#METABOLOMICS WORKBENCH Karnik_20140626_9838061_mwtab.txt DATATRACK_ID:129 STUDY_ID:ST000093 ANALYSIS_ID:AN000149 PROJECT_ID:PR000085
VERSION             	1
CREATED_ON          	2016-09-17
#PROJECT
PR:PROJECT_TITLE                 	Mitochondrial Dysfunction in Frontal Fibrosing Alopecia
PR:PROJECT_SUMMARY               	The goal of this study was to characterize metabolic drift associated with
PR:PROJECT_SUMMARY               	frontal fibrosing alopecia (FFA), comparing same-patient affected/unaffected
PR:PROJECT_SUMMARY               	tissues as well as control patient tissue.
PR:INSTITUTE                     	Case Western Reserve University
PR:DEPARTMENT                    	Dermatology
PR:LABORATORY                    	Karnik Laboratory
PR:LAST_NAME                     	Karnik
PR:FIRST_NAME                    	Pratima
PR:ADDRESS                       	-
PR:EMAIL                         	psk11@case.edu
PR:PHONE                         	216-368-0209
PR:FUNDING_SOURCE                	NIAMS grant R01 AR056245 and NIH Common Fund grant (Metabolomics) R01
PR:FUNDING_SOURCE                	grants to Pratima Karnik
#STUDY
ST:STUDY_TITLE                   	Metabolomics Analysis of Frontal Fibrosing Alopecia
ST:STUDY_TYPE                    	Unaffected and Affected patient scalp biopsies
ST:STUDY_SUMMARY                 	Scarring alopecia consists of a collection of disorders characterized by
ST:STUDY_SUMMARY                 	of hair follicles, replacement with fibrous scar tissue, and irreversible hair
ST:STUDY_SUMMARY                 	Alopecia affects men and women worldwide and can be a significant source of
ST:STUDY_SUMMARY                 	stress and depression for affected individuals. The purpose of this study was
ST:STUDY_SUMMARY                 	explore metabolic profiles in scalp tissue samples from normal control subjects
ST:STUDY_SUMMARY                 	and in matched samples obtained from affected (n=12) and unaffected (n=12)
ST:STUDY_SUMMARY                 	of the scalp in patients with lymphocytic Frontal Fibrosing Alopecia (FFA).
ST:STUDY_SUMMARY                 	fibrosing alopecia results from destruction of hair follicles by an
ST:STUDY_SUMMARY                 	lymphocytic infiltrate that is localized around the upper portion of the hair
ST:INSTITUTE                     	Case Western Reserve University
ST:DEPARTMENT                    	Dermatology
ST:LABORATORY                    	Karnik Lab
ST:LAST_NAME                     	Karnik
ST:FIRST_NAME                    	Pratima
ST:ADDRESS                       	-
ST:EMAIL                         	psk11@case.edu
ST:PHONE                         	216-368-0209
ST:NUM_GROUPS                    	3 groups-Paired unaffected and affected (n=12),Normals(n=6)
ST:TOTAL_SUBJECTS                	Patients (N=12), Normals (N=6)
ST:STUDY_COMMENTS                	Affected scalp biopsies were obtained from frontal scalp, Unaffected from
ST:STUDY_COMMENTS                	scalp. Normal scalp biopsies were obtained from the occipital scalp.
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:AGE_OR_AGE_RANGE              	postmenopausal women
SU:GENDER                        	Female
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           	Patient_138	Patient_138_FFA_A	condition:FFA affected  | location:frontal scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_139	Patient_139_FFA_A	condition:FFA affected  | location:frontal scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_140	Patient_140_FFA_A	condition:FFA affected  | location:frontal scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_141	Patient_141_FFA_A	condition:FFA affected  | location:frontal scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_142	Patient_142_FFA_A	condition:FFA affected  | location:frontal scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_143	Patient_143_FFA_A	condition:FFA affected  | location:frontal scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_144	Patient_144_FFA_A	condition:FFA affected  | location:frontal scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_145	Patient_145_FFA_A	condition:FFA affected  | location:frontal scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_146	Patient_146_FFA_A	condition:FFA affected  | location:frontal scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_147	Patient_147_FFA_A	condition:FFA affected  | location:frontal scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_149	Patient_149_FFA_A	condition:FFA affected  | location:frontal scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_150	Patient_150_FFA_A	condition:FFA affected  | location:frontal scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_138	Patient_138_FFA_U	condition:FFA unaffected  | location:occipital scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_139	Patient_139_FFA_U	condition:FFA unaffected  | location:occipital scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_140	Patient_140_FFA_U	condition:FFA unaffected  | location:occipital scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_141	Patient_141_FFA_U	condition:FFA unaffected  | location:occipital scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_142	Patient_142_FFA_U	condition:FFA unaffected  | location:occipital scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_143	Patient_143_FF_U	condition:FFA unaffected  | location:occipital scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_144	Patient_144_FFA_U	condition:FFA unaffected  | location:occipital scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_145	Patient_145_FFA_U	condition:FFA unaffected  | location:occipital scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_146	Patient_146_FFA_U	condition:FFA unaffected  | location:occipital scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_147	Patient_147_FFA_U	condition:FFA unaffected  | location:occipital scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_149	Patient_149_FFA_U	condition:FFA unaffected  | location:occipital scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_150	Patient_150_FFA_U	condition:FFA unaffected  | location:occipital scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_DN338	Patient_DN338_Normal	condition:Scalp biopsy normal | location:NA	
SUBJECT_SAMPLE_FACTORS           	Patient_GN048	Patient_GN048_Normal	condition:Scalp biopsy normal | location:NA	
SUBJECT_SAMPLE_FACTORS           	Patient_KN336	Patient_KN336_Normal	condition:Scalp biopsy normal | location:NA	
SUBJECT_SAMPLE_FACTORS           	Patient_LN339	Patient_LN339_Normal	condition:Scalp biopsy normal | location:NA	
SUBJECT_SAMPLE_FACTORS           	Patient_PN200	Patient_PN200_Normal	condition:Scalp biopsy normal | location:NA	
SUBJECT_SAMPLE_FACTORS           	Patient_TN089	Patient_TN089_Normal	condition:Scalp biopsy normal | location:NA	
#COLLECTION
CO:COLLECTION_SUMMARY            	-
CO:SAMPLE_TYPE                   	4 mm Scalp biopsies
#TREATMENT
TR:TREATMENT_SUMMARY             	No treatment
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Metabolon’s standard solvent extraction method. The sample preparation process
SP:SAMPLEPREP_SUMMARY            	carried out using the automated MicroLab STAR® system from Hamilton Company.
SP:SAMPLEPREP_SUMMARY            	standards were added prior to the first step in the extraction process for QC
SP:SAMPLEPREP_SUMMARY            	Sample preparation was conducted using a proprietary series of organic and
SP:SAMPLEPREP_SUMMARY            	extractions to remove the protein fraction while allowing maximum recovery of
SP:SAMPLEPREP_SUMMARY            	molecules. The resulting extract was divided into two fractions; one for
SP:SAMPLEPREP_SUMMARY            	by LC and one for analysis by GC. Samples were placed briefly on a TurboVap®
SP:SAMPLEPREP_SUMMARY            	to remove the organic solvent. Each sample was then frozen and dried under
SP:SAMPLEPREP_SUMMARY            	Samples were then prepared for the appropriate instrument, either LC/MS or
SP:SAMPLEPREP_PROTOCOL_FILENAME  	Metabolon_Methods_CASE-03-11VW.docx
SP:SAMPLE_DERIVATIZATION         	50?L for GC/MS analysis using equal parts bistrimethyl-silyl-trifluoroacetamide
SP:SAMPLE_DERIVATIZATION         	solvent mixture
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	GC/MS and LC/MS/MS platforms
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	-
CH:INSTRUMENT_NAME               	(Thermo Fisher),Thermo-Finnigan Trace DSQ MS
CH:COLUMN_NAME                   	GCMS-5% phenyldimethyl silicone column, 2.1 mm 100 mm Waters BEH C18 1.7 um particle columns
CH:COLUMN_NAME                   	columns
CH:CHROMATOGRAPHY_COMMENTS       	HPLC-3 ?m particle 2.1 mm 100 mm Aquasil C18 (ThermoFisher) column.LTQ mass
CH:CHROMATOGRAPHY_COMMENTS       	(Thermo Fisher Scientific, Inc., Waltham, MA),Thermo-Finnigan Trace DSQ MS
CH:CHROMATOGRAPHY_COMMENTS       	Fisher Scientific, Inc.)
