#METABOLOMICS WORKBENCH jravilap_20250728_115741 DATATRACK_ID:6222 STUDY_ID:ST004093 ANALYSIS_ID:AN006786 PROJECT_ID:PR002571
VERSION             	1
CREATED_ON             	August 5, 2025, 2:01 pm
#PROJECT
PR:PROJECT_TITLE                 	Metabolite profiling of Ankrd55-/- TH17 Cells
PR:PROJECT_SUMMARY               	Genome-wide association studies (GWAS) have linked the locus encoding Ankyrin
PR:PROJECT_SUMMARY               	Repeat Domain 55 (ANKRD55) with numerous autoimmune diseases; however, its
PR:PROJECT_SUMMARY               	biological function and role in inflammation are unclear. Here, we demonstrate
PR:PROJECT_SUMMARY               	that Ankrd55-deficient mice are protected from T cell-mediated colitis but are
PR:PROJECT_SUMMARY               	more susceptible to Citrobacter rodentium infection. Mechanistically, Ankrd55
PR:PROJECT_SUMMARY               	deletion impairs CD4+ T cell proliferation and reduces effector cytokine
PR:PROJECT_SUMMARY               	production in T helper 17 (TH17) cells in a cell-intrinsic manner. ANKRD55 is
PR:PROJECT_SUMMARY               	associated with mitochondria, and its loss is associated with impaired
PR:PROJECT_SUMMARY               	mitochondrial respiration and activation of the LKB1 pathway. Consistently,
PR:PROJECT_SUMMARY               	IL-17 production can be rescued by the deletion of LKB1 in Ankrd55-deficient T
PR:PROJECT_SUMMARY               	cells. Altogether, our study implicates the protein ANKRD55 as a functional
PR:PROJECT_SUMMARY               	modulator of T cell metabolism that directly impacts TH17 responses,
PR:PROJECT_SUMMARY               	highlighting it as a potential target across multiple autoimmune diseases.
PR:INSTITUTE                     	Broad Institute of MIT and Harvard
PR:LAST_NAME                     	Xavier
PR:FIRST_NAME                    	Ramnik
PR:ADDRESS                       	415 Main Street
PR:EMAIL                         	rxavier@broadinstitute.org
PR:PHONE                         	+1 (617) 714-7379
PR:PROJECT_COMMENTS              	Jinjin Xu, Lingjia Kong, Elizabeth A. Creasey, Sneha Rath, Lei Deng, Julian
PR:PROJECT_COMMENTS              	Avila-Pacheco, Chenhao Li, Blayne A. Oliver, Tyler Dao, Angela R. Shih, Mark J.
PR:PROJECT_COMMENTS              	Daly, Alex K. Shalek, Clary B. Clish, Daniel B. Graham, Jacques Deguine
#STUDY
ST:STUDY_TITLE                   	Autoimmune Disease Risk Gene ANKRD55 Promotes T Cell Proliferation and Th17 2
ST:STUDY_TITLE                   	Effector Function Through Metabolic Modulation
ST:STUDY_TYPE                    	TH17 Cell cultures
ST:STUDY_SUMMARY                 	ANKRD55, a gene linked to various autoimmune diseases through Genome-wide
ST:STUDY_SUMMARY                 	association studies (GWAS), plays a critical role in T cell function and
ST:STUDY_SUMMARY                 	inflammation. This study shows that Ankrd55-deficient mice are protected from T
ST:STUDY_SUMMARY                 	cell-mediated colitis but more vulnerable to Citrobacter rodentium infection,
ST:STUDY_SUMMARY                 	due to impaired CD4⁺ T cell proliferation and reduced TH17 cytokine
ST:STUDY_SUMMARY                 	production. To define the alterations in cellular metabolism caused by a
ST:STUDY_SUMMARY                 	Ankrd55-/- mutation in TH17 cells, we applied four metabolic profiling methods
ST:STUDY_SUMMARY                 	to in vitro differentiated TH17 cells. We found nucleotides were elevated in
ST:STUDY_SUMMARY                 	Ankrd55-/- compared to WT TH17 cells, with one-carbon units’ provider-folate
ST:STUDY_SUMMARY                 	(10-formyl-THF) being enriched. This was in accordance with the upregulated
ST:STUDY_SUMMARY                 	expression of enzymes in the SGOC pathway observed in Ankrd55-/- cells.
