#METABOLOMICS WORKBENCH spbaba01_20211215_104225 DATATRACK_ID:2986 STUDY_ID:ST002056 ANALYSIS_ID:AN003348 PROJECT_ID:PR001301
VERSION             	1
CREATED_ON             	January 7, 2022, 8:35 am
#PROJECT
PR:PROJECT_TITLE                 	Integrated multilayer omics reveals the genomic, proteomic and metabolic
PR:PROJECT_TITLE                 	influences of the histidyl dipeptides on heart
PR:PROJECT_TYPE                  	Triomics of WT and Carnosin synthase transgenic heart MSTFA dervitization
PR:PROJECT_SUMMARY               	Histidyl dipeptides, such as carnosine, present in a micro-millimolar ranges in
PR:PROJECT_SUMMARY               	the heart, are synthesized via the enzyme carnosine synthase (Carns). These
PR:PROJECT_SUMMARY               	dipeptides facilitate glycolysis by proton buffering, form conjugates with
PR:PROJECT_SUMMARY               	reactive aldehydes, such as acrolein, and attenuate ischemia and reperfusion
PR:PROJECT_SUMMARY               	injury. While these dipeptides exhibit multifunctional properties, a composite
PR:PROJECT_SUMMARY               	understanding of their roles in myocardium is lacking. To identify the landscape
PR:PROJECT_SUMMARY               	of histidyl dipeptide mediated responses in the heart, we used a triomics
PR:PROJECT_SUMMARY               	approach of genome wide RNA sequencing, global proteomics and unbiased
PR:PROJECT_SUMMARY               	metabolomics in the cardio specific Carns transgenic (Tg) mice and integrated
PR:PROJECT_SUMMARY               	the three data sets. Our result show higher myocardial levels of histidyl
PR:PROJECT_SUMMARY               	dipeptides lead to extensive changes in several microRNAs, which could target
PR:PROJECT_SUMMARY               	the expression of contractile proteins, beta-fatty acid oxidation and citric
PR:PROJECT_SUMMARY               	acid cycle (TCA) enzymes. Global proteomics shows, expression of contractile
PR:PROJECT_SUMMARY               	proteins, enzymes of beta-fatty acid oxidation and TCA cycle, were enriched in
PR:PROJECT_SUMMARY               	the CarnsTg heart. Under aerobic conditions, the CarnsTg hearts had lower levels
PR:PROJECT_SUMMARY               	of short and long-chain fatty acids and TCA cycle intermediate-succinic acid,
PR:PROJECT_SUMMARY               	whereas, under ischemic conditions the accumulation of fatty acids and TCA cycle
PR:PROJECT_SUMMARY               	intermediates were significantly attenuated in the CarnsTg heart. Integration of
PR:PROJECT_SUMMARY               	multiple data sets suggests that beta-fatty acid oxidation and TCA cycle
PR:PROJECT_SUMMARY               	pathways exhibited correlative changes in the CarnsTg hearts at all three
PR:PROJECT_SUMMARY               	levels. Our triomics approach shows histidyl dipeptides are critical regulators
PR:PROJECT_SUMMARY               	of myocardial structure, function and energetics.
PR:INSTITUTE                     	University of Louisville
PR:DEPARTMENT                    	Medicine
PR:LABORATORY                    	Diabetes and Obesity Center
PR:LAST_NAME                     	Baba
PR:FIRST_NAME                    	Shahid
PR:ADDRESS                       	580 S. Preston St
PR:EMAIL                         	spbaba01@louisville.edu
PR:PHONE                         	5028524274
PR:FUNDING_SOURCE                	NIH
#STUDY
ST:STUDY_TITLE                   	Integrated Multilayer Omics Reveals the Genomic, Proteomic and Metabolic
ST:STUDY_TITLE                   	Influences of the Histidyl Dipeptides on Heart
ST:STUDY_SUMMARY                 	Histidyl dipeptides, such as carnosine, present in a micro-millimolar ranges in
