#METABOLOMICS WORKBENCH sdasari_20140321_9643551_mwtab.txt DATATRACK_ID:78 STUDY_ID:ST000045 ANALYSIS_ID:AN000073 PROJECT_ID:PR000044
VERSION             	1
CREATED_ON          	2016-09-17
#PROJECT
PR:PROJECT_TITLE                 	Concordance of changes in metabolic pathways based on plasma metabolomics and
PR:PROJECT_TITLE                 	muscle transcriptomics in type 1 diabetes.
PR:PROJECT_TYPE                  	Untargeted LC-MS Metabolomics
PR:PROJECT_SUMMARY               	Insulin regulates many cellular processes, but the full impact of insulin
PR:PROJECT_SUMMARY               	on cellular functions remains to be defined. Applying a mass spectrometry-based
PR:PROJECT_SUMMARY               	metabolomics approach, we report here alterations of 330 plasma metabolites
PR:PROJECT_SUMMARY               	33 metabolic pathways during an 8-h insulin deprivation in type 1 diabetic
PR:PROJECT_SUMMARY               	These pathways included those known to be affected by insulin such as glucose,
PR:PROJECT_SUMMARY               	acid and lipid metabolism, Krebs cycle, and immune responses and those hitherto
PR:PROJECT_SUMMARY               	to be altered including prostaglandin, arachidonic acid, leukotrienes,
PR:PROJECT_SUMMARY               	nucleotides, and anti-inflammatory responses. A significant concordance of
PR:PROJECT_SUMMARY               	and skeletal muscle transcriptome-based pathways supports an assumption that
PR:PROJECT_SUMMARY               	metabolites are chemical fingerprints of cellular events. Although insulin
PR:PROJECT_SUMMARY               	normalized plasma glucose and many other metabolites, there were 71 metabolites
PR:PROJECT_SUMMARY               	24 pathways that differed between nondiabetes and insulin-treated type 1
PR:PROJECT_SUMMARY               	Confirmation of many known pathways altered by insulin using a single blood
PR:PROJECT_SUMMARY               	offers confidence in the current approach. Future research needs to be focused
PR:PROJECT_SUMMARY               	newly discovered pathways affected by insulin deficiency and systemic insulin
PR:PROJECT_SUMMARY               	to determine whether they contribute to the high morbidity and mortality in T1D
PR:PROJECT_SUMMARY               	insulin treatment.
PR:INSTITUTE                     	Mayo Clinic
PR:DEPARTMENT                    	Endocrinology
PR:LAST_NAME                     	Nair
PR:FIRST_NAME                    	Sreekumaran
PR:ADDRESS                       	200 First Street SW, Rochester, MN 55905
PR:EMAIL                         	Dasari.Surendra@mayo.edu
PR:PHONE                         	507-284-0513
PR:FUNDING_SOURCE                	R01 DK41973, UL1 RR024150-01
PR:PROJECT_COMMENTS              	22415876
#STUDY
ST:STUDY_TITLE                   	Plasma metabolomics:  Comparison of non-diabetic controls with T1D patients
ST:STUDY_TYPE                    	Drug effect study
ST:STUDY_SUMMARY                 	Non-diabetic controls whose metabolites were compared to T1D patients with and
ST:STUDY_SUMMARY                 	insulin. Seven C-peptide?negative T1D subjects were studied on two occasions:
ST:STUDY_SUMMARY                 	during insulin treatment and the other following withdrawal of insulin for 8 h
ST:STUDY_SUMMARY                 	compared with matched healthy ND participants
ST:INSTITUTE                     	Mayo Clinic
ST:DEPARTMENT                    	Endocrinology
ST:LAST_NAME                     	Nair
ST:FIRST_NAME                    	Sree
ST:ADDRESS                       	-
ST:EMAIL                         	Dasari.Surendra@mayo.edu
ST:PHONE                         	-
ST:NUM_GROUPS                    	1
ST:TOTAL_SUBJECTS                	7
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:SPECIES_GROUP                 	Human
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	T1D_S01	Group1B	Treatment:Insulin Withdrawal	
SUBJECT_SAMPLE_FACTORS           	T1D_S02	Group2B	Treatment:Insulin Withdrawal	
SUBJECT_SAMPLE_FACTORS           	T1D_S03	Group3B	Treatment:Insulin Withdrawal	
SUBJECT_SAMPLE_FACTORS           	T1D_S04	Group4B	Treatment:Insulin Withdrawal	
SUBJECT_SAMPLE_FACTORS           	T1D_S05	Group5B	Treatment:Insulin Withdrawal	
SUBJECT_SAMPLE_FACTORS           	T1D_S06	Group6B	Treatment:Insulin Withdrawal	
SUBJECT_SAMPLE_FACTORS           	T1D_S07	Group7B	Treatment:Insulin Withdrawal	
SUBJECT_SAMPLE_FACTORS           	ND_S01	Group1C	Treatment:Saline Infusion	
SUBJECT_SAMPLE_FACTORS           	ND_S02	Group2C	Treatment:Saline Infusion	
SUBJECT_SAMPLE_FACTORS           	ND_S03	Group3C	Treatment:Saline Infusion	
SUBJECT_SAMPLE_FACTORS           	ND_S04	Group4C	Treatment:Saline Infusion	
SUBJECT_SAMPLE_FACTORS           	ND_S05	Group5C	Treatment:Saline Infusion	
SUBJECT_SAMPLE_FACTORS           	ND_S06	Group6C	Treatment:Saline Infusion	
SUBJECT_SAMPLE_FACTORS           	ND_S07	Group7C	Treatment:Saline Infusion	
#COLLECTION
CO:COLLECTION_SUMMARY            	Arterialized venous blood was obtained from a catheterized hand vein maintained
CO:COLLECTION_SUMMARY            	60°C using a hot box for the duration of the study. Plasma samples were stored
CO:COLLECTION_SUMMARY            	-80°C until analysis.
CO:SAMPLE_TYPE                   	Blood. Plasma was isolated for MS analysis.
CO:COLLECTION_LOCATION           	Hand vein
#TREATMENT
TR:TREATMENT_SUMMARY             	Saline Infusion | Insulin Withdrawal | Insulin Infusion
TR:TREATMENT_PROTOCOL_ID         	SI / IW / II
TR:TREATMENT_PROTOCOL_COMMENTS   	ND participants were kept on a saline infusion from the evening following their
TR:TREATMENT_PROTOCOL_COMMENTS   	| Insulin was discontinued for 8.6 +/- 0.6 h starting at 0400 h. | Insulin was
TR:TREATMENT_PROTOCOL_COMMENTS   	into a forearm vein to maintain blood glucose between 4.44 and 5.56 mmol | L
TR:TREATMENT_PROTOCOL_COMMENTS   	until 1200 h the next day.
TR:TREATMENT_COMPOUND            	Saline | Insulin
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Plasma quality-control samples used in the study were prepared from pooled
SP:SAMPLEPREP_SUMMARY            	spiked with a selection of metabolites to mimic elevated levels of metabolites
SP:SAMPLEPREP_SUMMARY            	I- (insulin withdrawn) condition. Plasma was spiked with a standard mixture
SP:SAMPLEPREP_SUMMARY            	ratio of plasma to spiking solution) containing 100 µg/mL niacin,
SP:SAMPLEPREP_SUMMARY            	leucine, isoleucine, phenylalanine, tryptophan, citric acid, glucose, hippuric
SP:SAMPLEPREP_SUMMARY            	and taurocholic acid dissolved in 1:1 acetonitrile/water. All plasma samples
SP:SAMPLEPREP_SUMMARY            	µL) were thawed on ice at 4°C followed by deproteinization with methanol (1:4
SP:SAMPLEPREP_SUMMARY            	of plasma to methanol) and vortexed for 10 s, followed by incubation at -20°C
SP:SAMPLEPREP_SUMMARY            	2 h. The samples were then centrifuged at 15,871g for 30 min at 4°C. The
SP:SAMPLEPREP_SUMMARY            	were lyophilized (Savant, Holbrook, NY) and stored at -20°C prior to analysis.