ST:INSTITUTE                     	Broad Institute of MIT and Harvard
ST:LAST_NAME                     	Xavier
ST:FIRST_NAME                    	Ramnik
ST:ADDRESS                       	415 Main Street
ST:EMAIL                         	rxavier@broadinstitute.org
ST:PHONE                         	+1 (617) 714-7379
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:CELL_STRAIN_DETAILS           	Naïve CD4+ T cells from either wild-type or Ankrd55-deficient C57BL/6 animals
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	PREFA01	Sample source:T-cells | Genotype:NA | Treatment:QC-drift_correction	RAW_FILE_NAME(C8-POS)=B0000c_XAV_JinJin_TH17_CP-PREFA01; RAW_FILE_NAME(HILIC-POS)=B0000k_XAV_Jinjin_TH17_HP-PREFA01; RAW_FILE_NAME(C18-NEG)=B0000g_XAV_Jinjin_TH17_CN-PREFA01; RAW_FILE_NAME(HILIC-NEG)=B0000e_XAV_Jinjin_TH17_HN-PREFA01
SUBJECT_SAMPLE_FACTORS           	-	PREFB01	Sample source:T-cells | Genotype:NA | Treatment:QC-pooled_ref	RAW_FILE_NAME(C8-POS)=B0000d_XAV_JinJin_TH17_CP-PREFB01; RAW_FILE_NAME(HILIC-POS)=B0000l_XAV_Jinjin_TH17_HP-PREFB01; RAW_FILE_NAME(C18-NEG)=B0000h_XAV_Jinjin_TH17_CN-PREFB01; RAW_FILE_NAME(HILIC-NEG)=B0000f_XAV_Jinjin_TH17_HN-PREFB01
SUBJECT_SAMPLE_FACTORS           	-	7	Sample source:T-cells | Genotype:WT | Treatment:25ng/mL IL-6 and 2ng/mL TGF-b1	RAW_FILE_NAME(C8-POS)=B00001_XAV_JinJin_TH17_CP-Th17n_WT-1; RAW_FILE_NAME(HILIC-POS)=B0001_XAV_Jinjin_TH17_HP-7; RAW_FILE_NAME(C18-NEG)=B0001_XAV_Jinjin_TH17_CN-7; RAW_FILE_NAME(HILIC-NEG)=B0001_XAV_Jinjin_TH17_HN-7
SUBJECT_SAMPLE_FACTORS           	-	2	Sample source:T-cells | Genotype:WT | Treatment:No added cytokines	RAW_FILE_NAME(C8-POS)=B00002_XAV_JinJin_TH17_CP-Th0_WT-2; RAW_FILE_NAME(HILIC-POS)=B0002_XAV_Jinjin_TH17_HP-2; RAW_FILE_NAME(C18-NEG)=B0002_XAV_Jinjin_TH17_CN-2; RAW_FILE_NAME(HILIC-NEG)=B0002_XAV_Jinjin_TH17_HN-2
SUBJECT_SAMPLE_FACTORS           	-	3	Sample source:T-cells | Genotype:WT | Treatment:No added cytokines	RAW_FILE_NAME(C8-POS)=B00003_XAV_JinJin_TH17_CP-Th0_WT-3; RAW_FILE_NAME(HILIC-POS)=B0003_XAV_Jinjin_TH17_HP-3; RAW_FILE_NAME(C18-NEG)=B0003_XAV_Jinjin_TH17_CN-3; RAW_FILE_NAME(HILIC-NEG)=B0003_XAV_Jinjin_TH17_HN-3
SUBJECT_SAMPLE_FACTORS           	-	5	Sample source:T-cells | Genotype:ankrd55 ko | Treatment:No added cytokines	RAW_FILE_NAME(C8-POS)=B00004_XAV_JinJin_TH17_CP-Th0_KO-2; RAW_FILE_NAME(HILIC-POS)=B0004_XAV_Jinjin_TH17_HP-5; RAW_FILE_NAME(C18-NEG)=B0004_XAV_Jinjin_TH17_CN-5; RAW_FILE_NAME(HILIC-NEG)=B0004_XAV_Jinjin_TH17_HN-5