ST:STUDY_SUMMARY                 	the heart, are synthesized via the enzyme carnosine synthase (Carns). These
ST:STUDY_SUMMARY                 	dipeptides facilitate glycolysis by proton buffering, form conjugates with
ST:STUDY_SUMMARY                 	reactive aldehydes, such as acrolein, and attenuate ischemia and reperfusion
ST:STUDY_SUMMARY                 	injury. While these dipeptides exhibit multifunctional properties, a composite
ST:STUDY_SUMMARY                 	understanding of their roles in myocardium is lacking. To identify the landscape
ST:STUDY_SUMMARY                 	of histidyl dipeptide mediated responses in the heart, we used a triomics
ST:STUDY_SUMMARY                 	approach of genome wide RNA sequencing, global proteomics and unbiased
ST:STUDY_SUMMARY                 	metabolomics in the cardio specific Carns transgenic (Tg) mice and integrated
ST:STUDY_SUMMARY                 	the three data sets. Our result show higher myocardial levels of histidyl
ST:STUDY_SUMMARY                 	dipeptides lead to extensive changes in several microRNAs, which could target
ST:STUDY_SUMMARY                 	the expression of contractile proteins, beta-fatty acid oxidation and citric
ST:STUDY_SUMMARY                 	acid cycle (TCA) enzymes. Global proteomics shows, expression of contractile
ST:STUDY_SUMMARY                 	proteins, enzymes of beta-fatty acid oxidation and TCA cycle, were enriched in
ST:STUDY_SUMMARY                 	the CarnsTg heart. Under aerobic conditions, the CarnsTg hearts had lower levels
ST:STUDY_SUMMARY                 	of short and long-chain fatty acids and TCA cycle intermediate-succinic acid,
ST:STUDY_SUMMARY                 	whereas, under ischemic conditions the accumulation of fatty acids and TCA cycle
ST:STUDY_SUMMARY                 	intermediates were significantly attenuated in the CarnsTg heart. Integration of
ST:STUDY_SUMMARY                 	multiple data sets suggests that beta-fatty acid oxidation and TCA cycle
ST:STUDY_SUMMARY                 	pathways exhibited correlative changes in the CarnsTg hearts at all three
ST:STUDY_SUMMARY                 	levels. Our triomics approach shows histidyl dipeptides are critical regulators
ST:STUDY_SUMMARY                 	of myocardial structure, function and energetics.
ST:INSTITUTE                     	University of Louisville
ST:LAST_NAME                     	Baba
ST:FIRST_NAME                    	Shahid
ST:ADDRESS                       	580 S. Preston St
ST:EMAIL                         	spbaba01@louisville.edu
ST:NUM_GROUPS                    	4
ST:STUDY_TYPE                    	Triomics
ST:PHONE                         	5028524274
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:AGE_OR_AGE_RANGE              	8-12 weeks
SU:GENDER                        	Male
#FACTORS
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	CarnsTG1	Genotype:CarnsTG	
SUBJECT_SAMPLE_FACTORS           	-	CarnsTG2	Genotype:CarnsTG	
SUBJECT_SAMPLE_FACTORS           	-	CarnsTG3	Genotype:CarnsTG	
SUBJECT_SAMPLE_FACTORS           	-	CarnsTG4	Genotype:CarnsTG	
SUBJECT_SAMPLE_FACTORS           	-	WT1	Genotype:Wild-type	
SUBJECT_SAMPLE_FACTORS           	-	WT2	Genotype:Wild-type	
SUBJECT_SAMPLE_FACTORS           	-	WT3	Genotype:Wild-type	
SUBJECT_SAMPLE_FACTORS           	-	WT4	Genotype:Wild-type	
#COLLECTION
CO:COLLECTION_SUMMARY            	To determine the effects of the Carns overexpression on the global cardio
CO:COLLECTION_SUMMARY            	metabolomic profile under the basal conditions, hearts were collected from the
CO:COLLECTION_SUMMARY            	WT and CarnsTg mice upon sacrifice and snap-frozen in liquid nitrogen.
