#METABOLOMICS WORKBENCH tcavallo_20160615_085353 DATATRACK_ID:646 STUDY_ID:ST000418 ANALYSIS_ID:AN000660 PROJECT_ID:PR000327
VERSION             	1
CREATED_ON             	July 12, 2016, 4:54 pm
#PROJECT
PR:PROJECT_TITLE                 	The role of CFTR in the regulation of intrinsic defense mechanisms of exocrine
PR:PROJECT_TITLE                 	secretions
PR:PROJECT_SUMMARY               	This study was designed as a pilot to determine if the concentrations of
PR:PROJECT_SUMMARY               	selected ions in salivary gland secretions were influenced by the absence of
PR:PROJECT_SUMMARY               	CFTR on the apical surfaces of glandular cells and ductal epithelia. To this
PR:PROJECT_SUMMARY               	end, five cystic fibrosis children homozygous for Phe508 were to be recruited
PR:PROJECT_SUMMARY               	with their heterozygous non-CF mothers. Unstimulated glandular secretions to
PR:PROJECT_SUMMARY               	include parotid and submandibular/sublingual saliva samples as well as whole,
PR:PROJECT_SUMMARY               	mixed saliva collected with masticatory stimulation were to be collected from
PR:PROJECT_SUMMARY               	the child and the mother and analyzed for nitrate (NO3), nitrite (NO2),
PR:PROJECT_SUMMARY               	bicarbonate (HCO3), thiocyanate (SCN), reduced and oxidized glutathione (GSH and
PR:PROJECT_SUMMARY               	GSSG) and buffering capacity (pH before and after addition of HCl to 3.75mN).
PR:PROJECT_SUMMARY               	For adaptation and development of the assays to a microtiter format, saliva
PR:PROJECT_SUMMARY               	samples were collected from non-CF control subjects initially to optimize the
PR:PROJECT_SUMMARY               	assays recognizing that the volumes for analyses would be small. The values
PR:PROJECT_SUMMARY               	obtained with these non-CF control samples were also compared to that of the
PR:PROJECT_SUMMARY               	homozygous and heterozygous CF subjects. As residual volume permits, these
PR:PROJECT_SUMMARY               	samples will be further analyzed for metabolic constituent profiles.
PR:INSTITUTE                     	University of North Carolina
PR:DEPARTMENT                    	School of Dentistry
PR:LAST_NAME                     	Arnold
PR:FIRST_NAME                    	Roland
PR:ADDRESS                       	385 S Columbia Street, Chapel Hill, NC 27599
PR:EMAIL                         	roland_arnold@unc.edu
PR:PHONE                         	919-537-3165
#STUDY
ST:STUDY_TITLE                   	The role of CFTR in the regulation of intrinsic defense mechanisms of exocrine
ST:STUDY_TITLE                   	secretions
ST:STUDY_SUMMARY                 	This study was designed as a pilot to determine if the concentrations of
ST:STUDY_SUMMARY                 	selected ions in salivary gland secretions were influenced by the absence of
ST:STUDY_SUMMARY                 	CFTR on the apical surfaces of glandular cells and ductal epithelia. To this
ST:STUDY_SUMMARY                 	end, five cystic fibrosis children homozygous for Phe508 were to be recruited
ST:STUDY_SUMMARY                 	with their heterozygous non-CF mothers. For adaptation and development of the
ST:STUDY_SUMMARY                 	assays to a microtiter format, saliva samples were collected from non-CF control
ST:STUDY_SUMMARY                 	subjects initially to optimize the assays recognizing that the volumes for
ST:STUDY_SUMMARY                 	analyses would be small. The values obtained with these non-CF control samples
ST:STUDY_SUMMARY                 	were also compared to that of the homozygous and heterozygous CF subjects. As
ST:STUDY_SUMMARY                 	residual volume permits, these samples will be further analyzed for metabolic
ST:STUDY_SUMMARY                 	constituent profiles.
