1,3,7-Trimethyluric acid	61836	58256	73017	73421	98263	102210	34598	34119	1037	1105	38148	32978
1,3-Dimethyluracil	2132	2256	2122	1777	3040	3482	4256	4549	3632	3672	2524	2738
2,3-Diaminopropionic acid	46904	47809	49324	45299	68787	69497	176168	182686	210371	239854	183266	166056
2,4-Diaminobutyric acid	61696	75370	77882	80406	100646	113543	77651	91797	3450	3386	79335	73056
2,5-Furandicarboxylic acid	2266	2298	1710	1651	0	1491	3749	2739	4497	4293	3036	3744
2-Aminobenzoic acid	1696	1221	2695	2777	5232	4233	10524	12755	973	480	4164	4444
2-Furoylglycine	1569	1653	1534	1840	1356	1502	4436	5139	5674	5859	4130	3434
2-Hydroxycaproic acid	89736	86835	87090	89537	80259	80172	67953	73122	2368	2147	79810	74366
2-Hydroxyphenethylamine	6620	7276	6442	6091	9260	8749	45483	45043	15290	19122	15125	13994
2-Phenylaminoadenosine	1186	754	963	839	0	2135	1929	1813	1130	1156	1280	1120
2-Phenylbutyric acid	20671	20917	20724	20748	17836	17815	15571	15472	22473	23970	21606	20746
2-Pyrrolidinone	10753	13014	13851	13498	15724	17554	19676	18678	28064	30494	21091	19366
3,4-Dihydroxyphenylglycol	5691	2759	7285	9781	6195	3719	9249	6769	16876	4861	17895	10374
3,5-Dimethoxyphenol	986	1538	935	1122	779	956	2050	1889	2180	3299	311	1012
3-Aminoisobutanoic acid	446735	433178	441151	434407	369911	432795	303243	309870	632146	655810	345279	341062
3-Cresotinic acid	1560	1414	2823	1829	1417	1721	2778	2907	8250	10539	3884	3532
3-Hexenedioic acid	11084	11117	11716	11319	7228	1744	5827	920	858	1498	675	11494
3-Methylindole	7652	8785	8202	8901	8974	9367	8420	8428	12941	12974	9469	8848
3-Nitrotyrosine	186	146	505	200	417	591	2291	1985	2352	736	463	1414
3a,6b,7b-Trihydroxy-5b-cholanoic acid	10567	9851	9209	9792	10389	9146	5686	5315	15133	16707	11103	10812
4-Aminohippuric acid	19043	457	29375	18138	23971	29749	22707	24324	34728	74184	66850	21368
4-Aminophenol	4687	6316	5584	4949	4995	4324	5918	5987	6520	6501	7123	5984
4-Ethylbenzoic acid	12451	14980	19737	18467	10962	11536	9198	9696	2936	2886	13302	11374
4-Hydroxycyclohexylcarboxylic acid	852	510	564	794	561	287	2224	1977	1947	1730	1248	1108
4-Hydroxyproline	2761	2679	3165	2625	2240	3215	2891	2334	3150	3716	2455	2566
4-Pyridoxic acid	745	953	0	1226	1156	1145	1118	1267	1924	2604	0	1248
5'-Methylthioadenosine	34700	35529	27852	26571	13102	14870	101636	110867	358390	387571	244340	224612
5-Hydroxy-L-tryptophan	12642	12329	11842	12543	11810	13305	11910	13244	32650	33749	24315	23130
5-Hydroxyindoleacetic acid	1438	1328	2418	1714	4595	4442	1802	1827	3753	4828	4762	4940
5-Hydroxymethyl-4-methyluracil	9513	10297	7980	8059	9420	9680	15218	15656	9513	10656	7394	7774
5-Hydroxytryptophol	2231	2230	2309	2194	2834	2898	10933	9204	5081	5624	5560	4336
5-Methoxytryptophan	3859	3626	2971	3440	3313	3187	3379	3533	4133	3921	2859	2922
5-Methoxytryptophol	6142	5951	6854	5769	10710	10025	10070	11302	10391	12272	7811	7272
7-Methylguanosine	1477	1627	1494	1729	1550	1696	2616	2281	2084	1172	1803	2052
Acetic acid	2336	2347	2736	2649	2192	2746	1440	1708	2665	2714	1569	1784
Acrylamide	7231	6467	6180	7357	6412	6648	11220	10224	14773	19465	13737	7092
Adenine	12059	14195	11119	9992	6930	6786	49219	47998	172474	192583	122376	122000
Adenosine monophosphate	208981	232754	206960	187920	125561	118441	177788	160339	523035	478654	206681	675540
Adenylsuccinic acid	3110	3610	3451	3295	2286	2189	52479	56834	57086	63182	55068	49370
Adipic acid	3879	4464	4333	4351	4313	4202	2954	3379	5448	6168	3482	3164