CO:COLLECTION_PROTOCOL_ID        	18404
CO:COLLECTION_PROTOCOL_FILENAME  	Metabolomics
CO:COLLECTION_PROTOCOL_COMMENTS  	Effect of Carns overexpression
CO:SAMPLE_TYPE                   	Heart
CO:COLLECTION_LOCATION           	University of Louisville
CO:STORAGE_CONDITIONS            	-80℃
CO:COLLECTION_TUBE_TEMP          	-80
#TREATMENT
TR:TREATMENT_SUMMARY             	To determine the changes in the cardio metabolomic profile associated with the
TR:TREATMENT_SUMMARY             	ischemic injury and whether Carns overexpression influences the cardiac
TR:TREATMENT_SUMMARY             	metabolism, isolated hearts from the WT and CarnsTg mice hearts were perfused in
TR:TREATMENT_SUMMARY             	the Langendorff mode for 35 min, perfused for 20 min followed by 5 min of
TR:TREATMENT_SUMMARY             	ischemia and perfused for 20 min followed by 15 min of ischemia as described
TR:TREATMENT_SUMMARY             	previousl
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	To extract polar metabolites, 800 µL of methanol was added to 200 µL of
SP:SAMPLEPREP_SUMMARY            	homogenized heart sample. Mixture was vortexed for 2 min and then placed on ice
SP:SAMPLEPREP_SUMMARY            	for 10 min, followed by another 2 min of vortex mixing, and centrifuged at
SP:SAMPLEPREP_SUMMARY            	15,000 rpm for 20 min at 4 °C. Supernatant was transferred into a glass vial
SP:SAMPLEPREP_SUMMARY            	and dried in a SpeedVac evaporator to remove methanol, followed by
SP:SAMPLEPREP_SUMMARY            	lyophilization to remove water. The dried metabolite extract was dissolved with
SP:SAMPLEPREP_SUMMARY            	30 µL of 20 mg/mL methoxyamine hydrochloride pyridine solution followed by
SP:SAMPLEPREP_SUMMARY            	vigorous vortex mixing for 1 min. Methoxylation was performed by sonicating the
SP:SAMPLEPREP_SUMMARY            	sample for 20 min and incubation at 60 °C for 1 h. Derivatization was performed
SP:SAMPLEPREP_SUMMARY            	by adding 20 µL of N-trimethylsilyl-N-methyl trifluoroacetamide (MSTFA) or
SP:SAMPLEPREP_SUMMARY            	N-Methyl-N-tert-butyldimethysilyltrifuoroacetamide (MTBSTFA) with 1%
SP:SAMPLEPREP_SUMMARY            	trimethylchlorosilane to the glass vial. Samples were incubated for 1 h at 60
SP:SAMPLEPREP_SUMMARY            	°C and the mixture was transferred to a GC vial for analysis. Pooled samples
SP:SAMPLEPREP_SUMMARY            	were prepared by mixing 30 µL of derivatized metabolite extract from each
SP:SAMPLEPREP_SUMMARY            	sample to monitor the instrumental variations during the course of GC×GC-MS
SP:SAMPLEPREP_SUMMARY            	analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	The extracted and derivatized samples were analyzed on a LECO Pegasus GC×GC-TOF
CH:CHROMATOGRAPHY_SUMMARY        	MS instrument (LECO Corp., St. Joseph, MI, USA) coupled to an Agilent 6890 gas
CH:CHROMATOGRAPHY_SUMMARY        	chromatography and a Gerstel MPS2 autosampler (GERSTEL Inc., Linthicum, MD,
CH:CHROMATOGRAPHY_SUMMARY        	USA), featuring a LECO two-stage cryogenic modulator and secondary oven. The
CH:CHROMATOGRAPHY_SUMMARY        	primary column was a 60 m × 0.25 mm 1dc × 0.25 µm 1df DB-5 ms GC capillary
CH:CHROMATOGRAPHY_SUMMARY        	column (phenyl arylene polymer virtually equivalent to
CH:CHROMATOGRAPHY_SUMMARY        	(5%-phenyl)-methylpolysiloxane). The secondary GC column 1 m × 0.25 mm 2dc ×
CH:CHROMATOGRAPHY_SUMMARY        	0.25 µm 2df, DB-17 ms ((50% phenyl)-methylpolysiloxane) was placed inside the
CH:CHROMATOGRAPHY_SUMMARY        	secondary GC oven following the thermal modulator. Both columns were obtained
CH:CHROMATOGRAPHY_SUMMARY        	from Agilent Technologies (Agilent Technologies J&W, Santa Clara, CA, USA) and
CH:CHROMATOGRAPHY_SUMMARY        	were connected through a press fit connector. The helium carrier gas (99.999%
CH:CHROMATOGRAPHY_SUMMARY        	purity) flow rate was set to 2.0 mL/min at a corrected constant flow via
CH:CHROMATOGRAPHY_SUMMARY        	pressure ramps. The inlet temperature was set at 280 °C. The primary column
CH:CHROMATOGRAPHY_SUMMARY        	temperature was programmed with an initial temperature of 60 °C for 0.5 min,
CH:CHROMATOGRAPHY_SUMMARY        	then ramped at 5°C/min to 270 °C, and maintained for 15 min. The secondary
CH:CHROMATOGRAPHY_SUMMARY        	column temperature program was set to an initial temperature of 70 °C for 0.5
CH:CHROMATOGRAPHY_SUMMARY        	min and then ramped at the same temperature gradient employed in the first
CH:CHROMATOGRAPHY_SUMMARY        	column to 280 °C, accordingly. The thermal modulator was set to 15 °C relative
CH:CHROMATOGRAPHY_SUMMARY        	to the primary oven and a modulation time was 2s. The mass range was set as
CH:CHROMATOGRAPHY_SUMMARY        	29-800 m/z with an acquisition rate of 200 mass spectra per second. The ion
CH:CHROMATOGRAPHY_SUMMARY        	source chamber was 230°C with the transfer line temperature of 280°C, and the
CH:CHROMATOGRAPHY_SUMMARY        	detector voltage was 1440 V with electron energy of 70 eV. The acceleration
CH:CHROMATOGRAPHY_SUMMARY        	voltage was turned on after a solvent delay of 544 s, the split ratio was set at
CH:CHROMATOGRAPHY_SUMMARY        	10:1.