ST:INSTITUTE                     	RTI International
ST:DEPARTMENT                    	RCMRC
ST:LAST_NAME                     	Sumner
ST:FIRST_NAME                    	Susan
ST:ADDRESS                       	3040 E Cornwallis Road, Research Triangle Park, NC 27709
ST:EMAIL                         	ssumner@rti.org
ST:PHONE                         	919-541-7479
ST:NUM_GROUPS                    	3
ST:TOTAL_SUBJECTS                	22
ST:NUM_MALES                     	10
ST:NUM_FEMALES                   	12
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:GENDER                        	Male/Female
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	S_17	Group:CF	Gender=F; Race/Ethnicity=C; Age=8
SUBJECT_SAMPLE_FACTORS           	-	S_8	Group:NCF	Gender=M; Race/Ethnicity=C; Age=67
SUBJECT_SAMPLE_FACTORS           	-	S_9	Group:NCF	Gender=M; Race/Ethnicity=C; Age=28
SUBJECT_SAMPLE_FACTORS           	-	S_19	Group:MOM	Gender=F; Race/Ethnicity=C; Age=37
SUBJECT_SAMPLE_FACTORS           	-	S_2	Group:NCF	Gender=F; Race/Ethnicity=C; Age=59
SUBJECT_SAMPLE_FACTORS           	-	S_7	Group:NCF	Gender=F; Race/Ethnicity=C; Age=26
SUBJECT_SAMPLE_FACTORS           	-	S_23	Group:MOM	Gender=F; Race/Ethnicity=C; Age=54
SUBJECT_SAMPLE_FACTORS           	-	S_18	Group:CF	Gender=F; Race/Ethnicity=C; Age=28
SUBJECT_SAMPLE_FACTORS           	-	S_13	Group:NCF	Gender=F; Race/Ethnicity=C; Age=33
SUBJECT_SAMPLE_FACTORS           	-	S_20	Group:MOM	Gender=F; Race/Ethnicity=C; Age=55
SUBJECT_SAMPLE_FACTORS           	-	S_12	Group:NCF	Gender=M; Race/Ethnicity=C; Age=70
SUBJECT_SAMPLE_FACTORS           	-	S_5	Group:NCF	Gender=M; Race/Ethnicity=C; Age=69
SUBJECT_SAMPLE_FACTORS           	-	S_22	Group:MOM	Gender=F; Race/Ethnicity=C; Age=33
SUBJECT_SAMPLE_FACTORS           	-	S_14	Group:CF	Gender=M; Race/Ethnicity=C; Age=12
SUBJECT_SAMPLE_FACTORS           	-	S_6	Group:NCF	Gender=F; Race/Ethnicity=C; Age=30
SUBJECT_SAMPLE_FACTORS           	-	S_4	Group:NCF	Gender=M; Race/Ethnicity=C; Age=66
SUBJECT_SAMPLE_FACTORS           	-	S_16	Group:CF	Gender=M; Race/Ethnicity=C; Age=11
SUBJECT_SAMPLE_FACTORS           	-	S_3	Group:NCF	Gender=M; Race/Ethnicity=NA; Age=54
SUBJECT_SAMPLE_FACTORS           	-	S_21	Group:MOM	Gender=F; Race/Ethnicity=C; Age=39
SUBJECT_SAMPLE_FACTORS           	-	S_1	Group:NCF	Gender=F; Race/Ethnicity=A; Age=27
SUBJECT_SAMPLE_FACTORS           	-	S_11	Group:NCF	Gender=M; Race/Ethnicity=C; Age=55
SUBJECT_SAMPLE_FACTORS           	-	S_15	Group:CF	Gender=M; Race/Ethnicity=C; Age=29
#COLLECTION
CO:COLLECTION_SUMMARY            	Human saliva was collected from patients with Cystic Fibrosis along with their
CO:COLLECTION_SUMMARY            	heterozygous non-CF mothers,and non-CF control subjects.
#TREATMENT
TR:TREATMENT_SUMMARY             	None
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Aliquots of 150 µL human saliva were mixed with 0.600 mL of degassed 3:3:2
SP:SAMPLEPREP_SUMMARY            	Acetonitrile:Isopropanol:Water solution by vortex mixer then centrifuged.