SUBJECT_SAMPLE_FACTORS           	-	9	Sample source:T-cells | Genotype:WT | Treatment:25ng/mL IL-6 and 2ng/mL TGF-b1	RAW_FILE_NAME(C8-POS)=B00005_XAV_JinJin_TH17_CP-Th17n_WT-3; RAW_FILE_NAME(HILIC-POS)=B0005_XAV_Jinjin_TH17_HP-9; RAW_FILE_NAME(C18-NEG)=B0005_XAV_Jinjin_TH17_CN-9; RAW_FILE_NAME(HILIC-NEG)=B0005_XAV_Jinjin_TH17_HN-9
SUBJECT_SAMPLE_FACTORS           	-	8	Sample source:T-cells | Genotype:WT | Treatment:25ng/mL IL-6 and 2ng/mL TGF-b1	RAW_FILE_NAME(C8-POS)=B00006_XAV_JinJin_TH17_CP-Th17n_WT-2; RAW_FILE_NAME(HILIC-POS)=B0006_XAV_Jinjin_TH17_HP-8; RAW_FILE_NAME(C18-NEG)=B0006_XAV_Jinjin_TH17_CN-8; RAW_FILE_NAME(HILIC-NEG)=B0006_XAV_Jinjin_TH17_HN-8
SUBJECT_SAMPLE_FACTORS           	-	4	Sample source:T-cells | Genotype:ankrd55 ko | Treatment:No added cytokines	RAW_FILE_NAME(C8-POS)=B00007_XAV_JinJin_TH17_CP-Th0_KO-1; RAW_FILE_NAME(HILIC-POS)=B0007_XAV_Jinjin_TH17_HP-4; RAW_FILE_NAME(C18-NEG)=B0007_XAV_Jinjin_TH17_CN-4; RAW_FILE_NAME(HILIC-NEG)=B0007_XAV_Jinjin_TH17_HN-4
SUBJECT_SAMPLE_FACTORS           	-	6	Sample source:T-cells | Genotype:ankrd55 ko | Treatment:No added cytokines	RAW_FILE_NAME(C8-POS)=B00008_XAV_JinJin_TH17_CP-Th0_KO-3; RAW_FILE_NAME(HILIC-POS)=B0008_XAV_Jinjin_TH17_HP-6; RAW_FILE_NAME(C18-NEG)=B0008_XAV_Jinjin_TH17_CN-6; RAW_FILE_NAME(HILIC-NEG)=B0008_XAV_Jinjin_TH17_HN-6
SUBJECT_SAMPLE_FACTORS           	-	12	Sample source:T-cells | Genotype:ankrd55 ko | Treatment:25ng/mL IL-6 and 2ng/mL TGF-b1	RAW_FILE_NAME(C8-POS)=B00009_XAV_JinJin_TH17_CP-Th17n_KO-3; RAW_FILE_NAME(HILIC-POS)=B0009_XAV_Jinjin_TH17_HP-12; RAW_FILE_NAME(C18-NEG)=B0009_XAV_Jinjin_TH17_CN-12; RAW_FILE_NAME(HILIC-NEG)=B0009_XAV_Jinjin_TH17_HN-12
SUBJECT_SAMPLE_FACTORS           	-	1	Sample source:T-cells | Genotype:WT | Treatment:No added cytokines	RAW_FILE_NAME(C8-POS)=B00010_XAV_JinJin_TH17_CP-Th0_WT-1; RAW_FILE_NAME(HILIC-POS)=B0010_XAV_Jinjin_TH17_HP-1; RAW_FILE_NAME(C18-NEG)=B0010_XAV_Jinjin_TH17_CN-1; RAW_FILE_NAME(HILIC-NEG)=B0010_XAV_Jinjin_TH17_HN-1
SUBJECT_SAMPLE_FACTORS           	-	10	Sample source:T-cells | Genotype:ankrd55 ko | Treatment:25ng/mL IL-6 and 2ng/mL TGF-b1	RAW_FILE_NAME(C8-POS)=B00011_XAV_JinJin_TH17_CP-Th17n_KO-1; RAW_FILE_NAME(HILIC-POS)=B0011_XAV_Jinjin_TH17_HP-10; RAW_FILE_NAME(C18-NEG)=B0011_XAV_Jinjin_TH17_CN-10; RAW_FILE_NAME(HILIC-NEG)=B0011_XAV_Jinjin_TH17_HN-10