CH:COLUMN_TEMPERATURE            	40 C
CH:SOLVENT_A                     	HPLC-0.1% formic acid in water
CH:SOLVENT_B                     	HPLC-0.1% formic acid in methanol (0% B for 4 min, 0?50% B in 2 min, 50?80% B
CH:SOLVENT_B                     	5 min, 80?100% B in 1 min, and 100% for 2 min).
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:LABORATORY_NAME               	Karnik Lab (Case Western Reserve University)
#MS
MS:INSTRUMENT_NAME               	Thermo LTQ
MS:INSTRUMENT_TYPE               	Single quadrupole
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	The LC/MS portion of the platform was based on a Waters ACQUITY UPLC and a
MS:MS_COMMENTS                   	LTQ mass spectrometer, which consisted of an electrospray ionization (ESI)
MS:MS_COMMENTS                   	and linear ion-trap (LIT) mass analyzer.
MS:CAPILLARY_TEMPERATURE         	60°C to 340°C
MS:MS_COMMENTS                   	LC/MS (Negative)
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	Unspecified
MS_METABOLITE_DATA_START
Samples	Patient_138_FFA_A	Patient_139_FFA_A	Patient_140_FFA_A	Patient_141_FFA_A	Patient_142_FFA_A	Patient_143_FFA_A	Patient_144_FFA_A	Patient_145_FFA_A	Patient_146_FFA_A	Patient_147_FFA_A	Patient_149_FFA_A	Patient_150_FFA_A	Patient_138_FFA_U	Patient_139_FFA_U	Patient_140_FFA_U	Patient_141_FFA_U	Patient_142_FFA_U	Patient_143_FF_U	Patient_144_FFA_U	Patient_145_FFA_U	Patient_146_FFA_U	Patient_147_FFA_U	Patient_149_FFA_U	Patient_150_FFA_U	Patient_DN338_Normal	Patient_GN048_Normal	Patient_KN336_Normal	Patient_LN339_Normal	Patient_PN200_Normal	Patient_TN089_Normal
Factors	condition:FFA affected  | location:frontal scalp	condition:FFA affected  | location:frontal scalp	condition:FFA affected  | location:frontal scalp	condition:FFA affected  | location:frontal scalp	condition:FFA affected  | location:frontal scalp	condition:FFA affected  | location:frontal scalp	condition:FFA affected  | location:frontal scalp	condition:FFA affected  | location:frontal scalp	condition:FFA affected  | location:frontal scalp	condition:FFA affected  | location:frontal scalp	condition:FFA affected  | location:frontal scalp	condition:FFA affected  | location:frontal scalp	condition:FFA unaffected  | location:occipital scalp	condition:FFA unaffected  | location:occipital scalp	condition:FFA unaffected  | location:occipital scalp	condition:FFA unaffected  | location:occipital scalp	condition:FFA unaffected  | location:occipital scalp	condition:FFA unaffected  | location:occipital scalp	condition:FFA unaffected  | location:occipital scalp	condition:FFA unaffected  | location:occipital scalp	condition:FFA unaffected  | location:occipital scalp	condition:FFA unaffected  | location:occipital scalp	condition:FFA unaffected  | location:occipital scalp	condition:FFA unaffected  | location:occipital scalp	condition:Scalp biopsy normal | location:NA	condition:Scalp biopsy normal | location:NA	condition:Scalp biopsy normal | location:NA	condition:Scalp biopsy normal | location:NA	condition:Scalp biopsy normal | location:NA	condition:Scalp biopsy normal | location:NA
10-heptadecenoate (17:1n7)	0.2837	7.4971	0.5064	0.6525	0.2437	1.6161	3.3015	0.2366	0.2570	0.5459	4.6208	0.7336	1.4410	1.0273	1.3710	0.9548	0.9727	2.1100	3.5315	1.4115	0.6769	1.8805	1.6527	1.5784	4.4161	1.9121	0.6496	0.6263	0.6637	0.6257
10-nonadecenoate (19:1n9)	0.3705	9.2398	0.7932	0.6464	0.2554	0.9538	2.6122	0.2391	0.4542	0.6252	3.1492	1.0462	0.8528	1.1972	1.3361	0.7200	0.7685	1.2573	3.1107	1.1265	0.6429	1.3089	1.2585	1.5776	4.5020	1.9783	0.4610	0.6162	1.1195	0.5986
15-methylpalmitate (isobar with 2-methylpalmitate)	0.3934	4.2652	0.5173	0.6582	0.3802	1.5973	2.4947	0.2613	0.3473	0.6974	3.0435	0.6018	1.4706	0.9810	0.9013	0.8848	1.0962	1.9046	2.7119	1.6842	1.0190	1.8777	1.4062	1.6876	2.6637	1.2629	0.5590	0.6654	0.7097	0.7454
17-methylstearate	0.5531	3.0565	0.3161	0.5956	0.4058	1.0635	1.5683	0.2304	0.2473	0.4346	2.4673	0.4984	1.0491	1.1087	0.9388	0.7408	1.2943	1.0368	1.8999	0.9632	0.7815	1.2850	1.1222	1.1157	2.7648	1.2245	0.3903	0.5118	1.0927	0.4296
1-arachidonoylglycerophosphoethanolamine*	0.8503	1.0221	0.8797	1.2061	1.8012	1.1824	1.2025	0.8199	1.6499	0.9525	0.8718	1.0819	0.5614	1.1792	0.9644	1.3456	0.9028	0.8052	0.6310	1.0424	0.9960	0.8953	1.2330	1.0003	1.3872	1.0717	0.3563	0.9997	1.1017	0.3813
1-arachidonoylglycerophosphoinositol*	0.6347	0.9081	1.7968	0.9182	1.1657	0.9962	1.2755	0.9546	1.0057	1.2405	1.0165	1.2358	0.3801	0.7296	1.3247	0.8653	1.3137	1.0191	0.6589	0.8479	0.8899	0.6776	1.0855	0.9700	1.3811	1.1033	0.5714	1.0038	1.1128	0.4867
1-linoleoylglycerophosphoethanolamine*	0.7602	1.2446	1.1735	1.0489	0.9559	1.2779	1.6304	0.7350	0.9267	0.9930	0.9219	1.5953	0.9222	0.9175	1.1638	1.2463	1.0070	1.1580	1.1636	0.7049	0.6894	1.0133	0.9074	1.2096	1.7573	0.9019	0.4361	1.1355	0.8207	0.4265