SP:SAMPLEPREP_SUMMARY            	Supernatant recovered and evaporated to dryness on speed vac. Formation of
SP:SAMPLEPREP_SUMMARY            	methoximes by adding 10µL of 40mg/mL MeOx in pyridine to each sample. Placed
SP:SAMPLEPREP_SUMMARY            	onto Thermomixer for 90 min at 30⁰C. Then FAME retention index markers and
SP:SAMPLEPREP_SUMMARY            	MSTFA added to each sample for derivatization step. Samples returned to
SP:SAMPLEPREP_SUMMARY            	Thermomixer for 45 min at 70⁰C.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Leco Pegasus 4D GC
CH:COLUMN_NAME                   	Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um)
CH:FLOW_GRADIENT                 	constant flow
CH:FLOW_RATE                     	1ml/min
CH:COLUMN_PRESSURE               	12.8psi
CH:INJECTION_TEMPERATURE         	250C
CH:RETENTION_INDEX               	FAME markers C8-C30
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Leco Pegasus 4D GCxGC TOF
MS:INSTRUMENT_TYPE               	GC x GC-TOF
MS:MS_TYPE                       	EI
MS:ION_MODE                      	POSITIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	Intensity
MS_METABOLITE_DATA_START
Samples	S_7	S_2	S_12	S_13	S_6	S_5	S_3	S_4	S_11	S_1	S_8	S_9	S_14	S_18	S_17	S_15	S_16	S_23	S_20	S_19	S_22	S_21
Factors	Group:NCF	Group:NCF	Group:NCF	Group:NCF	Group:NCF	Group:NCF	Group:NCF	Group:NCF	Group:NCF	Group:NCF	Group:NCF	Group:NCF	Group:CF	Group:CF	Group:CF	Group:CF	Group:CF	Group:MOM	Group:MOM	Group:MOM	Group:MOM	Group:MOM
phosphate	2498121	2386633	2041520	893247	2120375	2475307	1635390	757352	2444886	2438429	1225252	2070886	2466061	2334693	2139510	2102637	470111	1639336	1251261	2235326	2534522	419035
stearic acid	2777781	3072374	3433014	3479702	3368879	3197961	3426385	3424939	4057093	3305184	3171717	3292629	3618345	3147724	2738834	3816110	3323256	3315717	3139020	2689637	3310528	3026915
z dioctylphtalate	641516	721014	787259	796457	772642	615389	731521	787676	806712	668843	697357	764783	746830	673619	461285	776892	780985	685664	786032	749124	763228	653276
glycine	432496	1745845	1754618	1532304	862366	1324567	1006780	1441918	2517910	2296785	1886485	984324	2305664	2171787	1753187	3369818	1466994	2048488	1981679	1581902	458702	800502
z mstfa artifact	345254	511756	246096	443677	312656	450149	1032358	328442	1270647	422818	525472	774016	321355	244439	391998	273117	363170	345055	96755	417212	303781	646238
glycerol	167691	141980	144086	95807	154497	150430	159104	148871	155484	141836	154897	144643	158516	153021	172110	139138	148301	154922	156677	146405	174542	149135
urea	144897	80337	92210	330351	301959	1119	3097	84113	4851	3901	87431	102853	377635	72455	35685	104842	33838	79897	135392	76994	375159	48652
1,5-anhydroglucitol	5058	11986	6874	7182	13489	4862	19084	16108	36081	4890	17479	14260	13687	13627	11479	72072	16360	6393	11915	13936	4008	5491
hexose pertms nist	759	4492	4428	2434	5943	4397	8628	2958	16463	2077	3020	1967	4879	13817	2428	4948	9046	3690	2541	3352	1075	1769
2-hydroxypyridine	91201	100709	112557	116722	102889	103616	115480	102179	121627	113522	106647	105592	103092	96908	83145	117254	114730	100869	122964	111168	107422	105020
oxoproline	84629	330821	599820	258123	165480	314164	270867	317575	1080347	430985	288787	217766	868700	415764	456248	895978	214715	547871	592425	399345	81535	126038
benzoic acid	66494	55825	48427	47237	62883	49372	55080	57449	115237	39965	59271	56293	64852	54047	65909	47745	64027	47960	44805	36196	51474	51602
phthalate ester	23850	26267	39798	32027	62704	48673	51390	33106	63185	49578	86547	44350	24867	28387	28464	26238	38767	21446	93098	46963	24664	31711