ADP	17708	18758	19160	18004	20314	24607	59865	52329	39515	47003	75340	7996
All-trans-retinoic acid	820	993	1094	768	740	985	1270	821	2384	2032	1334	1064
Alpha-Aspartyl-lysine	8553	6432	6485	5856	8520	7452	7257	7011	10506	10569	9082	7736
Aminoadipic acid	2231	2422	2183	2279	2498	2683	2683	2556	5176	5563	3809	3906
Androstenedione	36008	35821	37597	35968	29620	30734	34390	30999	50375	59325	43510	38530
Androsterone	28058	29551	28358	27868	25381	27817	24474	25078	2646	3101	26424	24446
Anserine	17040	12927	13677	11341	9823	10924	9208	8959	16678	18064	12474	9672
Aspartame	1757	1474	0	2025	1532	1856	4064	4492	3204	4028	2647	2214
Asymmetric dimethylarginine	12151	15514	13204	14376	15403	17478	51504	50691	38825	46146	34208	28884
Azelaic acid	6795	6729	6939	7602	6289	6317	32233	30200	9443	8416	7444	7952
Benzocaine	6500	7143	7440	6387	9293	8450	13982	15293	11658	14251	9482	9624
Benzoic acid	5967	2586	2255	2503	2686	2289	0	7668	6686	7784	0	5414
Biotin	10516	11026	10378	9501	12677	11055	13240	14162	17300	17963	13766	14432
Carnosine	2772	3054	2795	3077	4019	1093	3359	2884	4461	4629	3616	3114
Chlorpheniramine	1755	1545	1614	1716	1084	1439	2724	2363	2920	3339	2634	2810
Cinnamic acid	34457	34354	37000	38862	48117	46636	32748	31939	66542	70643	47524	43064
Citicoline	1876	2247	2318	1807	2138	2637	2718	2297	6616	6887	5301	5132
Coproporphyrin I	425	355	619	839	0	1356	10593	13150	0	282	1179	0
Cytidine	686	0	0	913	0	4932	19223	19992	9207	4636	5458	0
Cytidine monophosphate	0	0	1675	0	2434	3105	8786	7746	21056	22882	8919	0
Cytosine	25308	28993	29371	26067	43422	0	38948	37457	0	17792	10528	17014
D-Alanine	2371	2695	3046	2416	3476	3556	12739	12821	15481	16072	11307	11202
D-Lactic acid	1420	1678	1531	1620	1607	1909	2394	1486	1621	3306	1367	1250
Deoxycytidine	20150	21187	15319	16544	7120	7121	7212	7038	14897	16502	15388	14368
Deoxyguanosine	146490	242	338	119471	203624	174367	25837	39642	998894	0	558	233494
Deoxyinosine	3298	3145	4096	3877	4407	4872	2204	2462	4318	5301	2442	0
Dextromethorphan	1744	1828	1549	1150	1617	1234	993	1347	2020	2291	1586	1724
Diacetyl	6804	7662	5880	6352	6501	5849	5801	5652	7337	7556	7421	5232
Digoxin	12861	6784	6666	5552	4532	6216	5029	4588	2492	2523	6233	6378
Dihydrothymine	5847	7737	8257	3895	8879	7731	7714	7707	11134	10404	7269	5014
Dimethyl sulfone	180	244	473	555	573	1616	2418	1380	1577	2308	1219	262
Dimethylprotoporphyrin IX dimethyl ester	2415	2691	2266	2122	2528	3006	2299	2310	3711	4045	2484	2308
DL-2-aminooctanoic acid	11621	12622	10503	10129	10631	12031	18962	18742	37278	0	26739	20860
Doxylamine	2121	2349	2202	2016	2973	2525	2748	2603	3156	3507	2615	2234
Ethanolamine	26535	25970	21870	23342	20043	23002	26959	26184	12947	10576	20068	20134
Flavin mononucleotide	4218	3905	2932	3249	2382	2194	3720	3262	4063	3867	2422	2734
Gluconolactone	16806	11214	13308	18047	869	1099	20709	19851	6568	6195	34191	47822
Glycerol	49262	65204	47561	37464	52632	72039	42676	41906	71249	72431	48614	48450
Glycerophosphocholine	100358	102058	99211	95870	99609	107135	82469	95428	237385	272240	182037	158206
Glycyl-L-leucine	2463	2719	2185	0	2546	2917	13058	13088	16256	17217	11866	9804
Glycylproline	5825	5680	6485	5765	8008	8300	20392	19545	15347	15991	11249	12122
Guaifenesin	3223	0	3109	3368	2913	2972	4190	0	20096	20705	12749	13382
Guanine	17106	10547	13152	24003	19635	15643	8139	0	60715	92527	61276	37592
Guanosine	2991	237	0	2907	3557	3288	21387	19996	20584	24007	16438	11882