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Agilent 6890N
CH:COLUMN_NAME                   	Agilent DB5-MS (60m × 0.25mm, 0.25um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Leco Pegasus III GC TOF
MS:INSTRUMENT_TYPE               	GC x GC-TOF
MS:MS_TYPE                       	EI
MS:ION_MODE                      	UNSPECIFIED
MS:MS_COMMENTS                   	None
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	intensity
MS_METABOLITE_DATA_START
Samples	CarnsTG1	CarnsTG2	CarnsTG3	CarnsTG4	WT1	WT2	WT3	WT4
Factors	Genotype:CarnsTG	Genotype:CarnsTG	Genotype:CarnsTG	Genotype:CarnsTG	Genotype:Wild-type	Genotype:Wild-type	Genotype:Wild-type	Genotype:Wild-type
(Aminooxy)acetic acid, 2TBDMS derivative	1015646	1040729	910757	653449	1178562	1285733	1214331	1017974
(2R)-Pyrrolidine-1,2-dicarboxylic acid, bis(tert-butyldimethylsilyl) ester	39593	37984	92149	53183	48812	35911	42588	63643
1,3-Dihydro-1,3-dioxo-5-isobenzofurancarboxylic acid	45412	53629	34607	21753	61366	57328	61507	89971
1-Butanol, TBDMS derivative	2040435	2195037	2076864	2236466	2086849	2033440	1807911	1679078
1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine	11074	11547	12381	14925	12369	12314	13288	11491
2-Bromotetradecane	0	11930	0	10169	7083	0	0	6502
2'-Deoxyguanosine 5'-monophosphate	53295	63793	39198	38833	40958	59342	55739	54224
2-Hydroxy-3-methylbutyric acid, 2TBDMS derivative	4801	6711	11994	5199	3672	5386	0	0
2-Hydroxybutanoic acid, 2TBDMS derivative	6537	0	7122	5329	5702	0	0	6458
Pentanedioic acid, 2-[(tert-butyldimethylsilyl)oxy]-, bis(tert-butyldimethylsilyl) ester	21772	15017	15482	18448	20452	0	30672	17674
2'-Methoxy-à-naphthoflavone	19490	17110	13216	0	12319	21976	0	4833
2-Methoxyethanol, TBDMS derivative	43330	47257	41619	44238	41263	41003	40520	43502
2-Pentanol, TBDMS derivative	34197	43125	43835	38990	36771	37166	33609	35402
2-Tridecen-1-ol, (E)-	4120	0	4267	6169	5421	5772	5172	0
3,3-Dimethyl-2-butanol, TBDMS derivative	17541	20745	20748	18633	16795	18332	11720	18254
3,4-hydroxyphenylpyruvic acid MTBSTFA Deri	2845443	2685942	3020573	3082536	2995567	2872074	2415158	3040883
3-Aminobutyric acid, 2TBDMS derivative	49362	54970	58499	54560	65058	67360	56314	73327
3-Hydroxy-3-phenylpropionic acid, 2TBDMS derivative	37644	0	40264	38051	41115	43237	37187	41878
3-Hydroxybutyric acid, (R)-, 2TBDMS derivative	34828	15981	51836	55852	38900	19310	59513	42465
Propanoic acid, 3-[(tert-butyldimethylsilyl)oxy]-2-methyl-, tert-butyldimethylsilyl ester	17484	8666	33971	26335	21449	10361	21910	21106
3-Pyridinol, TBDMS derivative	44712	46240	26968	25135	30711	44469	37591	29765
5-Aminolevulinic acid	22517	21868	18136	18488	23946	0	0	17471
6-Hydroxy-7-methoxycoumarin	34016	31819	34257	0	37025	16911	0	26187
9-Hexadecenoic acid, (Z)-, TBDMS derivative	24319	33653	99881	119347	105500	37494	36260	48496
á-Alanine, 2TBDMS derivative	3867	4679	7798	11574	8643	5372	11001	5475
N,N'-Bis(tert-butyldimethylsilyl)acetamidine	2838142	1601202	2529695	2588729	1626151	2744498	1552623	2921222
Adenine, 2TBDMS derivative	14668	7833	5955	4930	8016	8029	8077	7075
Alanylglycine, 2TBDMS derivative	18210	21068	13062	15361	19394	22399	17726	19289