1-oleoylglycerophosphoethanolamine	0.8828	1.8173	2.4479	1.2395	1.1331	0.7789	1.6526	1.2004	0.9462	1.3431	1.6712	1.2974	0.9537	0.9166	0.9157	1.2888	1.2517	0.8985	0.9062	0.8469	0.7768	1.0087	1.1260	0.9913	2.8927	1.0701	0.2572	0.9246	0.9212	0.2330
1-palmitoylglycerophosphoethanolamine	0.7948	1.6911	2.0295	1.0545	0.7585	0.9745	1.3767	1.1093	1.3174	0.9918	2.4405	1.1229	1.0735	0.8948	1.0499	1.2712	1.0746	1.0082	0.9704	0.7397	0.9584	0.8060	1.2836	0.8819	2.3538	0.8252	0.4346	0.8612	0.9269	0.2634
1-palmitoylglycerophosphoinositol*	1.0918	1.4682	1.1202	1.0019	1.3794	0.6910	0.9975	0.3835	1.2369	0.9194	2.7426	0.6810	1.0344	0.9194	1.3187	1.4217	0.9981	1.0826	0.3835	0.3835	1.3805	0.8428	1.9879	0.4770	1.7384	0.9615	0.6563	0.4248	0.5564	0.4197
1-palmitoylplasmenylethanolamine*	0.6936	1.2140	1.3142	0.9303	0.9787	1.2346	1.1121	1.1473	0.7840	1.1495	1.4669	1.1236	1.4026	0.8603	1.0010	1.1405	0.8953	0.9990	1.1098	0.7602	0.6261	0.6629	0.9410	0.7755	2.1577	0.8337	0.3761	1.8766	1.3162	0.1946
1-stearoylglycerophosphoethanolamine	0.9177	1.3156	2.2745	0.8033	1.0225	1.2944	1.2512	1.9233	1.3698	1.3664	1.5055	1.5581	0.9321	0.6861	0.7643	1.1738	1.1582	1.0105	0.8503	0.6387	0.7354	0.7388	0.9895	0.7074	2.3045	0.9242	0.5404	1.0275	0.9847	0.2655
1-stearoylglycerophosphoinositol	1.0489	1.3041	1.5855	1.1127	0.9723	0.7424	1.1243	0.6653	1.2388	0.9851	1.7304	1.0903	0.6631	0.9785	1.1744	0.8193	0.8979	1.0149	1.3274	0.7722	1.4139	0.7019	1.7306	1.0234	1.5447	0.6687	0.4685	0.5609	0.7775	0.4276
2_3-diphosphoglycerate	1.3108	0.7175	1.0764	0.4353	0.7192	2.3919	1.5454	1.4484	0.7231	1.0000	1.5756	0.4912	1.1283	1.3326	0.3783	1.0205	0.5830	1.2505	1.7967	0.6679	2.8003	0.8058	0.4616	2.4161	0.3783	0.7265	0.3783	0.6097	0.8268	0.3783
2-arachidonoylglycerophosphoethanolamine*	0.7402	0.6666	0.6254	1.4472	2.0403	1.3373	1.0074	0.7816	1.4587	1.2706	0.5618	1.2892	0.4916	1.0342	0.6943	1.7258	0.9926	0.9270	0.5243	1.3057	0.8433	0.9869	1.5825	0.8490	2.4054	1.5454	0.3638	1.6213	1.5160	0.3859
2-ethylhexanoate (isobar with 2-propylpentanoate)	1.0030	5.3335	1.1718	0.8477	1.5164	0.9625	0.9055	1.2837	0.9970	1.4739	0.9000	0.7199	1.0464	1.7483	1.0288	1.3498	1.3413	1.9089	1.0530	0.8978	0.6628	1.0769	0.7362	1.0897	0.4742	0.5655	0.5391	0.6186	0.2782	0.4332
2-hydroxyacetaminophen sulfate*	0.1962	0.1962	0.1962	0.1962	0.1962	0.1962	0.1962	0.1962	0.1962	0.1962	0.1962	1.0000	0.1962	0.1962	0.1962	0.1962	0.1962	0.1962	0.1962	0.1962	0.1962	0.1962	0.1962	1.0023	0.1962	0.1962	0.1962	0.1962	0.1962	0.1962
2-hydroxyhippurate (salicylurate)	2.0044	0.0438	1.6382	0.0438	0.6400	0.0438	0.0438	0.0438	0.0438	1.0726	0.0438	0.0438	1.8090	0.0438	1.8228	0.0438	0.7997	0.0438	0.0438	0.0438	0.0438	1.0000	0.0438	0.0438	0.0438	0.0984	0.0438	0.0438	0.3421	0.0438
2-hydroxypalmitate	0.8530	1.8370	0.9546	0.8011	0.7485	1.0363	1.5791	0.7020	0.8945	0.9144	1.5383	1.1020	1.0368	0.9836	1.0164	0.7775	0.6726	1.2789	2.0708	1.0790	0.8487	1.1289	1.0569	1.1162	2.4471	0.8426	0.5206	0.8971	1.0977	0.7115
2-hydroxystearate	1.1163	1.2775	1.0334	0.9709	0.8164	0.8409	1.3712	0.8084	0.9898	1.0103	1.4704	1.1280	0.9460	1.3339	0.8639	0.8915	0.8630	1.3580	1.8334	0.9776	0.8498	1.2803	1.1762	1.2498	2.6103	0.6799	0.7432	0.7692	1.3218	0.7215
2-linoleoylglycerophosphoethanolamine*	0.7750	0.9068	0.7672	0.9539	1.2836	1.2333	1.4128	0.7040	0.7546	1.3165	0.7631	1.7201	0.7127	0.6870	0.7956	1.6479	0.8932	1.4197	1.0461	1.1556	0.8316	1.3028	1.2452	0.7914	1.8565	1.4881	0.6539	1.7027	1.1069	0.5359
2-methoxyacetaminophen sulfate*	0.9085	0.9085	0.9085	0.9085	0.9085	0.9085	0.9085	0.9085	0.9085	0.9085	0.9085	1.0915	0.9085	0.9085	0.9085	0.9085	0.9085	0.9085	0.9085	0.9085	0.9085	0.9085	0.9085	0.9085	0.9085	0.9085	0.9085	0.9085	0.9085	0.9085
2-oleoylglycerophosphoethanolamine*	0.6364	1.2190	1.4713	1.5721	1.2164	0.6893	1.4627	0.9751	0.9447	1.1941	1.1458	0.9358	0.8889	0.8337	0.6772	0.9911	0.8845	1.0089	0.9501	1.0937	0.7944	1.1377	1.2642	0.7765	2.0517	1.1152	0.3872	1.3785	1.0337	0.4599
2-palmitoylglycerophosphoethanolamine*	0.8208	1.3384	1.7038	0.7327	0.4975	1.4788	0.4975	0.7464	1.1798	0.4975	1.6749	1.2890	0.6282	0.4975	1.3164	1.1168	0.4975	1.0138	0.4975	0.4975	0.7014	0.7016	0.5863	1.0000	1.7937	0.5345	0.4975	0.4975	0.5156	0.4975
3-(4-hydroxyphenyl)lactate	0.8404	1.3833	1.0174	0.8494	0.7603	0.8033	1.1809	0.9442	0.4733	1.2697	1.6508	1.1600	1.1755	1.3282	1.2165	1.0215	0.9826	0.8564	1.3909	0.7026	0.7771	1.0478	0.8998	1.1114	1.5084	1.0241	0.6472	0.9168	0.6442	0.5484
3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF)	3.1160	1.1741	0.8027	3.3168	0.5117	2.4463	0.2594	0.6234	0.4222	1.9436	1.6134	1.6258	2.1638	0.8765	0.8557	2.9698	0.5153	1.3263	0.3315	0.5595	0.3112	1.6488	1.2451	1.1235	0.1988	0.4835	0.1988	0.1988	0.1988	0.1988
3-indoxyl sulfate	0.5642	1.9305	1.1768	1.1121	0.8159	2.7916	0.8280	0.6781	0.5513	1.5145	0.3372	1.1150	0.5958	2.3555	1.2337	1.1278	1.1685	1.7298	1.0784	0.4921	0.4332	1.2245	0.4599	0.8725	1.2295	0.8427	1.2908	0.9216	0.9139	0.3136
3-methyl-2-oxobutyrate	1.0406	0.8770	1.0923	1.1251	0.5458	1.7416	1.2968	0.6933	0.8080	1.2812	1.2828	0.9242	0.8991	1.4144	1.2268	1.1330	0.7447	0.9438	1.3235	1.4884	1.2448	0.9594	0.8486	0.9353	0.6585	0.7591	0.6865	1.1638	1.3265	0.9437