SP:SAMPLEPREP_SUMMARY            	samples were reconstituted in 50% H2O/acetonitrile and passed through a
SP:SAMPLEPREP_SUMMARY            	YM3 filter (Millipore Corporation). The supernatants were transferred to
SP:SAMPLEPREP_SUMMARY            	vials, stored in the autosampler at 4°C, and analyzed within 48 h of
SP:SAMPLEPREP_SUMMARY            	in buffer.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	HILIC
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Waters Acquity
CH:COLUMN_NAME                   	ethylene-bridged hybrid 2.1 150 mm, 1.7 m; Waters
CH:CHROMATOGRAPHY_COMMENTS       	The liquid chromatography platform consisted of an Acquity UPLC system (Waters,
CH:CHROMATOGRAPHY_COMMENTS       	MA). Plasma metabolite separation was achieved using both hydrophilic
CH:CHROMATOGRAPHY_COMMENTS       	chromatography (ethylene-bridged hybrid 2.1 150 mm, 1.7 m; Waters) and
CH:CHROMATOGRAPHY_COMMENTS       	liquid chromatography C18 (high-strength silica 2.1 150 mm, 1.8 m; Waters). For
CH:CHROMATOGRAPHY_COMMENTS       	column, the run time was 20 min at a flow rate of 400 L/min. The hydrophilic
CH:CHROMATOGRAPHY_COMMENTS       	chromatography gradient was as follows: 0 min, 100% B; 1 min, 100% B; 5 min,
CH:CHROMATOGRAPHY_COMMENTS       	B; 13.0 min, 0% B; 16 min, 0% B; 16.5 min, 100% B; and 20 min, 100% B. Other LC
CH:CHROMATOGRAPHY_COMMENTS       	were injection volume 5 L and column temperature 50C. Each sample was injected
CH:CHROMATOGRAPHY_COMMENTS       	triplicate with blank injections between each sample. Quality controls and
CH:CHROMATOGRAPHY_COMMENTS       	were run at the beginning and end of the sequence.
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Agilent 6220 TOF
MS:INSTRUMENT_TYPE               	TOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Positive-ion mode/HILIC: A 6220 ToF MS (Agilent Technologies) was operated in
MS:MS_COMMENTS                   	positive and negative electrospray ionization modes using a scan range of
MS:MS_COMMENTS                   	m/z. The mass accuracy and mass resolution were <5 parts per million (ppm) and
MS:MS_COMMENTS                   	respectively. The instrument settings were as follows: nebulizer gas
MS:MS_COMMENTS                   	325°C, capillary voltage 3.5 kV, capillary temperature 300°C, fragmentor
MS:MS_COMMENTS                   	150 V, skimmer voltage 58 V, octapole voltage 250 V, cycle time 0.5 s, and run
MS:MS_COMMENTS                   	15.0 min.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	Raw MS Intensities
MS_METABOLITE_DATA_START
Samples	Group1B	Group2B	Group3B	Group4B	Group5B	Group6B	Group7B	Group1C	Group2C	Group3C	Group4C	Group5C	Group6C	Group7C
Factors	Treatment:Insulin Withdrawal	Treatment:Insulin Withdrawal	Treatment:Insulin Withdrawal	Treatment:Insulin Withdrawal	Treatment:Insulin Withdrawal	Treatment:Insulin Withdrawal	Treatment:Insulin Withdrawal	Treatment:Saline Infusion	Treatment:Saline Infusion	Treatment:Saline Infusion	Treatment:Saline Infusion	Treatment:Saline Infusion	Treatment:Saline Infusion	Treatment:Saline Infusion
20alpha-Dihydroprednisolone	126742.0000	149142.0000	200894.2500	99599.3333	133923.8333	73973.0000	105938.6667	94950.0000	134580.6667	39647.0000		177128.3333	197088.3333	57642.6667
3E-undecenoicacid	91014.6667	39562.3333	123056.6667	84002.0000	77626.5000	56035.1667	55583.3333	63073.0000	42620.0000	176109.0000	85257.6667	73652.3333	67466.0000	70094.3333
7-Hydroxypipotiazineglucuronide	20082.7500	17449.4000	18088.5000	9080.6667	17367.3333	18441.5000	16814.5000	26610.0000	17261.5000	14833.0000		12982.0000	13916.3333	17413.0000
7-Hydroxyprochlorperazineglucuronide	25161.8000	31245.0000	30981.5000	9711.7500	36380.8333	19693.5000	21112.0000	19596.6667		53205.3333	5285.0000	28705.6667	21783.0000	29395.0000
AspLysTrp	55265.0000	49330.6667	71107.3333	18260.0000	19664.5000	19372.2500		71192.0000	23254.0000	25910.5000	21834.5000	16254.0000		42971.0000
C11 H16 O3 S	16294	1	1	24299	1	1	1	1	1	32531	1	34249	22343	100251
C7 H5 N O3 S2	1	1	1	1	7395	1	1	10644	11723	59288	1	4620	1	5411
C19 H24	12413	19265	1	1	41338	14486	20940	49967	30819	1	15973	16422	29580	35292
C19 H37 N5 O3 S	34036	1	37220	11820	1	1	1	1	1	20656	27547	1	43162	63304
C46 H56 Cl N	1	1	17523	1	17141	1	1	1	11951	13797	1	15564	7068	10009
C25 H47 N O3 S2	28279	18634	22267	1	1	67201	139979	14933	15491	13920	31755	81556	19684	72927
C18 H33 N O3 S	53883	49910	154320	56321	147321	1	1	41739	79962	1	78788	112742	115029	342071
C21 H41 N5 O4 S	26268	12663	18600	1	16354	8481	9371	17883	17911	17597	35345	11366	27555	47420
C47 H38 Cl N S3	114532	59994	129367	1	1	1	36272	123445	1	1	62637	34818	80167	117061
C41 H28 Cl N5 O S	109449	80991	150447	1	1	1	50416	159630	1	1	78354	60318	1	150823
7-Hydroxyprochlorperazine glucuronide	23389	1	30248	7189	20776	20608	21710	20481	1	114684	5257	28683	21138	29180
C43 H35 N3 O S4	53189	1	82276	1	33599	1	1	53232	1	41256	9417	26249	46930	53372
C23 H42 Cl N3 O2 S	1	19207	32017	1	1	1	1	18252	1	1	19686	71159	1	1
C21 H43 N O12	331940	98794	83455	194855	65737	66765	51036	107757	65950	233272	80036	50843	93402	116197
C20 H41 N O11	525225	142758	142035	331700	129776	112759	100963	151279	95308	410203	159085	103822	170832	226269
C18 H37 N O9	1141348	349530	429638	999026	396831	338633	333732	358543	272027	1178867	476405	317935	467080	599180
3E-undecenoic acid	136530	48164	57719	120561	63028	48991	63473	63120	40134	171943	82688	74078	65753	70082
7-Hydroxypipotiazine glucuronide	15912	17658	1	1	17320	17977	1	26217	15918	14416	1	1	14709	17536
C12 H35 N13 S5	50352	35113	23908	23424	38128	38572	35726	32475	40437	31348	1	35961	1	31238
C15 H19 N5 O6	118385	125298	1	124801	105740	113128	1	1	128109	109302	1	120128	1	1
C26 H16 O3 S2	16581	1	19823	11200	11515	1	1	1	1	13469	19100	9563	15356	30007
C22 H43 N O	51520	41495	51378	34834	44139	1	51830	55652	24175	129723	65884	47207	143134	1108437