Guanosine 5'-diphosphate	11395	11172	10330	10268	9027	9644	8612	8674	6265	0	14035	7608
Guanosine monophosphate	12550	10607	13361	10995	11183	13158	12441	13117	9287	11160	7083	6032
Homo-L-arginine	1565	1782	1198	1677	1502	1382	5017	4989	3791	4707	3834	3192
Homocitrulline	2818	2943	3244	2733	2923	3248	4622	6980	5109	5698	3616	4992
Homogentisic acid	1034	1292	1442	1203	1267	1234	1810	1722	2997	3299	2686	2458
Hydroquinone	2060	1722	2035	2238	2086	2316	1436	1683	1851	2164	1450	642
Hydroxykynurenine	10262	10261	8095	7955	11006	11025	3941	3856	12749	14070	8106	6692
Hypoxanthine	2077	95	4137	2655	1417	2327	25853	25511	59933	71624	43462	32498
Imidazole	662	754	773	583	1667	1886	2616	3829	1624	2227	1067	490
Indole	6769	7187	7305	8248	9964	10810	8391	9627	5017	6800	14054	11912
Indole-3-carbinol	855	1033	231	304	1127	1095	7344	6280	1417	1152	2388	1658
Indole-3-carboxylic acid	2441	3220	2791	3758	4361	4020	1086	1053	0	417	1463	1274
Indoleacetic acid	5272	6128	6254	6693	9022	9629	5951	5777	4956	4465	5602	4664
Indoleacrylic acid	448602	451400	465174	456825	507880	533937	460469	482564	678595	760374	521791	495260
Indolelactic acid	1100	886	1115	635	2094	2082	7344	7602	0	9151	4578	5330
Inosine	383	397	606	400	723	403	1242	1211	12998	28609	1494	1294
Isobutyric acid	28084	31648	25475	24788	27121	25198	27762	23207	2365	3007	23127	20624
Isopropyl alcohol	2294	3313	3098	1572	2123	1683	2214	1866	3067	5352	2255	2402
Kynurenic acid	4153	4007	3547	3399	4159	3904	4329	5313	6402	7068	5114	5492
L-Acetylcarnitine	1657	1695	1880	1507	1663	1822	2238	1852	3287	2882	2230	2076
L-Arginine	22065	21686	19589	18973	22195	25902	39872	36517	65533	64811	43056	40326
L-Aspartyl-L-phenylalanine	12714	12134	12444	11569	10002	9213	24450	21739	13997	13623	10249	9498
L-Carnitine	12254	13938	9054	9022	7197	7927	17197	17642	26941	34263	20506	20354
L-Glutamic acid	25656	29179	24293	25565	30120	29494	86315	89770	95347	107138	64749	60106
L-Glutamine	7663	7028	6854	6206	6011	5647	4802	4471	12124	9944	6462	6052
L-Histidine	3574	3267	3314	3840	3271	2871	4169	4081	6529	6538	4889	3228
L-Kynurenine	4646	5246	4575	4721	5686	6159	3264	3888	6204	5442	4495	5370
L-Lysine	9285	9259	11568	11943	13486	13664	10221	9013	15714	15497	8886	10674
L-Methionine	8417	8338	10834	10262	11248	12584	10591	10267	25157	26375	15659	14226
L-Norleucine	7361	6139	5871	6119	8785	8699	14651	17397	13547	13928	7548	8798
L-Phenylalanine	378038	395209	407104	398618	477748	504072	335890	347303	718924	729219	488146	443584
L-Proline	16291	18040	17635	19854	21706	23303	28642	31674	31342	41439	25105	25602
L-Threonine	1882	1820	2438	1772	2207	2833	4998	3063	5779	4834	3063	4658
L-Tryptophan	105382	103284	100751	115663	118508	133765	128259	109134	164170	194703	127617	126070
L-Valine	378106	417576	372258	364698	409709	410403	749774	772463	736786	796429	569273	518102
Loratadine	1273	2019	1560	1561	1846	1620	1909	1913	2457	2684	1932	1846
m-Coumaric acid	236270	4944	4690	205426	365723	418369	417815	513622	449505	10881	0	331652
Maltitol	156060	149816	157412	159888	133908	133858	115454	116203	199626	210257	128128	125584
Mevalonic acid	9243	9228	4529	9794	5276	3027	655	1856	10640	4189	294	5084
N,N-Dimethylaniline	4131	4519	3740	3551	4357	4400	49593	45854	22687	26181	25980	25948
N-Acetyl-D-glucosamine	1017	1354	891	1174	1298	1177	5449	5537	7439	9507	5810	5770
N-Acetyl-L-alanine	10374	9220	8677	8696	8635	8566	7738	7904	12213	12917	7744	7714
N-Acetyl-L-tyrosine	988	767	427	498	846	833	3397	3422	3316	3356	2205	2408