citric acid	92638	210896	38013	569002	133873	27790	153131	510312	85834	7013	519657	190406	393967	144603	285481	260699	173483	81505	260870	81394	107512	65644
oleic acid	3812	1708	8900	6912	3354	5485	5727	7526	27521	2670	7769	4344	3191	5912	5039	9089	6435	3854	4241	5514	4973	2746
beta-hydroxybutyric acid	72503	246657	102781	87976	44058	47527	153732	76401	175696	57448	61114	170968	82510	47007	72580	102219	56541	105923	102667	19504	75967	94211
linoleic acid	315	388	807	785	139	748	1064	799	7266	565	628	496	428	534	287	910	249	1052	172	817	381	371
z artifact1	13908	4247	9808	11170	2834	9581	11799	2235	21673	9193	9234	5725	5263	2877	8723	11144	9813	8227	18000	8682	3282	8557
myristic acid	1888	1574	2402	2941	2183	2220	2234	2532	3487	2236	2617	2320	1451	1349	2247	2523	2117	2824	2559	2619	2207	2063
pelargonic acid	3774	4307	3825	4307	4692	3664	5243	4445	4792	3882	4148	3731	4845	3968	6207	4549	5228	4274	4711	4652	4322	4275
2-hydroxybutanoic acid	34455	337620	76721	47997	38973	54091	124920	54333	172565	10207	47435	64168	43829	63917	44576	39035	76094	70761	42118	21763	42793	72804
arachidiic acid	13933	16199	20856	19463	16359	18329	18754	18574	25270	19277	19097	18846	18637	17565	15907	21662	17153	21133	16282	14422	16500	15481
methyltetrahydrophenanthrenone2 nist	17687	17173	29436	24719	23880	37747	20379	22838	18628	18259	34531	28651	14938	15592	16199	21405	20428	13181	40477	21591	21660	18888
phthalic acid	1876	6274	6137	6020	5074	5932	580888	5238	8902	5431	7597	5997	8131	4755	7531	3068859	5386	6744	7153	179730	4763	5124
heptadecanoic acid	9523	13974	14825	12014	5144	13428	13216	14514	20481	13146	14734	14129	13278	11305	12017	18921	13244	13258	13392	12435	11249	11172
isothreonic acid 4	949	3789	503	1699	4159	738	2248	2240	4367	394	1242	1281	2157	1410	2121	1574	1043	1795	722	918	1006	1588
alpha-ketoglutarate	4420	10988	2638	7748	2740	1618	5621	8049	12498	349	5883	6430	39921	16026	14492	4996	5897	18711	4061	1905	4998	1928
arabinose	397	7308	609	1063	498	620	884	703	2193	759	724	520	1346	1108	646	2821	818	1239	1262	537	193	759
hydroxylamine	10178	11422	13571	11883	11668	12005	10817	11083	11610	10739	11741	12125	11078	11901	8251	12977	12379	11567	14660	12577	11783	10800
lactic acid	2574093	2166022	1890805	2923422	2853489	4043513	1074479	3029271	8159998	1426327	3027783	4403510	925171	2360987	1358847	3708935	4315491	1606943	4985097	4118186	2627518	2093393
phenol	26428	35587	32196	32092	42863	33703	33686	45244	27163	30417	31901	31070	26753	37881	19979	32325	42863	26724	40674	37255	26795	27500
palmitoleic acid	1622	2388	3701	2897	1840	2876	677	4936	10334	1676	4352	5008	919	4451	953	5010	3059	5389	3886	3551	1132	2593
valine	28924	130446	163892	98598	43825	139560	114298	125587	285451	144899	74321	83835	279756	63658	166077	185268	51732	120948	54546	149626	31312	29849
cyclohexylamine 1tms	12004	5665	4571	10539	8380	7100	5191	8272	9553	12462	5134	5114	7390	2106	6749	6423	5863	4914	1005	4828	10503	6773
capric acid	775	1071	669	1069	680	727	1100	683	1630	1013	935	684	873	989	1132	739	899	809	1025	973	870	755
shikimic acid	707	37925	1677	14770	16560	1892	30853	29927	162954	771	74798	38222	1794	1253	1886	162361	2307	29714	71030	15624	9199	7895
salicylic acid	1248	1377	1218	1181	913	1044	8850	31253	1119	784	7812	1349	1023	776	2607	1580	1149	881	3132	4418	1202	1026
N-acetyl-L-aspartic acid 1	523	1354	1747	534	1771	1157	1060	2774	3431	1542	2903	2139	1532	3616	1926	10430	4295	1552	13840	1837	568	1266