3-methyl-2-oxovalerate	1.0071	1.1016	1.3053	0.9012	0.5589	1.2140	0.7375	0.7713	1.0539	1.0753	0.9791	0.7686	1.3892	1.5088	1.4991	1.3049	0.9740	1.2292	1.2829	0.7002	1.4470	0.8532	0.8023	1.6140	1.4537	0.6469	0.3783	0.9929	0.9624	0.8344
4-acetaminophen sulfate	0.1525	0.1525	0.1525	0.1525	0.1525	0.1525	0.1525	0.1525	0.1525	0.1525	0.1525	1.0077	0.1525	0.1525	0.1525	0.1525	0.1525	0.1525	0.1525	0.1525	0.1525	0.1525	0.1525	1.0000	0.1525	0.1525	0.1525	0.1525	0.1525	0.1525
4-androsten-3beta_17beta-diol disulfate 1*	1.7019	2.4695	1.7243	1.2343	0.5292	0.4231	1.6374	0.8461	0.7984	0.4231	0.5627	0.4539	1.4490	1.8770	1.5132	0.9861	0.6697	0.4231	1.9380	0.6261	0.7258	0.4231	0.4231	0.4231	4.4069	1.0139	0.9708	1.2543	0.4231	0.9116
4-methyl-2-oxopentanoate	1.0735	1.0334	1.0083	0.9222	0.4974	1.2136	0.9075	0.5983	1.1261	0.9917	0.9400	0.7009	1.3631	1.6045	1.2899	1.3043	0.9004	1.0702	1.5069	0.7224	1.3712	0.7505	1.0237	1.2682	1.3103	0.7674	0.6346	0.5976	0.8929	0.6644
5alpha-pregnan-3beta_20alpha-diol disulfate	0.8494	0.8494	0.8494	0.8494	0.8494	0.8494	0.8494	1.1506	0.8494	0.8494	0.8494	0.8494	0.8494	0.8494	0.8494	0.8494	0.8494	0.8494	0.8494	0.8494	0.8494	0.8494	0.8494	0.8494	0.8494	0.8494	0.8494	0.8494	0.8494	0.8494
5-oxoproline	1.1702	0.8043	0.7310	0.7124	0.9776	1.6021	1.1957	0.9517	1.2226	0.7203	1.7217	1.4440	1.4485	0.6175	1.0224	0.8061	0.9454	1.7193	0.8981	0.9232	1.1171	0.9518	1.2378	1.2795	1.3809	1.1596	0.7122	0.4929	1.8695	0.6712
6-phosphogluconate	0.9634	1.4862	0.7021	0.4937	0.6002	0.7076	1.5550	1.4154	0.7981	1.0905	1.3519	1.6382	1.7679	0.9100	1.3606	0.5641	0.5997	2.0815	1.6071	0.4338	0.9135	0.9649	1.0237	0.8369	3.7233	1.6458	0.8064	1.4530	1.2370	0.9763
7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca)	1.5792	0.9553	0.8858	0.9437	1.0721	2.0991	1.3109	0.7936	1.0447	1.3708	1.5754	1.6211	1.7285	0.6128	1.1629	1.1267	0.5608	1.2004	1.2891	0.3580	0.8195	1.1296	0.9091	0.7522	1.0573	0.4991	0.7562	0.6552	0.5609	0.6682
adenosine 2^-monophosphate (2^-AMP)	0.8990	0.7899	0.6646	0.7954	0.6304	0.5915	0.8480	1.0781	0.8639	0.9357	1.8575	1.2350	1.4518	0.9969	1.0748	1.0031	1.1823	1.4026	0.9588	1.0625	1.0814	1.0203	1.7043	1.9495	2.7538	1.3997	0.6520	0.8549	0.9512	0.8046
adenosine 3^_5^-cyclic monophosphate (cAMP)	1.1626	0.5946	1.2402	0.6566	1.5423	1.3854	1.0136	0.9586	0.6168	0.9880	0.6353	1.1767	1.4501	0.8412	0.8989	0.8166	1.2228	1.0052	1.0483	0.6635	0.8465	0.7339	0.8049	0.6458	1.4350	1.7977	1.1146	1.8875	4.6772	0.9948
adenosine 5^diphosphoribose	1.1480	1.1341	0.9349	0.9513	0.9580	1.0162	0.9761	1.2310	0.9807	1.0891	0.9075	0.9032	1.6324	1.2109	1.0970	0.9326	0.9032	1.3042	1.5865	0.9032	0.9972	0.9032	0.9148	1.0028	0.9323	0.9032	0.9032	0.9032	0.9032	0.9032
adrenate (22:4n6)	1.5509	1.4397	1.5316	0.7021	1.4250	1.0964	0.9822	1.0078	0.7950	0.7665	1.0251	1.6588	0.4741	0.9140	1.5153	1.3101	1.2283	0.9634	0.5722	0.7464	0.7739	0.5752	1.0100	0.6156	1.5800	1.3757	1.5795	0.9922	0.9337	0.7449
androsterone sulfate	1.1213	0.9124	0.8651	1.5483	0.6397	1.5996	2.9645	0.6397	0.7339	0.6397	0.7807	0.6397	1.4146	0.9177	1.0073	0.9927	0.7766	0.8235	3.1683	0.6397	0.6397	0.6397	0.8746	0.6397	0.6397	1.4852	1.4490	0.6397	0.6397	2.4370
arachidonate (20:4n6)	0.8148	1.2779	2.0972	0.7111	1.0663	1.2716	1.1178	1.4295	0.9695	1.1851	1.2993	1.4150	1.0020	0.7896	1.0411	1.0910	1.0155	0.9520	0.9705	0.8098	0.6339	0.6733	0.9980	0.6270	2.3207	0.9886	0.4689	1.5104	0.8956	0.3540
bisphenol A monosulfate	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000
caprate (10:0)	0.7714	2.9331	1.0108	1.0569	1.4581	1.1542	1.0884	1.0656	0.9877	1.3431	1.0303	0.8072	0.9757	1.3717	0.8473	1.2832	1.3695	1.5277	1.3902	0.9892	0.8340	0.9318	0.7729	1.0712	0.3291	0.4651	0.4201	0.4164	0.1435	0.2545
caproate (6:0)	0.5416	3.3144	0.8182	1.1041	1.9490	0.6491	0.7471	1.0951	1.1130	1.1438	0.4528	0.4528	0.4528	1.7516	0.9049	1.6112	1.2458	1.4290	0.5660	0.7796	0.4528	0.8261	0.4528	0.7649	0.4528	0.4528	0.4528	0.4528	0.4528	0.4528
caprylate (8:0)	0.6531	4.3041	0.9865	1.0000	2.0517	0.9777	0.8385	1.4451	0.9895	1.5493	1.0585	0.8015	1.0735	1.8595	0.6619	1.5357	1.6448	2.0090	1.1860	1.1008	0.9215	1.1535	0.6660	1.2226	0.2968	0.2627	0.2596	0.2882	0.1625	0.1625
catechol sulfate	1.3460	0.6506	1.3560	0.4574	0.9805	0.7928	0.5499	1.6578	1.3603	0.4159	2.3701	1.4260	1.3248	0.8584	1.4822	0.4840	1.4584	0.5083	0.6921	1.5016	1.5458	0.3488	2.0790	1.4282	0.9280	0.4248	0.1353	1.0195	0.2275	1.3709
dehydroisoandrosterone sulfate (DHEA-S)	1.6505	0.9384	2.1455	1.2705	1.0777	0.6604	3.9482	0.7483	0.7659	0.2217	0.9539	0.2217	1.2245	0.9529	2.0585	1.4576	1.0461	0.2915	4.1686	0.7568	0.7982	0.2217	0.8275	0.3445	0.5535	1.4409	2.2176	1.2837	0.4839	2.1876
deoxycholate	0.5457	1.3892	3.8055	0.7283	1.0000	1.2477	0.5806	0.5457	1.2440	0.7479	1.4303	0.8328	0.5457	1.0244	3.8260	1.3919	0.5457	0.8539	0.5457	0.6750	0.9820	0.6819	0.6603	0.6832	0.8221	1.2526	0.5457	1.6040	1.3645	1.1409