Arachidonic Acid, TBDMS derivative	120568	158304	114621	144805	140952	134065	139887	105728
Tris(tert-butyldimethylsilyloxy)arsane	21518	21354	0	0	20296	22645	24991	21378
Benzoic Acid, TBDMS derivative	5525	6118	0	6276	6012	0	0	6202
Carbonic acid, 2-dimethylaminoethyl 2-methoxyethyl ester	57524	70897	35803	16074	79428	86890	77881	111559
Cholesta-4,6-dien-3-one	0	939	0	848	771	793	0	0
Cholesterol, TBDMS derivative	115874	85090	0	110014	90435	110794	0	126274
Citric acid, 4TBDMS derivative	1295932	671558	609507	549969	698407	948368	627269	1010913
Danthron	23205	20590	0	24139	21831	24052	26916	27349
Di-n-octyl phthalate	0	27231	28606	0	25104	26197	24674	25423
DL-Glyceraldehyde, 2TBDMS derivative	872897	825853	1253102	944032	952974	765261	793545	988399
Dodecanal, O-methyloxime	0	2076	2420	1811	3276	3818	3178	2771
Dodecanoic acid, TBDMS derivative	21683	16525	11126	16088	16188	15805	17968	19385
D-Pipecolic acid, TBDMS derivative	13372	0	6776	0	0	19616	0	15097
D-Pyroglutamic acid, 2TBDMS derivative	720176	621109	341084	311425	549439	650093	788416	552703
Erythrono-1,4-lactone, 2TBDMS derivative	663857	625590	684930	728802	801161	674108	724082	1065082
Ethanolamine, 2TBDMS derivative	35831	38318	42646	51302	43322	31008	42231	32789
Ethanone, 1-(2-pyridinyl)-	0	46648	32433	58292	38646	0	33448	24142
Ethyl (tert-butyldimethylsilyl)oxycarbamate	49900	43211	81309	28211	0	63651	31104	0
2-(Ethylamino)ethanol, tert-butyldimethylsilyl) ether	735245	0	817704	1103542	828401	719056	0	603716
Ethylene glycol, 2TBDMS derivative	1314244	2010005	1483131	1511534	1919050	1869206	1864590	1416521
2-Butenedioic acid, 2TBDMS derivative	38692	32151	33049	28257	35776	25378	52592	45000
Glycerol, 3TBDMS derivative	252102	166485	409163	339841	390665	203877	285211	222842
Glycine, 2TBDMS derivative	130618	132131	48270	35444	82570	128937	142702	97979
Glycolic acid, 2TBDMS derivative	29390	30613	33692	26497	27254	33135	26511	33360
Heptadecanoic acid, TBDMS derivative	20818	23419	16664	16893	18355	21566	20396	18072
Hydroquinone, TBDMS derivative	19961	18615	25949	0	21794	25395	22623	29027
Hypoxanthine, 2TBDMS derivative	163796	158747	180256	155381	191765	126169	187168	148404
Ibutilide	0	0	25401	35273	29324	21001	23474	23761
Isocitric acid lactone, 2TBDMS derivative	51957	62891	79575	45721	72354	74163	32443	56970
Isoleucine, 2TBDMS derivative	77825	49374	60868	60347	55081	44143	62753	56544
Isopropylamine, N-tert-butyldimethylsilyl-	91434	114428	100315	119323	94812	80542	82778	87309
Lactic acid, 2TBDMS derivative	0	3430	2264	3165	2659	2947	5685	0
L-Alanine, 2TBDMS derivative	700737	577106	660937	618116	615899	515352	728468	648104
L-Asparagine, 3TBDMS derivative	11286	10460	8337	7182	9208	10682	12058	11173
L-Aspartic acid, 3TBDMS derivative	861412	967279	417902	604015	636342	798224	781937	725064
L-Cysteine, 3TBDMS derivative	0	11107	18408	29040	30469	0	24168	0
L-Glutamic acid, 3TBDMS derivative	1704092	1553984	1194134	1212009	1463575	1470795	1567068	1366577
L-Glutamine, 3TBDMS derivative	425494	310051	114857	138211	255508	326584	381571	285847
L-Histidine, N,1-bis(tert-butyldimethylsilyl)-, tert-butyldimethylsilyl ester	47993	23155	0	0	15737	0	23005	0
