#METABOLOMICS WORKBENCH SIMR_Core_Facility_20221222_044148 DATATRACK_ID:3665 STUDY_ID:ST002447 ANALYSIS_ID:AN003988 PROJECT_ID:PR001578
VERSION             	1
CREATED_ON             	January 16, 2023, 11:47 pm
#PROJECT
PR:PROJECT_TITLE                 	Bioactive molecule(s) of gut bacteria of Crocodile (Crocodylus palustris) as
PR:PROJECT_TITLE                 	potential pharmaceuticals
PR:PROJECT_SUMMARY               	Crocodiles thrive in unsanitary conditions, feed on rotten meat, are exposed to
PR:PROJECT_SUMMARY               	heavy metals and are among the very few species to endure the catastrophic
PR:PROJECT_SUMMARY               	Cretaceous-Tertiary extinction event, and yet they can live up to 100 years. We
PR:PROJECT_SUMMARY               	hypothesized that crocodiles have developed mechanisms to achieve such longevity
PR:PROJECT_SUMMARY               	while surviving under stressful conditions. We speculate that their microbial
PR:PROJECT_SUMMARY               	gut flora may produce substances contributing to their “hardiness” and
PR:PROJECT_SUMMARY               	“longevity”. Previously we characterized selected microbial gut bacteria
PR:PROJECT_SUMMARY               	colonizing the gastrointestinal tract of Crocodylus porosus (CP) using 16S rDNA
PR:PROJECT_SUMMARY               	sequencing. Next, bacterial conditioned media containing gut microbial
PR:PROJECT_SUMMARY               	metabolites were prepared. Bioassay-guided testing of selected bacterial
PR:PROJECT_SUMMARY               	conditioned media using LC-TIMS-QTOF MS, revealed the identity of gut microbial
PR:PROJECT_SUMMARY               	metabolites. Among two bacterial conditioned media, i.e., CP27 and 36, the
PR:PROJECT_SUMMARY               	analyses resulted in 141 highly confidently (MS/MS) identified metabolites in
PR:PROJECT_SUMMARY               	both samples. The pairwise comparison of the two samples indicated that 109
PR:PROJECT_SUMMARY               	metabolites change significantly between them (p <0.05). Among abundant
PR:PROJECT_SUMMARY               	metabolites more prevalent in CP36 there were 2-Methyl-4-nitroimidazole,
PR:PROJECT_SUMMARY               	N-Acetyl-L-tyrosine, Acetaminophen, Trans-Ferulic acid, N, N-Dimethylformamide,
PR:PROJECT_SUMMARY               	Pyrocatechol, Cyclohexanone, 3, 4-Dihydrozphenylglycol, Diphenhydramine,
PR:PROJECT_SUMMARY               	Melatonin, Gamma –terpinene. Whereas in CP27 samples the most abundant
PR:PROJECT_SUMMARY               	metabolites were Carbamazepin, deoxyninosine, Cysteamine, Benzylnicotinate,
PR:PROJECT_SUMMARY               	3-phenoxypropionic acid, Indole-3-carbinol, Benzaldehyde, Benzocaine,
PR:PROJECT_SUMMARY               	2-Aminobenzoic acid, 3-Methylindole. Functional enrichment analysis of all
PR:PROJECT_SUMMARY               	identified metabolites with metabolite sets based on drug pathways showed that
PR:PROJECT_SUMMARY               	they were enriched for drug action of top ten pathways associating with
PR:PROJECT_SUMMARY               	enalapril metabolism pathway, diphenhydramine H1-Antihistamine action, enalarpil
PR:PROJECT_SUMMARY               	action pathway, benzocaine action pathway, mepivacaine action pathway,
PR:PROJECT_SUMMARY               	oxybuprocaine action pathways, nifedipine action pathway, propranolol action
PR:PROJECT_SUMMARY               	pathway, acetaminophen metabolism pathway, carbamazepine metabolism pathway.
PR:PROJECT_SUMMARY               	These findings suggest that analyses of crocodile gut bacteria may reveal
PR:PROJECT_SUMMARY               	potential drug leads, intensive future research is needed to realize these
PR:PROJECT_SUMMARY               	expectations.
PR:INSTITUTE                     	Sharjah Institute for Medical Research
PR:LAST_NAME                     	Facility
PR:FIRST_NAME                    	Core
PR:ADDRESS                       	M32, SIMR, College of Pharmacy, Health Sciences, University of Sharjah, 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                   	Bioactive molecule(s) of gut bacteria of Crocodile (Crocodylus palustris) as
ST:STUDY_TITLE                   	potential pharmaceuticals
ST:STUDY_SUMMARY                 	Crocodiles thrive in unsanitary conditions, feed on rotten meat, are exposed to
ST:STUDY_SUMMARY                 	heavy metals and are among the very few species to endure the catastrophic
ST:STUDY_SUMMARY                 	Cretaceous-Tertiary extinction event, and yet they can live up to 100 years. We
ST:STUDY_SUMMARY                 	hypothesized that crocodiles have developed mechanisms to achieve such longevity
ST:STUDY_SUMMARY                 	while surviving under stressful conditions. We speculate that their microbial
ST:STUDY_SUMMARY                 	gut flora may produce substances contributing to their “hardiness” and
ST:STUDY_SUMMARY                 	“longevity”. Previously we characterized selected microbial gut bacteria
ST:STUDY_SUMMARY                 	colonizing the gastrointestinal tract of Crocodylus porosus (CP) using 16S rDNA
ST:STUDY_SUMMARY                 	sequencing. Next, bacterial conditioned media containing gut microbial
ST:STUDY_SUMMARY                 	metabolites were prepared. Bioassay-guided testing of selected bacterial
ST:STUDY_SUMMARY                 	conditioned media using LC-TIMS-QTOF MS, revealed the identity of gut microbial
ST:STUDY_SUMMARY                 	metabolites. Among two bacterial conditioned media, i.e., CP27 and 36, the
ST:STUDY_SUMMARY                 	analyses resulted in 141 highly confidently (MS/MS) identified metabolites in
ST:STUDY_SUMMARY                 	both samples. The pairwise comparison of the two samples indicated that 109
ST:STUDY_SUMMARY                 	metabolites change significantly between them (p <0.05). Among abundant
ST:STUDY_SUMMARY                 	metabolites more prevalent in CP36 there were 2-Methyl-4-nitroimidazole,
ST:STUDY_SUMMARY                 	N-Acetyl-L-tyrosine, Acetaminophen, Trans-Ferulic acid, N, N-Dimethylformamide,
ST:STUDY_SUMMARY                 	Pyrocatechol, Cyclohexanone, 3, 4-Dihydrozphenylglycol, Diphenhydramine,
ST:STUDY_SUMMARY                 	Melatonin, Gamma –terpinene. Whereas in CP27 samples the most abundant
ST:STUDY_SUMMARY                 	metabolites were Carbamazepin, deoxyninosine, Cysteamine, Benzylnicotinate,
ST:STUDY_SUMMARY                 	3-phenoxypropionic acid, Indole-3-carbinol, Benzaldehyde, Benzocaine,
ST:STUDY_SUMMARY                 	2-Aminobenzoic acid, 3-Methylindole. Functional enrichment analysis of all
ST:STUDY_SUMMARY                 	identified metabolites with metabolite sets based on drug pathways showed that
ST:STUDY_SUMMARY                 	they were enriched for drug action of top ten pathways associating with
ST:STUDY_SUMMARY                 	enalapril metabolism pathway, diphenhydramine H1-Antihistamine action, enalarpil
ST:STUDY_SUMMARY                 	action pathway, benzocaine action pathway, mepivacaine action pathway,
ST:STUDY_SUMMARY                 	oxybuprocaine action pathways, nifedipine action pathway, propranolol action
ST:STUDY_SUMMARY                 	pathway, acetaminophen metabolism pathway, carbamazepine metabolism pathway.
ST:STUDY_SUMMARY                 	These findings suggest that analyses of crocodile gut bacteria may reveal
ST:STUDY_SUMMARY                 	potential drug leads, intensive future research is needed to realize these
ST:STUDY_SUMMARY                 	expectations.
ST:INSTITUTE                     	Sharjah Institute for Medical Research
ST:LAST_NAME                     	Facility
ST:FIRST_NAME                    	Core
ST:ADDRESS                       	M32, SIMR, College of Pharmacy, Health Sciences, University of Sharjah, Sharjah,
ST:ADDRESS                       	UAE, Sharjah, 000, United Arab Emirates
ST:EMAIL                         	tims-tof@sharjah.ac.ae
ST:PHONE                         	+971 6 5057656
#SUBJECT
SU:SUBJECT_TYPE                  	Bacteria
SU:SUBJECT_SPECIES               	Pseudomonas aeruginosa
#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           	-	Ad CP36_1_29_1_984	Group:CP36	RAW_FILE_NAME=Ad CP36_1_29_1_984.d
SUBJECT_SAMPLE_FACTORS           	-	Ad CP36_2_29_1_985	Group:CP36	RAW_FILE_NAME=Ad CP36_2_29_1_985.d
SUBJECT_SAMPLE_FACTORS           	-	Ad CP36_3_29_1_986	Group:CP36	RAW_FILE_NAME=Ad CP36_3_29_1_986.d
SUBJECT_SAMPLE_FACTORS           	-	PA CP27_1_25_1_972	Group:CP27	RAW_FILE_NAME=PA CP27_1_25_1_972.d
SUBJECT_SAMPLE_FACTORS           	-	PA CP27_2_25_1_973	Group:CP27	RAW_FILE_NAME=PA CP27_2_25_1_973.d
SUBJECT_SAMPLE_FACTORS           	-	PA CP27_3_25_1_974	Group:CP27	RAW_FILE_NAME=PA CP27_3_25_1_974.d
#COLLECTION
CO:COLLECTION_SUMMARY            	The Department of Wildlife and National Parks (PERHILITAN), Malaysia, allowed
CO:COLLECTION_SUMMARY            	use of crocodile material. Additionally, the use of animals was approved by
CO:COLLECTION_SUMMARY            	Sunway Research Ethics Committee, Sunway University, Malaysia (SUNREC 2019/023).
CO:COLLECTION_SUMMARY            	A convention on international trade in endangered species (CITES) of wild fauna
CO:COLLECTION_SUMMARY            	and flora registered crocodile farm, provided the saltwater crocodile,
CO:COLLECTION_SUMMARY            	Crocodylus porosus. Management of crocodile including anesthesia and dissection
CO:COLLECTION_SUMMARY            	of the internal organs were carried out by qualified personnel at the farm who
CO:COLLECTION_SUMMARY            	routinely perform these procedures. Additionally, we also confirmed that all the
CO:COLLECTION_SUMMARY            	experiments were carried out in agreement with appropriate protocols and
CO:COLLECTION_SUMMARY            	guidelines as formerly defined (Akbar et al., 2019a). The whole gut was removed
CO:COLLECTION_SUMMARY            	aseptically and culturable bacteria were isolated using sterile cotton swabs
CO:COLLECTION_SUMMARY            	(Akbar et al., 2019b). Next, the culture were streaked on blood agar plates. The
CO:COLLECTION_SUMMARY            	plates were incubated for overnight at 37°C with 5% CO2 and 95% humidity.