N-Acetylglutamic acid	2597	270	314	2875	2444	2784	8238	10323	6702	14315	10661	5420
N-Acetylneuraminic acid	3254	3107	3026	3249	3107	4012	5330	5516	3204	3262	2353	2434
N-Acetylputrescine	8700	9204	8749	8831	8295	8724	12733	12698	23341	23348	15675	17172
N6-Acetyl-L-lysine	32066	35227	31630	32378	26605	24746	136843	146327	95484	103825	79975	94384
Naproxen	4122	3225	3135	4693	2819	2957	5423	5198	7164	7461	3649	4000
Niacinamide	7593	8648	6050	5800	7416	7250	39791	40818	44994	62073	29250	24344
Nicotinamide ribotide	7694	8169	7485	6807	10839	12074	40064	36804	85789	0	0	44836
Normetanephrine	2362	1762	2026	2305	1796	1894	7835	8210	6421	6585	4172	4420
o-Tyrosine	5682	5498	6597	6865	5763	4727	12098	11788	9660	10939	11805	11146
Oxypurinol	41921	6963	10198	101380	44697	13000	156120	67417	273294	13656	6904	170082
p-Aminobenzoic acid	3471	804	5248	4188	4645	5187	2392	1577	8020	9736	9125	6302
p-Cresol	26989	28022	27658	29257	35441	34632	25718	24180	47512	52364	34631	34780
Pantothenic acid	24416	25915	26177	25206	24123	22601	102244	106658	84451	87642	61624	58056
Paracetamol sulfate	1538	437	608	1494	0	1626	1229	1217	2014	625	458	1256
Phenylacetaldehyde	28315	28787	27218	26545	33487	32920	208371	195055	81819	83191	76382	67682
Phenylacetic acid	3605	3723	3176	3603	2844	3054	2962	3096	8253	5946	3522	4558
Phenylacetylglycine	1547	2088	1584	1213	1740	1624	2143	0	2678	3037	1959	2320
Phenylpropiolic acid	47715	1500	0	38201	68841	82357	77133	0	83267	5224	1957	58744
Phosphocreatine	49606	50085	49629	47067	52444	54099	42565	39523	0	5113	38142	36756
Phosphonoacetate	313	1784	2431	3038	4224	0	3393	3580	7369	5295	4143	5758
Phosphoric acid	3195	2737	3464	3103	3096	3347	3013	3250	4420	4750	2993	3174
Pipecolic acid	38086	39804	38790	34481	48412	48320	109839	116936	106462	120532	78872	79574
Pregnenolone sulfate	8969	8344	8670	8735	16161	14512	10423	11632	641	501	9515	8370
Propanal	1157	1292	1246	1187	1381	1225	1466	1770	3112	3198	1480	2102
Propionic acid	519	3504	5039	5230	4932	7328	6725	5954	9102	9941	5739	5966
Propranolol	4992	2471	6719	4710	3736	3550	4446	3854	6153	5987	5160	4098
Pyridine	167214	184460	183415	154118	278343	318739	217769	209814	280123	286971	194647	95742
Pyrimidine	3427	3898	2873	3047	4313	5421	5045	4814	6057	5120	431	3556
Pyroglutamic acid	87350	42244	46714	106123	85064	66666	140545	101372	191698	87841	32705	130990
Pyrrole-2-carboxylic acid	1229	1164	943	1179	752	1177	1832	1733	1391	625	1171	932
Pyruvaldehyde	1981	2052	2340	1951	1479	1510	1575	1361	3182	4747	2344	2078
Quinaldic acid	3841	4120	4414	2834	1911	2050	1488	1092	4844	5631	7390	7648
Ranitidine	0	2688	2880	2649	2486	3103	5417	5909	3364	3847	2590	2450
Riboflavin	5796	7914	5849	7281	5632	6828	34390	37808	14185	14157	13879	15084
Ribothymidine	2430	171	349	4925	5630	4088	22208	21657	10994	595	171	9038
S-Adenosylhomocysteine	2481	1449	1342	1540	1163	1034	44306	43138	31061	27870	13689	22636
Saccharopine	4238	4071	4250	4923	4280	5058	20695	20809	9433	10730	8867	7860
Salicin	5259	5321	7433	6998	8468	8397	2101	1944	7088	7586	2582	3068
Scopolamine	4080	4437	3943	4406	3988	3814	36778	34881	8240	9897	6333	7374
Sebacic acid	0	687	0	644	1048	905	6133	6956	1570	1458	2778	2714
Serotonin	4457	4426	4721	3410	4776	0	3925	4209	7892	8201	5327	4154
Shikimic acid	30368	35216	36682	31523	34985	34143	98641	98972	57080	74453	49122	47796
Sorbitol	29480	28645	28371	31127	32376	31627	35751	35008	59569	62188	37123	36444