Linoelaidic acid, tert.-butyldimerthylsilyl ester	374049	401817	425588	382325	392786	408445	386616	364943
L-Leucine, 2TBDMS derivative	108959	80135	105166	99638	77641	66645	89503	93501
L-Lysine, 3TBDMS derivative	141863	111442	130156	88240	142235	115227	129422	139252
L-Methionine, 2TBDMS derivative	60249	58057	69849	43866	66608	60493	62902	91561
L-Ornithine, 3TBDMS derivative	29003	24455	27790	21240	26397	23051	25237	32991
L-Phenylalanine, 2TBDMS derivative	65213	48951	71205	56112	48442	52171	56864	65434
L-Proline, 2TBDMS derivative	15421	15128	18869	14479	18931	16281	16637	23296
L-Pyroglutamic acid, 2TBDMS derivative	63550	46136	56500	35401	17522	18678	19457	32064
L-Serine, 3TBDMS derivative	364352	340200	383404	352428	369597	408589	397365	586398
L-Threonine, 3TBDMS derivative	71094	123397	137209	175353	179271	135777	182707	165316
L-Tyrosine, 3TBDMS derivative	102841	78357	112185	90602	110716	61024	106066	134004
L-Valine, 2TBDMS derivative	57276	44520	56915	53120	50355	46837	52814	54413
Malic acid, 3TBDMS derivative	608911	1006062	730804	642589	943665	1256162	1045251	1459135
Metharbital	9085	0	13319	26723	6075	0	6899	0
Methoxyacetic acid, TBDMS derivative	8454	0	8113	9390	9145	9167	9101	10566
Methyl lactate, TBDMS derivative	22644	15375	37560	28498	30088	15398	19153	15660
Methylmalonic acid, 2TBDMS derivative	73721	43263	105560	89473	0	51037	70684	0
Myristic acid, TBDMS derivative	12776	12274	26530	29888	24867	13989	14393	17207
Naphtho[2,3-b]furan-4,9-dione	15055	24490	0	30501	0	22717	37219	0
Neopentyl alcohol, TBDMS derivative	0	0	8124	7389	7902	7442	0	7005
Niacinamide, TBDMS derivative	317721	313037	224293	205082	278074	329190	368321	277898
Nizatidine	29338	40612	117273	101417	86357	57068	42659	59799
N-Methyldodecanamide	0	8996	0	7042	8725	7180	0	6888
Nonanoic acid, TBDMS derivative	6748	10185	7642	7002	6852	5825	8032	0
Nonanoyl chloride	11832	13539	8254	7267	10183	12434	12502	9690
Oleamide, TBDMS derivative	28381	27225	23135	39436	0	0	22284	19802
Oleic Acid, (E)-, TBDMS derivative	269133	321352	426556	391122	396500	344515	322088	307342
Palmitic Acid, TBDMS derivative	886509	1002090	933112	1096470	942557	962561	1002395	859595
Pentadecanoic acid, TBDMS derivative	5685	6019	5393	6966	6754	5564	4743	5187
Phosphoric acid, tris(tert-butyldimethylsilyl) ester	1266385	645129	1239495	1420191	1481795	1437524	1203259	1819480
Phthalic acid, hept-3-yl isohexyl ester	0	44671	356964	0	357088	0	0	371904
Pipecolic acid, 2TBDMS derivative	37336	39002	22301	44618	31610	36609	28584	23536
Propanoic acid, TBDMS derivative	118147	117749	98937	127904	127129	136475	146791	158029
Propargyl alcohol, TBDMS derivative	73261	80361	53985	0	62057	74731	74454	60423
Stearic acid, TBDMS derivative	880103	997638	830587	821693	849467	959665	915407	856349
Butanedioic acid, 2TBDMS derivative	4529	5353	5276	0	6090	6025	0	7178
Sulfurous acid, 2-ethylhexyl hexyl ester	0	4533	0	3754	3997	4037	3307	4369
Taurine, 2TBDMS derivative	3647183	3437993	2225259	711325	2990833	3515210	2519055	3488839
Thymol, TBDMS derivative	64031	82769	31385	17446	44219	74180	88722	58316
Tianeptine	53221	0	60796	54874	60317	52186	66502	48022
trans-1-Chloro-2-trimethylsilyloxycyclohexane	0	39511	37388	41627	40090	42499	0	46932