serine minor	137120	199956	162617	148870	158584	54060	69028	188124	27919	6590	199541	44140	185185	147537	140448	11911	190683	173776	204576	10894	143323	195016
glucose-6-phosphate major	2070	7486	11504	1543	2570	4362	12165	12067	14827	2149	6454	3882	3897	7397	3851	12855	10834	7019	5653	12974	2401	6479
lysine	41681	162597	293018	152984	120321	202460	176581	247987	1138431	343242	209887	231434	412789	187361	163829	1130503	141728	205965	483485	278791	50397	83744
aspartate minor	1717	6230	10206	3419	3621	4849	6156	10336	18832	7474	7084	2981	3758	1754	6516	7093	4653	3581	5123	1220	2113	2560
chlorogenic acid major	57	352	574	48	261	1077	194	94	87	51	28	33	32	33	19	38	19	23	57	288	12	42
uric acid	189147	82163	476256	246497	493460	107322	227969	265919	300672	265521	173018	455210	289211	274708	290787	376899	493344	284786	278995	242354	220092	267416
serine	20194	111616	83405	166158	42606	47139	96473	309448	383250	108084	76182	99602	240185	123575	84268	126286	56575	186077	109942	132404	21051	33717
threonine	1971	17700	12621	7102	5255	11035	14670	27081	34644	16275	8982	8794	15166	5611	9314	12244	4317	12303	13929	23015	2195	5179
1-monostearin	213	304	377	386	366	341	996	475	662	312	327	561	281	439	302	324	1821	365	217	754	226	296
octadecanol	446	456	255	528	649	538	585	1036	644	597	474	619	705	537	521	964	677	515	1113	852	550	465
tyrosine	64681	216421	632522	237514	136810	437388	211045	488243	758316	368966	219918	155912	823923	195891	434006	2697346	217519	162860	892880	384068	78473	80003
glyceric acid	4393	4909	6384	9582	6337	4565	13594	6081	27338	17378	7793	4507	17212	13238	15426	8552	7759	16325	9305	7873	3663	5202
fructose 2	2976	1283	728	2965	18702	348	260726	3591	5498	861	13448	346	85500	16650	9469	1987	20727	9595	1723	8801	3537	1142
maleimide	130118	292156	145369	242133	120150	77302	182105	747752	687912	97549	697017	444057	270514	477110	362654	1186505	490682	172325	510173	184372	134212	245759
leucine	50805	72379	66599	133015	27083	66959	35109	108788	115470	298736	61476	46925	241636	46869	86174	88590	22409	97616	41028	91751	37018	14491
proline	258852	1128910	2013528	2647121	511740	1269915	1135046	1600254	3825771	2792956	2082682	1009577	2055088	4640553	2589297	5711638	2220729	3894454	1210877	1290267	293750	573397
ornithine 4TMS	112419	212330	162923	442527	101842	171205	152791	337555	1029609	249344	298561	280163	264585	339621	85003	1374794	211083	412618	464569	243575	132314	146814
histidine 2	12451	54686	82104	44509	63601	67269	92383	93223	216624	91217	36214	35945	226400	55958	144481	241060	54723	36654	84098	97106	14889	20837
isoleucine	9289	42342	62246	72762	17702	45524	42465	46544	131252	79221	26687	24925	132639	29763	54365	87709	18728	84474	19134	48668	9428	9125
cystine	225	329	899	222	220	74	746	1456	1064	258	413	558	408	743	249	1402	1076	951	592	1212	330	654
glutamine 3TMS major	11556	57722	101135	82249	28505	67121	62944	68088	439309	126556	55457	75967	191379	55719	80814	42838	30543	107327	76638	100916	13271	24084
trans-4-hydroxy-L-proline minor1	3235	3951	3433	3740	3753	3253	3767	4385	4495	3312	4023	3346	4171	3608	3386	4651	4383	3621	3687	3332	3626	3702
aminomalonic acid	598	2513	1148	1952	2160	3372	2846	1955	17042	2893	2978	2184	5413	2268	2295	8036	2245	1957	1487	1219	617	1881
n-methylalanine	56398	16646	65902	59061	71198	63010	15630	8491	36365	20673	55940	75697	3720	56588	5408	20481	6093	16577	7552	64781	61802	5047
4-hydroxypyridine	11535	17073	16314	16012	16262	15567	16164	15980	17673	13856	15557	18309	14638	14627	12180	15495	15183	15800	16537	16744	15685	14448
pseudo-uridine	592	1669	3449	1115	1159	3320	1675	2796	4149	2454	2499	1560	1855	934	1345	4768	893	2308	4603	2248	614	971