C20 H49 N9 O	49559	1	38858	1	51165	1	49179	1	1	1	1	1	31305	1
C18 H25 N11 O9	1	75464	1	63346	1	69870	49986	1	81471	1	60329	71453	1	87461
C27 H43 N S	229235	164374	180657	119143	253169	131551	196843	148388	1	1	89935	126717	159188	1
C7 H4 N2 O3	297888	256630	183653	315001	272923	259221	235739	275970	301008	240822	228602	273546	1	217654
C5 H10 O2	34481	28940	1	39890	1	1	1	1	1	42021	1	1	41703	45929
C15 H29 N S2	108577	106638	1	53678	1	101373	79075	100310	180736	1	1	1	1	85510
C29 H30 N6 O5	36743	41293	70138	62934	1	36299	1	25960	59517	34521	1	88691	82315	20658
C28 H47 N3 O7 S2	36251	24582	13011	35192	30272	23500	24099	36854	40263	1	1	29688	31317	24039
C8 H18 O4	70519	83145	72765	60305	144719	62617	1	91633	117325	101336	97390	100751	80063	128365
C6 H8	49442	60963	47749	27168	23896	27017	39979	42826	51247	24320	34866	25050	27632	98178
C9 H20 O4	1736341	1750265	1453827	1672257	1	1526876	1565143	1	1686496	1	1240385	1	1	1663702
C29 H47 N O8	722935	666887	894985	166196	180980	169754	184043	668229	187007	164296	99910	177094	200035	922651
C31 H47 N O5 S	57188	50871	79775	18933	1	21591	1	61847	1	24363	1	20570	29262	61202
C36 H51 N O3 S3	24693	19630	26583	1	10067	6591	6186	21941	1	6381	1	8088	1	30528
C35 H49 N5 S4	21214	3414	18944	1	1	1	6003	19253	6388	7498	1	3650	1	19627
C5 H6	15945	14068	15362	1	1	16678	1	22139	15001	11154	1	1	1	13764
C34 H51 N O10 S2	18237	16548	20837	1	5435	4981	6045	19237	1	7027	1	4860	1	15556
Asp Lys Trp	61325	50527	71482	1	1	18256	1	75737	25474	33323	19713	1	1	41851
C14 H27 N O7 S	928059	1233708	193903	480298	471701	591381	494441	1	670951	450167	1	555292	1	131544
C14 H24 O5 S	115371	86984	121524	1	50773	66534	1	122050	56512	1	41989	59686	90889	128313
C21 H51 N17 O S	163209	78335	125185	84629	156416	124479	89243	68732	115650	88699	76701	93686	95233	101047
C15 H12 N4	833345	595503	589629	623424	447346	364554	437135	124463	556378	490753	443684	343903	374331	464821
C10 H20 Cl N9	89306	79049	79421	121552	113902	107688	92972	136634	1	1	99682	124494	122076	108130
C12 H25 N O5 S	131435	150060	170357	50176	1	55967	53160	121640	1	38834	1	48983	1	105455
C14 H22 N2	1	1	15648	28888	1	20185	21596	1	15992	26113	23463	1	20526	24425
C8 H11 N	1	1	186689	202906	220605	268381	214251	1	1	192075	185667	256294	1	200264
C41 H81 N S3	15867	10338	15114	14308	24876	21414	17341	12154	14034	12556	21904	25904	26717	48298
Biliverdin IX	1	1	1	1	19207	22052	1	1	10202	73931	54078	1	1	23360
C11 H29 N9 O2	1	1	32704	1	45528	1	1	31617	28891	44431	1	1	59082	29740
C30 H63 N7 O3 S2	122373	61007	110543	58565	104805	79500	52598	52397	73576	55941	47681	64307	57089	74765
Niacinamide	1	74442	106777	210759	1	141952	1	103253	1	256310	1	227327	190674	182153
C10 H8 N6 O2	561099	351837	325575	328685	438333	566651	366033	507622	353841	382920	272837	525342	346681	461377
C10 H19 N O5	109434	181875	134510	1	1	75927	1	173263	76064	1	1	99561	1	163846
Tetradecanoyl-CoA	13713	12997	8218	8039	8747	9799	1	10848	13490	8066	10509	7440	1	15852
Glycerol	237040	301096	190438	180884	106728	135939	147461	228619	183341	87040	98906	122718	116739	246585
C6 H14 O4	1532708	1584968	4275519	654315	858649	713636	738767	1280737	1108993	724728	1	686137	630832	1508295
Propafenone glucuronide	68935	47126	30086	104438	92398	73749	119220	70670	52887	94674	92032	92401	25614	55701
C10 H22 O S2	30651	38948	47925	21637	14136	1	18826	1	32040	9249	13082	1	1	74155
C30 H53 N11	98332	68881	69997	77680	77336	87401	68367	71571	56191	98130	99262	92350	71061	227255
2-Hydroxy-4-methylvaleric acid	407708	43157	63917	45799	1	57653	44393	1	1	46223	1	1	1	1
C41 H27 N O5	116905	1	1	99934	1	143661	1	131595	134394	142468	143528	139531	156181	121929
C35 H57 N O S	75459	48474	40264	47133	48313	46276	45473	53328	38086	60063	54948	48914	49171	139714
C39 H67 N O6 S	118664	55550	101192	69559	117058	88759	53835	52532	80624	62524	53934	66423	62948	75453
Asp Trp Ala	1691168	1	664925	993328	29453	1	1	18982	1579156	908930	1	150040	989995	1
C35 H67 N O6 S	15633	12489	20780	14667	18743	19987	15962	13049	21879	16766	13829	13816	14910	27788
C9 H18 O6	99735	130873	62352	1	1	10615	14959	133995	40710	1	1	14762	1	176090
Azelastine	1	1	1	1	1	1	1	13243	15184	13190	17868	26357	13148	11632
C10 H22 O6	654455	560333	1018737	951873	887323	1553379	820123	769055	724963	699628	776584	1083141	1345261	1823338
C16 H29 N O3 S2	1	12873	1	9628	1	1	1	11285	1	21315	26534	12521	1	13249
Norharman	97541	80488	111751	164810	94854	114681	210369	160329	66010	110341	105544	206507	134965	147790
C24 H45 N O S2	13006	15245	41306	23581	38499	27317	73398	94279	27689	24444	29920	36449	42169	142108
C23 H33 N O10	33649	24750	26162	5665	1	1	6176	27059	4723	1	1	3810	1	1
Leu Pro	26074	1	62533	37916	43356	44517	40305	17875	20275	40794	127136	66275	39756	257734
C8 H16 N6 O6	1	1	1	1	1	3460353	341082	1	1	1	1	3031724	1	4488036
C31 H38 Cl N	8471	15161	28581	42779	1	40048	9534	1	1	1	19710	1	1	1
C17 H43 Cl2 N19 S4	113669	1	104444	173780	137029	113217	166304	1	1	178715	1	142237	170117	66873
C25 H26 N6 O11 S	49736	39316	45413	44169	46135	47340	51402	47458	43384	49992	47153	58188	40415	42006
C23 H24 N4 O9 S	30774	27078	23007	46747	47432	59613	42412	40702	34935	69933	61036	66388	52214	46630
GPIns(12:0/13:0)	1212143	670561	423977	676236	686789	620871	694560	1029038	1537159	623065	622663	784720	660438	711692
C21 H22 N6 O6 S2	1	46663	1	51225	56075	60560	1	57048	58301	1	59257	66103	1	56312
C24 H30 N6 O17	51654	41851	29528	42429	38235	56086	32457	51553	53412	49147	55950	55841	38486	67003
C40 H35 N3 O5 S2	1	1	1	28518	21459	17657	23892	1	12775	25642	13987	19667	34408	12038
C14 H22 N8 O8	67995	97696	67111	1	45265	71558	99391	1	73589	53238	60548	77172	60585	54007
C18 H25 Cl2 N O3	1671741	1983471	1969672	1050031	1231176	822999	1307461	1796286	1870436	1606027	1028371	749727	947271	511921
C5 H4 O	1	1	1	1	1	1	1	1	1	1	1	67221	1	1
C28 H18 N4 O5	1	1	1	1	1	1	1	1	1	16171	39533	1	24638	1