dihomo-linoleate (20:2n6)	0.4503	7.5763	1.0133	0.9867	0.4076	0.6113	3.0369	0.2402	0.5656	0.6657	3.9480	1.0915	0.8263	1.1398	1.3699	1.0439	0.9370	0.9096	1.8459	1.1041	0.5923	1.0755	1.5234	1.2200	4.3139	2.4231	0.4781	0.7626	0.9597	0.5049
dihomo-linolenate (20:3n3 or n6)	0.9267	1.8013	2.5410	1.1048	0.8422	1.0543	1.7036	1.1526	1.3671	1.0482	1.4366	2.5358	0.6928	0.7142	0.8367	1.6229	0.8823	1.0848	0.9854	0.6819	0.8988	0.7285	1.0146	0.9489	3.0398	1.1977	0.4217	0.7411	0.8942	0.3657
docosadienoate (22:2n6)	0.4478	7.0273	0.7128	0.8628	0.0933	0.9068	2.8953	0.2096	0.5610	0.5531	4.2648	1.0779	1.4804	0.8388	1.6510	1.1761	0.8332	1.3470	3.6774	1.1352	0.4714	1.0507	1.3738	1.3554	5.3987	1.7102	0.6922	0.9397	0.9493	0.4503
docosahexaenoate (DHA; 22:6n3)	1.0128	1.0774	1.6337	0.8014	0.6493	1.4159	1.0517	1.3166	1.2585	1.6482	1.3286	2.1164	1.1822	0.7027	0.8160	1.2835	0.6322	1.1434	0.9419	0.6883	0.8275	1.1675	0.9872	0.9361	1.4217	0.8302	0.2268	0.8716	0.7140	0.1229
docosapentaenoate (n3 DPA; 22:5n3)	0.8750	1.2929	1.6196	1.1278	1.0902	1.0730	1.0568	1.1146	1.2251	1.3129	0.9793	2.2573	0.9065	0.8104	0.9759	1.4767	0.8556	1.0397	1.0845	0.7811	0.7741	0.9794	0.8740	0.8896	1.0299	0.9827	0.4519	1.0173	0.7835	0.2672
docosapentaenoate (n6 DPA; 22:5n6)	0.4542	1.0015	2.3465	0.3894	1.2066	0.9640	0.3654	0.9154	1.3924	1.0686	1.1214	0.6283	0.3654	0.3654	1.6969	0.9511	1.5389	0.7914	1.0530	0.6016	0.6438	0.5414	0.3654	0.3654	4.8514	0.9985	0.3654	1.4935	1.3246	0.3654
docosatrienoate (22:3n3)	0.1715	15.3104	1.5977	0.6635	0.5276	0.5826	2.2428	0.4915	0.1715	0.3214	3.9474	0.1715	0.8448	1.3741	2.6431	1.0634	1.0000	0.3409	1.1139	1.0966	0.5436	0.5521	1.2657	0.8074	7.5818	2.6503	0.1715	0.8696	1.4025	0.1849
eicosapentaenoate (EPA; 20:5n3)	0.9155	1.3487	1.0088	1.1548	0.9483	1.0863	0.9645	1.2635	1.0399	1.1103	0.9912	1.3481	1.3393	0.9710	1.0533	1.3251	0.8415	1.1081	1.2912	0.7734	0.8961	0.9566	1.0753	0.8732	0.9032	0.8368	0.9306	1.1213	0.6287	0.6280
eicosenoate (20:1n9 or 11)	0.5525	6.8458	0.7939	0.8209	0.3667	0.7790	2.7643	0.3759	1.0105	0.7914	2.9729	1.7200	0.9252	1.1316	1.2459	0.7550	0.7134	1.0623	2.8908	1.0021	0.7717	1.3796	1.2032	1.3940	4.3803	1.7506	0.5209	0.7232	0.9979	0.5203
flavin adenine dinucleotide (FAD)	1.0708	1.0098	1.0894	1.2329	0.8928	1.2824	1.0041	1.0342	0.8883	0.9978	1.7170	1.2589	1.3930	0.9448	1.5506	0.8169	0.8183	1.7887	0.8801	0.9643	1.0022	0.7754	1.2156	0.9435	1.4382	0.8140	0.3657	0.8142	0.7344	0.4451
glycocholate	0.3868	1.0006	0.4826	2.0310	0.4880	1.2515	0.4821	0.4696	1.9178	0.7531	1.4408	1.4838	0.3868	1.0000	0.7411	2.4226	0.3868	1.1137	0.7483	0.4325	1.6824	0.4965	0.9999	1.6376	1.3134	0.3868	0.3868	1.9323	0.6761	0.3868
guanosine	1.1232	0.6880	1.1387	0.6889	0.8909	1.1887	0.8072	0.8950	0.9247	1.3108	1.1339	1.8790	0.9283	0.8861	1.0061	0.8384	1.1534	1.0880	0.8553	0.8600	0.9008	0.9939	1.0527	1.1585	1.3036	1.4194	0.7294	1.2830	1.0339	0.7596
heptanoate (7:0)	0.4985	3.5181	0.7884	1.0667	1.4490	0.7226	1.0000	1.0300	0.7586	1.2735	0.5325	0.7134	0.7588	1.2676	0.4985	1.2759	1.3407	1.5656	1.1376	1.0449	0.6010	0.8873	0.5342	0.7552	0.4985	0.4985	0.4985	0.4985	0.4985	0.4985
hippurate	1.2725	0.5717	1.9609	1.5632	0.5810	2.4858	0.5126	1.1283	0.4985	0.3966	1.1930	0.3291	1.2351	0.6663	2.2650	1.8118	0.9837	1.5872	0.6735	1.0163	0.5466	0.3786	1.0505	0.2973	0.7052	0.2166	0.3594	3.1563	1.2753	1.2733
histidine	0.9717	0.7401	0.9954	0.6198	0.9046	1.3409	1.3999	1.1197	1.0592	0.6243	1.5954	1.5412	1.0046	0.4788	1.0210	0.6871	0.7780	1.3300	1.2626	0.7346	1.1363	0.5911	0.9941	1.0260	1.1766	1.2142	0.8572	0.5177	1.2802	0.7831
hydroxypioglitazone*	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000
hypoxanthine	1.0725	0.6285	1.1428	0.6924	0.8280	1.1281	1.1004	1.2124	0.9192	1.1622	1.0358	1.7366	1.0231	0.7161	0.8724	1.0754	0.7802	0.9556	1.3317	0.7885	0.8743	0.7451	1.0077	1.3771	1.7271	0.8600	1.0691	0.9923	0.7662	0.9288
ibuprofen	0.7674	0.7674	0.7674	0.7674	0.7674	1.2326	0.7674	0.7674	0.7674	0.7674	0.7674	0.7674	0.7674	0.7674	0.7674	0.7674	0.7674	0.7674	0.7674	0.7674	0.7674	0.7674	0.7674	0.7674	0.7674	0.7674	0.7674	0.7674	0.7674	0.7674
inosine	1.2932	0.7684	1.4275	0.7318	0.9633	1.2805	1.0639	1.0085	1.0403	1.1964	1.1217	1.6478	1.1252	0.5857	0.9732	0.8503	0.8141	0.9202	1.1417	0.7266	0.9131	0.8063	0.9439	0.8804	1.6060	1.2202	0.9915	1.3811	1.0377	0.9367
Isobar: fructose 1_6-diphosphate_ glucose 1_6-diphosphate_ myo-inositol 1_4 or 1_3-diphosphate	1.0143	1.0922	1.0042	0.7607	0.8388	1.0411	1.0609	1.1732	0.7248	0.8009	1.0852	0.9958	1.4630	0.9168	1.0653	0.5928	0.5318	1.9863	1.3496	0.7749	1.5490	0.7946	0.8277	1.2996	2.6836	0.6434	0.5434	0.9022	1.0354	0.6925
laurate (12:0)	0.6870	2.5094	0.8997	0.9573	0.9909	1.2111	1.4262	0.9048	0.8467	1.0335	1.3039	1.0747	1.1409	1.2435	0.9912	1.2138	1.1834	1.2736	1.3956	1.0088	0.7255	1.0630	0.8542	1.2096	0.6583	0.6222	0.6193	0.5528	0.0991	0.4121
linoelaidate (tr 18:2n6)	0.2350	4.7020	0.3744	0.7280	0.2350	0.6491	3.8124	0.2350	0.2350	0.5606	4.2621	1.1091	1.2271	0.7777	0.8098	0.9909	1.0120	1.0000	2.7710	1.3205	0.5474	1.3392	1.5229	1.3638	3.1594	2.0335	0.7159	0.6241	0.6123	0.3622