CO:COLLECTION_SUMMARY            	Several bacterial species were observed and further differentiated based on
CO:COLLECTION_SUMMARY            	their colony shape, appearance, colour and texture blood agar plates. Unlike
CO:COLLECTION_SUMMARY            	bacterial colonies were sub-cultured on nutrient agar plates and incubated for
CO:COLLECTION_SUMMARY            	overnight at 37°C. Finally, bacterial identification was done using
CO:COLLECTION_SUMMARY            	microbiological as well as 16S rRNA gene amplification and sequencing (Akbar et
CO:COLLECTION_SUMMARY            	al., 2019a).
CO:SAMPLE_TYPE                   	Bacterial cells
#TREATMENT
TR:TREATMENT_SUMMARY             	NA
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	A volume of 1 mL of the extraction solvent (methanol +0.1% formic acid) was
SP:SAMPLEPREP_SUMMARY            	added to the cell extract. The cell extract was then vortexed for 2 min to
SP:SAMPLEPREP_SUMMARY            	ensure the quantitative extraction of the metabolites and stored on ice for 1 h,
SP:SAMPLEPREP_SUMMARY            	during which the samples were vortexed every 15 min. After this, the insoluble
SP:SAMPLEPREP_SUMMARY            	cell matrices were collected and transferred to centrifuge tubes, intermittent
SP:SAMPLEPREP_SUMMARY            	ultrasonication using the COPLEY sonicator (QSONICA SONICATOR, USA) under 30%
SP:SAMPLEPREP_SUMMARY            	amplifier and for 30 seconds with an ice bath employed throughout the process.
SP:SAMPLEPREP_SUMMARY            	Following that, cells debris were then centrifuged (15000 rpm, 10 minutes, - 4
SP:SAMPLEPREP_SUMMARY            	°C) and the sample supernatants were collected and transferred to LC vials for
SP:SAMPLEPREP_SUMMARY            	drying in the EZ-2 Plus (GeneVac-Ipswich, UK) at 37 ± 1 °C. Dried samples were
SP:SAMPLEPREP_SUMMARY            	resuspended with 200 µL (water + 0.1% formic acid), and vortexed for 2 min.
SP:SAMPLEPREP_SUMMARY            	Finally, the samples were filtered using hydrophilic Nylon Syringe Filter of
SP:SAMPLEPREP_SUMMARY            	0.45µm pore size and analyzed by Q-TOF MS.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Bruker Elute
CH:COLUMN_NAME                   	Hamilton Intensity Solo 2 C18 (100 x 2.1 mm, 1.8 µm, 90 Å)
CH:SOLVENT_A                     	100% water; 0.1% formic acid
CH:SOLVENT_B                     	100% acetonitrile; 0.1% formic acid
CH:FLOW_GRADIENT                 	1%B to 99%B in 15 min
CH:FLOW_RATE                     	250 uL/min
CH:COLUMN_TEMPERATURE            	35
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Bruker timsTOF
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Samples were chromatographically separated by inline reversed-phase
MS:MS_COMMENTS                   	chromatography using the Elute HPG 1300 pumps and Elute Autosampler (Bruker,
MS:MS_COMMENTS                   	Darmstadt, Germany) with solvent A 0.1% FA in HPLC grade water and solvent B
MS:MS_COMMENTS                   	0.1% FA in ACN. A Hamilton Intensity Solo 2 C18 column (100 mm x 2.1 mm, 1.8 µm
MS:MS_COMMENTS                   	beads) was maintained at 35℃ (metabolomics analyses) For metabolomics, 10 µL
MS:MS_COMMENTS                   	was injected twice for each sample and eluted using a 30-minute gradient as
MS:MS_COMMENTS                   	follows: 1% ACN was held for 2 minutes, ramping to 99% ACN over 15 minutes, held
MS:MS_COMMENTS                   	at 99% ACN for 3 minutes before re-equilibrating to 1% ACN for 10 minutes. Flow
MS:MS_COMMENTS                   	rates were 250 µL/min for elution and 350 µL/min for re-equilibration. The MS
MS:MS_COMMENTS                   	analysis was performed using a TimsTOF (Bruker, Darmstadt, Germany) with Apollo
MS:MS_COMMENTS                   	II electrospray ionization (ESI) source. The drying gas was set to flow at 10
MS:MS_COMMENTS                   	L/min and the drying temperature to 220℃ and the nebulizer pressure to 2.2
MS:MS_COMMENTS                   	bar. The capillary voltage was 4500 V and the end plate offset 500V. For
MS:MS_COMMENTS                   	proteomics, the scan range was 150 – 2200 m/z, and for metabolomics 20-1300
MS:MS_COMMENTS                   	m/z. For metabolomics the collision energy was set to 20 eV, the cycle time to
MS:MS_COMMENTS                   	0.5 seconds with a relative minimum intensity threshold of 400 counts per
MS:MS_COMMENTS                   	thousand and target intensity of 20,000. Sodium formate was injected as an
MS:MS_COMMENTS                   	external calibrant in the first 0.3 minutes of each LC-MS/MS run. MetaboScape®
MS:MS_COMMENTS                   	4.0 software was used for metabolite processing and statistical analysis (Bruker
MS:MS_COMMENTS                   	Daltonics). The following parameters for molecular feature identification and
MS:MS_COMMENTS                   	‘bucketing’ were set in the T-ReX 2D/3D workflow: For peak detection, a
MS:MS_COMMENTS                   	minimum intensity threshold of 1,000 counts is required, as well as a minimum
MS:MS_COMMENTS                   	peak duration of 7 spectra, with feature quantification determine using peak
MS:MS_COMMENTS                   	area. The file masses were recalibrated based on the external calibrant injected
MS:MS_COMMENTS                   	between 0-0.3 min. Only features found in at least three of the twelve samples
MS:MS_COMMENTS                   	(per treatment), with retention time between 0.3 and 25 minutes and m/z between
MS:MS_COMMENTS                   	50 and 1,000 were considered and the MS/MS import method was set to be averaged.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	AU
MS_METABOLITE_DATA_START
Samples	Ad CP36_1_29_1_984	Ad CP36_2_29_1_985	Ad CP36_3_29_1_986	PA CP27_1_25_1_972	PA CP27_2_25_1_973	PA CP27_3_25_1_974
Factors	Group:CP36	Group:CP36	Group:CP36	Group:CP27	Group:CP27	Group:CP27
1,11-Undecanedicarboxylic acid	792	582	940	3726	4246	3784
1,3,5-Trimethoxybenzene	82852	84210	83202	312272	290792	307206
1,3,7-Trimethyluric acid	560	1076	1216	256	524	616
1,3-Dimethyluracil	0	0	0	0	0	0
1,3-Dimethyluric acid	0	0	0	85000	79978	86572
1-Butanol	17642	16898	16232	18238	16210	19140
1-Methyladenosine	0	298	0	1186	1330	1370
1-Methylhistidine	880	780	730	1142	1514	1514
1-Methylnicotinamide	0	0	0	0	0	0
11-Dehydrocorticosterone	0	410	290	0	0	0
11a-Hydroxyprogesterone	4256	4568	4486	1734	1370	1872
12-Hydroxydodecanoic acid	6414	9236	10436	0	650	0
17-Epiestriol	220	306	0	788	758	522
17-Hydroxyprogesterone	1056	984	1058	1008	1456	1340
17a-Ethynylestradiol	644	914	638	2172	1742	2058
2,3-Diaminopropionic acid	7166	5340	5944	364808	138126	154404
2,5-Furandicarboxylic acid	824	720	660	750	816	654
2-Aminobenzoic acid	248	256	170	4968	5132	5700
2-Furoic acid	1234	1564	1346	890	720	742
2-Hydroxy-3-methylbutyric acid	4384	4706	4262	4472	5200	5544
2-Hydroxyadenine	0	748	0	3026	2926	2926
2-Hydroxybutyric acid	3660	5484	2940	3410	4798	3734
2-Hydroxycaproic acid	2436	2372	3036	0	446	272
2-Hydroxyphenethylamine	0	0	0	194386	179562	176062
2-Isopropylmalic acid	2198	2162	0	4334	5520	4220
2-Methyl-4-nitroimidazole	95040	76222	96198	188	390	302
2-Octenoic acid	15790	16908	16014	0	0	0
2-Phenylaminoadenosine	0	0	0	200	0	0
2-Phenylglycine	0	0	0	218	1150	940
2-Pyrrolidinone	278	120	254	1134	882	838