C15 H8 N4	1	1	76098	92964	83277	85789	73005	106063	125998	1	1	1	47035	59057
C16 H14 O6	118604	1	156724	91576	1	319129	80367	297539	361145	81150	140479	125633	86237	225700
C24 H18 O6	213268	213001	129980	99451	1	1	148644	180661	247391	83421	174169	184982	117760	1
C7 H8 N4 S	1	1	1	1	1	86301	98636	105182	1	85262	102149	95935	1	141942
C27 H43 N O4 S	1	1	253142	1	1	65655	1	1	1	1	1	1	1	51415
C21 H30 N2 O8 S2	1	1	52111	1	1	1	78549	1	89511	1	86670	1	1	16765
C29 H57 N O3	390153	403981	414582	394249	500888	234623	434917	194868	152122	812958	413867	436782	408977	459390
C30 H20 N4 O	1	1	52739	64602	48130	28565	69940	1	36367	52145	40465	48839	64928	1
C27 H53 N O3	386044	301879	349027	307108	440536	212874	354887	176102	195412	629647	415440	343836	380749	418321
C14 H17 N O4	99734	111080	118270	137477	52992	55121	195059	134599	115526	69214	125325	141990	53258	211027
C9 H19 N O3 S	63251	81388	92560	151150	66589	82348	126891	85515	72557	1	92075	93384	47088	112547
C14 H12 N6	445106	523634	523863	475835	239482	243897	884454	613663	381024	307620	565980	640298	212134	686064
C11 H16 N12 O3	232904	186417	231281	344737	1	1	528795	236179	233649	165915	219182	306232	102675	219116
C19 H31 N O2	1	43941	43041	49677	1	55700	72557	74535	58396	88609	279900	54596	238580	90925
C23 H24 N6 O5	32893	24741	31991	69001	1	1	105606	27075	31581	34326	46014	54108	20874	27716
4-Demethoxydaunomycinone (Idarubicin aglycone)	29133	27315	31267	58490	29500	26216	59460	1	1	41092	52137	56499	30408	39319
C21 H28 N2 O4 S3	31129	19558	27912	68714	30896	22141	92638	32175	34020	52399	52704	66766	32236	48088
C25 H32 N2 O9 S2	1	1	17545	39420	1	1	64671	15403	16401	28744	26420	32523	16011	29087
N-Acetyl-9-O-lactoylneuraminic acid	50963	50997	34468	41650	44997	43870	25790	46884	62634	47131	43720	39557	35678	35524
(25R)-26,26,26-trifluoro-1alpha,25-dihydroxyvitamin D3 / (25R)-26,26,26-trifluoro-1alpha,25-dihydrox	420300	233889	116517	275894	266612	216762	201973	345666	472937	212897	183013	242203	220003	186440
C20 H39 N7 O	30876	25069	49103	1	14218	1	1	25133	13926	15242	20058	1	24558	44163
C18 H23 N O8 S	1	1	1	1	1	299796	1	1	1	1	1	1	165169	193535
C37 H52 O S	1	14473	1	1	22745	22437	1	48062	35582	12561	23453	28255	57675	29751
C5 H11 Cl N4 O2 S	71301	83029	1	53754	1	52979	75094	63925	58314	56478	1	49662	1	78871
C26 H49 N3 O2 S2	27499	34268	16455	29625	18375	18555	27731	35711	1	1	1	22258	19540	16831
C19 H41 N	20600	4506	1	8151	1	1	1	10088	12358	6411	7970	1	1	22101
C16 H35 N O	341523	169128	250418	137721	147669	99552	110338	215624	99656	193044	184985	112829	127695	321586
C20 H42 N4 O2	90605	28435	69147	43209	44273	27715	51069	69671	24832	68415	65780	44244	38920	120218
C13 H29 N	53139	34989	45657	48162	139970	78354	73178	34046	40630	99215	96631	90437	173988	97835
C30 H57 N	40030	1	1	68797	19931	1	1	1	1	1	1	1	1	1
C21 H52 N10 O2 S	87966	58516	37979	50571	42855	36628	31690	64788	44966	45496	60224	37675	70631	237074
C21 H28 N2 O	11189	1	1	13108	1	15146	1	11822	19536	27107	17733	1	17062	23661
C17 H28 N2 O	38936	1	1	31129	18466	60942	35693	36259	31462	47164	58999	1	23389	73093
C31 H55 Cl N2 O9	100391	50167	1	68794	81267	1	48978	87831	131066	1	55790	71616	1	53432
C4 H6 N2	1	349984	159711	618726	211152	413747	343200	299560	249971	142691	1	172561	239638	276116
C9 H17 N O	300443	119160	408128	406930	123730	84200	283254	227753	1	1	314654	1	417952	378138
C31 H55 Cl N2 O9 + 5.0598354	129286	1	41042	96655	109367	93810	58940	111552	179369	84546	70620	70561	115243	97887
11-amino-undecanoic acid	108170	172648	49997	84120	73269	56726	94524	128278	130646	102898	44320	76598	1	33825
1alpha,25-dihydroxy-11-(3-hydroxy-1-propynyl)-9,11-didehydrovitamin D3 / 1alpha,25-dihydroxy-11-(3-h	25537	14919	1	1	1	1	16943	24948	34204	1	18414	14102	1	1
C10 H3 Cl3 O4 S5	14497	7254	1	7244	1	1	1	10079	7478	6523	6426	1	1	10985
C18 H33 N O7	40075	34062	21012	10908	1	1	18728	60463	28433	9320	11005	13894	1	22047
C20 H45 N5 O6 S	1	25816	25361	42880	1	1	32720	38395	42809	56102	48527	42085	1	66844
C17 H9 N O14 S	81602	50018	52311	83805	54025	52945	52991	58013	87403	104043	78673	66039	81886	135091
C31 H64 N8 O11	1	1	1	10461	1	1	1	1	12853	14325	11092	1	1	32156
C23 H15 N O17	71168	51926	54110	62821	48746	48338	46594	57352	75306	110347	75095	58529	63880	122244
C22 H3 Cl3 N2 O7 S5	44201	35440	34820	34191	28763	29987	26787	32904	40891	67269	43322	33539	33426	65170
C24 H44 N4 O4	285303	249786	196397	247359	222554	243545	223282	284913	240715	249099	284086	229057	299628	583286
C8 H13 N3 O2	1	1	1	1	1	1	1807321	35410	847771	1	37489	1	4726927	1
Tranexamic acid	1	22209	34774	29873	1	1	25107	20262	46843	39296	1	25717	50875	41502
Ouabain	1	10814	26075	1	14857	1	9894	1	1	1	19897	1	1	11896
C22 H37 N7 O2	1	1	1	30858	58178	41549	1	63410	1	1	71782	22366	1	110615
C14 H27 N O3	94980	125940	77318	1	41224	48786	55154	94964	1	1	1	44110	1	48877
C29 H56 N2 O11 S2	1	8842	1	1	1	1	7928	1	1	1	1	1	1	9767
C20 H39 N9 O4 S	82748	40088	52767	103477	98471	70660	116680	67122	46093	140646	162938	87501	64852	343143
Palmitoylcarnitine	54705	32595	65570	1	1	1	63452	51899	1	85632	88162	56503	64432	201492
C7 H10 N2 O	55552	37591	1	45599	1	60262	86115	1	126252	43377	1	1	1	1
C19 H35 N7 O2	17064	26059	21924	23317	16897	8822	44164	26168	32422	41249	38141	25291	36896	49247
C19 H39 N3 O S	19003	1	19989	15939	4184	10607	18227	14067	1	30408	28215	30566	10797	28851
cis-5-Tetradecenoylcarnitine	127133	356526	170868	159774	101971	94670	361791	267977	366978	339010	253520	181875	440453	387063
C17 H37 N7 O2	30482	1	50460	31517	24824	22016	1	1	1	1	67082	36383	99051	89636
Indoleacrylic acid	126303	34434	46907	150308	327759	272140	108963	81842	68727	256208	71485	172261	260544	23563
C17 H31 N7 O2	1	47153	1	1	1	1	53968	39158	26344	23165	1	1	28648	34631
2-amino-4'-hydroxy-Propiophenone	216335	192335	147530	279851	387635	349723	394629	319447	249732	361326	398836	384255	347152	302651
C19 H33 N O4	24210	18640	16259	41235	21854	16544	1	28068	18813	35752	26161	37303	17578	37966