linoleate (18:2n6)	0.4874	1.5544	0.8135	0.8795	0.7651	1.2109	3.0042	0.9632	1.3912	0.9965	1.3033	3.1802	0.7250	0.7928	0.7823	1.0023	1.1681	1.5273	2.5342	0.9102	0.7256	1.3652	0.9977	2.0839	1.9162	1.8731	1.1078	0.8608	0.7486	0.6039
linolenate [alpha or gamma; (18:3n3 or 6)]	0.3124	1.8762	0.3592	0.7856	0.4787	1.2302	3.0387	0.7673	1.2411	0.8118	1.5206	4.6571	0.5440	0.7876	0.5242	0.9278	0.8284	1.4161	2.5119	0.9908	0.5952	1.3329	1.0092	2.1927	1.2958	1.5311	1.3141	0.6304	1.2582	0.4442
margarate (17:0)	0.4731	3.7507	0.6267	0.7356	0.4664	1.1697	2.3009	0.3197	0.4962	0.7470	3.1288	0.7247	1.0520	0.9992	1.0008	0.8514	0.9720	1.4280	2.7567	1.2576	0.8886	1.2582	1.2944	1.0485	2.4754	1.1860	0.5824	0.8291	1.0344	0.7963
mead acid (20:3n9)	0.5246	5.5486	0.6852	0.7299	0.5487	0.9911	1.4907	0.3221	0.5682	0.5825	3.7606	0.4946	0.9578	1.0089	1.0175	1.1137	1.2511	1.2579	0.8584	1.1904	0.6594	1.0916	1.3275	1.3430	3.4903	1.0722	0.4386	0.4498	1.3683	0.5076
myristate (14:0)	0.4708	3.5975	0.5879	0.8108	0.5629	1.0190	2.8509	0.5214	0.5920	0.7132	2.4897	0.8794	1.5170	0.8991	1.0172	1.0318	0.9828	1.1318	2.7758	1.2679	0.7709	1.4082	1.0386	1.3695	1.3872	1.1087	0.8536	0.7900	0.2872	0.7768
myristoleate (14:1n5)	0.4273	5.4994	0.4590	0.8518	0.4545	0.9969	3.7135	0.3768	0.5393	0.7387	3.9483	0.8501	1.1452	1.1076	0.7982	1.4223	1.0088	1.2360	2.2960	1.3076	0.7000	1.8963	1.5153	1.5779	1.0031	1.2911	0.6905	0.3665	0.1799	0.3528
N-(2-furoyl)glycine	0.6591	0.6591	0.6591	0.6591	0.6591	0.6591	0.6591	1.1571	0.6788	0.6591	3.2025	0.6591	0.6591	0.6591	0.6591	0.6591	0.8716	0.6591	0.6591	0.9672	0.6591	0.6591	2.5117	0.6591	0.6591	0.6591	0.6591	1.0000	0.6591	1.0880
N-acetylalanine	0.6825	1.1906	1.0214	0.6005	1.0162	0.8754	1.0513	1.0292	0.6718	0.7922	0.9642	1.0000	2.3182	0.6259	1.6492	0.9944	0.9813	1.3882	1.7727	0.7158	0.6005	0.8239	1.0419	1.3914	1.6106	0.6005	0.7274	1.0473	0.6005	0.9602
N-acetylmethionine	1.1097	1.2825	1.2022	0.6875	0.8021	0.8901	1.4615	1.2358	0.7876	0.9749	0.9686	1.3059	1.9589	0.9464	1.2872	0.9558	0.9210	1.2751	2.4662	0.7099	0.7864	0.8339	1.0654	1.0251	2.0428	0.9134	0.7504	1.4660	1.0287	0.7406
N-acetylthreonine	0.9833	0.8333	1.1944	0.8319	1.2562	0.6691	1.0167	1.1132	0.5590	0.9369	0.8872	1.1952	1.5895	0.8245	1.2222	0.8772	1.1129	1.5439	1.8094	0.8797	0.9005	0.6408	1.1674	1.5342	1.5011	0.6803	1.0584	1.3137	0.9536	0.8748
nicotinamide adenine dinucleotide reduced (NADH)	0.6941	0.5299	0.7292	0.7993	1.0790	0.9481	0.7777	0.9716	0.6803	0.6205	1.1190	1.3256	1.3804	0.5728	1.3321	0.4163	0.8046	1.9229	1.3427	1.0337	0.7253	0.9650	1.1765	1.0284	2.2025	1.3454	0.8722	1.4595	1.1032	1.0477
nonadecanoate (19:0)	0.7442	1.7928	0.6860	0.8459	0.4493	1.4158	1.6402	0.6272	0.3976	0.7699	3.0875	1.1047	1.2308	1.1004	1.1817	0.8069	0.8256	1.7785	2.5958	1.3370	0.8567	1.1056	1.3765	0.9390	2.8849	0.9379	0.6653	0.8958	1.0610	0.7290
oleate (18:1n9)	0.5034	2.6033	0.7068	1.0035	0.5971	0.8737	2.6609	0.5828	1.1740	0.8820	1.7958	2.0358	0.7477	0.8122	0.8150	0.9965	1.0121	1.0958	2.3234	1.1003	0.7382	1.3420	1.1028	1.6214	2.1890	1.5354	0.7328	0.6796	0.8723	0.6621
oleic ethanolamide	0.9114	0.8824	1.2138	1.1348	0.7958	0.6896	0.9288	1.0424	0.4838	0.6420	1.4679	1.2866	2.2253	1.0697	1.0239	1.3788	0.9761	1.4625	2.2128	0.6568	0.6148	0.5776	1.2624	0.7151	1.4117	1.2190	0.6378	1.1952	0.5348	0.5935
p-acetamidophenylglucuronide	0.9653	0.9653	0.9653	0.9653	0.9653	0.9653	0.9653	0.9653	0.9653	0.9653	0.9653	0.9653	0.9653	0.9653	0.9653	0.9653	0.9653	0.9653	0.9653	0.9653	0.9653	0.9653	0.9653	1.0347	0.9653	0.9653	0.9653	0.9653	0.9653	0.9653
palmitate (16:0)	0.6789	1.9511	0.7039	0.9144	0.7351	1.0022	1.8224	0.6212	0.9690	0.8600	1.8068	1.1072	1.0430	0.9285	0.9465	1.1061	1.0406	1.0681	1.6277	1.0498	0.9260	1.1267	0.9978	1.1139	1.3959	1.2075	0.8539	0.8910	0.6775	0.7603
palmitoleate (16:1n7)	0.3053	4.9152	0.4059	0.8482	0.3200	1.0732	3.7907	0.3322	0.4367	0.5149	3.8928	0.9979	1.5756	0.8963	1.0021	1.2822	0.8076	1.2791	3.0585	1.2452	0.7973	1.8723	1.3592	1.7052	2.3507	1.4266	0.8140	0.5790	0.3020	0.5881
palmitoyl ethanolamide	0.8776	1.1105	1.2748	3.8062	1.0302	0.9018	0.9698	0.7259	0.7050	0.6225	4.0169	0.8807	1.2384	0.8001	1.3079	1.7606	0.9556	1.0783	1.5085	0.7586	0.7733	0.8005	1.6937	0.7492	1.5599	1.8801	0.7929	1.1329	1.1283	0.7603
p-cresol sulfate	0.2991	1.9931	1.8053	1.3598	1.7901	3.5034	0.4821	0.1581	0.7651	0.8198	0.7870	1.1802	0.2453	2.1007	1.7580	1.3947	2.1993	2.0075	0.5148	0.1343	0.7043	0.7816	0.6396	1.2381	1.6522	1.5854	0.6359	0.5931	1.2664	0.3830
pelargonate (9:0)	0.7022	3.7284	1.0091	1.0013	1.6053	1.2821	0.9987	1.1588	0.9701	1.2595	0.9571	0.8438	1.0430	1.6557	0.8036	1.4540	1.4601	1.7681	1.3035	0.9909	0.6854	1.0179	0.6355	1.0435	0.2911	0.3550	0.2542	0.3599	0.0974	0.2002
phenol sulfate	0.9963	4.5108	0.4705	0.7672	1.2107	3.6100	0.6716	0.5759	0.3238	5.6786	1.5254	2.4670	1.0037	5.6336	0.3849	0.7843	1.6938	2.2466	0.7247	0.6192	0.3964	5.2516	1.2426	2.3871	1.0952	0.4222	0.7737	1.0534	0.3057	0.4619