3,4,5-Trimethoxycinnamic acid	3868	4184	3968	502	498	560
3,4-Dihydroxyphenylglycol	6204	5558	6858	0	394	262
3,5-Dimethoxyphenol	130	0	100	2018	2304	1942
3-Hydroxymethylglutaric acid	1648	1348	1426	0	0	0
3-Indolepropionic acid	0	0	0	19196	19940	16846
3-Methoxyphenylacetic acid	4666	4564	3758	5042	7410	6144
3-Methyl-2-oxovaleric acid	2174	2682	2752	422	536	422
3-Methyladipic acid	956	814	1146	0	0	0
3-Methylindole	3482	0	2634	71054	71686	71182
3-Nitrotyrosine	0	226	180	1822	1806	2028
3-Phenoxypropionic acid	506	512	0	31934	46888	40154
4,5-Dihydroorotic acid	2164	2456	2340	13204	12820	15682
4-Aminohippuric acid	1348	0	1282	232	0	296
4-Aminophenol	10804	12572	12208	2606	2428	2050
4-Chlorotestosterone-17-acetate	1270	1924	2626	12506	10316	10254
4-Hydroxycyclohexylcarboxylic acid	0	140	0	0	0	0
5'-Methylthioadenosine	4442	5730	4990	752	684	0
5-Dodecenoic acid	6274	6190	6140	7022	6784	6694
5-Hydroxy-L-tryptophan	4896	5012	4504	0	0	0
5-Hydroxyindoleacetic acid	1774	2314	2236	1392	9030	10958
5-Hydroxytryptophol	15454	14102	12980	215332	236330	213860
5-Methoxytryptamine	2280	2840	2286	6860	6076	5830
5-Methoxytryptophan	2502	2632	1808	12852	11840	12172
5-Methoxytryptophol	718	482	614	4550	4810	6888
5-Phenylvaleric acid	1016	1536	854	1734	2232	2190
6-Dimethylaminopurine	62592	61698	67982	53926	65546	57934
6-Methyladenine	1508	1306	1648	1134	0	0
6-Phosphogluconic acid	724	884	770	186	290	0
7-Hydroxymemantine	150	0	0	80	0	0
7-Methylguanosine	730	698	654	0	0	26468
Acetaminophen	38168	36582	39356	816	1540	550
Acetic acid	128464	134432	135966	133552	134748	128504
Acetylcysteine	0	480	512	504	446	208
Acrylamide	540	532	554	0	712	542
Adenine	8518	7226	7210	3314	2860	3310
Allantoic acid	4726	3610	4962	12404	13710	10846
Alloxan	2972	2718	3278	2360	3012	2750
Allyl isothiocyanate	8078	6886	8446	0	0	0
Alpha-Aspartyl-lysine	316	0	100	4732	4794	4370
Alpha-ketoisovaleric acid	334	338	502	7886	7236	6724
Alpha-N-phenylacetyl-L-glutamine	71632	60778	65984	76446	80174	83948
Alpha-Terpineol	154	126	236	3004	2322	2328
Ambroxol	1808	0	1628	0	184	158
Aminoadipic acid	1162	640	856	0	0	416
Amitriptyline	214	114	0	0	0	0
Aniline	3122	2696	3002	0	0	0
Aspartame	0	0	0	1132	954	842
Asymmetric dimethylarginine	0	252	0	0	0	120
Atropine	2234	3590	2398	0	0	0
Benzaldehyde	172	96	170	7382	6362	5676
Benzalkonium chloride	994	1094	1222	884	826	1256
Benzamide	2804	3012	3092	856	1070	798
Benzatropine	0	0	0	0	0	0
Benzene	1034	1020	0	1360	1686	1610
Benzenebutanoic acid	0	272	80	1950	2152	1942
Benzocaine	1272	1128	1544	55188	51118	49148
Benzoic acid	420	692	588	534	798	0
Benzylnicotinate	182	0	140	22380	26274	23718
Benzylpenicillin	704	876	552	2608	3270	2670
Betaine	9958	6620	6394	874	852	1050
Betamethasone dipropionate	1694	2056	1634	0	266	0
Bezafibrate	262	278	0	2394	1710	700
Bufexamac	404	562	374	596	408	724
Buflomedil	0	0	172	0	0	216
Butanone	3156	2750	2582	3358	3344	4000
Butyl hydroxyanisole	742	782	526	1150	1148	1030
Butylscopolamine	23268	27962	27538	31678	30176	31052
Caffeine	5076	4574	5202	4018	4190	4302
Capsaicin	2110	1894	2180	376	524	350
Captopril	1618	1074	1088	1366	1874	1548
Carbamazepin	348	354	486	236860	240608	237490
Carbidopa	0	0	0	0	0	0
Chinine	606	258	284	1554	1360	1498
Chlorpheniramine	672	758	820	714	458	714
Cimetidin	0	0	0	0	0	0
Cinchocaine	130	0	0	0	0	166
Cinnamaldehyde	656	594	970	2646	2908	2382
Cinnamic acid	4694	4264	4694	704	520	560
Cinnarizine	1048	1472	1320	0	0	0
Cis,cis-Muconic acid	1896	1962	1842	302	348	178
Cis-Aconitic acid	2390	2454	2134	1530	1746	0
Citramalic acid	1428	1592	1566	0	1476	1116
Citric acid	780	1064	662	0	0	0
Citrulline	0	0	198	694	710	712
Clenbuterol	412	0	304	152	0	0
Clomipramine	0	0	0	2158	2634	2500
Cloprostenol	384	0	0	0	0	0
Colchicine	1492	1452	1442	1438	1444	1478
Creatinine	184	0	0	0	0	0
Cyclohexanone	37332	36254	41998	2254	1868	1712
Cysteamine	116	110	190	26830	21444	21426
Cytidine	0	0	0	27868	28940	30648
Cytidine monophosphate	1202	1338	1134	0	0	0
D-Arabitol	0	576	426	0	0	0
D-Glucurono-6,3-lactone	1080	1024	1228	562	606	526
D-Serine	344	128	0	786	754	1184
Daidzein	1664	1516	2040	0	0	0
Dehydroascorbic acid	822	866	1108	980	982	740
Deoxyadenosine	7874	9932	7660	34032	34982	35280
Deoxycholic acid glycine conjugate	1796	0	2218	822	1074	1154
Deoxycytidine	1032	1002	1064	730	860	928
Deoxyguanosine	1718	2058	1990	234	246	156
Deoxyinosine	260	248	0	58970	53714	54152
Deoxyuridine	13044	12712	12396	0	152	0
Dequalinium chloride	5330	4538	3888	4886	1662	2672
Dextromethorphan	6120	5910	6290	0	0	0
Diacetyl	720	590	866	1162	840	1372
Diltiazem	0	0	0	28360	33674	28354
Diphenhydramine	54828	64394	66230	3946	3644	3498
DL-2-aminooctanoic acid	0	420	172	368	358	278
DL-a-glycerophosphate	5830	5778	4984	3414	5444	6004
DL-Homocystine	3252	3354	3224	0	0	0
Dosulepin	2114	2232	1746	1056	810	774
Dropropizine	0	0	0	0	0	0
Elaidic acid	94040	96640	97018	64322	73090	73476
Enalapril	1480	2444	1972	19178	20342	22338
Erythrose	3590	3256	2798	1684	1704	2388
Estradiol	2752	3078	1872	3340	2924	2784
Estrone	0	0	0	94830	109364	84068
Ethambutol	3470	3324	3062	3752	2412	3652
Fluoxetine	0	0	262	2434	2900	0
Galactonic acid	2892	2384	2454	252	1524	1880
Gamma-terpinene	8076	8618	9846	562	576	720
Garamycin	330	1006	552	0	2194	1506
Gluconolactone	11966	15872	14208	21882	26202	25460
Glucosamine	390	0	182	0	0	0
Glutathione	0	0	0	96	0	0
Glycerol	234	1006	194	0	0	0
Glycerophosphocholine	2358	2134	3140	0	0	0
Glycine	0	384	120	0	0	0
Glycyl-L-leucine	0	0	0	0	0	0
Glycylproline	1894	1628	1452	5576	4626	4950
Guaifenesin	1954	1696	1500	7904	7262	7564
Guanidoacetic acid	0	0	0	4886	3476	4298
Guanine	10938	13136	12726	12186	11484	11348
Hematoporphyrin IX	0	0	0	0	0	0
Heptadecanoic acid	1046	0	1314	1078	1220	1358
Hippuric acid	1416	1902	1326	194	244	0
Homatropine	36842	46662	46810	8602	6478	7096
Homocysteine	1706	1634	1866	484	500	810
Homoveratric acid	89000	86574	91312	0	0	0
Hydroxykynurenine	0	0	0	0	0	0
Hyodeoxycholic acid	33978	53672	55456	5366	7224	5948
Hypoxanthine	1882	1814	2284	0	0	0
Indole	7840	6530	8478	7602	9044	9640
Indole-3-carbinol	9284	8250	12610	693740	681338	638750
Indole-3-carboxylic acid	3050	2484	3482	1358	1546	1788
Indoleacrylic acid	12296	11274	13352	2768	3186	0
Inosine	5940	4602	7430	0	0	780
Iso-Valeraldehyde	562	410	256	466	496	524
Isobutyric acid	41920	41052	42432	47714	55830	58712
Isocitric acid	4774	4604	4900	2866	3260	3840
Isoferulic acid	6360	6636	7112	3066	2986	2640
Isoguanine	2886	2524	2426	2624	2858	2238
Isopropyl alcohol	792	938	0	1012	986	916
Isovalerylcarnitine	1956	1838	2238	7398	7012	8502
Isoxanthopterin	0	0	0	10812	16560	14482
Ketamine	200	724	192	3568	3264	3372
Kynurenic acid	3568	2312	3244	266	226	0
L(-)-Nicotine pestanal	0	0	1900	0	792	0
L-Acetylcarnitine	27018	27510	26594	11162	11406	13038
L-Arginine	0	342	270	0	0	278
L-Aspartyl-L-phenylalanine	5290	4646	4060	5242	5584	6046
L-Carnitine	316	594	0	0	0	0
L-Dopa	546	460	490	0	0	0
L-Glutamic acid	3328	3498	3476	1280	1696	1794
L-Glutamine	1018	1364	810	2750	3752	3158
L-Histidine	232	164	128	0	0	0
L-Homocystine	14756	13832	15118	0	0	0
L-Kynurenine	142	286	0	238	0	0
L-Lysine	312	126	204	0	0	0
L-Malic acid	856	0	892	0	1494	1124
L-Methionine	0	0	0	0	0	0
L-Norleucine	572	356	792	0	0	0
L-Phenylalanine	60546	52646	53408	4338	0	4782
L-Proline	1580	1536	1188	190	96	204
L-Tryptophan	8218	7806	7410	1354	1560	1412
L-Valine	184	944	0	232	0	490
Lansoprazole	0	336	0	0	0	0
Levofloxacin	1408	0	0	0	308	0