C14 H29 N O4	1075329	375540	784180	482604	537678	351553	654105	1142069	968172	593040	333412	389371	278998	318913
C18 H35 N O4	1	1	1	11378	11852	1	1	15296	1	22599	35492	23427	32902	20448
Leucine	249931	238563	178666	411422	1	387849	498231	462135	265936	471185	454127	570086	492562	380883
C15 H13 N O2	91919	43076	1	99840	162248	88731	43864	126810	86659	181238	123489	182244	178028	53027
C19 H29 N5	1	1	78260	44323	1	1	1	99410	1	80118	68738	103608	74809	190948
C5 H11 N	1	117709	143154	225858	146857	1	164956	177009	108379	238642	250082	224748	146686	108414
C5 H8 O2 S	1	1	1	7159	15480	1	20891	17066	5790	16986	15174	7117	17940	13738
C14 H32 Cl N5 O2	1	1	1	1	22076	1	36479	33632	25597	52063	38038	35310	1	44401
C16 H31 N O4	34736	29317	50372	32309	27989	27565	28701	21587	100606	77803	38021	50223	70947	56462
Hexadecanedioic acid mono-L-carnitine ester	16808	26669	25102	23129	14777	29274	29564	18417	34675	34591	26718	34696	28073	25517
C27 H45 N S	9660	1	10799	9129	5344	1	7792	9915	9613	14334	13579	11638	16469	28956
C23 H44 Cl N3 O	12213	24292	18411	17313	1	1	19199	17857	34837	33600	21330	19401	36226	38637
C23 H41 N O5	1	1	1	1	1	1	36719	1	35547	36479	1	29908	35206	41138
C21 H40 Cl N3 O	31026	52702	39002	32878	1	1	31866	43187	48841	54841	31154	36554	33742	57012
C17 H31 N5 O6	51332	46296	69886	96127	52682	153933	52801	53790	41803	79466	50398	58782	82692	49735
C15 H27 N O4	1352582	960731	1054377	2391523	1760256	791785	3854965	1466041	939943	1	1	1	1525191	1
C21 H37 N O5	24863	33694	19655	21138	14588	1	34887	22267	33259	41312	24603	33143	23499	48797
C31 H50 Cl N O6	43985	21590	17889	50552	64994	37932	48728	53060	46375	102928	58268	65081	41044	173041
C21 H40 Cl N3 O + 7.7424855	1	68346	1	90533	1	59765	1	1	1	59161	1	1	1	1
Arachidonyl lysolecithin	497601	190419	133526	1	479948	322885	625675	386123	390521	707126	514540	432194	222381	1925594
C21 H35 N O5	1	1	1	1	1	1	9682	1	1	9237	9284	1	1	11925
C30 H61 N O5 S2	1	43604	1	1	1	1	1	61752	29205	1	1	1	65701	40878
C20 H47 N9 O4 S	377965	128423	298759	321403	305240	194697	303632	263128	78069	1	1	372562	214578	1
C15 H31 N7 O3	32777	64867	27832	39836	22239	1	45760	36829	45563	65781	55553	51534	49039	47134
C19 H37 N O5	55196	84121	57575	71082	38461	36960	55419	67003	57852	82352	75209	75990	67488	77984
L-Glutamic acid dibutyl ester	122094	474447	129645	284238	205413	182178	525425	254254	239308	445896	650584	436097	543021	351803
C22 H41 N11 O3	8341	1	1	12075	16726	8607	1	1	1	10604	21396	7909	10750	39517
C21 H51 N11 O4 S	83369	1	30278	51834	70963	21664	54910	35694	1	74537	73988	63090	35885	121043
C17 H22 N2 O4	20440	26238	48337	44881	59220	17534	39446	46263	12310	45885	37937	42003	124561	13380
C26 H50 Cl N13	255188	1	91142	242820	281352	133355	259543	1	1	286585	284397	233571	1	379303
C25 H39 N13	1.79E+07	1	1	1.56E+07	2.12E+07	1	1.68E+07	1	1	2.00E+07	2.18E+07	1.53E+07	1	2.80E+07
C17 H31 N O5	1	1	17614	11097	1	1	13840	1	10448	18830	10580	18499	13507	7624
C27 H41 N7 O	1	14177	12190	32097	14155	8813	24191	1	1	28102	65482	21877	13102	77330
C40 H41 Cl2 N O	14969	1	10344	6285	9129	1	6359	1	5748	7095	8911	7423	1	12148
C33 H45 N O4	1.84E+07	1	1	1.29E+07	2.31E+07	1	1.35E+07	1	1	1.45E+07	1.82E+07	1.76E+07	1	2.75E+07
C24 H56 N10 O6 S	79030	58477	51113	138187	89458	75291	120191	106141	40004	132391	99833	127906	37419	122905
C36 H40 Cl N3 O S	36642	12590	28874	19659	24811	17471	24068	33953	11978	25004	22773	19889	18510	45900
C17 H33 N O5	100044	203246	122257	116574	69409	68266	102954	121518	110578	149527	131382	158908	105139	118089
C27 H39 N7 O2	1892566	1	1	1883506	2059505	1596458	1808971	1567684	1	2263607	2396795	1821644	2167603	4355291
GPEtn(18:0/0:0)	415884	1	429818	384630	337000	351649	381987	418326	1	534709	691234	470164	471945	1312086
C30 H39 N9 O8	22928	22652	33842	17817	14831	19499	17362	25152	1	16005	18617	17043	31446	25689
C23 H33 N13	44729	1	1	35043	40199	26117	46758	29102	1	39410	36274	42392	31602	104889
C21 H49 N9 O3 S	203969	89040	95788	128678	165278	117310	158531	116992	45322	166866	233487	158696	80787	840944
C25 H41 N13 O	9328	1	9256	15709	9357	11653	16675	1	17578	13089	1	16603	11197	101923
Myristoyl L-a-lysophosphatidylcholine	957459	1	757775	609268	680888	666961	682359	897334	502675	791523	1029774	907784	1081377	2287381
C29 H61 N3 O	1	4002	7904	5084	8322	1	6902	10872	5181	9413	12502	1	15037	45067
C22 H43 N9 O3	214648	1	155627	200633	144884	119723	177624	156785	1	200618	257895	220077	104761	943063
C26 H45 N3 O7	113423	43843	69160	86012	107544	79249	120251	66474	36572	96454	138902	119832	66626	334498
C33 H43 N O5	35742	1	1	45316	33048	34539	16795	1	1	37373	31394	35194	1	35920
Linolenoyl lysolecithin	12821	9923	1	11477	5953	9385	1	1	1	11363	1	10352	1	7237
C25 H48 Cl N5 O4 S	14897	4342	11323	8845	19875	1	9829	10014	6322	24268	12336	17951	9553	31076
C26 H45 N3 O7 + 8.454173	385508	289688	190906	479533	323888	448085	335096	268345	167684	409420	408783	558691	198920	573612
C15 H27 N O6	1	21801	31140	1	1	1	14544	16836	41434	47017	19327	28239	24362	22663
C26 H48 N2 O6	572291	322447	174593	484656	366887	385129	292213	481555	657685	441623	318866	291515	426796	376723
C14 H21 N5 O	14474	28970	22490	103004	11315	11528	33730	15589	30267	34269	17937	20296	33691	25522
C33 H63 N O S4	1	15756	6729	6820	1	6781	1	1	37591	1	1	9731	7176	8095
C4 H4 O2	1	176769	148689	151510	1	1	177524	1	289823	156417	158633	1	202359	249217
2R-aminoheptanoic acid	772449	499020	378692	717391	1	781381	1070892	651847	773527	881796	1015099	943834	530836	1395523
C11 H21 N O5	1	43190	29259	1	1	1	19834	1	52864	18176	1	13935	20275	1
Leu Pro + 9.485171	262397	165733	192614	281223	234773	220769	342852	294507	265420	285055	273434	280557	198279	368003
C8 H5 N O	27886	32480	1	23581	1	52373	22812	22030	18061	26371	17773	28877	47313	12396
C37 H46 N4 O2	28366	25569	28697	16915	24583	21056	1	14787	10145	21393	1	1	34072	8297
C12 H4	80031	81556	63275	1	86975	64306	60668	1	57347	75282	1	54678	77020	1