SUBJECT_SAMPLE_FACTORS           	-	11	Sample source:T-cells | Genotype:ankrd55 ko | Treatment:25ng/mL IL-6 and 2ng/mL TGF-b1	RAW_FILE_NAME(C8-POS)=B00012_XAV_JinJin_TH17_CP-Th17n_KO-2; RAW_FILE_NAME(HILIC-POS)=B0012_XAV_Jinjin_TH17_HP-11; RAW_FILE_NAME(C18-NEG)=B0012_XAV_Jinjin_TH17_CN-11; RAW_FILE_NAME(HILIC-NEG)=B0012_XAV_Jinjin_TH17_HN-11
SUBJECT_SAMPLE_FACTORS           	-	PREFA02	Sample source:T-cells | Genotype:NA | Treatment:QC-drift_correction	RAW_FILE_NAME(C8-POS)=B0012a_XAV_JinJin_TH17_CP-PREFA02; RAW_FILE_NAME(HILIC-POS)=B0012a_XAV_Jinjin_TH17_HP-PREFA02; RAW_FILE_NAME(C18-NEG)=B0012a_XAV_Jinjin_TH17_CN-PREFA02; RAW_FILE_NAME(HILIC-NEG)=B0012a_XAV_Jinjin_TH17_HN-PREFA02
SUBJECT_SAMPLE_FACTORS           	-	PREFB02	Sample source:T-cells | Genotype:NA | Treatment:QC-pooled_ref	RAW_FILE_NAME(C8-POS)=B0012b_XAV_JinJin_TH17_CP-PREFB02; RAW_FILE_NAME(HILIC-POS)=B0012b_XAV_Jinjin_TH17_HP-PREFB02; RAW_FILE_NAME(C18-NEG)=B0012b_XAV_Jinjin_TH17_CN-PREFB02; RAW_FILE_NAME(HILIC-NEG)=B0012b_XAV_Jinjin_TH17_HN-PREFB02
#COLLECTION
CO:COLLECTION_SUMMARY            	Three biological replicates were generated for each WT and Ankrd55-/- cell
CO:COLLECTION_SUMMARY            	lines. Naïve CD4+ T cells from either wild-type or Ankrd55-/- C57BL/6 animals
CO:COLLECTION_SUMMARY            	were isolated by using EasySep Mouse Naïve CD4+ T Cell isolation Kit (STEMCELL
CO:COLLECTION_SUMMARY            	technologies, Vancouver Canada) and 1 million/mL of cells was cultured in 2
CO:COLLECTION_SUMMARY            	μg/mL anti-CD3/anti-CD28-coated 96-well plates under different cytokine
CO:COLLECTION_SUMMARY            	conditions for 3 days. Cells were harvested on day 3 and pellets were
CO:COLLECTION_SUMMARY            	snap-frozen and preserved at -80C until extraction. A polar extract was prepared
CO:COLLECTION_SUMMARY            	using 1,800,000 cells extracted in 80% methanol, while a lipid extract was
CO:COLLECTION_SUMMARY            	obtained from 600,000 cells using 100% isopropanol. The cleared extracts were
CO:COLLECTION_SUMMARY            	analyzed with a combination of four previously described liquid chromatography
CO:COLLECTION_SUMMARY            	high-resolution mass spectrometry (LC-MS) methods. The polar methanol extract
CO:COLLECTION_SUMMARY            	was analyzed using the HILIC-pos (10 μL), HILIC-neg (30 μL), and C18-neg (30
CO:COLLECTION_SUMMARY            	μL) methods, which target polar metabolites and those of intermediate polarity.
CO:COLLECTION_SUMMARY            	In contrast, the isopropanol extract was profiled using the C8-pos lipid
CO:COLLECTION_SUMMARY            	profiling method.