Linoleic acid	5332	5794	5382	6342	5426	5022
Lipoamide	1118	1562	1208	6722	6352	5902
Lovastatin	842	1006	586	1052	966	758
m-Aminobenzoic acid	0	132	128	886	476	404
m-Coumaric acid	1870	1740	1560	0	0	0
Medroxyprogesterone	1324	1300	1354	1298	1308	1598
Melatonin	47664	49664	48512	2898	3240	2968
Memantine	710	1072	810	2302	1866	1686
Mepivacain	4342	4472	4466	13914	13354	12056
Mesterolone	1504	0	0	0	0	0
Mestranole	0	0	0	0	0	0
Methionine sulfoxide	1200	1342	1226	0	0	0
Methyl propenyl ketone	236	280	404	476	260	404
Methylcysteine	2722	2606	3402	1106	682	1228
Methylhippuric acid	10618	10492	11410	10422	10368	11138
Methylprednisolone succinate	1288	1850	1194	0	0	0
Methyltestosterone	580	0	686	2594	3208	3250
Metoclopramide	0	0	0	1510	1400	1198
Mevalonic acid	1684	1974	1768	8798	6706	7694
Mifepristone	1266	1374	1190	0	752	622
N,N-Dimethylaniline	1504	1070	1200	27932	27318	25296
N,N-Dimethylformamide	108172	115058	126820	4708	4970	5996
N-Acetyl-L-phenylalanine	978	1170	1330	1620	1198	1744
N-Acetyl-L-tyrosine	37272	39868	40116	0	626	572
N-Acetylglutamic acid	520	910	616	3166	0	2776
N-Acetyllactosamine	0	0	0	0	0	0
N-Acetylputrescine	192	270	124	1326	1170	1390
N-Acetylserotonin	1350	1322	1882	5082	4698	5294
N-Formyl-L-methionine	14146	12504	12264	1344	1562	1750
N-Methylnicotinamide	206	0	0	0	0	0
NADH	1532	1860	1506	1522	0	1546
Nalidixid acid	1930	1694	1836	5654	5618	5570
Naphazoline	0	0	0	0	0	0
Naproxen	962	802	802	1482	1170	1228
Naringenin	9092	10892	10368	1090	1190	1260
Neopterin	0	0	230	94740	109408	104850
Neostigmin	0	0	0	3244	2820	4134
Niacinamide	9656	9712	9350	0	0	0
Nicotinic acid diethylamide	362	146	156	0	0	0
Nifedipine	2504	2654	1714	8134	7190	7642
Norepinephrine	320	0	0	4148	4614	4614
Norfenefrine	0	0	0	382838	395712	385184
Normetanephrine	0	0	0	2400	2448	3336
Nortriptyline	0	0	0	0	0	0
Nutriacholic acid	37972	38214	44720	27546	28006	25300
o-Tyrosine	2780	1498	1658	0	0	0
Octadecanedioic acid	6766	6312	7402	5726	6668	6250
Omeprazole	0	0	0	44020	49360	49016
Orotic acid	0	7114	0	0	45918	0
Oxalacetic acid	536	422	572	302	548	412
Oxoglutaric acid	0	248	0	4850	3924	4042
Oxybuprocaine	4108	4260	5340	10998	10572	13114
p-Hydroxyphenylacetic acid	4156	3884	3318	550	644	414
Pantothenic acid	1884	1740	1956	1056	996	1130
Pararosaniline	7614	8192	7200	0	0	0
Paraxanthine	0	366	304	376	0	0
Paromomycin	2038	2182	1482	800	1246	970
PC(16:0/16:0)	0	0	0	4950	2222	0
PC(18:1(9Z)/18:1(9Z))	0	0	108	2048	0	1946
Pentadecanoic acid	778	764	772	624	890	680
Pentobarbital	3294	2830	2426	3766	4184	3282
Perillic acid	31160	32406	27964	45342	44334	51650
Perillyl alcohol	28612	39084	34054	4972	4602	4448
Phenacetin	174	0	0	10128	9986	9644
Phenol	358	376	316	0	236	224
Phenoxyethanol	0	140	0	56938	51350	50988
Phenylacetaldehyde	1762	2238	2454	2508	5276	3952
Phenylacetic acid	1862	1680	1710	13262	12446	18536
Phenylacetylglycine	331148	334368	333886	29884	33324	32560
Phenylbutazone	0	0	0	43548	38948	39868
Phenytoin	190	644	492	1976	1644	1790
Phosphonoacetate	1190	1656	1544	3264	2040	2492
Phosphoric acid	199618	198492	204042	265992	327548	393388
Phosphorylcholine	612	630	524	0	0	0
Picolinic acid	4474	4398	3718	0	482	0
Pilocarpine	1394	1388	1528	0	0	0
Pipecolic acid	43864	42310	40832	141120	150102	144144
Praziquantel	328	486	426	932	1220	1020
Prazosin	404	448	628	1324	760	0
Prilocaine	0	0	0	28850	35972	31716
Propanal	0	0	1510	24988	1604	1736
Propionic acid	584	710	668	748	934	1016
Propranolol	59548	58292	64246	8260	8768	8340
Protocatechuic acid	0	14358	11572	27346	32150	30320
Pyrantel	1678	1382	970	1396	1068	1188
Pyridine	16250	21252	19392	16936	18308	18514
Pyridoxal	4026	3842	4690	788	294	164
Pyridoxal 5'-phosphate	3804	3562	3098	6602	7334	7484
Pyridoxamine	5662	4826	6468	10952	11414	9586
Pyrimidine	1334	1454	0	0	0	0
Pyrocatechol	3310	4470	3790	192	212	166
Pyroglutamic acid	2886	3046	3040	0	110	0
Pyruvaldehyde	4264	4420	3826	890	798	814
Quinaldic acid	180	0	0	6660	5304	6006
Quinic acid	1182	912	810	830	1926	1436
Rhamnose	646	1322	922	1740	1160	1118
Ribavirin	2532	1946	1790	11470	13644	12202
Riboflavin	5550	5274	5786	10584	10326	10382
Ribothymidine	0	0	0	0	0	0
Salbutamol	0	0	248	228	0	0
Salicin	3378	3640	3824	6912	6464	6830
Scopolamine	0	0	0	2392	2846	2232
Sebacic acid	0	0	0	0	0	0
Sedoheptulose	1650	1538	1706	0	0	0
Selegiline	754	672	720	1200	1480	1614
Sepiapterin	0	0	0	8124	9444	10596
Serotonin	110	0	0	1184	1520	1704
Sisomicin	1642	1110	1408	2506	2306	3380
Sorbic acid	2448	2168	2626	680	490	758
Sorbitol	5468	5762	5688	444	718	614
Spectinomycin	1190	1080	1418	0	0	0
Sphinganine	3762	4458	5514	4514	5574	6058
Sphingosine	7288	6646	8670	6420	6832	7188
Succinic acid	0	0	0	0	212	0
Succinylacetone	21600	19192	15834	19150	18890	17546
Sulfamethoxazole	0	260	0	1196	1048	1346
Sulfamethoxypyridazine	56916	54496	47248	0	0	154
Sulfaphenazole	2436	1968	1434	1296	1292	1496
Sulfite	16274	16708	16496	66994	73762	83928
Tamoxifen	730	764	794	2636	2708	2872
Tartaric acid	0	0	0	910	516	590
Taurocholic acid	0	0	0	0	0	0
Terbutaline	0	0	0	92	528	0
Terephthalic acid	254	234	164	336	260	0
Tetracaine	0	0	0	0	0	0
Tetrahydrozoline	0	0	0	10634	12396	11094
Thiamine	0	0	0	23516	22442	23044
Thymidine	14484	13754	13898	31618	31306	36240
Thymine	11128	10090	11454	1772	924	1152
Timolol	1414	1568	1066	2088	2356	1770
Trans-Ferulic acid	46556	49788	53078	1430	1582	1388
Traumatic acid	15754	14072	390	1590	1596	1868
Trehalose	538	530	0	0	0	902
Triethylamine	936	924	986	112	216	230
Trimethoprim	2264	2522	3474	10572	10838	11812
Trimethylamine	1246	1288	1346	10636	12188	10962
Trimethylamine N-oxide	8710	10122	11260	0	0	0
Triprolidine	652	0	436	354	462	1212
Tryptamine	2352	3374	2546	1180	0	1372
Tryptophanol	64968	71772	72306	708236	667276	603140
Tulobuterol	854	1138	882	0	0	0
Umbelliferone	1688	1766	2182	352	0	220
Undecanedioic acid	0	0	0	0	0	0
Ureidopropionic acid	7264	9188	9536	4224	4808	0
Uric acid	994	860	992	0	0	0
Uridine	17148	15118	16432	44316	40202	45858
Uridine diphosphate-N-acetylglucosamine	1772	1972	0	1830	2118	1884
Urocanic acid	10162	8780	8384	1036	1208	1464
Valeric acid	600	338	546	486	636	268
Valproic acid	0	0	0	242	0	0
Xanthosine	3852	3564	3766	0	0	0
Xanthurenic acid	59898	57680	58532	0	0	0
Xylazine	2390	2862	2010	978	0	420
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	RT [min]	m/z meas.	M meas.	Ions	MS/MS	Molecular Formula	AQ	Annotation Source
1,11-Undecanedicarboxylic acid	13.94	245.17483	244.16756	[M+H]+	TRUE	C13H24O4	2110	MetaboPharmHam
1,3,5-Trimethoxybenzene	10.53	169.08612	168.07881	[M+H]+, [M+Na]+	TRUE	C9H12O3	2220	MetaboPharmHam
1,3,7-Trimethyluric acid	11.55	211.08702	210.07974	[M+H]+	TRUE	C8H10N4O3	1120	MetaboPharmHam
1,3-Dimethyluracil	1.5	141.06619	140.05891	[M+H]+	TRUE	C6H8N2O2	2100	MetaboPharmHam
1,3-Dimethyluric acid	8.84	179.05755	196.06019	[M-H2O+H]+, [M+Na]+, [M+H]+	TRUE	C7H8N4O3	2120	MetaboPharmHam
1-Butanol	16.44	57.07013	74.07449	[M-H2O+H]+, [M+Na]+	TRUE	C4H10O	2020	MetaboPharmHam
1-Methyladenosine	6.84	282.12605	281.11877	[M+H]+	TRUE	C11H15N5O4	1100	MetaboPharmHam
1-Methylhistidine	14.33	170.09675	169.08947	[M+H]+	TRUE	C7H11N3O2	1100	MetaboPharmHam
1-Methylnicotinamide	8.94	138.07894	137.07167	[M+H]+	TRUE	C7H9N2O	2200	MetaboPharmHam
11-Dehydrocorticosterone	13.28	345.20411	344.19683	[M+H]+	TRUE	C21H28O4	2000	MetaboPharmHam
11a-Hydroxyprogesterone	9.61	331.21848	330.2109	[M+H]+, [M+H+H]2+	TRUE	C21H30O3	1100	MetaboPharmHam