C32 H62 Cl N3 O3 S3	12389	4595	5655	9158	6385	8048	6005	11133	9777	6967	8133	7529	1	1
C18 H26 N2 S5	83264	36356	88460	1	87100	85686	1	75501	57367	64780	1	1	1	1
Dihydrostreptomycin 3'alpha,6-bisphosphate	1	1	1	1	1	1	1	1	1	1	8245	7893	1	1
C23 H9 N3 O2 S5	1	1	1	12483	9165	1	17969	1	1	1	6716	7454	1	1
C15 H24 S	122846	1	260260	171739	225382	1	140435	205194	239938	515913	305642	67904	212682	151646
C18 H16 N6 O	1	43298	65912	120047	68890	102830	1	72412	47453	1	1	77817	1	1
C38 H31 N7 O9	1	1	1	4103	1	1	3961	1	1	1	1	6107	1	1
C26 H32 Cl N13 O4	13858	13602	1	11499	15060	10953	9255	1	10760	20262	1	12863	1	1
C9 H14 O2 S	1	1	1	1	1	1	1	1	1	1	1	1	70346	1
C10 H15 N11 O2	1	1	1	133535	85479	78116	94559	1	1	99257	1	1	90018	1
C9 H16 O3 S	1	1	88168	173796	112993	128428	152292	57002	113437	154977	1	129247	154937	1
C10 H20 N2 O4 S	72562	1	1	1	1	103320	63205	1	1	1	1	1	1	1
C42 H34 N2 S	1	1	1	1	17477	26049	15627	1	1	26019	12507	16465	1	9909
C9 H19 N O2	1	1	1	174239	170907	220357	1	1	194696	144318	187718	144108	1	1
C21 H25 N5 O5	32317	18451	23301	42763	32278	31449	48424	16547	32022	36122	32189	36806	1	1
C19 H41 N13 O5 S3	16065	8491	14168	48618	40950	29475	50641	1	22556	31103	36414	1	46927	1
Trp Glu Trp	1	1	1	1	1	1	1	1	1	30644	1	1	1	1
C23 H47 N3 O14 S2	1	1	1	134833	1	45181	146497	1	17407	133071	57981	81560	125569	1
C18 H27 N7 O S2	1	1	1	1	1	73433	215172	1	85765	157447	65901	110386	113677	1
C22 H18 O3	1	1	1	23039	1	1	28398	1	39059	39302	48996	34704	12951	21944
C48 H38 N4 O2 S	33357	1	17922	1	143440	137960	1	1	53881	203409	195104	54883	1	1
C19 H29 N5 O11	1	1	1	1	43336	1	86567	1	1	55396	1	1	28332	1
C23 H24 Cl N13	1	1	1	63927	56950	1	43775	1	1	72285	10616	1	45814	1
C22 H27 N O5 S	1	1	1	67214	1	1	70968	1	1	83730	1	1	81467	1
C17 H22 N2 S2	1	1	41911	62716	48320	44470	1	1	1	94441	92308	51117	1	1
C10 H20 N2 O	41982	1	33643	1	88815	71090	1	79662	29287	96163	1	127564	48814	1
C9 H19 N	14147	1	13133	1	33922	26473	1	30484	10202	34242	1	45163	18962	1
Tyr Trp Asn	1	1	1	1	1	1	1	1	7892	8406	12681	21775	8350	1
C12 H19 N3 O S2	1	1	1	4783	1	14271	10736	6154	1	13120	8874	11941	33312	1
C18 H21 N5 O S2	1	1	1	1	1	7396	6308	1	1	5643	6620	6793	5331	1
C21 H32 Cl N3 O3 S2	12814	13125	16287	24766	1	8891	32897	1	22600	39258	16480	8682	20782	1
C7 H14 N8	1	1	1	63126	76898	45741	129319	1	1	79613	217636	157227	50973	1
C20 H30 N4 O10 S	21221	49125	20696	1	27025	47271	42613	22222	32700	27297	37867	34095	25759	21161
C31 H31 N11 O8	1	1	1	24691	1	1	1	1	1	1	1	1	1	1
C14 H27 N O9 S	32418	47826	40766	82109	108349	92639	60240	1	57289	54963	66347	75652	83360	1
C20 H22 S	1	49406	80491	203906	1	107043	130182	91389	1	601323	1	217770	1	1
C19 H37 N O3	115430	149572	82955	88155	80146	1	78610	81325	116933	117090	1	61435	1	1
5-Ethyl-5-(1-methyl-3-carboxypropyl)barbituric acid	1	1	1	1	119312	150503	65211	78198	1	115752	1	89952	134013	1
N-Acetyl-DL-tryptophan	464188	71787	289123	282346	177877	242911	151671	91958	1	52770	1	52089	1	1
C32 H34 O5 S	1	246002	141186	98744	52224	136985	245665	88853	1	37039	46147	90719	1	1
C34 H29 N9 S2	1	7364	1	1	5018	1	1	1	10089	10627	9626	11796	6636	1
C24 H25 N15	1	89737	48383	65776	33375	73667	177284	73450	1	30785	50301	57207	1	1
C6 H14 N8 O	1	1	1	1	60450	31278	1	1	1	85473	85947	1	1	1
C6 H16 N8 O	1	1	1	1	136888	124885	1	1	1	172694	1	116113	167823	1
C13 H13 N3	1	1	1	1	1	51249	1	1	64194	323703	80222	1	83526	1
C7 H14 N2 O6	1	1	1	112925	90341	61077	113152	54386	1	81004	86747	91765	91166	1
C33 H57 N5 O S3	20959	1	1	7341	1	1	8370	10363	1	12640	1	8894	5954	7645
C17 H12	1	1	71047	1	1	77453	98814	126478	1	291420	87210	117594	105155	1
C26 H57 N5 O S2	14718	14259	13439	1	9899	1	7630	1	1	12904	1	1	1	1
C16 H25 N5 O2	1	15667	1	59134	1	1	1	22216	33247	85310	93298	58217	1	1
C40 H56 N2 S	1	1	1	23288	22777	21559	18578	15524	21643	25262	28824	22873	25382	19140
C31 H51 N19 O3	6489	1	5838	9849	1	14018	1	1	1	10592	6140	4932	14419	1
C22 H45 N3 O S2	1	21926	32020	44579	1	17039	39802	1	1	16441	1	1	1	1
C13 H10 N2 O2	12967	1	1	20076	48483	20977	8678	8404	1	19802	5897	21595	33514	1
C5 H11 N + 7.20055	1	1	1	1	1	1	1	1	1	1	1	1	1	1
Avermectin B2b	7812	1	4892	1	1	1	1	7033	1	6761	7113	6562	14952	1
C32 H57 N O S2	7527	1	1	7813	10734	8139	1	11525	1	1	7425	9293	1	1
C21 H40 Cl N3 O + 7.724557	29920	1	1	1	1	1	32845	37094	56092	1	38633	34324	32961	54898
Arg Ala Lys	1	14478	1	1	1	1	1	1	1	7063	4802	1	1	1
C27 H55 N3 O6 S	126864	18950	47729	28498	34528	60914	111454	24114	6966	133510	40802	90918	19821	275703
C32 H39 N7 S3	8355	1	7511	6918	6043	4883	6755	7544	1	1	7164	7015	7957	1
C29 H35 N13	222843	1	128271	315795	327558	164748	390232	1	1	1	1	306176	1	1
C18 H27 N5 O2	1	15065	1	1	1	1	1	1	1	30765	18394	1	14554	9073
C16 H23 N5 O	1	1	1	1	1	1	1	1	1	1	19322	1	1	14159
3-Methylindole	1	1	1	1	106870	1	1	104761	99659	107623	103391	144016	130018	1
C8 H12 O S	1	1	1	41493	39844	1	33684	1	1	43618	1	60441	42103	1
C14 H22 O4 S	1	1	1	1	1	1	1	1	1	1	1	1	47008	1
C17 H12 N4	1	1	1	1	1	1	1	1	1	1	1	10865	31678	1
C18 H13 N3	1	1	1	1	1	1	1	1	1	1	1	1	1	1
C12 H18 O4 S	1	1	1	1	1	1	1	1	1	1	1	1	21320	1
C35 H30 Cl N O5	1	1	1	1	1	1	69411	1	27144	1	1	50412	1	1
C5 H8 O2	1	1	1	66635	103945	1	116760	1	1	1	1	1	116841	1
C10 H20 N6 O2	1	1	1	1	1	1	1	1	34108	1	1	1	1	1
C9 H12 N2 O10	1	1	11906	34273	14381	1	13058	1	1	1	1	1	19369	1
C34 H51 Cl N2 O3 S	1	1	1	1	15595	1	1	18577	22876	1	25599	22560	1	1
C22 H30 Cl N7	25960	1	1	13661	17791	1	1	1	1	1	1	1	1	1
C16 H23 N S	1	1	1	1	1	1	1	1	1	1	1	1	1	1
Pirenzepine	1	1	1	1	1	1	1	1	18159	1	1	1	18437	1
C15 H12 N6	1	1	1	1	23189	1	1	1	1	29096	1	1	1	1
8-Hydroxy-perphenazine glucuronide	25967	22815	14655	21393	1	16743	12133	22030	27516	1	13325	1	1	15548
C9 H14 O2 S + 1.8127142	1	1	1	1	1	1	1	1	1	22609	1	1	1	1
C9 H8 N2 O	13231	16387	24126	12338	1	18735	1	1	1	1	1	34013	1	1
C16 H27 N17 S2	1	1	1	1	1	15246	1	1	1	1	1	1	1	1
C14 H26 Cl N3 O S	1	1	1	1	1	1	88700	1	1	1	1	1	1	1
C39 H51 N3 S5	1	1	1	1	1	1	1	1	1	1	1	1	1	1
C27 H21 N5 O2	1	1	1	1	1	1	1	1	1	1	1	1	1	1