pentadecanoic acid	321	764	750	665	501	630	771	852	1331	753	707	407	578	354	568	1092	294	692	774	673	458	398
glycolic acid	30649	24759	24954	41329	13620	20689	20686	15852	33508	13988	16291	18075	17240	12548	18973	16818	9649	11339	17698	19540	33093	9584
malic acid	3144	11861	1908	5380	2757	1448	8716	8317	15179	1016	5873	4072	3139	14854	6267	3017	8212	6754	3501	1915	3055	4606
behenic acid	1615	789	5153	3083	1778	4321	2248	2032	6339	5273	3289	2370	3530	2944	2057	3511	2238	3058	1965	2727	1043	1641
isothreonic acid 2	1055	2431	2753	1614	1226	1758	2582	2610	4915	795	2516	1609	2376	2530	2144	3836	2734	1870	3142	1867	1305	1553
ornithine 3tms	26755	48683	81789	76427	52025	71359	89622	139234	377748	78476	114522	62827	164917	121551	71462	120189	80221	90223	47857	87709	28303	42135
z artifact2	262	343	286	355	286	374	373	334	245	334	351	273	267	287	255	315	277	335	301	334	354	285
succinic acid	120890	361400	931059	793710	77238	88846	687140	749572	2037393	1255281	350003	379996	2777116	1182533	2002082	320289	447458	1105032	1607121	126772	227538	394933
pinitol (put by literature Tree Physiol)	253	247	201	545	453	186	377	665	1076	337	220	994	259	1467	559	1087	276	2835	315	1372	289	1984
n-acetyl-d-hexosamine 2	410	1393	2135	849	939	1996	2328	1983	3532	675	1911	1058	2671	958	1379	1536	787	987	1344	1641	659	693
alanine	116803	356894	253163	392882	225742	320761	712676	462559	2255833	498263	138933	217610	780821	549724	221885	535311	195230	452979	217726	387229	99658	135500
asparagine dehydrated	6572	10305	11783	9504	1813	6116	8622	23053	8993	5546	20182	10335	21189	21226	16484	36238	9337	4772	15399	11454	5015	8225
uracil	281	5036	9436	7656	4181	13230	10607	13527	42175	22791	2227	7745	13583	19800	2505	5504	5832	20244	3208	7586	1716	3514
uridine minor	321	1639	1823	2139	1355	789	2912	2901	4261	2032	2612	2176	1671	1589	431	1492	1182	4416	578	1281	510	984
maltotriose 1	4970	4081	5930	1141	6891	3127	66634	6433	43281	4375	2102	21723	1812	4369	1653	403	18779	2426	825	3418	7531	4506
guanosine	438	1491	1097	1538	1265	683	2127	963	5001	1903	1475	1220	675	1896	242	1353	1315	4553	1075	1075	594	1163
2-hydroxyglutaric acid	5568	21773	17241	8033	5983	12692	2183	13350	52133	22091	5798	9721	5765	23807	5389	9725	20941	13451	8759	14643	6512	9910
fumaric acid	2547	5457	3783	2654	2741	2841	5916	6241	13007	2813	5385	4513	4079	9637	7719	8234	5781	4457	4296	3476	2499	3822
beta alanine	1260	7096	5072	1727	2472	8105	5036	2890	13166	6458	1990	3593	1506	2048	1334	12393	2374	2328	9823	3389	1444	2088
maltotriose 2	89	521	473	39	140	465	831	252	1103	36	305	151	352	365	333	576	83	178	310	191	147	129
n-acetylgalactosamine	978	8276	519	5297	1939	777	3602	8891	38615	2794	56291	7504	3004	2402	1864	44298	1079	11258	23756	2230	1123	522
udp-n-acetylglucosamine	126	371	111	170	369	214	355	729	2396	439	361	441	470	396	652	1080	693	261	640	651	215	250
xylose	523	5076	2481	3815	2805	1697	3911	2028	11191	3394	5162	2627	5062	10330	1391	4855	2679	10035	2054	2279	526	1967
valine 1tms	352	1175	1253	182	420	895	1502	907	2845	1529	649	474	984	694	957	2211	762	1032	1068	1012	311	111
butyrolactam nist	1793	14022	4515	5094	7970	8543	14451	15005	78988	24913	7268	10771	10416	17145	5073	20261	25659	3710	4684	10314	4763	2060
fructose-6-phosphate 2	49	254	294	87	72	151	413	433	288	59	199	141	149	236	122	457	327	319	194	416	96	257
asparagine minor	1144	3089	1585	3051	1457	930	2246	7299	1107	1488	8736	6103	3249	6574	3097	16869	5477	2688	5788	2992	1320	2738
glucose 2	5950	60446	17120	17504	9420	6065	76669	40754	408480	14448	86294	25910	56558	28043	9073	125439	10230	9947	74373	15694	6797	12480