12-Hydroxydodecanoic acid	16.76	199.16981	216.17306	[M-H2O+H]+, [M+H]+	TRUE	C12H24O3	2110	MetaboPharmHam
17-Epiestriol	14.11	289.17948	288.1722	[M+H]+	TRUE	C18H24O3	2100	MetaboPharmHam
17-Hydroxyprogesterone	13.34	331.22541	330.21814	[M+H]+	TRUE	C21H30O3	2100	MetaboPharmHam
17a-Ethynylestradiol	7.08	297.18835	296.18107	[M+H]+	TRUE	C20H24O2	2110	MetaboPharmHam
2,3-Diaminopropionic acid	5.76	105.07005	104.06277	[M+H]+	TRUE	C3H8N2O2	1110	MetaboPharmHam
2,5-Furandicarboxylic acid	4.95	157.01755	156.01027	[M+H]+	TRUE	C6H4O5	1200	MetaboPharmHam
2-Aminobenzoic acid	9.69	138.05632	137.04905	[M+H]+	TRUE	C7H7NO2	2200	MetaboPharmHam
2-Furoic acid	1.12	113.02933	112.02206	[M+H]+	TRUE	C5H4O3	1100	MetaboPharmHam
2-Hydroxy-3-methylbutyric acid	21.12	157.01745	118.05253	[M+K]+, [M+Na]+	TRUE	C5H10O3	1100	MetaboPharmHam
2-Hydroxyadenine	1.12	152.05677	151.04949	[M+H]+	TRUE	C5H5N5O	2200	MetaboPharmHam
2-Hydroxybutyric acid	21.11	143.00197	104.03692	[M+K]+, [M+Na]+	TRUE	C4H8O3	1100	MetaboPharmHam
2-Hydroxycaproic acid	12.14	133.0859	132.07862	[M+H]+	TRUE	C6H12O3	2110	MetaboPharmHam
2-Hydroxyphenethylamine	1.36	138.09141	137.08414	[M+H]+	TRUE	C8H11NO	2120	MetaboPharmHam
2-Isopropylmalic acid	8.62	177.0763	176.06902	[M+H]+	TRUE	C7H12O5	2100	MetaboPharmHam
2-Methyl-4-nitroimidazole	11.69	128.05303	127.04575	[M+H]+	TRUE	C4H5N3O2	1020	MetaboPharmHam
2-Octenoic acid	14.71	143.10689	142.09961	[M+H]+, [M-H2O+H]+	TRUE	C8H14O2	2120	MetaboPharmHam
2-Phenylaminoadenosine	6.51	381.11824	358.12908	[M+Na]+, [M+K]+	TRUE	C16H18N6O4	1210	MetaboPharmHam
2-Phenylglycine	2.22	152.07049	151.06322	[M+H]+	TRUE	C8H9NO2	2220	MetaboPharmHam
2-Pyrrolidinone	1.16	86.06015	85.05287	[M+H]+	TRUE	C4H7NO	2120	MetaboPharmHam
3,4,5-Trimethoxycinnamic acid	9.93	239.0909	238.08362	[M+H]+	TRUE	C12H14O5	2210	MetaboPharmHam
3,4-Dihydroxyphenylglycol	11.8	171.06507	170.0578	[M+H]+	TRUE	C8H10O4	2120	MetaboPharmHam
3,5-Dimethoxyphenol	11.68	155.07178	154.0645	[M+H]+	TRUE	C8H10O3	2100	MetaboPharmHam
3-Hydroxymethylglutaric acid	1.19	163.06026	162.05298	[M+H]+	TRUE	C6H10O5	2100	MetaboPharmHam
3-Indolepropionic acid	10.36	190.08662	189.07936	[M+H]+, [M-H2O+H]+	TRUE	C11H11NO2	2210	MetaboPharmHam
3-Methoxyphenylacetic acid	14.2	167.07027	166.063	[M+H]+	TRUE	C9H10O3	2120	MetaboPharmHam
3-Methyl-2-oxovaleric acid	5.9	131.07034	130.06306	[M+H]+	TRUE	C6H10O3	2220	MetaboPharmHam
3-Methyladipic acid	4.87	161.07103	160.06376	[M+H]+	TRUE	C7H12O4	1100	MetaboPharmHam
3-Methylindole	7.34	132.08092	131.07365	[M+H]+	TRUE	C9H9N	2120	MetaboPharmHam
3-Nitrotyrosine	14.04	227.06445	226.05717	[M+H]+	TRUE	C9H10N2O5	2100	MetaboPharmHam
3-Phenoxypropionic acid	2.31	167.07633	166.06906	[M+H]+	TRUE	C9H10O3	1110	MetaboPharmHam
4,5-Dihydroorotic acid	10.03	159.04419	158.03691	[M+H]+	TRUE	C5H6N2O4	1110	MetaboPharmHam
4-Aminohippuric acid	8.39	195.08199	194.07471	[M+H]+	TRUE	C9H10N2O3	1100	MetaboPharmHam
4-Aminophenol	7.37	110.06007	109.0528	[M+H]+	TRUE	C6H7NO	2120	MetaboPharmHam
4-Chlorotestosterone-17-acetate	10.76	365.17881	364.17156	[M+H]+, [M+H+H]2+	TRUE	C21H29ClO3	1010	MetaboPharmHam
4-Hydroxycyclohexylcarboxylic acid	10.8	145.07641	144.06913	[M+H]+	TRUE	C7H12O3	1120	MetaboPharmHam
5'-Methylthioadenosine	5.96	298.09692	297.08965	[M+H]+	TRUE	C11H15N5O3S	2220	MetaboPharmHam
5-Dodecenoic acid	16.45	199.16964	198.16223	[M+H]+, [M-H2O+H]+	TRUE	C12H22O2	2220	MetaboPharmHam
5-Hydroxy-L-tryptophan	9.44	243.0742	220.08568	[M+Na]+, [M+K]+, [M+H]+	TRUE	C11H12N2O3	2110	MetaboPharmHam
5-Hydroxyindoleacetic acid	7.64	192.05709	191.04982	[M+H]+	TRUE	C10H9NO3	1110	MetaboPharmHam
5-Hydroxytryptophol	7.34	178.08613	177.07886	[M+H]+	TRUE	C10H11NO2	2120	MetaboPharmHam
5-Methoxytryptamine	7.67	191.11808	190.1108	[M+H]+	TRUE	C11H14N2O	2110	MetaboPharmHam
5-Methoxytryptophan	13.03	235.09994	234.09266	[M+H]+	TRUE	C12H14N2O3	1110	MetaboPharmHam
5-Methoxytryptophol	6.87	192.10201	191.09474	[M+H]+	TRUE	C11H13NO2	2110	MetaboPharmHam
5-Phenylvaleric acid	13.23	179.10691	178.09964	[M+H]+	TRUE	C11H14O2	2120	MetaboPharmHam
6-Dimethylaminopurine	5.02	164.09331	163.08603	[M+H]+	TRUE	C7H9N5	2220	MetaboPharmHam
6-Methyladenine	2.47	150.07691	149.06963	[M+H]+	TRUE	C6H7N5	2100	MetaboPharmHam
6-Phosphogluconic acid	5.92	277.03652	276.02924	[M+H]+	TRUE	C6H13O10P	1100	MetaboPharmHam
7-Hydroxymemantine	11.05	196.17021	195.16293	[M+H]+	TRUE	C12H21NO	2000	MetaboPharmHam
7-Methylguanosine	7.13	299.12978	298.1225	[M+H]+	TRUE	C11H16N5O5	1000	MetaboPharmHam
Acetaminophen	9.44	152.07091	151.06319	[M+H]+, [M-H2O+H]+	TRUE	C8H9NO2	2120	MetaboPharmHam
Acetic acid	21.69	61.0285	60.02122	[M+H]+	TRUE	C2H4O2	2020	MetaboPharmHam
Acetylcysteine	1.1	164.02982	163.02254	[M+H]+	TRUE	C5H9NO3S	1100	MetaboPharmHam
Acrylamide	7.99	72.045	71.03773	[M+H]+	TRUE	C3H5NO	2110	MetaboPharmHam
Adenine	7.2	136.06177	135.05449	[M+H]+	TRUE	C5H5N5	2120	MetaboPharmHam
Allantoic acid	12.92	177.05473	176.04745	[M+H]+	TRUE	C4H8N4O4	1120	MetaboPharmHam
Alloxan	0.82	143.01742	142.01015	[M+H]+	TRUE	C4H2N2O4	1210	MetaboPharmHam
Allyl isothiocyanate	11.69	100.02175	99.01447	[M+H]+	TRUE	C4H5NS	2120	MetaboPharmHam
Alpha-Aspartyl-lysine	13.5	262.14225	261.13498	[M+H]+	TRUE	C10H19N3O5	1110	MetaboPharmHam
Alpha-ketoisovaleric acid	6.13	117.05725	116.04998	[M+H]+	TRUE	C5H8O3	1100	MetaboPharmHam
Alpha-N-phenylacetyl-L-glutamine	1.11	265.11182	264.10455	[M+H]+	TRUE	C13H16N2O4	1110	MetaboPharmHam
Alpha-Terpineol	11.18	155.14308	154.1358	[M+H]+	TRUE	C10H18O	2220	MetaboPharmHam
Ambroxol	11.57	376.98714	375.97987	[M+H]+	TRUE	C13H18Br2N2O	2000	MetaboPharmHam
Aminoadipic acid	1.13	162.07619	161.06891	[M+H]+	TRUE	C6H11NO4	2000	MetaboPharmHam
Amitriptyline	4.87	278.18583	277.17855	[M+H]+	TRUE	C20H23N	1000	MetaboPharmHam
Aniline	10.06	94.06529	93.05802	[M+H]+	TRUE	C6H7N	2120	MetaboPharmHam
Aspartame	5.46	295.12594	294.11866	[M+H]+	TRUE	C14H18N2O5	1100	MetaboPharmHam
Asymmetric dimethylarginine	1.21	203.15049	202.14322	[M+H]+	TRUE	C8H18N4O2	2200	MetaboPharmHam
Atropine	12.57	290.17499	289.16771	[M+H]+	TRUE	C17H23NO3	2000	MetaboPharmHam
Benzaldehyde	6.89	107.0494	106.04212	[M+H]+	TRUE	C7H6O	2020	MetaboPharmHam
Benzalkonium chloride	20.99	305.30471	304.29743	[M+H]+	TRUE	C21H38N	1000	MetaboPharmHam
Benzamide	9.79	122.06558	121.05831	[M+H]+	TRUE	C7H7NO	1100	MetaboPharmHam
Benzatropine	12.17	308.1979	307.19062	[M+H]+	TRUE	C21H25NO	1000	MetaboPharmHam
Benzene	18.17	79.05444	78.04716	[M+H]+	TRUE	C6H6	2100	MetaboPharmHam
Benzenebutanoic acid	2.29	165.09141	164.08413	[M+H]+	TRUE	C10H12O2	2100	MetaboPharmHam
Benzocaine	8.01	166.08596	165.07873	[M+H]+, [M+Na]+	TRUE	C9H11NO2	2100	MetaboPharmHam
Benzoic acid	3.4	123.04406	122.03678	[M+H]+	TRUE	C7H6O2	2120	MetaboPharmHam
Benzylnicotinate	10.32	214.0864	213.07912	[M+H]+	TRUE	C13H11NO2	2020	MetaboPharmHam
Benzylpenicillin	14.08	335.09643	334.08915	[M+H]+	TRUE	C16H18N2O4S	1000	MetaboPharmHam
Betaine	1.09	118.0864	117.07913	[M+H]+	TRUE	C5H11NO2	2220	MetaboPharmHam
Betamethasone dipropionate	13.03	527.24853	504.25869	[M+Na]+, [M+H]+, [M+K]+, [M-H2O+H]+	TRUE	C28H37FO7	1010	MetaboPharmHam
Bezafibrate	12.59	362.10745	361.10018	[M+H]+	TRUE	C19H20ClNO4	1000	MetaboPharmHam
Bufexamac	6.94	224.12809	223.12081	[M+H]+	TRUE	C12H17NO3	2000	MetaboPharmHam
Buflomedil	7.97	308.18354	307.17626	[M+H]+	TRUE	C17H25NO4	1000	MetaboPharmHam
Butanone	21.68	73.06502	72.05774	[M+H]+	TRUE	C4H8O	2100	MetaboPharmHam
Butyl hydroxyanisole	13.34	181.12268	180.1154	[M+H]+	TRUE	C11H16O2	2000	MetaboPharmHam