C13 H26 N12 O2 S2	1	1	1	1	1	1	1	1	1	33565	1	1	1	1
5-Hydroxybuspirone	1	1	1	1	1	1	1	1	1	1	1	1	1	1
C26 H39 N O3	1	11058	1	8461	10928	9874	1	13762	1	1	1	1	1	1
C32 H39 N O6 S2	15879	1	12674	41854	1	14314	1	1	1	1	25885	1	1	9684
C19 H34 N14 O4 S3	1	1	1	1	1	15198	1	1	1	1	1	1	9459	1
C19 H18 O9	1	1	1	1	1	1	1	1	1	1	1	1	1	1
C4 H4 O2 + 2.7743752	1	1	1	1	1	1	1	1	1	1	1	1	1	1
C26 H39 N O7 S3	1	1	1	1	1	1	1	1	1	1	1	1	1	1
C16 H31 N7 O9 S	1	1	1	1	1	1	1	1	1	1	1	1	1	1
C35 H51 N3 O3 S2	1	9299	18150	15638	1	1	15798	15426	1	1	1	1	1	1
C31 H38 N2 S4	8869	1	6918	1	1	1	1	3669	4955	1	1	1	7437	1
C11 H19 N11 O3 S	1	1	1	1	1	1	1	1	1	1	1	1	85462	1
C4 H6 O2	1	20182	15875	39953	27802	26505	14990	20316	1	1	1	1	21123	1
C6 H8 O4	1	1	1	135543	1	316283	1	1	214479	1	1	1	202955	1
C10 H16 N12 O S	70613	68080	68483	90209	64023	65292	85839	64033	72853	74810	84601	88302	60060	1
C29 H26 O6 S	1	1	23241	1	1	1	1	1	1	1	1	1	1	1
C36 H23 N7 O S	1	1	1	1	1	1	1	1	1	1	1	1	1	1
C29 H39 N11 S5	1	1	1	1	9731	1	1	1	1	1	7813	7169	1	1
C16 H18 N4 O S	1	1	1	1	158421	185505	1	1	176327	1	1	107655	1	1
C25 H35 N15 O5	1	38091	20685	12178	1	13925	38268	15506	1	1	1	10608	1	1
Azacitidine	1	1	1	1	1	1	1	1	1	1	1	1	1	1
C32 H32 O5 S	1	19538	1	1	6684	22389	58421	1	1	1	1	1	1	1
C14 H29 N O	1	1	1	31712	25403	22946	49785	1	1	1	16586	32028	13901	1
C11 H9 N O4	1	1	1	1	1	1	1	1	1	1	1	1	17627	1
C36 H55 N O S	1	1	1	1	5040	1	1	1	1	1	1	1	1	1
C22 H37 N11	1	1	1	1	1	1	1	1	1	1	1	1	1	1
10-Deoxymethymycin	1	1	1	1	1	1	1	1	1	1	1	10305	1	1
C20 H33 N11	1	1	1	1	1	1	1	1	1	1	1	1	6443	1
C6 H10 O2 S	1	33045	1	1	1	1	33543	1	1	1	1	1	1	1
C22 H33 N5 O2	1	1	1	1	1	1	1	1	1	1	1	1	1	1
C12 H33 N7 O4 S	1	1	1	1	1	1	1	1	1	1	1	1	1	1
C26 H55 N3 O S3	1	1	8498493	1	1	9585106	1	4855822	2990626	1	1	1	4628913	1
C8 H18 Cl N5 O6 S2	1	41432	1	1	1	8085	1	10985	32034	1	1	1	1	1
C27 H39 N7 O2 + 8.08546	1	827705	1182667	1	1	1	1	1	1141384	1	1	1	1	1
GPEtn(18:0/0:0) + 8.099133	1	1	1	1	1	1	1	1	1	1	1	1	1	1
C39 H35 N3 S3	78253	1	157524	1	82268	51387	16405	143499	12740	1	1	1	43998	1
C22 H31 N O3 S2	1	1	1	20856	11678	14650	1	1	1	18878	1	1	17252	1
C6 H13 N5 O S	1	1	1	33762	25000	24341	34862	1	31654	38214	1	1	39880	1
C9 H16 O3 S + 1.8109164	1	1	1	1	1	1	1	1	1	1	1	1	51160	1
C9 H14 O6	209497	315289	269766	117598	99526	1	122067	1	139067	102379	113630	1	121162	107669
C22 H41 N3 O S2	16223	1	1	35855	1	1	1	1	1	1	1	56679	11024	1
Dihydroxyacetone (glycerone)	1	1	1205117	1212820	1499855	1	911549	1	1279197	1	1	1	175488	1
C7 H10 N2 O4	350228	1	1	1	1	1	1	1	1	1	1	1	110573	1
C26 H32 N8 O3 S4	4084	1	1	19553	9052	1	1	1	3495	1	3813	1	1	1
C33 H21 N3 O2	1	26161	1	15732	1	18325	1	1	1	1	1	1	1	1
C35 H37 N3 S	1	37779	1	1	1	1	1	1	1	1	41880	1	1	1
C20 H39 N13 O4 S3	1	1	1	1	1	15195	1	1	1	1	1	1	1	1
C24 H51 N3 O S	9517	7974	13983	1	6887	8242	1	1	1	1	8485	1	1	1
Desmethyl BMPN-benzoic acid glucuronide	1	68110	1	1	1	58329	1	1	1	1	38405	1	1	1
C23 H35 N7 O7 S2	1	1	1	48311	8428	1	1	1	1	12582	28733	26252	1	1
C19 Cl3 N O S4	77861	45356	31059	1	1	23632	24499	53898	1	54681	1	1	1	1
C40 H49 N5 O2 S3	12936	11753	13156	1	1	4733	3909	13352	1	1	1	4005	1	1
Indoleacrylic acid + 3.1989226	66678	1	47028	56306	1	34752	1	1	1	1	1	1	1	1
C17 H26 N8 O11	1	1	1	1	1	1	1	1	1	1	1	1	1	1
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	moverz_quant	ri	ri_type	pubchem_id	inchi_key	kegg_id	other_id	other_id_type
20alpha-Dihydroprednisolone	362.2101	1.2322619	Mayo_RI					
3E-undecenoicacid	184.1459	1.0394291	Mayo_RI					
7-Hydroxypipotiazineglucuronide	667.2206	1.0686085	Mayo_RI					
7-Hydroxyprochlorperazineglucuronide	565.1662	1.0153658	Mayo_RI					
AspLysTrp	447.2111	1.4484413	Mayo_RI					
C11 H16 O3 S							
C7 H5 N O3 S2							
C19 H24							
C19 H37 N5 O3 S							
C46 H56 Cl N							
C25 H47 N O3 S2							
C18 H33 N O3 S							
C21 H41 N5 O4 S							
C47 H38 Cl N S3							
C41 H28 Cl N5 O S							
7-Hydroxyprochlorperazine glucuronide							
C43 H35 N3 O S4							
C23 H42 Cl N3 O2 S							
C21 H43 N O12							
C20 H41 N O11							
C18 H37 N O9							
3E-undecenoic acid							
7-Hydroxypipotiazine glucuronide							
C12 H35 N13 S5							
C15 H19 N5 O6							
C26 H16 O3 S2							
C22 H43 N O							
C20 H49 N9 O							
C18 H25 N11 O9							
C27 H43 N S							
C7 H4 N2 O3							
C5 H10 O2							
C15 H29 N S2							
C29 H30 N6 O5							
C28 H47 N3 O7 S2							
C8 H18 O4							
C6 H8							
C9 H20 O4							
C29 H47 N O8							
C31 H47 N O5 S							
C36 H51 N O3 S3							
C35 H49 N5 S4							
C5 H6							
C34 H51 N O10 S2							
Asp Lys Trp							
C14 H27 N O7 S							
C14 H24 O5 S							
C21 H51 N17 O S							
C15 H12 N4							
C10 H20 Cl N9							
C12 H25 N O5 S							
C14 H22 N2							
C8 H11 N							
C41 H81 N S3							
Biliverdin IX							
C11 H29 N9 O2							
C30 H63 N7 O3 S2							
Niacinamide							
C10 H8 N6 O2							
C10 H19 N O5							
Tetradecanoyl-CoA							
Glycerol							
C6 H14 O4							
Propafenone glucuronide							
C10 H22 O S2							
C30 H53 N11							
2-Hydroxy-4-methylvaleric acid							
C41 H27 N O5							
C35 H57 N O S							
C39 H67 N O6 S							
Asp Trp Ala							
C35 H67 N O6 S							
C9 H18 O6							
Azelastine							
C10 H22 O6							
C16 H29 N O3 S2							
Norharman							
C24 H45 N O S2							
C23 H33 N O10							
Leu Pro							
C8 H16 N6 O6							
C31 H38 Cl N							
C17 H43 Cl2 N19 S4							
C25 H26 N6 O11 S							
C23 H24 N4 O9 S							
GPIns(12:0/13:0)							
C21 H22 N6 O6 S2							
C24 H30 N6 O17							
C40 H35 N3 O5 S2							
C14 H22 N8 O8							
C18 H25 Cl2 N O3							
C5 H4 O							
C28 H18 N4 O5							
C15 H8 N4							
C16 H14 O6							
C24 H18 O6							
C7 H8 N4 S							
C27 H43 N O4 S							
C21 H30 N2 O8 S2							
C29 H57 N O3							
C30 H20 N4 O							
C27 H53 N O3							
C14 H17 N O4							
C9 H19 N O3 S							
C14 H12 N6							
C11 H16 N12 O3							
C19 H31 N O2							
C23 H24 N6 O5							
4-Demethoxydaunomycinone (Idarubicin aglycone)							
C21 H28 N2 O4 S3							
C25 H32 N2 O9 S2							