Undecanamide, 11-bromo-	66094	0	0	82385	0	60665	55696	0
Uracil, 2TBDMS derivative	9302	8527	15519	18429	21782	13222	17271	13921
Urea, 2TBDMS derivative	1235549	1342446	1507491	1398797	1317407	1187888	1115703	1277275
1-(2-Methoxyethoxy)-2-methyl-2-propanol, TMS derivative	0	0	41552	19271	10106	10757	12467	0
6-Methoxy-2-hexanol, TMS derivative	126548	103694	100805	123035	91214	93684	70512	52180
Propanedioic acid, 2TMS derivative	453890	511668	402998	449065	366899	436046	0	342640
Methanesulfonic acid, TMS derivative	58763	73790	61089	39078	78925	70739	70636	110390
1-Methyl-1H-tetrazol-5-amine, TMS derivative	3151841	3169463	2491074	1846127	2317258	3063767	3138475	363728
Methylmalonic acid, 2TMS derivative	11417	0	0	13665	0	10480	11772	12922
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-1,3-dimethyl-5-(1-methylpropyl)-	63289	56027	76531	208330	63776	53240	86068	31340
1-Hexanol, TMS derivative	0	12781	14607	12146	12424	13547	12134	12907
Itaconic acid, 2TMS derivative	16093	21548	24530	39706	27884	21992	21760	15303
2-(Methylamino)ethanol, tert-butyldimethylsilyl ether	14654	16453	0	0	0	16317	15608	11993
5-Nonanol, TMS derivative	0	10085	8445	8799	0	7995	9834	11353
Methyl aminoacetate, 2TMS derivative	77070	118496	41428	28246	42663	110834	56929	67008
Propanoic acid, 3-[methyl[2-oxo-2-[(trimethylsilyl)oxy]ethyl]amino]-3-oxo-, trimethylsilyl ester	30774	0	41686	22646	24290	18989	28056	49233
2-Ethoxyethanol, TMS derivative	18908	20425	19117	18639	18401	19261	19222	20920
2-Butenoic acid, 2-[(trimethylsilyl)oxy]-, trimethylsilyl ester	2325	0	0	1335	1670	1828	1606	1730
3,4-Dihydroxyhydrocinnamic acid, 3TMS derivative	54056	0	85077	0	72112	59468	0	0
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name
(Aminooxy)acetic acid, 2TBDMS derivative
(2R)-Pyrrolidine-1,2-dicarboxylic acid, bis(tert-butyldimethylsilyl) ester
1,3-Dihydro-1,3-dioxo-5-isobenzofurancarboxylic acid
1-Butanol, TBDMS derivative
1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine
2-Bromotetradecane
2'-Deoxyguanosine 5'-monophosphate
2-Hydroxy-3-methylbutyric acid, 2TBDMS derivative
2-Hydroxybutanoic acid, 2TBDMS derivative
Pentanedioic acid, 2-[(tert-butyldimethylsilyl)oxy]-, bis(tert-butyldimethylsilyl) ester
2'-Methoxy-à-naphthoflavone
2-Methoxyethanol, TBDMS derivative
2-Pentanol, TBDMS derivative
2-Tridecen-1-ol, (E)-
3,3-Dimethyl-2-butanol, TBDMS derivative
3,4-hydroxyphenylpyruvic acid MTBSTFA Deri
3-Aminobutyric acid, 2TBDMS derivative
3-Hydroxy-3-phenylpropionic acid, 2TBDMS derivative
3-Hydroxybutyric acid, (R)-, 2TBDMS derivative
Propanoic acid, 3-[(tert-butyldimethylsilyl)oxy]-2-methyl-, tert-butyldimethylsilyl ester
3-Pyridinol, TBDMS derivative
5-Aminolevulinic acid
6-Hydroxy-7-methoxycoumarin
9-Hexadecenoic acid, (Z)-, TBDMS derivative
á-Alanine, 2TBDMS derivative
N,N'-Bis(tert-butyldimethylsilyl)acetamidine
Adenine, 2TBDMS derivative
Alanylglycine, 2TBDMS derivative
Arachidonic Acid, TBDMS derivative
Tris(tert-butyldimethylsilyloxy)arsane
Benzoic Acid, TBDMS derivative
Carbonic acid, 2-dimethylaminoethyl 2-methoxyethyl ester
Cholesta-4,6-dien-3-one
Cholesterol, TBDMS derivative
Citric acid, 4TBDMS derivative
Danthron
Di-n-octyl phthalate