Butylscopolamine	16.15	383.20515	360.21601	[M+Na]+, [M+K]+, [M+H]+	TRUE	C21H30NO4	2010	MetaboPharmHam
Caffeine	6.78	195.08773	194.08046	[M+H]+	TRUE	C8H10N4O2	2210	MetaboPharmHam
Capsaicin	9.97	288.19613	305.19994	[M-H2O+H]+, [M+H]+	TRUE	C18H27NO3	2000	MetaboPharmHam
Captopril	7.48	218.08078	217.0735	[M+H]+	TRUE	C9H15NO3S	1000	MetaboPharmHam
Carbamazepin	7.34	237.10724	236.09996	[M+H]+	TRUE	C15H12N2O	1020	MetaboPharmHam
Carbidopa	5.54	227.10286	226.09559	[M+H]+	TRUE	C10H14N2O4	2020	MetaboPharmHam
Chinine	12.66	325.2	324.19272	[M+H]+	TRUE	C20H24N2O2	1000	MetaboPharmHam
Chlorpheniramine	13.9	275.12892	274.12164	[M+H]+	TRUE	C16H19ClN2	1100	MetaboPharmHam
Cimetidin	2.15	253.11645	252.10918	[M+H]+	TRUE	C10H16N6S	1000	MetaboPharmHam
Cinchocaine	11.06	344.24303	343.23576	[M+H]+	TRUE	C20H29N3O2	1000	MetaboPharmHam
Cinnamaldehyde	8.6	133.06805	132.06077	[M+H]+	TRUE	C9H8O	1100	MetaboPharmHam
Cinnamic acid	5.3	149.05972	148.05244	[M+H]+, [M-H2O+H]+	TRUE	C9H8O2	2120	MetaboPharmHam
Cinnarizine	12.37	369.22604	368.21877	[M+H]+	TRUE	C26H28N2	1000	MetaboPharmHam
Cis,cis-Muconic acid	6.2	143.0338	142.02652	[M+H]+	TRUE	C6H6O4	2200	MetaboPharmHam
Cis-Aconitic acid	1.81	175.01869	174.01141	[M+H]+, [M+H]+	TRUE	C6H6O6	1200	MetaboPharmHam
Citramalic acid	8.59	149.04475	148.03747	[M+H]+	TRUE	C5H8O5	2100	MetaboPharmHam
Citric acid	2.39	215.01602	192.0267	[M+Na]+, [M+K]+	TRUE	C6H8O7	2220	MetaboPharmHam
Citrulline	1.15	176.10331	175.09604	[M+H]+	TRUE	C6H13N3O3	2220	MetaboPharmHam
Clenbuterol	1.32	277.09043	276.08315	[M+H]+	TRUE	C12H18Cl2N2O	1000	MetaboPharmHam
Clomipramine	7.28	315.17048	314.1632	[M+H]+	TRUE	C19H23ClN2	1000	MetaboPharmHam
Cloprostenol	10.47	425.17293	424.16566	[M+H]+	TRUE	C22H29ClO6	2000	MetaboPharmHam
Colchicine	16.14	400.18254	399.17527	[M+H]+	TRUE	C22H25NO6	1000	MetaboPharmHam
Creatinine	2.71	114.06606	113.05879	[M+H]+	TRUE	C4H7N3O	2100	MetaboPharmHam
Cyclohexanone	8.87	81.07012	98.07341	[M-H2O+H]+, [M+H]+	TRUE	C6H10O	2020	MetaboPharmHam
Cysteamine	6.77	78.03751	77.03024	[M+H]+	TRUE	C2H7NS	2120	MetaboPharmHam
Cytidine	9.02	266.08254	243.09264	[M+Na]+, [M+H]+	TRUE	C9H13N3O5	1110	MetaboPharmHam
Cytidine monophosphate	8.95	324.05604	323.04876	[M+H]+	TRUE	C9H14N3O8P	1100	MetaboPharmHam
D-Arabitol	6.96	153.06582	152.05854	[M+H]+	TRUE	C5H12O5	1100	MetaboPharmHam
D-Glucurono-6,3-lactone	2.37	177.03446	176.02718	[M+H]+	TRUE	C6H8O6	1100	MetaboPharmHam
D-Serine	6.4	106.04994	105.04266	[M+H]+	TRUE	C3H7NO3	2120	MetaboPharmHam
Daidzein	3.53	255.06758	254.06031	[M+H]+	TRUE	C15H10O4	1100	MetaboPharmHam
Dehydroascorbic acid	0.55	175.0192	174.01192	[M+H]+	TRUE	C6H6O6	1200	MetaboPharmHam
Deoxyadenosine	13.73	274.091	251.10176	[M+Na]+, [M+H]+, [M+K]+	TRUE	C10H13N5O3	2120	MetaboPharmHam
Deoxycholic acid glycine conjugate	18.4	450.32116	449.31388	[M+H]+	TRUE	C26H43NO5	2100	MetaboPharmHam
Deoxycytidine	7.79	228.10359	227.09632	[M+H]+	TRUE	C9H13N3O4	1100	MetaboPharmHam
Deoxyguanosine	4.7	268.10438	267.09711	[M+H]+	TRUE	C10H13N5O4	2200	MetaboPharmHam
Deoxyinosine	6.61	253.10082	252.09355	[M+H]+	TRUE	C10H12N4O4	1110	MetaboPharmHam
Deoxyuridine	8.4	229.07381	228.06654	[M+H]+	TRUE	C9H12N2O5	1110	MetaboPharmHam
Dequalinium chloride	18.8	457.33334	456.32606	[M+H]+	TRUE	C30H40N4	2000	MetaboPharmHam
Dextromethorphan	14.45	272.20107	271.19379	[M+H]+	TRUE	C18H25NO	2110	MetaboPharmHam
Diacetyl	11.5	87.04422	86.03694	[M+H]+	TRUE	C4H6O2	2110	MetaboPharmHam
Diltiazem	6.95	415.17046	414.16318	[M+H]+	TRUE	C22H26N2O4S	2010	MetaboPharmHam
Diphenhydramine	11.39	256.16973	255.16245	[M+H]+	TRUE	C17H21NO	2110	MetaboPharmHam
DL-2-aminooctanoic acid	7.62	160.1337	159.12642	[M+H]+	TRUE	C8H17NO2	2220	MetaboPharmHam
DL-a-glycerophosphate	0.83	173.02774	172.02047	[M+H]+	TRUE	C3H9O6P	1000	MetaboPharmHam
DL-Homocystine	6.11	269.05844	268.05116	[M+H]+	TRUE	C8H16N2O4S2	1100	MetaboPharmHam
Dosulepin	7.85	296.14084	295.13356	[M+H]+	TRUE	C19H21NS	1000	MetaboPharmHam
Dropropizine	12.1	237.16031	236.15303	[M+H]+	TRUE	C13H20N2O2	2020	MetaboPharmHam
Elaidic acid	18.15	283.26361	282.25628	[M+H]+, [M-H2O+H]+	TRUE	C18H34O2	2010	MetaboPharmHam
Enalapril	10.59	399.1931	376.20405	[M+Na]+, [M+K]+, [M+H]+, [M-H2O+H]+	TRUE	C20H28N2O5	1010	MetaboPharmHam
Erythrose	4.65	121.03965	120.03237	[M+H]+	TRUE	C4H8O4	1010	MetaboPharmHam
Estradiol	16.26	273.18547	272.17862	[M+H]+, [M+Na]+	TRUE	C18H24O2	2100	MetaboPharmHam
Estrone	5.02	271.1659	270.1586	[M+H]+, [M+K]+, [M+Na]+	TRUE	C18H22O2	1120	MetaboPharmHam
Ethambutol	15.58	205.19543	204.18816	[M+H]+	TRUE	C10H24N2O2	1020	MetaboPharmHam
Fluoxetine	9.11	310.13683	309.12956	[M+H]+	TRUE	C17H18F3NO	1000	MetaboPharmHam
Galactonic acid	0.71	197.07326	196.06598	[M+H]+	TRUE	C6H12O7	1210	MetaboPharmHam
Gamma-terpinene	11.81	137.13273	136.12545	[M+H]+	TRUE	C10H16	2220	MetaboPharmHam
Garamycin	15.99	478.33233	477.32505	[M+H]+	TRUE	C21H43N5O7	1000	MetaboPharmHam
Gluconolactone	8.29	179.06384	178.05656	[M+H]+	TRUE	C6H10O6	1110	MetaboPharmHam
Glucosamine	1.07	180.08676	179.07948	[M+H]+	TRUE	C6H13NO5	2200	MetaboPharmHam
Glutathione	2.27	308.09158	307.0843	[M+H]+	TRUE	C10H17N3O6S	2010	MetaboPharmHam
Glycerol	2.26	93.04476	92.03748	[M+H]+	TRUE	C3H8O3	1120	MetaboPharmHam
Glycerophosphocholine	7.65	258.11234	257.10506	[M+H]+	TRUE	C8H20NO6P	1100	MetaboPharmHam
Glycine	5.99	76.03941	75.03213	[M+H]+	TRUE	C2H5NO2	2120	MetaboPharmHam
Glycyl-L-leucine	5.35	189.11866	188.11138	[M+H]+	TRUE	C8H16N2O3	1220	MetaboPharmHam
Glycylproline	8.47	173.08474	172.07747	[M+H]+	TRUE	C7H12N2O3	1120	MetaboPharmHam
Guaifenesin	6.86	199.09261	198.08533	[M+H]+	TRUE	C10H14O4	1200	MetaboPharmHam
Guanidoacetic acid	1.28	118.06844	117.06116	[M+H]+	TRUE	C3H7N3O2	1220	MetaboPharmHam
Guanine	4.46	152.05697	151.04965	[M+H]+, [M+Na]+	TRUE	C5H5N5O	2120	MetaboPharmHam
Hematoporphyrin IX	6.85	599.29354	598.28627	[M+H]+	TRUE	C34H38N4O6	1100	MetaboPharmHam
Heptadecanoic acid	11.19	271.26376	270.25648	[M+H]+	TRUE	C17H34O2	2000	MetaboPharmHam
Hippuric acid	4.77	180.06364	179.05636	[M+H]+	TRUE	C9H9NO3	2100	MetaboPharmHam
Homatropine	12.79	298.14189	275.15256	[M+Na]+, [M-H2O+H]+, [M+H]+, [M+K]+	TRUE	C16H21NO3	2010	MetaboPharmHam
Homocysteine	8.95	136.04252	135.03525	[M+H]+	TRUE	C4H9NO2S	2100	MetaboPharmHam
Homoveratric acid	10.99	197.0712	196.06392	[M+H]+	TRUE	C10H12O4	1120	MetaboPharmHam
Hydroxykynurenine	4.59	225.0861	224.07883	[M+H]+	TRUE	C10H12N2O4	2100	MetaboPharmHam
Hyodeoxycholic acid	20.37	393.29878	392.2915	[M+H]+	TRUE	C24H40O4	2110	MetaboPharmHam
Hypoxanthine	4.83	137.0464	136.03912	[M+H]+	TRUE	C5H4N4O	2100	MetaboPharmHam
Indole	9.01	118.0651	117.05782	[M+H]+	TRUE	C8H7N	2120	MetaboPharmHam
Indole-3-carbinol	8	148.07548	147.06825	[M+H]+, [M-H2O+H]+	TRUE	C9H9NO	2020	MetaboPharmHam
Indole-3-carboxylic acid	8.04	162.05554	161.04826	[M+H]+	TRUE	C9H7NO2	2220	MetaboPharmHam
Indoleacrylic acid	6.13	188.07095	187.06374	[M+H]+, [M-H2O+H]+	TRUE	C11H9NO2	2110	MetaboPharmHam
Inosine	9.65	269.09333	268.08605	[M+H]+	TRUE	C10H12N4O5	1110	MetaboPharmHam
Iso-Valeraldehyde	5.2	87.08069	86.07341	[M+H]+	TRUE	C5H10O	2200	MetaboPharmHam
Isobutyric acid	0.82	89.05988	88.0526	[M+H]+	TRUE	C4H8O2	2120	MetaboPharmHam
Isocitric acid	0.88	193.04306	192.03579	[M+H]+	TRUE	C6H8O7	1220	MetaboPharmHam
Isoferulic acid	8.23	195.06259	194.05531	[M+H]+	TRUE	C10H10O4	1200	MetaboPharmHam
Isoguanine	24.07	152.05694	151.04967	[M+H]+	TRUE	C5H5N5O	2000	MetaboPharmHam
Isopropyl alcohol	8.46	61.06505	60.05777	[M+H]+	TRUE	C3H8O	2000	MetaboPharmHam
Isovalerylcarnitine	6.25	246.17011	245.16283	[M+H]+	TRUE	C12H23NO4	2220	MetaboPharmHam