Spermine	12618	20591	25615	21255	18780	18169	9726	11423	17957	21971	24519	22070
Sphinganine	6335	7052	7485	7655	7097	6030	1543	1090	2007	1959	10070	8128
Stearic acid	519	3437	6198	6985	5678	6332	5516	6366	9883	0	525	3390
Succinylacetone	50956	51747	51391	52469	52699	51861	14486	15819	47515	50406	45136	46424
Sulfolithocholic acid	4153	4339	3908	4167	5516	5472	3508	3722	4943	5207	2807	2782
Thymidine	5737	6316	6431	6285	12644	12287	23346	26199	11795	14432	10445	10146
Tiglylglycine	1363	1529	1503	1696	1463	1757	1680	1710	3632	3383	2715	1906
Traumatic acid	8189	8564	7993	8772	6762	7937	7781	6272	14169	17090	6446	6324
Trimethylamine	8371	0	3019	2399	0	12508	0	0	31651	32973	0	1458
Tryptophanol	151872	156323	147835	142589	178472	187195	586860	585293	161828	166544	338466	302814
Umbelliferone	723	738	251	507	611	570	2091	2488	8747	8066	5216	4890
Uracil	2393	401	218	2201	2444	1955	0	12523	18717	9840	0	5080
Urea	12513	12132	13483	12223	11733	10802	7386	9477	9019	9726	10001	7602
Ureidosuccinic acid	8005	7433	7588	7844	7001	6737	9222	8553	8454	6712	10636	10718
Uridine	35914	23109	27970	24114	22375	21854	33282	34768	25968	32748	34481	32348
Uridine 5'-monophosphate	4933	5000	4997	4799	6991	7568	6337	5303	41050	44843	12864	8448
Urocanic acid	1232	1199	1203	976	1098	886	766	889	549	1317	740	1320
Warfarin	1584	137	0	3377	1248	464	4717	3197	4152	501	0	2674
Xanthurenic acid	1041	403	664	1594	915	827	5059	4597	5266	2664	340	4116
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	RT [min]	m/z meas.	M meas.	Ions	MS/MS	Molecular Formula
(R)-Lipoic acid	1.59	207.05116	206.04389	[M+H]+	TRUE	C8H14O2S2
1,11-Undecanedicarboxylic acid	10.23	245.16514	244.15786	[M+H]+	TRUE	C13H24O4
1,3,5-Trimethoxybenzene	8.29	169.07625	168.06897	[M+H]+	TRUE	C9H12O3
1,3,7-Trimethyluric acid	14.4	211.08692	210.07964	[M+H]+	TRUE	C8H10N4O3
1,3-Dimethyluracil	8.27	141.06599	140.05871	[M+H]+	TRUE	C6H8N2O2
2,3-Diaminopropionic acid	7.3	105.07009	104.06281	[M+H]+	TRUE	C3H8N2O2
2,4-Diaminobutyric acid	15.21	119.08544	118.07816	[M+H]+	TRUE	C4H10N2O2
2,5-Furandicarboxylic acid	2.74	157.0109	156.00362	[M+H]+	TRUE	C6H4O5
2-Aminobenzoic acid	7.88	138.05515	137.04788	[M+H]+	TRUE	C7H7NO2
2-Furoylglycine	1.92	170.04283	169.03556	[M+H]+	TRUE	C7H7NO4
2-Hydroxycaproic acid	16.65	133.08597	132.07869	[M+H]+	TRUE	C6H12O3
2-Hydroxyphenethylamine	8.64	138.0915	137.08423	[M+H]+	TRUE	C8H11NO
2-Phenylaminoadenosine	12.82	359.14924	358.14197	[M+H]+	TRUE	C16H18N6O4
2-Phenylbutyric acid	11.73	165.09126	164.08398	[M+H]+	TRUE	C10H12O2
2-Pyrrolidinone	2.09	86.06044	85.05317	[M+H]+	TRUE	C4H7NO
3,4-Dihydroxyphenylglycol	5.3	171.06306	170.05578	[M+H]+	TRUE	C8H10O4
3,5-Dimethoxyphenol	10.12	155.07066	154.06338	[M+H]+	TRUE	C8H10O3
3-Aminoisobutanoic acid	8.42	104.06215	103.05487	[M+H]+	TRUE	C4H9NO2
3-Cresotinic acid	11.27	153.05489	152.04751	[M+H]+, [M-H2O+H]+	TRUE	C8H8O3
3-Hexenedioic acid	3.26	145.04963	144.04235	[M+H]+	TRUE	C6H8O4
3-Methylindole	7.61	132.08092	131.07365	[M+H]+	TRUE	C9H9N
3-Nitrotyrosine	3.99	227.06635	226.05907	[M+H]+	TRUE	C9H10N2O5
3a,6b,7b-Trihydroxy-5b-cholanoic acid	8.77	409.29275	408.28547	[M+H]+	TRUE	C24H40O5
4-Aminohippuric acid	6.1	195.0768	194.06952	[M+H]+	TRUE	C9H10N2O3
4-Aminophenol	3.59	110.06035	109.05307	[M+H]+	TRUE	C6H7NO
4-Ethylbenzoic acid	12.91	151.0755	150.06836	[M+H]+, [M-H2O+H]+	TRUE	C9H10O2
4-Hydroxycyclohexylcarboxylic acid	9.88	145.07604	144.06876	[M+H]+	TRUE	C7H12O3
4-Hydroxyproline	0.79	132.06571	131.05843	[M+H]+	TRUE	C5H9NO3