DL-Glyceraldehyde, 2TBDMS derivative
Dodecanal, O-methyloxime
Dodecanoic acid, TBDMS derivative
D-Pipecolic acid, TBDMS derivative
D-Pyroglutamic acid, 2TBDMS derivative
Erythrono-1,4-lactone, 2TBDMS derivative
Ethanolamine, 2TBDMS derivative
Ethanone, 1-(2-pyridinyl)-
Ethyl (tert-butyldimethylsilyl)oxycarbamate
2-(Ethylamino)ethanol, tert-butyldimethylsilyl) ether
Ethylene glycol, 2TBDMS derivative
2-Butenedioic acid, 2TBDMS derivative
Glycerol, 3TBDMS derivative
Glycine, 2TBDMS derivative
Glycolic acid, 2TBDMS derivative
Heptadecanoic acid, TBDMS derivative
Hydroquinone, TBDMS derivative
Hypoxanthine, 2TBDMS derivative
Ibutilide
Isocitric acid lactone, 2TBDMS derivative
Isoleucine, 2TBDMS derivative
Isopropylamine, N-tert-butyldimethylsilyl-
Lactic acid, 2TBDMS derivative
L-Alanine, 2TBDMS derivative
L-Asparagine, 3TBDMS derivative
L-Aspartic acid, 3TBDMS derivative
L-Cysteine, 3TBDMS derivative
L-Glutamic acid, 3TBDMS derivative
L-Glutamine, 3TBDMS derivative
L-Histidine, N,1-bis(tert-butyldimethylsilyl)-, tert-butyldimethylsilyl ester
Linoelaidic acid, tert.-butyldimerthylsilyl ester
L-Leucine, 2TBDMS derivative
L-Lysine, 3TBDMS derivative
L-Methionine, 2TBDMS derivative
L-Ornithine, 3TBDMS derivative
L-Phenylalanine, 2TBDMS derivative
L-Proline, 2TBDMS derivative
L-Pyroglutamic acid, 2TBDMS derivative
L-Serine, 3TBDMS derivative
L-Threonine, 3TBDMS derivative
L-Tyrosine, 3TBDMS derivative
L-Valine, 2TBDMS derivative
Malic acid, 3TBDMS derivative
Metharbital
Methoxyacetic acid, TBDMS derivative
Methyl lactate, TBDMS derivative
Methylmalonic acid, 2TBDMS derivative
Myristic acid, TBDMS derivative
Naphtho[2,3-b]furan-4,9-dione
Neopentyl alcohol, TBDMS derivative
Niacinamide, TBDMS derivative
Nizatidine
N-Methyldodecanamide
Nonanoic acid, TBDMS derivative
Nonanoyl chloride
Oleamide, TBDMS derivative
Oleic Acid, (E)-, TBDMS derivative
Palmitic Acid, TBDMS derivative
Pentadecanoic acid, TBDMS derivative
Phosphoric acid, tris(tert-butyldimethylsilyl) ester
Phthalic acid, hept-3-yl isohexyl ester
Pipecolic acid, 2TBDMS derivative
Propanoic acid, TBDMS derivative
Propargyl alcohol, TBDMS derivative
Stearic acid, TBDMS derivative
Butanedioic acid, 2TBDMS derivative
Sulfurous acid, 2-ethylhexyl hexyl ester
Taurine, 2TBDMS derivative
Thymol, TBDMS derivative
Tianeptine
trans-1-Chloro-2-trimethylsilyloxycyclohexane
Undecanamide, 11-bromo-
Uracil, 2TBDMS derivative
Urea, 2TBDMS derivative
1-(2-Methoxyethoxy)-2-methyl-2-propanol, TMS derivative
6-Methoxy-2-hexanol, TMS derivative
Propanedioic acid, 2TMS derivative
Methanesulfonic acid, TMS derivative
1-Methyl-1H-tetrazol-5-amine, TMS derivative
Methylmalonic acid, 2TMS derivative
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-1,3-dimethyl-5-(1-methylpropyl)-
1-Hexanol, TMS derivative
Itaconic acid, 2TMS derivative
2-(Methylamino)ethanol, tert-butyldimethylsilyl ether
5-Nonanol, TMS derivative
Methyl aminoacetate, 2TMS derivative
Propanoic acid, 3-[methyl[2-oxo-2-[(trimethylsilyl)oxy]ethyl]amino]-3-oxo-, trimethylsilyl ester
2-Ethoxyethanol, TMS derivative
2-Butenoic acid, 2-[(trimethylsilyl)oxy]-, trimethylsilyl ester
3,4-Dihydroxyhydrocinnamic acid, 3TMS derivative
METABOLITES_END
#END