malonic acid	14832	11183	12801	14403	13379	9416	9888	14666	13633	9228	11844	9380	14812	11741	8617	5088	15300	14275	15057	3078	14481	18079
itaconic acid	4358	8334	14801	11266	5393	16988	13281	15979	44832	25099	14188	9917	18529	23509	4394	9101	8618	24791	8254	2286	3113	6239
catechol (likely)	137	682	458	249	297	238	176	181	153	196	596	344	182	342	672	152	190	272	976	514	194	168
hexanedioic acid, bis(2-ethylhexyl) ester nist (likely)	2145	7547	3615	4212	7135	3779	3006	3383	4806	2960	11961	8452	3613	5233	24758	2733	3210	5029	4263	8224	3235	3073
glucose	14168	247466	120099	121693	52965	12314	503932	37449	696529	44584	257345	53338	460381	203602	66145	240895	76771	165622	109171	69986	13047	19950
3247 melibiose-like	98	694	140	112	314	142	585	281	449	82	368	128	383	273	157	2808	193	159	331	274	100	79
possible sucrose	1928	5514	14011	213	292	7554	240	4238	564	18094	637	849	6780	1522	19320	384	772	339	7304	1818	2610	2668
melibiose minor	74	124	238	420	32	146	608	56	2143	1064	288	682	133	112	54	65	92	316	64	76	128	121
enolpyruvate nist	6789	9425	7031	6054	5821	6995	9793	6692	20201	6421	9106	8316	5481	7436	9473	8756	8186	6531	6494	8143	5779	5560
glutaric acid	514	1093	888	151	610	737	956	722	1604	617	876	2361	572	997	901	11342	961	735	906	833	287	758
3,4-dihydroxycinnamic acid	107	2273	2793	126	199	3136	518	333	545	125	289	169	241	283	141	232	330	205	202	962	127	610
3-(4-hydroxyphenyl)propionic acid	2206	15184	16063	3023	4292	17653	11919	5113	37894	47072	4064	2751	892	2732	860	2738	2922	9420	10090	37237	2472	8368
hippuric acid 2tms	2004	5384	809	12297	3546	1569	4052	11223	4595	477	12435	529	8855	1365	1088	7233	4487	982	7047	1439	2203	2035
methionine (likely)	890	1826	6629	5191	1551	4193	6256	2009	17062	12387	1537	3852	10921	5507	1470	3144	3867	8797	1308	3018	1122	1169
glucose-6-phosphate minor	410	1325	2135	327	489	922	2130	2163	3213	743	1158	802	655	1363	686	2279	2035	1277	1222	2620	340	1079
cyanoalanine	300	235	1193	390	314	569	408	468	1226	199	491	265	204	869	128	2475	1031	458	1293	399	312	462
z artifact3	1773	2186	2261	2111	2287	2022	2228	2317	2001	2040	2109	2313	1964	2042	1873	2104	2171	2045	2137	2263	2272	2009
z polysiloxane	539	820	222	343	262	370	629	494	607	267	383	700	609	467	225	849	662	546	715	722	458	520
spermidine	1072	2967	2043	1659	2230	2119	4032	3283	20826	10108	3473	4670	3610	1846	1883	5556	1835	3877	2815	4188	1644	2355
phosphogluconic acid	1410	1709	1640	212	1844	741	591	1941	2394	104	1732	277	438	753	1218	963	716	548	538	1120	1700	172
taurine	3709	65762	66364	24305	28631	44065	83479	54169	139828	65033	38986	43177	25212	36341	17110	106504	33534	45338	150281	93648	18881	24999
glutamine dehydrated	851	509	3369	4682	1612	3692	3915	3663	12554	2546	2595	1941	5136	4708	763	2751	1374	2418	1547	3326	895	658
putrescine	142401	583104	165025	190029	241240	228208	304426	463583	3217827	1359022	642089	461211	3093	396843	1477	3472760	424555	259156	1017639	768129	161477	185948
arabitol	1004	800	1969	1096	813	1092	460422	2090	10084	1719	9658	6154	2636	3339	3139	614287	3562	1111	2853	2107	998	854
pipecolinic acid	586	1965	26490	910	3618	17046	2070	2497	7341	8377	2490	6793	1439	1311	729	6924	1299	32835	4496	4620	612	27933
ribitol (likely)	402	896	1596	1137	2142	1895	6240	1868	6909	3233	2617	1804	1908	328	1589	12786	2296	2799	3610	2131	1141	3399
uridine-5'-monophosphate	29	102	515	86	108	231	378	218	1496	364	75	91	217	220	43	520	413	214	226	189	75	128
3-phosphoglycerate	3239	9690	11607	5084	5469	6809	17159	5479	35787	5658	3243	5355	6116	7436	5584	7364	9135	7834	4999	9783	3954	3313