4-Pyridoxic acid	5.93	184.059	183.05172	[M+H]+	TRUE	C8H9NO4
5'-Methylthioadenosine	7.34	298.09735	297.09007	[M+H]+	TRUE	C11H15N5O3S
5-Hydroxy-L-tryptophan	7	221.09268	220.0854	[M+H]+	TRUE	C11H12N2O3
5-Hydroxyindoleacetic acid	11.38	192.06599	191.05872	[M+H]+	TRUE	C10H9NO3
5-Hydroxymethyl-4-methyluracil	2.29	157.06092	156.05365	[M+H]+	TRUE	C6H8N2O3
5-Hydroxytryptophol	9.25	160.07599	177.07931	[M-H2O+H]+, [M+H]+	TRUE	C10H11NO2
5-Methoxytryptophan	7.95	235.1089	234.10163	[M+H]+	TRUE	C12H14N2O3
5-Methoxytryptophol	9.95	192.1023	191.09503	[M+H]+	TRUE	C11H13NO2
7-Methylguanosine	3.31	299.12867	298.12139	[M+H]+	TRUE	C11H16N5O5
Acetic acid	3.6	61.02885	60.02157	[M+H]+	TRUE	C2H4O2
Acrylamide	2.57	72.04489	71.03762	[M+H]+	TRUE	C3H5NO
Adenine	7.35	136.06191	135.05463	[M+H]+	TRUE	C5H5N5
Adenosine monophosphate	3.53	348.07035	347.06307	[M+H]+	TRUE	C10H14N5O7P
Adenylsuccinic acid	6.4	464.08177	463.07449	[M+H]+	TRUE	C14H18N5O11P
Adipic acid	2.24	129.05452	146.05803	[M-H2O+H]+, [M+H]+	TRUE	C6H10O4
ADP	3	428.03683	427.02955	[M+H]+	TRUE	C10H15N5O10P2
All-trans-retinoic acid	10.31	301.21232	300.20504	[M+H]+	TRUE	C20H28O2
Alpha-Aspartyl-lysine	14.42	262.14411	261.13683	[M+H]+	TRUE	C10H19N3O5
Aminoadipic acid	2.83	162.07613	161.06886	[M+H]+	TRUE	C6H11NO4
Androstenedione	11.01	309.17983	286.19011	[M+Na]+, [M+K]+, [M+H]+	TRUE	C19H26O2
Androsterone	17.92	291.23229	290.22501	[M+H]+	TRUE	C19H30O2
Anserine	12.87	241.12029	240.11302	[M+H]+	TRUE	C10H16N4O3
Aspartame	8.02	295.12945	294.12217	[M+H]+	TRUE	C14H18N2O5
Asymmetric dimethylarginine	2.3	203.15054	202.14327	[M+H]+	TRUE	C8H18N4O2
Azelaic acid	10.45	211.09454	188.10523	[M+Na]+, [M-H2O+H]+	TRUE	C9H16O4
Benzocaine	9.27	166.08659	165.07931	[M+H]+	TRUE	C9H11NO2
Benzoic acid	1.37	62.02405	122.03354	[M+H+H]2+	TRUE	C7H6O2
Biotin	8.7	245.09601	244.08873	[M+H]+	TRUE	C10H16N2O3S
Carnosine	6.83	227.1045	226.09723	[M+H]+	TRUE	C9H14N4O3
Chlorpheniramine	7.84	275.1247	274.11742	[M+H]+	TRUE	C16H19ClN2
Cinnamic acid	6.82	149.05995	148.05267	[M+H]+	TRUE	C9H8O2
Citicoline	2.18	489.11498	488.1077	[M+H]+	TRUE	C14H26N4O11P2
Coproporphyrin I	12.46	328.14166	654.26876	[M+H+H]2+	TRUE	C36H38N4O8
Cytidine	3.36	244.09309	243.08581	[M+H]+	TRUE	C9H13N3O5
Cytidine monophosphate	2.69	324.05949	323.05222	[M+H]+	TRUE	C9H14N3O8P
Cytosine	3.28	112.05044	111.04316	[M+H]+	TRUE	C4H5N3O
D-Alanine	2.08	90.0552	89.04793	[M+H]+	TRUE	C3H7NO2
D-Lactic acid	3.54	91.03943	90.03215	[M+H]+	TRUE	C3H6O3
Deoxycytidine	6.87	228.09957	227.0923	[M+H]+	TRUE	C9H13N3O4
Deoxyguanosine	6.03	268.1041	267.09682	[M+H]+	TRUE	C10H13N5O4
Deoxyinosine	7.29	253.10111	252.09383	[M+H]+	TRUE	C10H12N4O4
Dextromethorphan	9.06	272.2083	271.20102	[M+H]+	TRUE	C18H25NO
Diacetyl	11.97	87.04453	86.03725	[M+H]+	TRUE	C4H6O2
Digoxin	15.1	391.22005	780.42555	[M+H+H]2+	TRUE	C41H64O14
Dihydrothymine	3.44	129.06591	128.05863	[M+H]+	TRUE	C5H8N2O2
Dimethyl sulfone	3.54	95.02424	94.01696	[M+H]+	TRUE	C2H6O2S
Dimethylprotoporphyrin IX dimethyl ester	7.1	591.29804	590.29077	[M+H]+	TRUE	C36H38N4O4
DL-2-aminooctanoic acid	2.98	160.13338	159.1261	[M+H]+	TRUE	C8H17NO2
Doxylamine	7.91	271.17671	270.16943	[M+H]+	TRUE	C17H22N2O
Ethanolamine	15.83	62.06046	61.05319	[M+H]+	TRUE	C2H7NO
Flavin mononucleotide	8.2	457.11293	456.10565	[M+H]+	TRUE	C17H21N4O9P
Gluconolactone	3.57	179.04848	178.04121	[M+H]+	TRUE	C6H10O6
Glycerol	2.26	93.05477	92.0475	[M+H]+	TRUE	C3H8O3
Glycerophosphocholine	2.07	258.11024	257.10296	[M+H]+	TRUE	C8H20NO6P