Isoxanthopterin	2.29	180.04237	179.03509	[M+H]+	TRUE	C6H5N5O2	1220	MetaboPharmHam
Ketamine	10.77	238.10523	237.09795	[M+H]+	TRUE	C13H16ClNO	1000	MetaboPharmHam
Kynurenic acid	6.49	190.05001	189.04285	[M+H]+, [M-H2O+H]+	TRUE	C10H7NO3	2010	MetaboPharmHam
L(-)-Nicotine pestanal	4.96	163.12308	162.1158	[M+H]+	TRUE	C10H14N2	2120	MetaboPharmHam
L-Acetylcarnitine	7.2	204.12442	203.11714	[M+H]+	TRUE	C9H17NO4	2110	MetaboPharmHam
L-Arginine	2.29	175.11916	174.11188	[M+H]+	TRUE	C6H14N4O2	2120	MetaboPharmHam
L-Aspartyl-L-phenylalanine	5.44	281.10668	280.0994	[M+H]+	TRUE	C13H16N2O5	1210	MetaboPharmHam
L-Carnitine	5.31	162.10086	161.09359	[M+H]+	TRUE	C7H15NO3	1110	MetaboPharmHam
L-Dopa	2.32	198.0745	197.06722	[M+H]+	TRUE	C9H11NO4	2210	MetaboPharmHam
L-Glutamic acid	7.2	148.06189	147.05462	[M+H]+	TRUE	C5H9NO4	2100	MetaboPharmHam
L-Glutamine	9.29	147.08349	146.07622	[M+H]+	TRUE	C5H10N2O3	1120	MetaboPharmHam
L-Histidine	1.11	156.07698	155.0697	[M+H]+	TRUE	C6H9N3O2	2220	MetaboPharmHam
L-Homocystine	1.08	269.06271	268.05543	[M+H]+	TRUE	C8H16N2O4S2	2220	MetaboPharmHam
L-Kynurenine	1.24	209.09225	208.08497	[M+H]+	TRUE	C10H12N2O3	2110	MetaboPharmHam
L-Lysine	2.62	147.11281	146.10553	[M+H]+	TRUE	C6H14N2O2	2110	MetaboPharmHam
L-Malic acid	4.47	135.0301	134.02282	[M+H]+	TRUE	C4H6O5	2100	MetaboPharmHam
L-Methionine	6.73	150.0661	149.05882	[M+H]+	TRUE	C5H11NO2S	1100	MetaboPharmHam
L-Norleucine	3.15	132.10172	131.09467	[M+H]+, [M+Na]+	TRUE	C6H13NO2	2220	MetaboPharmHam
L-Phenylalanine	5.29	166.0862	165.07894	[M+H]+, [M+Na]+, [M+H]+	TRUE	C9H11NO2	2220	MetaboPharmHam
L-Proline	1.44	116.07079	115.06343	[M+H]+, [M+H]+, [M-H2O+H]+	TRUE	C5H9NO2	2200	MetaboPharmHam
L-Tryptophan	6.14	205.09653	204.08926	[M+H]+	TRUE	C11H12N2O2	2220	MetaboPharmHam
L-Valine	1.51	118.08635	117.07918	[M+H]+, [M+Na]+	TRUE	C5H11NO2	2220	MetaboPharmHam
Lansoprazole	8.49	370.0865	369.07923	[M+H]+	TRUE	C16H14F3N3O2S	1010	MetaboPharmHam
Levofloxacin	6.36	181.57856	361.14258	[M+H+H]2+	TRUE	C18H20FN3O4	2210	MetaboPharmHam
Linoleic acid	14.41	281.24765	280.24037	[M+H]+, [M+H]+, [M+H]+	TRUE	C18H32O2	2010	MetaboPharmHam
Lipoamide	12.82	206.06378	205.05651	[M+H]+	TRUE	C8H15NOS2	1100	MetaboPharmHam
Lovastatin	14.94	405.2629	404.25562	[M+H]+	TRUE	C24H36O5	2000	MetaboPharmHam
m-Aminobenzoic acid	2.5	138.0527	137.04542	[M+H]+	TRUE	C7H7NO2	1200	MetaboPharmHam
m-Coumaric acid	3.39	165.05468	164.04737	[M+H]+, [M-H2O+H]+	TRUE	C9H8O3	2110	MetaboPharmHam
Medroxyprogesterone	14.47	345.24171	344.23443	[M+H]+	TRUE	C22H32O3	2100	MetaboPharmHam
Melatonin	9.62	233.13192	232.12465	[M+H]+	TRUE	C13H16N2O2	1110	MetaboPharmHam
Memantine	10.53	180.17501	179.16773	[M+H]+	TRUE	C12H21N	2000	MetaboPharmHam
Mepivacain	13.73	247.1807	246.17358	[M+H]+, [M+Na]+	TRUE	C15H22N2O	2010	MetaboPharmHam
Mesterolone	17.88	305.24632	304.23904	[M+H]+	TRUE	C20H32O2	2000	MetaboPharmHam
Mestranole	12.12	311.19602	310.18874	[M+H]+	TRUE	C21H26O2	1010	MetaboPharmHam
Methionine sulfoxide	2.47	166.04791	165.04063	[M+H]+	TRUE	C5H11NO3S	1100	MetaboPharmHam
Methyl propenyl ketone	5.46	85.06487	84.05759	[M+H]+	TRUE	C5H8O	2120	MetaboPharmHam
Methylcysteine	1.16	136.04148	135.0342	[M+H]+	TRUE	C4H9NO2S	2200	MetaboPharmHam
Methylhippuric acid	7.63	194.08055	193.07327	[M+H]+	TRUE	C10H11NO3	2220	MetaboPharmHam
Methylprednisolone succinate	5.1	475.22759	474.22031	[M+H]+	TRUE	C26H34O8	1000	MetaboPharmHam
Methyltestosterone	5.36	303.22851	302.22123	[M+H]+	TRUE	C20H30O2	1010	MetaboPharmHam
Metoclopramide	13.09	300.15088	299.1436	[M+H]+	TRUE	C14H22ClN3O2	1000	MetaboPharmHam
Mevalonic acid	7.2	149.07437	148.06709	[M+H]+	TRUE	C6H12O4	1020	MetaboPharmHam
Mifepristone	14.62	452.26372	429.27489	[M+Na]+, [M+K]+	TRUE	C29H35NO2	1000	MetaboPharmHam
N,N-Dimethylaniline	5.72	122.09668	121.08941	[M+H]+	TRUE	C8H11N	2200	MetaboPharmHam
N,N-Dimethylformamide	6.12	74.06022	73.053	[M+H]+, [M-H2O+H]+	TRUE	C3H7NO	2120	MetaboPharmHam
N-Acetyl-L-phenylalanine	9.52	208.09721	207.08994	[M+H]+	TRUE	C11H13NO3	2120	MetaboPharmHam
N-Acetyl-L-tyrosine	9.86	224.08196	223.07468	[M+H]+	TRUE	C11H13NO4	1110	MetaboPharmHam
N-Acetylglutamic acid	5.72	190.07223	189.06496	[M+H]+	TRUE	C7H11NO5	2110	MetaboPharmHam
N-Acetyllactosamine	4.69	384.14303	383.13576	[M+H]+	TRUE	C14H25NO11	1100	MetaboPharmHam
N-Acetylputrescine	1.28	131.11794	130.11067	[M+H]+	TRUE	C6H14N2O	2200	MetaboPharmHam
N-Acetylserotonin	6.76	219.113	218.10572	[M+H]+	TRUE	C12H14N2O2	2220	MetaboPharmHam
N-Formyl-L-methionine	12.08	178.04998	177.0427	[M+H]+	TRUE	C6H11NO3S	1120	MetaboPharmHam
N-Methylnicotinamide	8.53	137.07099	136.06372	[M+H]+	TRUE	C7H8N2O	2120	MetaboPharmHam
NADH	20.32	666.13577	665.1285	[M+H]+	TRUE	C21H29N7O14P2	1000	MetaboPharmHam
Nalidixid acid	8.73	233.09156	232.08429	[M+H]+	TRUE	C12H12N2O3	2000	MetaboPharmHam
Naphazoline	6.98	211.13122	210.12395	[M+H]+	TRUE	C14H14N2	1000	MetaboPharmHam
Naproxen	6.89	231.1114	230.10413	[M+H]+	TRUE	C14H14O3	1110	MetaboPharmHam
Naringenin	8.96	273.08492	272.07765	[M+H]+	TRUE	C15H12O5	1210	MetaboPharmHam
Neopterin	8.57	254.08483	253.07755	[M+H]+	TRUE	C9H11N5O4	1110	MetaboPharmHam
Neostigmin	11.27	224.14343	223.13616	[M+H]+	TRUE	C12H19N2O2	1010	MetaboPharmHam
Niacinamide	2.23	123.05477	122.04749	[M+H]+	TRUE	C6H6N2O	2220	MetaboPharmHam
Nicotinic acid diethylamide	10.53	179.1179	178.11063	[M+H]+	TRUE	C10H14N2O	2010	MetaboPharmHam
Nifedipine	15.1	347.12629	346.11901	[M+H]+	TRUE	C17H18N2O6	1010	MetaboPharmHam
Norepinephrine	1.32	170.08141	169.07414	[M+H]+	TRUE	C8H11NO3	2220	MetaboPharmHam
Norfenefrine	6.67	154.08603	153.07876	[M+H]+	TRUE	C8H11NO2	2020	MetaboPharmHam
Normetanephrine	6.62	184.09549	183.08821	[M+H]+	TRUE	C9H13NO3	2110	MetaboPharmHam
Nortriptyline	7.41	264.17145	263.16417	[M+H]+	TRUE	C19H21N	1010	MetaboPharmHam
Nutriacholic acid	20.29	413.26771	390.27866	[M+Na]+, [M+H]+, [M+K]+	TRUE	C24H38O4	2120	MetaboPharmHam
o-Tyrosine	3.4	182.08122	181.07394	[M+H]+	TRUE	C9H11NO3	2120	MetaboPharmHam
Octadecanedioic acid	18.4	337.23563	314.24635	[M+Na]+, [M+H]+	TRUE	C18H34O4	2110	MetaboPharmHam
Omeprazole	7.58	346.11553	345.10825	[M+H]+	TRUE	C17H19N3O3S	1010	MetaboPharmHam
Orotic acid	0.87	157.01769	156.01042	[M+H]+	TRUE	C5H4N2O4	1220	MetaboPharmHam
Oxalacetic acid	8.6	133.01384	132.00657	[M+H]+	TRUE	C4H4O5	2100	MetaboPharmHam
Oxoglutaric acid	7.86	147.03029	146.02301	[M+H]+	TRUE	C5H6O5	2100	MetaboPharmHam
Oxybuprocaine	9	331.20917	308.22008	[M+Na]+, [M+H]+	TRUE	C17H28N2O3	1010	MetaboPharmHam
p-Hydroxyphenylacetic acid	5.9	153.0522	152.04492	[M+H]+	TRUE	C8H8O3	1220	MetaboPharmHam
Pantothenic acid	5.6	220.11794	219.1109	[M+H]+, [M+Na]+, [M-H2O+H]+	TRUE	C9H17NO5	2020	MetaboPharmHam
Pararosaniline	8	288.15913	287.15185	[M+H]+	TRUE	C19H17N3	1010	MetaboPharmHam
Paraxanthine	5.68	181.07181	180.06454	[M+H]+	TRUE	C7H8N4O2	2220	MetaboPharmHam
Paromomycin	10.9	616.29461	615.28733	[M+H]+	TRUE	C23H45N5O14	1000	MetaboPharmHam
PC(16:0/16:0)	18.45	734.57008	733.5628	[M+H]+	TRUE	C40H80NO8P	2000	MetaboPharmHam
PC(18:1(9Z)/18:1(9Z))	15.99	786.60168	785.5944	[M+H]+	TRUE	C44H84NO8P	2000	MetaboPharmHam
Pentadecanoic acid	14.54	265.21576	242.22571	[M+Na]+, [M-H2O+H]+	TRUE	C15H30O2	2020	MetaboPharmHam
Pentobarbital	6.92	227.13926	226.13198	[M+H]+	TRUE	C11H18N2O3	2010	MetaboPharmHam
Perillic acid	8.66	189.08887	166.09955	[M+Na]+, [M+H]+	TRUE	C10H14O2	2110	MetaboPharmHam
Perillyl alcohol	16.41	153.12753	152.12026	[M+H]+	TRUE	C10H16O	2020	MetaboPharmHam