butane-2,3-diol nist	3630	27818	58631	10484	12016	104105	115067	70102	940539	29588	53362	17910	3390	90198	2123	279704	41478	19790	110365	193395	4163	13285
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention index	quantified m/z	PubChem ID	KEGG ID
phosphate	347293	299
stearic acid	788356	117
z dioctylphtalate	891860	149
glycine	370374	174
z mstfa artifact	269582	100
glycerol	346514	205
urea	329250	100
1,5-anhydroglucitol	635618	217
hexose pertms nist	682759	204
2-hydroxypyridine	208194	152
oxoproline	486729	156
benzoic acid	338781	179
phthalate ester	644918	149
citric acid	619803	273
oleic acid	779249	339
beta-hydroxybutyric acid	280289	147
linoleic acid	777348	337
z artifact1	386358	86
myristic acid	634958	285
pelargonic acid	399814	215
2-hydroxybutanoic acid	259826	131
arachidiic acid	856790	117
methyltetrahydrophenanthrenone2 nist	591810	197
phthalic acid	567608	147
heptadecanoic acid	751505	117
isothreonic acid 4	500830	292
alpha-ketoglutarate	508594	198
arabinose	550288	217
hydroxylamine	256159	146
lactic acid	219176	117
phenol	219841	151
palmitoleic acid	706886	129
valine	315026	144
cyclohexylamine 1tms	227703	128
capric acid	452601	229
shikimic acid	613725	204
salicylic acid	481513	267
N-acetyl-L-aspartic acid 1	548361	158
serine minor	339553	116
glucose-6-phosphate major	812999	387
lysine	665216	156
aspartate minor	433670	160
chlorogenic acid major	1052900	345
uric acid	731820	441
serine	396979	204
threonine	411756	218
1-monostearin	960911	399
octadecanol	755925	327
tyrosine	672235	218
glyceric acid	379286	189
fructose 2	645861	217
maleimide	244991	154
leucine	347456	158
proline	365741	142
ornithine 4TMS	621417	142
histidine 2	664188	154
isoleucine	360577	158
cystine	805427	218
glutamine 3TMS major	601223	156
trans-4-hydroxy-L-proline minor1	460442	158
aminomalonic acid	457163	218
n-methylalanine	288139	130
4-hydroxypyridine	282530	152
pseudo-uridine	815915	217
pentadecanoic acid	675295	299
glycolic acid	229350	177
malic acid	464809	233
behenic acid	920744	117
isothreonic acid 2	492628	292
ornithine 3tms	529328	142
z artifact2	305950	228
succinic acid	371358	147
pinitol (put by literature Tree Physiol)	626923	260
n-acetyl-d-hexosamine 2	749226	319
alanine	244959	116
asparagine dehydrated	476109	100
uracil	386386	241
uridine minor	857855	258
maltotriose 1	1175784	204
guanosine	957445	324
2-hydroxyglutaric acid	508940	247
fumaric acid	392268	245
beta alanine	437797	248
maltotriose 2	1182969	361
n-acetylgalactosamine	725570	202
udp-n-acetylglucosamine	625003	226
xylose	543312	217
valine 1tms	239137	156
butyrolactam nist	277075	157
fructose-6-phosphate 2	807433	459
asparagine minor	522031	159
glucose 2	659901	205
malonic acid	306173	147
itaconic acid	387493	147
catechol (likely)	377637	254
hexanedioic acid, bis(2-ethylhexyl) ester nist (likely)	841834	129
glucose	651462	319
3247 melibiose-like	979673	361
possible sucrose	916662	204
melibiose minor	989429	361
enolpyruvate nist	235895	147
glutaric acid	422187	158
3,4-dihydroxycinnamic acid	748751	219
3-(4-hydroxyphenyl)propionic acid	598786	179
hippuric acid 2tms	616780	105
methionine (likely)	483951	176
glucose-6-phosphate minor	818222	387
cyanoalanine	404025	141
z artifact3	216545	199
z polysiloxane	772952	429
spermidine	792494	144
phosphogluconic acid	847159	357
taurine	556874	326
glutamine dehydrated	519659	227
putrescine	588605	174
arabitol	569134	217
pipecolinic acid	403737	156
ribitol (likely)	575025	217
uridine-5'-monophosphate	980460	258
3-phosphoglycerate	612470	227
butane-2,3-diol nist	207060	117
METABOLITES_END
#END