phenylacetylglutamine	0.5717	2.0725	0.9769	0.9746	1.1150	2.9881	0.6022	0.6905	0.4633	1.0131	0.5720	1.7455	0.5239	2.7018	1.0892	1.1205	1.7567	2.1105	0.7759	0.5232	0.5989	0.9869	0.5153	1.6457	1.7201	1.6735	1.3045	0.9015	1.3604	0.5450
phenyllactate (PLA)	0.6787	1.0000	0.6787	0.6787	0.6787	0.6787	1.0208	0.6787	0.6787	0.6787	1.6022	0.6787	0.6787	0.6787	0.6787	0.6787	0.6787	0.6787	0.6787	0.8583	0.6787	0.6787	1.0749	0.6787	0.9915	0.6787	0.6787	0.6787	0.6787	0.6787
phosphoethanolamine	1.0710	0.9229	1.0784	0.9847	1.0172	1.0601	1.1683	1.0974	0.9759	1.0487	0.9330	1.2437	1.1078	0.9008	1.1342	0.8582	0.9290	1.2421	1.0490	1.0003	0.9997	0.9576	1.0999	0.9533	1.1461	0.9005	0.7187	0.9565	0.9818	0.6679
pregnen-diol disulfate*	1.0167	1.3433	0.7519	0.7519	0.7519	0.7519	0.8751	0.9881	0.7519	0.7519	0.7519	0.7519	0.8972	1.0801	0.7519	0.8209	0.7519	0.7519	1.1152	0.7647	0.7519	0.7519	0.7519	0.7519	7.5393	0.7519	1.0253	1.0119	0.7519	0.9727
pseudouridine	1.0095	0.8658	0.8957	0.9655	0.6824	1.2928	1.0996	0.7743	0.7436	0.9900	0.9905	0.7638	1.3169	1.1613	1.1422	1.1834	1.1118	1.2542	1.2164	0.7480	0.7600	0.9265	1.1077	1.1355	1.9072	0.9653	1.2311	1.1115	0.6536	0.8443
pyridoxate	1.8943	0.1461	0.1461	0.6964	1.0000	1.7482	0.1461	0.4882	0.1461	0.5575	0.1461	4.2552	1.6049	0.3764	0.1461	0.4779	1.2881	1.5427	0.6404	0.1461	0.1461	0.1461	0.1461	3.4175	0.1461	0.1461	0.1461	0.1461	0.1461	0.1461
pyroglutamylvaline	1.0478	0.5950	1.0740	0.4620	0.7023	1.5079	1.3274	1.2140	1.0117	0.3496	1.3369	1.7934	1.1696	0.3561	0.9883	0.4316	0.6236	1.5648	1.0378	0.7421	1.0996	0.4460	0.8771	1.1661	0.9727	1.2032	0.6188	0.3754	1.6878	0.5266
ricinoleic acid	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000
S-adenosylhomocysteine (SAH)	1.1671	0.9129	1.1455	0.7805	0.7415	1.0381	0.9597	1.0105	0.6894	1.0067	0.9933	1.1802	1.2427	1.1437	1.3073	0.8623	0.6483	1.1622	1.2375	0.7264	0.8297	0.8450	1.0381	0.9474	2.0972	1.0974	0.7427	1.3682	0.7810	0.8287
taurochenodeoxycholate	1.9485	1.2196	0.4634	1.0349	0.4634	2.4302	0.4634	0.8927	0.8425	0.4634	0.5660	0.7099	1.4151	0.7913	0.4634	1.4228	0.4634	1.5510	0.4634	0.9651	1.2138	0.6884	0.7263	0.7586	1.1845	0.4634	0.4634	1.5438	0.4634	0.4634
taurodeoxycholate	0.3784	1.0901	0.3784	1.3476	1.1479	1.4716	0.3784	0.3784	0.9382	0.3784	0.6501	0.5388	0.3784	1.0000	0.3784	1.7287	0.3784	1.4225	0.3784	0.3784	0.9901	0.3784	0.3784	0.3784	0.5139	0.3784	0.3784	1.2534	0.9576	0.3784
undecanoate (11:0)	1.3775	2.1470	0.9665	0.9744	0.9895	1.0633	0.9713	0.7624	0.8166	1.7761	1.7007	1.0518	1.0329	2.0065	1.0053	1.5861	0.9907	1.2775	2.0943	1.0652	0.9947	1.1148	0.8125	1.9432	0.6475	0.5328	0.5200	0.6162	0.1929	0.4561
urate	1.0363	0.8831	1.5102	1.0754	0.6890	1.0408	0.9155	0.5407	0.6345	0.8631	0.9670	0.8161	1.1517	1.0944	1.6502	1.1897	1.2142	0.7646	1.0670	0.5970	0.6123	0.9100	1.0330	0.7120	1.8601	1.0459	1.0836	1.2493	0.9371	0.7090
uridine	1.0040	0.8335	1.1785	0.8059	0.8471	1.0144	0.8303	0.8374	0.8869	1.0223	1.0915	1.3718	0.9667	0.9539	1.0514	0.9439	0.9408	1.0298	0.9989	0.8464	0.8390	0.9694	1.0752	1.0011	1.3680	1.1914	1.0175	1.1380	0.9733	1.0437
uridine monophosphate (5^ or 3^)	0.8642	1.4360	1.1807	1.2500	1.0226	0.7578	1.4954	1.8260	0.7625	0.8517	1.1337	0.8148	1.2866	0.8329	1.3633	0.9774	0.7215	1.3912	1.2959	0.8883	0.8773	0.7505	1.1556	0.9336	1.7811	0.6806	0.6456	1.0577	1.2884	0.4551
VGAHAGEYGAEALER*	0.4721	2.6368	2.7137	0.4721	2.0326	0.9749	0.8754	2.6034	0.4721	0.9531	0.4721	0.4721	0.4721	0.4721	0.6054	1.0909	0.4721	0.4721	1.0000	0.4721	0.4721	0.4721	0.9530	0.9901	5.8152	1.0143	0.4721	0.6028	10.3941	0.4721
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
10-heptadecenoate (17:1n7)		5558		5312435			33971	CWRU_ID
10-nonadecenoate (19:1n9)		5775		5312513			33972	CWRU_ID
15-methylpalmitate (isobar with 2-methylpalmitate)		5698					38768	CWRU_ID
17-methylstearate		5987		3083779			38296	CWRU_ID
1-arachidonoylglycerophosphoethanolamine*		5731					35186	CWRU_ID
1-arachidonoylglycerophosphoinositol*		5479					34214	CWRU_ID
1-linoleoylglycerophosphoethanolamine*		5725					32635	CWRU_ID
1-oleoylglycerophosphoethanolamine		5928		9547071			35628	CWRU_ID
1-palmitoylglycerophosphoethanolamine		5940		9547069			35631	CWRU_ID
1-palmitoylglycerophosphoinositol*		5573					35305	CWRU_ID
1-palmitoylplasmenylethanolamine*		6153					39270	CWRU_ID
1-stearoylglycerophosphoethanolamine		6200		9547068			34416	CWRU_ID
1-stearoylglycerophosphoinositol		5800					19324	CWRU_ID
2,3-diphosphoglycerate		580		186004		C01159	15664	CWRU_ID
2-arachidonoylglycerophosphoethanolamine*		5674					32815	CWRU_ID
2-ethylhexanoate (isobar with 2-propylpentanoate)		3909					35490	CWRU_ID
2-hydroxyacetaminophen sulfate*		1703					33173	CWRU_ID
2-hydroxyhippurate (salicylurate)		2252		10253		C07588	18281	CWRU_ID
2-hydroxypalmitate		5508		92836			35675	CWRU_ID
2-hydroxystearate		5705		439887		C03045	17945	CWRU_ID
2-linoleoylglycerophosphoethanolamine*		5650					36593	CWRU_ID
2-methoxyacetaminophen sulfate*		1977					33178	CWRU_ID