N-Acetyl-9-O-lactoylneuraminic acid							
(25R)-26,26,26-trifluoro-1alpha,25-dihydroxyvitamin D3 / (25R)-26,26,26-trifluoro-1alpha,25-dihydrox							
C20 H39 N7 O							
C18 H23 N O8 S							
C37 H52 O S							
C5 H11 Cl N4 O2 S							
C26 H49 N3 O2 S2							
C19 H41 N							
C16 H35 N O							
C20 H42 N4 O2							
C13 H29 N							
C30 H57 N							
C21 H52 N10 O2 S							
C21 H28 N2 O							
C17 H28 N2 O							
C31 H55 Cl N2 O9							
C4 H6 N2							
C9 H17 N O							
C31 H55 Cl N2 O9 + 5.0598354							
11-amino-undecanoic acid							
1alpha,25-dihydroxy-11-(3-hydroxy-1-propynyl)-9,11-didehydrovitamin D3 / 1alpha,25-dihydroxy-11-(3-h							
C10 H3 Cl3 O4 S5							
C18 H33 N O7							
C20 H45 N5 O6 S							
C17 H9 N O14 S							
C31 H64 N8 O11							
C23 H15 N O17							
C22 H3 Cl3 N2 O7 S5							
C24 H44 N4 O4							
C8 H13 N3 O2							
Tranexamic acid							
Ouabain							
C22 H37 N7 O2							
C14 H27 N O3							
C29 H56 N2 O11 S2							
C20 H39 N9 O4 S							
Palmitoylcarnitine							
C7 H10 N2 O							
C19 H35 N7 O2							
C19 H39 N3 O S							
cis-5-Tetradecenoylcarnitine							
C17 H37 N7 O2							
Indoleacrylic acid							
C17 H31 N7 O2							
2-amino-4'-hydroxy-Propiophenone							
C19 H33 N O4							
C14 H29 N O4							
C18 H35 N O4							
Leucine							
C15 H13 N O2							
C19 H29 N5							
C5 H11 N							
C5 H8 O2 S							
C14 H32 Cl N5 O2							
C16 H31 N O4							
Hexadecanedioic acid mono-L-carnitine ester							
C27 H45 N S							
C23 H44 Cl N3 O							
C23 H41 N O5							
C21 H40 Cl N3 O							
C17 H31 N5 O6							
C15 H27 N O4							
C21 H37 N O5							
C31 H50 Cl N O6							
C21 H40 Cl N3 O + 7.7424855							
Arachidonyl lysolecithin							
C21 H35 N O5							
C30 H61 N O5 S2							
C20 H47 N9 O4 S							
C15 H31 N7 O3							
C19 H37 N O5							
L-Glutamic acid dibutyl ester							
C22 H41 N11 O3							
C21 H51 N11 O4 S							
C17 H22 N2 O4							
C26 H50 Cl N13							
C25 H39 N13							
C17 H31 N O5							
C27 H41 N7 O							
C40 H41 Cl2 N O							
C33 H45 N O4							
C24 H56 N10 O6 S							
C36 H40 Cl N3 O S							
C17 H33 N O5							
C27 H39 N7 O2							
GPEtn(18:0/0:0)							
C30 H39 N9 O8							
C23 H33 N13							
C21 H49 N9 O3 S							
C25 H41 N13 O							
Myristoyl L-a-lysophosphatidylcholine							
C29 H61 N3 O							
C22 H43 N9 O3							
C26 H45 N3 O7							
C33 H43 N O5							
Linolenoyl lysolecithin							
C25 H48 Cl N5 O4 S							
C26 H45 N3 O7 + 8.454173							
C15 H27 N O6							
C26 H48 N2 O6							
C14 H21 N5 O							
C33 H63 N O S4							
C4 H4 O2							
2R-aminoheptanoic acid							
C11 H21 N O5							
Leu Pro + 9.485171							
C8 H5 N O							
C37 H46 N4 O2							
C12 H4							
C32 H62 Cl N3 O3 S3							
C18 H26 N2 S5							
Dihydrostreptomycin 3'alpha,6-bisphosphate							
C23 H9 N3 O2 S5							
C15 H24 S							
C18 H16 N6 O							
C38 H31 N7 O9							
C26 H32 Cl N13 O4							
C9 H14 O2 S							
C10 H15 N11 O2							
C9 H16 O3 S							
C10 H20 N2 O4 S							
C42 H34 N2 S							
C9 H19 N O2							
C21 H25 N5 O5							
C19 H41 N13 O5 S3							
Trp Glu Trp							
C23 H47 N3 O14 S2							
C18 H27 N7 O S2							
C22 H18 O3							
C48 H38 N4 O2 S							
C19 H29 N5 O11							
C23 H24 Cl N13							
C22 H27 N O5 S							
C17 H22 N2 S2							
C10 H20 N2 O							
C9 H19 N							
Tyr Trp Asn							
C12 H19 N3 O S2							
C18 H21 N5 O S2							
C21 H32 Cl N3 O3 S2							
C7 H14 N8							
C20 H30 N4 O10 S							
C31 H31 N11 O8							
C14 H27 N O9 S							
C20 H22 S							
C19 H37 N O3							
5-Ethyl-5-(1-methyl-3-carboxypropyl)barbituric acid							
N-Acetyl-DL-tryptophan							
C32 H34 O5 S							
C34 H29 N9 S2							
C24 H25 N15							
C6 H14 N8 O							
C6 H16 N8 O							
C13 H13 N3							
C7 H14 N2 O6							
C33 H57 N5 O S3							
C17 H12							
C26 H57 N5 O S2							
C16 H25 N5 O2							
C40 H56 N2 S							
C31 H51 N19 O3							
C22 H45 N3 O S2							
C13 H10 N2 O2							
C5 H11 N + 7.20055							
Avermectin B2b							
C32 H57 N O S2							
C21 H40 Cl N3 O + 7.724557							
Arg Ala Lys							
C27 H55 N3 O6 S							
C32 H39 N7 S3							
C29 H35 N13							
C18 H27 N5 O2							
C16 H23 N5 O							
3-Methylindole							
C8 H12 O S							
C14 H22 O4 S							
C17 H12 N4							
C18 H13 N3							
C12 H18 O4 S							
C35 H30 Cl N O5							
C5 H8 O2							
C10 H20 N6 O2							
C9 H12 N2 O10							
C34 H51 Cl N2 O3 S							
C22 H30 Cl N7							
C16 H23 N S							
Pirenzepine							
C15 H12 N6							
8-Hydroxy-perphenazine glucuronide							
C9 H14 O2 S + 1.8127142							
C9 H8 N2 O							
C16 H27 N17 S2							
C14 H26 Cl N3 O S							
C39 H51 N3 S5							
C27 H21 N5 O2							
C13 H26 N12 O2 S2							
5-Hydroxybuspirone							
C26 H39 N O3							
C32 H39 N O6 S2							
C19 H34 N14 O4 S3							
C19 H18 O9							
C4 H4 O2 + 2.7743752							
C26 H39 N O7 S3							
C16 H31 N7 O9 S							
C35 H51 N3 O3 S2							
C31 H38 N2 S4							
C11 H19 N11 O3 S							
C4 H6 O2							
C6 H8 O4							
C10 H16 N12 O S							
C29 H26 O6 S							
C36 H23 N7 O S							
C29 H39 N11 S5							
C16 H18 N4 O S							
C25 H35 N15 O5							
Azacitidine							
C32 H32 O5 S							
C14 H29 N O							
C11 H9 N O4							
C36 H55 N O S							
C22 H37 N11							
10-Deoxymethymycin							
C20 H33 N11							
C6 H10 O2 S							
C22 H33 N5 O2							
C12 H33 N7 O4 S							
C26 H55 N3 O S3							
C8 H18 Cl N5 O6 S2							
C27 H39 N7 O2 + 8.08546							
GPEtn(18:0/0:0) + 8.099133							
C39 H35 N3 S3							
C22 H31 N O3 S2							
C6 H13 N5 O S							
C9 H16 O3 S + 1.8109164							
C9 H14 O6							
C22 H41 N3 O S2							
Dihydroxyacetone (glycerone)							
C7 H10 N2 O4							
C26 H32 N8 O3 S4							
C33 H21 N3 O2							
C35 H37 N3 S							
C20 H39 N13 O4 S3							
C24 H51 N3 O S							
Desmethyl BMPN-benzoic acid glucuronide							
C23 H35 N7 O7 S2							
C19 Cl3 N O S4							
C40 H49 N5 O2 S3							
Indoleacrylic acid + 3.1989226							
C17 H26 N8 O11							
METABOLITES_END
#END