Glycyl-L-leucine	7.07	189.12382	188.11654	[M+H]+	TRUE	C8H16N2O3
Glycylproline	2.58	173.09235	172.08507	[M+H]+	TRUE	C7H12N2O3
Guaifenesin	8.25	199.08701	198.07974	[M+H]+	TRUE	C10H14O4
Guanine	3.62	152.05686	151.04958	[M+H]+	TRUE	C5H5N5O
Guanosine	6.2	284.0994	283.09212	[M+H]+	TRUE	C10H13N5O5
Guanosine 5'-diphosphate	3.2	444.03172	443.02444	[M+H]+	TRUE	C10H15N5O11P2
Guanosine monophosphate	6.25	364.06578	363.05851	[M+H]+	TRUE	C10H14N5O8P
Homo-L-arginine	2.04	189.13497	188.12769	[M+H]+	TRUE	C7H16N4O2
Homocitrulline	2.31	190.11903	189.11175	[M+H]+	TRUE	C7H15N3O3
Homogentisic acid	1.87	169.05868	168.0514	[M+H]+	TRUE	C8H8O4
Hydroquinone	3.12	111.04398	110.0367	[M+H]+	TRUE	C6H6O2
Hydroxykynurenine	7.99	225.08765	224.08038	[M+H]+	TRUE	C10H12N2O4
Hypoxanthine	6.21	137.04581	136.03853	[M+H]+	TRUE	C5H4N4O
Imidazole	3.39	69.04572	68.03844	[M+H]+	TRUE	C3H4N2
Indole	10.92	118.0651	117.05783	[M+H]+	TRUE	C8H7N
Indole-3-carbinol	9.83	148.07583	147.06855	[M+H]+	TRUE	C9H9NO
Indole-3-carboxylic acid	10.55	162.05531	161.04829	[M+H]+, [M-H2O+H]+	TRUE	C9H7NO2
Indoleacetic acid	10.11	176.07085	175.06357	[M+H]+	TRUE	C10H9NO2
Indoleacrylic acid	7.61	188.07079	187.06352	[M+H]+	TRUE	C11H9NO2
Indolelactic acid	10.2	206.08166	205.07437	[M+H]+, [M+Na]+, [M-H2O+H]+	TRUE	C11H11NO3
Inosine	15.73	269.07872	268.07145	[M+H]+	TRUE	C10H12N4O5
Isobutyric acid	17.97	89.06005	88.05277	[M+H]+	TRUE	C4H8O2
Isopropyl alcohol	0.31	61.0652	60.05792	[M+H]+	TRUE	C3H8O
Kynurenic acid	8.15	190.05036	189.04308	[M+H]+	TRUE	C10H7NO3
L-Acetylcarnitine	7.96	204.12363	203.11635	[M+H]+	TRUE	C9H17NO4
L-Arginine	1.98	175.11913	174.11186	[M+H]+	TRUE	C6H14N4O2
L-Aspartyl-L-phenylalanine	7.81	281.11393	280.10665	[M+H]+	TRUE	C13H16N2O5
L-Carnitine	2.04	162.11263	161.10535	[M+H]+	TRUE	C7H15NO3
L-Glutamic acid	2.11	148.06049	147.05317	[M+H]+, [M-H2O+H]+	TRUE	C5H9NO4
L-Glutamine	12.44	129.06971	146.07334	[M-H2O+H]+, [M+H]+	TRUE	C5H10N2O3
L-Histidine	2	156.07697	155.06969	[M+H]+	TRUE	C6H9N3O2
L-Kynurenine	2.81	209.09257	208.08529	[M+H]+	TRUE	C10H12N2O3
L-Lysine	3.56	147.11295	146.10567	[M+H]+	TRUE	C6H14N2O2
L-Methionine	3.55	150.05808	149.05081	[M+H]+	TRUE	C5H11NO2S
L-Norleucine	8.87	132.10202	131.09474	[M+H]+	TRUE	C6H13NO2
L-Phenylalanine	6.81	166.08632	165.07917	[M+H]+, [M-H2O+H]+	TRUE	C9H11NO2
L-Proline	2.18	116.07056	115.06328	[M+H]+	TRUE	C5H9NO2
L-Threonine	3.64	120.06551	119.05824	[M+H]+	TRUE	C4H9NO3
L-Tryptophan	7.61	205.09754	204.09026	[M+H]+	TRUE	C11H12N2O2
L-Valine	2.03	118.08603	117.07875	[M+H]+	TRUE	C5H11NO2
Loratadine	6.27	383.14666	382.13939	[M+H]+	TRUE	C22H23ClN2O2
m-Coumaric acid	3.85	165.05458	164.0473	[M+H]+	TRUE	C9H8O3
Maltitol	1.99	367.12104	344.13188	[M+Na]+, [M+K]+	TRUE	C12H24O11
Mevalonic acid	3.74	149.08093	148.07366	[M+H]+	TRUE	C6H12O4
N,N-Dimethylaniline	10.79	122.09639	121.08911	[M+H]+	TRUE	C8H11N
N-Acetyl-D-glucosamine	2.71	222.09762	221.09034	[M+H]+	TRUE	C8H15NO6
N-Acetyl-L-alanine	22.16	132.06555	131.05828	[M+H]+	TRUE	C5H9NO3
N-Acetyl-L-tyrosine	8	224.09241	223.08513	[M+H]+	TRUE	C11H13NO4
N-Acetylglutamic acid	3.92	190.07139	189.06411	[M+H]+	TRUE	C7H11NO5
N-Acetylneuraminic acid	2.53	310.11431	309.10703	[M+H]+	TRUE	C11H19NO9
N-Acetylputrescine	2.57	131.11788	130.1106	[M+H]+	TRUE	C6H14N2O
N6-Acetyl-L-lysine	3.19	189.12361	188.11634	[M+H]+	TRUE	C8H16N2O3
Naproxen	3.57	231.09864	230.09136	[M+H]+	TRUE	C14H14O3
Niacinamide	2.82	123.05523	122.04796	[M+H]+	TRUE	C6H6N2O
Nicotinamide ribotide	2.56	335.06401	334.05673	[M+H]+	TRUE	C11H15N2O8P