Phenacetin	9.77	180.1022	179.09506	[M+H]+, [M+Na]+	TRUE	C10H13NO2	2010	MetaboPharmHam
Phenol	10.5	95.04899	94.04172	[M+H]+	TRUE	C6H6O	2120	MetaboPharmHam
Phenoxyethanol	6.35	139.07555	138.06827	[M+H]+	TRUE	C8H10O2	2020	MetaboPharmHam
Phenylacetaldehyde	12.44	121.06484	120.05756	[M+H]+	TRUE	C8H8O	2110	MetaboPharmHam
Phenylacetic acid	9.3	137.05963	136.05235	[M+H]+	TRUE	C8H8O2	2220	MetaboPharmHam
Phenylacetylglycine	6.1	194.07886	193.07159	[M+H]+, [M+H]+, [M+H]+	TRUE	C10H11NO3	1210	MetaboPharmHam
Phenylbutazone	12.8	291.14953	308.15302	[M-H2O+H]+, [M+H]+	TRUE	C19H20N2O2	2020	MetaboPharmHam
Phenytoin	10.89	253.10399	252.09671	[M+H]+	TRUE	C15H12N2O2	1000	MetaboPharmHam
Phosphonoacetate	0.98	162.98371	139.99427	[M+Na]+, [M+K]+	TRUE	C2H5O5P	1210	MetaboPharmHam
Phosphoric acid	0.83	98.97539	97.96812	[M+H]+	TRUE	H3O4P	1210	MetaboPharmHam
Phosphorylcholine	6.74	185.07838	184.0711	[M+H]+	TRUE	C5H15NO4P	1000	MetaboPharmHam
Picolinic acid	2.2	124.0395	123.03223	[M+H]+	TRUE	C6H5NO2	2220	MetaboPharmHam
Pilocarpine	8	209.12853	208.12101	[M+H]+, [M-H2O+H]+	TRUE	C11H16N2O2	2010	MetaboPharmHam
Pipecolic acid	6.15	130.08635	129.07907	[M+H]+	TRUE	C6H11NO2	2120	MetaboPharmHam
Praziquantel	14.7	313.19991	312.19263	[M+H]+	TRUE	C19H24N2O2	1000	MetaboPharmHam
Prazosin	7.73	384.17374	383.16646	[M+H]+	TRUE	C19H21N5O4	1010	MetaboPharmHam
Prilocaine	6.97	221.16467	220.1574	[M+H]+	TRUE	C13H20N2O	2010	MetaboPharmHam
Propanal	20.34	59.04941	58.04213	[M+H]+	TRUE	C3H6O	2100	MetaboPharmHam
Propionic acid	9.92	75.0444	74.03713	[M+H]+	TRUE	C3H6O2	2100	MetaboPharmHam
Propranolol	9.64	260.16441	259.15722	[M+H]+, [M-H2O+H]+	TRUE	C16H21NO2	2220	MetaboPharmHam
Protocatechuic acid	0.82	78.02284	154.03114	[M+H+H]2+	TRUE	C7H6O4	1120	MetaboPharmHam
Pyrantel	8.52	207.09987	206.09259	[M+H]+	TRUE	C11H14N2S	1000	MetaboPharmHam
Pyridine	18.47	80.0496	79.04232	[M+H]+, [M+H]+	TRUE	C5H5N	2120	MetaboPharmHam
Pyridoxal	5.77	168.06834	167.06106	[M+H]+	TRUE	C8H9NO3	1110	MetaboPharmHam
Pyridoxal 5'-phosphate	1.89	248.03441	247.02714	[M+H]+	TRUE	C8H10NO6P	1210	MetaboPharmHam
Pyridoxamine	5.36	169.09708	168.08981	[M+H]+	TRUE	C8H12N2O2	2020	MetaboPharmHam
Pyrimidine	1.42	81.04479	80.03751	[M+H]+	TRUE	C4H4N2	2000	MetaboPharmHam
Pyrocatechol	15.1	111.04392	110.03664	[M+H]+	TRUE	C6H6O2	2110	MetaboPharmHam
Pyroglutamic acid	2.44	130.04996	129.04268	[M+H]+, [M+H]+	TRUE	C5H7NO3	2120	MetaboPharmHam
Pyruvaldehyde	10.85	73.02852	72.02125	[M+H]+	TRUE	C3H4O2	2000	MetaboPharmHam
Quinaldic acid	10.82	174.0552	173.04793	[M+H]+	TRUE	C10H7NO2	2120	MetaboPharmHam
Quinic acid	9.47	193.06151	192.05424	[M+H]+	TRUE	C7H12O6	1100	MetaboPharmHam
Rhamnose	4.74	165.06606	164.05878	[M+H]+	TRUE	C6H12O5	1100	MetaboPharmHam
Ribavirin	5.34	245.0943	244.08774	[M+H]+, [M+Na]+	TRUE	C8H12N4O5	1010	MetaboPharmHam
Riboflavin	6.94	377.14685	376.13958	[M+H]+	TRUE	C17H20N4O6	2220	MetaboPharmHam
Ribothymidine	4.08	259.09244	258.08529	[M+H]+, [M+Na]+	TRUE	C10H14N2O6	2210	MetaboPharmHam
Salbutamol	9.78	240.15913	239.15185	[M+H]+	TRUE	C13H21NO3	2120	MetaboPharmHam
Salicin	8.67	287.10411	286.09683	[M+H]+	TRUE	C13H18O7	1010	MetaboPharmHam
Scopolamine	12.43	304.15758	303.15031	[M+H]+	TRUE	C17H21NO4	1100	MetaboPharmHam
Sebacic acid	5.57	203.12946	202.12218	[M+H]+	TRUE	C10H18O4	2110	MetaboPharmHam
Sedoheptulose	0.89	211.07261	210.06533	[M+H]+	TRUE	C7H14O7	1100	MetaboPharmHam
Selegiline	7.39	188.14368	187.1364	[M+H]+	TRUE	C13H17N	2020	MetaboPharmHam
Sepiapterin	6.52	238.09044	237.08317	[M+H]+	TRUE	C9H11N5O3	1110	MetaboPharmHam
Serotonin	7.43	177.10279	176.09551	[M+H]+	TRUE	C10H12N2O	2100	MetaboPharmHam
Sisomicin	8.23	448.26755	447.26027	[M+H]+	TRUE	C19H37N5O7	1000	MetaboPharmHam
Sorbic acid	5.89	113.0597	112.05254	[M+H]+, [M-H2O+H]+	TRUE	C6H8O2	2010	MetaboPharmHam
Sorbitol	4.77	183.07683	182.06956	[M+H]+	TRUE	C6H14O6	1110	MetaboPharmHam
Spectinomycin	5.47	333.16719	332.15991	[M+H]+	TRUE	C14H24N2O7	2010	MetaboPharmHam
Sphinganine	11.86	302.30604	301.29877	[M+H]+	TRUE	C18H39NO2	2120	MetaboPharmHam
Sphingosine	17.57	300.29027	299.283	[M+H]+	TRUE	C18H37NO2	2110	MetaboPharmHam
Succinic acid	6.39	119.02724	118.01996	[M+H]+	TRUE	C4H6O4	1100	MetaboPharmHam
Succinylacetone	19.04	159.06526	158.05798	[M+H]+	TRUE	C7H10O4	2010	MetaboPharmHam
Sulfamethoxazole	15.97	254.0541	253.04682	[M+H]+	TRUE	C10H11N3O3S	1000	MetaboPharmHam
Sulfamethoxypyridazine	12.15	281.07767	280.0704	[M+H]+	TRUE	C11H12N4O3S	1010	MetaboPharmHam
Sulfaphenazole	14.33	337.07576	314.08623	[M+Na]+, [M-H2O+H]+	TRUE	C15H14N4O2S	1000	MetaboPharmHam
Sulfite	15	80.9736	79.96639	[M+H]+, [M-H2O+H]+	TRUE	O3S	1000	MetaboPharmHam
Tamoxifen	11.98	372.23661	371.22934	[M+H]+	TRUE	C26H29NO	1000	MetaboPharmHam
Tartaric acid	4.63	151.02485	150.01757	[M+H]+	TRUE	C4H6O6	2100	MetaboPharmHam
Taurocholic acid	8.64	516.29434	515.28707	[M+H]+	TRUE	C26H45NO7S	1200	MetaboPharmHam
Terbutaline	8.25	226.14513	225.13786	[M+H]+	TRUE	C12H19NO3	2000	MetaboPharmHam
Terephthalic acid	14.79	167.03402	166.02674	[M+H]+	TRUE	C8H6O4	2110	MetaboPharmHam
Tetracaine	11.46	265.19044	264.18316	[M+H]+	TRUE	C15H24N2O2	2010	MetaboPharmHam
Tetrahydrozoline	6.29	201.13922	200.13194	[M+H]+	TRUE	C13H16N2	2020	MetaboPharmHam
Thiamine	10.23	266.12081	265.11353	[M+H]+	TRUE	C12H17N4OS	2010	MetaboPharmHam
Thymidine	8.71	243.08806	242.08078	[M+H]+	TRUE	C10H14N2O5	1120	MetaboPharmHam
Thymine	4.51	127.05031	126.04304	[M+H]+	TRUE	C5H6N2O2	2200	MetaboPharmHam
Timolol	12.65	317.17303	316.16575	[M+H]+	TRUE	C13H24N4O3S	1000	MetaboPharmHam
Trans-Ferulic acid	6.35	195.05893	194.05165	[M+H]+	TRUE	C10H10O4	1120	MetaboPharmHam
Traumatic acid	10.07	229.14339	228.13612	[M+H]+	TRUE	C12H20O4	2200	MetaboPharmHam
Trehalose	10.3	343.12566	342.11838	[M+H]+	TRUE	C12H22O11	1100	MetaboPharmHam
Triethylamine	2.19	102.12782	101.12054	[M+H]+	TRUE	C6H15N	2220	MetaboPharmHam
Trimethoprim	13.15	313.12659	290.1371	[M+Na]+, [M+K]+	TRUE	C14H18N4O3	2010	MetaboPharmHam
Trimethylamine	1.07	60.08103	59.07375	[M+H]+	TRUE	C3H9N	2200	MetaboPharmHam
Trimethylamine N-oxide	8.67	76.07621	75.06893	[M+H]+, [M-H2O+H]+	TRUE	C3H9NO	2120	MetaboPharmHam
Triprolidine	12.28	279.19352	278.18625	[M+H]+	TRUE	C19H22N2	1000	MetaboPharmHam
Tryptamine	5.53	161.1059	160.09862	[M+H]+	TRUE	C10H12N2	2220	MetaboPharmHam
Tryptophanol	9.29	162.09144	161.08432	[M+H]+, [M+Na]+	TRUE	C10H11NO	2220	MetaboPharmHam
Tulobuterol	5.58	228.12071	227.11344	[M+H]+	TRUE	C12H18ClNO	1000	MetaboPharmHam
Umbelliferone	7.14	163.03291	162.02564	[M+H]+	TRUE	C9H6O3	1000	MetaboPharmHam
Undecanedioic acid	5.12	217.14984	216.14256	[M+H]+	TRUE	C11H20O4	2110	MetaboPharmHam
Ureidopropionic acid	6.75	133.06807	132.06079	[M+H]+	TRUE	C4H8N2O3	1120	MetaboPharmHam
Uric acid	2.26	169.03545	168.02817	[M+H]+	TRUE	C5H4N4O3	2020	MetaboPharmHam
Uridine	12.92	245.07863	244.07135	[M+H]+	TRUE	C9H12N2O6	2010	MetaboPharmHam
Uridine diphosphate-N-acetylglucosamine	20.21	608.09633	607.08905	[M+H]+, [M+H]+	TRUE	C17H27N3O17P2	1000	MetaboPharmHam
Urocanic acid	2.24	139.05041	138.04312	[M+H]+, [M-H2O+H]+	TRUE	C6H6N2O2	2210	MetaboPharmHam
Valeric acid	10.56	103.07543	102.06815	[M+H]+	TRUE	C5H10O2	2120	MetaboPharmHam
Valproic acid	12.16	145.12254	144.11526	[M+H]+	TRUE	C8H16O2	2210	MetaboPharmHam
Xanthosine	5.9	285.09178	284.08451	[M+H]+	TRUE	C10H12N4O6	1110	MetaboPharmHam
Xanthurenic acid	11.89	206.04386	205.03659	[M+H]+	TRUE	C10H7NO4	2100	MetaboPharmHam
Xylazine	9.99	221.11507	220.10779	[M+H]+	TRUE	C12H16N2S	1000	MetaboPharmHam
METABOLITES_END
#END