2-oleoylglycerophosphoethanolamine*		5848					35687	CWRU_ID
2-palmitoylglycerophosphoethanolamine*		5790					35688	CWRU_ID
3-(4-hydroxyphenyl)lactate		1395		9378		C03672	32197	CWRU_ID
3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF)		2815		123979			31787	CWRU_ID
3-indoxyl sulfate		2258		5177095			27672	CWRU_ID
3-methyl-2-oxobutyrate		1489		49		C00141	21047	CWRU_ID
3-methyl-2-oxovalerate		2106		439286		C00671	15676	CWRU_ID
4-acetaminophen sulfate		1779		83939		C06804	37475	CWRU_ID
4-androsten-3beta,17beta-diol disulfate 1*		3735					37202	CWRU_ID
4-methyl-2-oxopentanoate		2200		70		C00233	22116	CWRU_ID
5alpha-pregnan-3beta,20alpha-diol disulfate		3962					37198	CWRU_ID
5-oxoproline		744		7405		C01879	1494	CWRU_ID
6-phosphogluconate		588		91493		C00345	15442	CWRU_ID
7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca)		5268		53481411		C17337	36776	CWRU_ID
adenosine 2'-monophosphate (2'-AMP)		1497		94136		C00946	36815	CWRU_ID
adenosine 3',5'-cyclic monophosphate (cAMP)		1979		6076		C00575	2831	CWRU_ID
adenosine 5'diphosphoribose		964		192		C00301	558	CWRU_ID
adrenate (22:4n6)		5684		5282844		C16527	32980	CWRU_ID
androsterone sulfate		5011		5879		C00523	31591	CWRU_ID
arachidonate (20:4n6)		5525		444899		C00219	1110	CWRU_ID
bisphenol A monosulfate		4214					37172	CWRU_ID
caprate (10:0)		5092		2969		C01571	1642	CWRU_ID
caproate (6:0)		2766		8892		C01585	32489	CWRU_ID
caprylate (8:0)		4367		379		C06423	32492	CWRU_ID
catechol sulfate		1928		289		C00090	35320	CWRU_ID
dehydroisoandrosterone sulfate (DHEA-S)		4771		12594		C04555	32425	CWRU_ID
deoxycholate		5268		222528		C04483	1114	CWRU_ID
dihomo-linoleate (20:2n6)		5722		6439848		C16525	17805	CWRU_ID
dihomo-linolenate (20:3n3 or n6)		5600		5280581		C03242	35718	CWRU_ID
docosadienoate (22:2n6)		6017		5312554		C16533	32415	CWRU_ID
docosahexaenoate (DHA; 22:6n3)		5518		445580		C06429	19323	CWRU_ID
docosapentaenoate (n3 DPA; 22:5n3)		5574		5497182		C16513	32504	CWRU_ID
docosapentaenoate (n6 DPA; 22:5n6)		5625		445580		C06429	37478	CWRU_ID
docosatrienoate (22:3n3)		5825		5312556		C16534	32417	CWRU_ID
eicosapentaenoate (EPA; 20:5n3)		5442		446284		C06428	18467	CWRU_ID
eicosenoate (20:1n9 or 11)		5955					33587	CWRU_ID
flavin adenine dinucleotide (FAD)		2413		643975		C00016	2134	CWRU_ID
glycocholate		5104		10140		C01921	18476	CWRU_ID
guanosine		1675		6802		C00387	1573	CWRU_ID
heptanoate (7:0)		3695		8094		C17714	1644	CWRU_ID
hippurate		2136		464		C01586	15753	CWRU_ID
histidine		757		6274		C00135	59	CWRU_ID
hydroxypioglitazone*		4093					33200	CWRU_ID
hypoxanthine		1313		790		C00262	3127	CWRU_ID
ibuprofen		4951		3672		C01588	17799	CWRU_ID
inosine		1630					1123	CWRU_ID
Isobar: fructose 1,6-diphosphate, glucose 1,6-diphosphate, myo-inositol 1,4 or 1,3-diphosphate		572					36984	CWRU_ID
laurate (12:0)		5288		3893		C02679	1645	CWRU_ID
linoelaidate (tr 18:2n6)		5573		5280450		C01595	32420	CWRU_ID
linoleate (18:2n6)		5533		5280450		C01595	1105	CWRU_ID
linolenate [alpha or gamma; (18:3n3 or 6)]		5450		5280934		C06427	34035	CWRU_ID
margarate (17:0)		5733		10465			1121	CWRU_ID
mead acid (20:3n9)		5642		5312531			35174	CWRU_ID
myristate (14:0)		5439		11005		C06424	1365	CWRU_ID
myristoleate (14:1n5)		5338		5281119		C08322	32418	CWRU_ID
N-(2-furoyl)glycine		1513		21863			31536	CWRU_ID
N-acetylalanine		882		88064		C02847	1585	CWRU_ID
N-acetylmethionine		1805		448580		C02712	1589	CWRU_ID
N-acetylthreonine		846		439406		C01118	33939	CWRU_ID
nicotinamide adenine dinucleotide reduced (NADH)		1554		439153		C00004	31475	CWRU_ID
nonadecanoate (19:0)		6073		12591		C16535	1356	CWRU_ID
oleate (18:1n9)		5660		445639		C00712	1359	CWRU_ID
oleic ethanolamide		6553		5283454			38102	CWRU_ID
p-acetamidophenylglucuronide		1377		4022661			33423	CWRU_ID
palmitate (16:0)		5619		985		C00249	1336	CWRU_ID
palmitoleate (16:1n7)		5477		445638		C08362	33447	CWRU_ID
palmitoyl ethanolamide		6416		52922083			38165	CWRU_ID
p-cresol sulfate		2896		4615423		C01468	36103	CWRU_ID
pelargonate (9:0)		4847		8158		C01601	12035	CWRU_ID
phenol sulfate		2199		74426		C02180	32553	CWRU_ID
phenylacetylglutamine		2314		306137		C05597	35126	CWRU_ID
phenyllactate (PLA)		2237		3848		C05607	22130	CWRU_ID
phosphoethanolamine		644		1015		C00346	1600	CWRU_ID
pregnen-diol disulfate*		3886		219833		C05484	32562	CWRU_ID
pseudouridine		1104		15047		C02067	33442	CWRU_ID
pyridoxate		2210		6723		C00847	31555	CWRU_ID
pyroglutamylvaline		1755		152416			32394	CWRU_ID
ricinoleic acid		5272		5282942		C08365	37464	CWRU_ID
S-adenosylhomocysteine (SAH)		1821		439155		C00021	15948	CWRU_ID
taurochenodeoxycholate		5218		387316		C05465	18494	CWRU_ID
taurodeoxycholate		5243		2733768		C05463	12261	CWRU_ID
undecanoate (11:0)		5207		8180			12067	CWRU_ID
urate		769		1175		C00366	1604	CWRU_ID
uridine		1467		6029		C00299	606	CWRU_ID
uridine monophosphate (5' or 3')		635					39892	CWRU_ID
VGAHAGEYGAEALER*		2687					41219	CWRU_ID
METABOLITES_END
#END