Normetanephrine	7.1	184.09741	183.09013	[M+H]+	TRUE	C9H13NO3
o-Tyrosine	6.46	182.08155	181.07427	[M+H]+	TRUE	C9H11NO3
Oxypurinol	3.66	153.04079	152.03351	[M+H]+	TRUE	C5H4N4O2
p-Aminobenzoic acid	6.14	138.05446	137.04718	[M+H]+	TRUE	C7H7NO2
p-Cresol	6.81	131.04925	108.05819	[M+Na]+, [M+H]+	TRUE	C7H8O
Pantothenic acid	7.09	220.11849	219.11122	[M+H]+, [M-H2O+H]+	TRUE	C9H17NO5
Paracetamol sulfate	5.3	232.02694	231.01966	[M+H]+	TRUE	C8H9NO5S
Phenylacetaldehyde	8.64	121.06469	120.05742	[M+H]+	TRUE	C8H8O
Phenylacetic acid	12.46	137.05984	136.05256	[M+H]+	TRUE	C8H8O2
Phenylacetylglycine	6.31	194.08159	193.07431	[M+H]+	TRUE	C10H11NO3
Phenylpropiolic acid	3.87	147.04406	146.03678	[M+H]+	TRUE	C9H6O2
Phosphocreatine	14.12	212.0379	211.03064	[M+H]+, [M-H2O+H]+	TRUE	C4H10N3O5P
Phosphonoacetate	1.32	71.00065	139.98676	[M+H+H]2+	TRUE	C2H5O5P
Phosphoric acid	2.26	98.98433	97.97705	[M+H]+	TRUE	H3O4P
Pipecolic acid	3.13	130.08621	129.07893	[M+H]+	TRUE	C6H11NO2
Pregnenolone sulfate	15.21	397.20119	396.19391	[M+H]+	TRUE	C21H32O5S
Propanal	10.69	59.04954	58.04226	[M+H]+	TRUE	C3H6O
Propionic acid	1.15	75.04445	74.03717	[M+H]+	TRUE	C3H6O2
Propranolol	6.24	260.16006	259.15278	[M+H]+	TRUE	C16H21NO2
Pyridine	3.57	80.04992	79.04264	[M+H]+	TRUE	C5H5N
Pyrimidine	3.12	81.04511	80.03784	[M+H]+	TRUE	C4H4N2
Pyroglutamic acid	3.62	130.04987	129.0426	[M+H]+	TRUE	C5H7NO3
Pyrrole-2-carboxylic acid	9.82	112.03926	111.03198	[M+H]+	TRUE	C5H5NO2
Pyruvaldehyde	7.92	73.02875	72.02148	[M+H]+	TRUE	C3H4O2
Quinaldic acid	11.2	174.05831	173.05103	[M+H]+	TRUE	C10H7NO2
Ranitidine	7.02	315.15707	314.14979	[M+H]+	TRUE	C13H22N4O3S
Riboflavin	8.34	377.14626	376.13898	[M+H]+	TRUE	C17H20N4O6
Ribothymidine	5.23	259.09275	258.08547	[M+H]+	TRUE	C10H14N2O6
S-Adenosylhomocysteine	3.58	385.12958	384.122	[M+H]+, [M+H+H]2+	TRUE	C14H20N6O5S
Saccharopine	2.1	277.13985	276.13257	[M+H]+	TRUE	C11H20N2O6
Salicin	7.01	287.10661	286.09931	[M+H]+, [M-H2O+H]+	TRUE	C13H18O7
Scopolamine	7.54	304.15105	303.14377	[M+H]+	TRUE	C17H21NO4
Sebacic acid	10.92	225.10037	202.11113	[M+Na]+, [M+H]+	TRUE	C10H18O4
Serotonin	9.91	177.10064	176.09336	[M+H]+	TRUE	C10H12N2O
Shikimic acid	1.9	175.0579	174.05063	[M+H]+	TRUE	C7H10O5
Sorbitol	2.19	183.08648	182.0792	[M+H]+	TRUE	C6H14O6
Spermine	1.49	203.22338	202.21611	[M+H]+	TRUE	C10H26N4
Sphinganine	14.04	302.30579	301.29851	[M+H]+	TRUE	C18H39NO2
Stearic acid	15.57	285.27941	284.27214	[M+H]+	TRUE	C18H36O2
Succinylacetone	11.1	159.0655	158.0582	[M+H]+, [M+Na]+	TRUE	C7H10O4
Sulfolithocholic acid	7.51	457.26526	456.25798	[M+H]+	TRUE	C24H40O6S
Thymidine	10.37	243.08799	242.08071	[M+H]+	TRUE	C10H14N2O5
Tiglylglycine	22.12	158.08137	157.0741	[M+H]+	TRUE	C7H11NO3
Traumatic acid	10.86	229.14151	228.13423	[M+H]+	TRUE	C12H20O4
Trimethylamine	3.48	60.0812	59.07392	[M+H]+	TRUE	C3H9N
Tryptophanol	11.16	144.08069	161.08409	[M-H2O+H]+, [M+H]+	TRUE	C10H11NO
Umbelliferone	7.34	163.04282	162.03554	[M+H]+	TRUE	C9H6O3
Uracil	3.82	113.03448	112.02721	[M+H]+	TRUE	C4H4N2O2
Urea	11.67	61.04006	60.03279	[M+H]+	TRUE	CH4N2O
Ureidosuccinic acid	14.9	177.05475	176.04747	[M+H]+	TRUE	C5H8N2O5
Uridine	14.89	245.07869	244.07142	[M+H]+	TRUE	C9H12N2O6
Uridine 5'-monophosphate	3.19	325.04341	324.03509	[M+H]+, [M+Na]+	TRUE	C9H13N2O9P
Urocanic acid	0.61	139.05027	138.04299	[M+H]+	TRUE	C6H6N2O2
Warfarin	5.94	309.11174	308.10446	[M+H]+	TRUE	C19H16O4
Xanthurenic acid	3.72	206.04827	205.041	[M+H]+	TRUE	C10H7NO4
METABOLITES_END
#END