CO:SAMPLE_TYPE                   	T-cells
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	Cells were treated with different cytokine conditions for three days: Th0: no
TR:TREATMENT_SUMMARY             	added cytokines. Th17n: 25ng/mL IL-6 and 2ng/mL TGF-b1.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	LC–MS samples were profiled in each LC-MS method as follows: - HILIC-pos:
SP:SAMPLEPREP_SUMMARY            	Extracts (10 μL) were extracted with the addition of nine volumes of
SP:SAMPLEPREP_SUMMARY            	74.9:24.9:0.2 v/v/v acetonitrile/methanol/formic acid containing stable
SP:SAMPLEPREP_SUMMARY            	isotope-labeled internal standards (valine-d8, Isotec; and phenylalanine-d8,
SP:SAMPLEPREP_SUMMARY            	Cambridge Isotope Laboratories). The samples were centrifuged (10 min, 9,000g,
SP:SAMPLEPREP_SUMMARY            	4°C), and the supernatants (10 μL) injected directly onto column. - C8-pos:
SP:SAMPLEPREP_SUMMARY            	Extracts (10 μL) using 190 μL isopropanol containing
SP:SAMPLEPREP_SUMMARY            	1-dodecanoyl-2-tridecanoyl-sn-glycero-3-phosphocholine as an internal standard
SP:SAMPLEPREP_SUMMARY            	(Avanti Polar Lipids; Alabaster, AL). After centrifugation (10 min, 9,000g,
SP:SAMPLEPREP_SUMMARY            	ambient temperature), supernatants (2 μL) were injected directly onto column. -
SP:SAMPLEPREP_SUMMARY            	C18-neg: Extracts (30 μL) were extracted using 90 μl methanol containing
SP:SAMPLEPREP_SUMMARY            	15R-15-methyl Prostaglandin A2,15R-15-methyl Prostaglandin F2α, 15S-15-methyl
SP:SAMPLEPREP_SUMMARY            	Prostaglandin D2, 15S-15-methyl Prostaglandin E1, and 15S-15-methyl
SP:SAMPLEPREP_SUMMARY            	Prostaglandin E2 as internal standards (Cayman Chemical Co.) and centrifuged (10
SP:SAMPLEPREP_SUMMARY            	min, 9,000g, 4°C). The supernatants (10 μL) were injected onto column. -
SP:SAMPLEPREP_SUMMARY            	HILIC-neg: Extracts (30 μL) were extracted with the addition of four volumes of
SP:SAMPLEPREP_SUMMARY            	80% methanol containing inosine-15N4, thymine-d4 and glycocholate-d4 internal
SP:SAMPLEPREP_SUMMARY            	standards (Cambridge Isotope Laboratories). The samples were centrifuged (10
SP:SAMPLEPREP_SUMMARY            	min, 9,000g, 4°C) and the supernatants 10 μL) were injected directly onto
SP:SAMPLEPREP_SUMMARY            	column.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Shimadzu Nexera X2
CH:COLUMN_NAME                   	Waters ACQUITY UPLC HSS T3 (150 x 2.1mm,1.8um)
CH:SOLVENT_A                     	100% Water; 0.01% Formic acid
CH:SOLVENT_B                     	100% Acetonitrile; 0.01% Acetic acid
CH:FLOW_GRADIENT                 	The column was eluted isocratically at 450 μL/min with 20% mobile phase A for
CH:FLOW_GRADIENT                 	3 minutes. A linear gradient was then applied to reach 100% mobile phase B over
CH:FLOW_GRADIENT                 	12 minutes, followed by a 4.5-minute hold at 100% mobile phase B. The column was
CH:FLOW_GRADIENT                 	re-equilibrated with 20% mobile phase A for 7 minutes. MS acquisition stopped at
CH:FLOW_GRADIENT                 	20 minutes.
CH:FLOW_RATE                     	450 µL/min
CH:COLUMN_TEMPERATURE            	45°C
CH:INTERNAL_STANDARD             	15R-15-methyl ProstaglandinA2,15S-15-methyl ProstaglandinE1, 15S-15-methyl
CH:INTERNAL_STANDARD             	ProstaglandinE2 (Cayman 10270, 13730, 14730 respectively)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	IDX
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	Raw data were processed using TraceFinder 3.3 software (Thermo Fisher
MS:MS_COMMENTS                   	Scientific; Waltham, MA) and Progenesis QI (Nonlinear Dynamics; Newcastle upon
MS:MS_COMMENTS                   	Tyne, UK). Metabolite identities were confirmed using authentic reference
MS:MS_COMMENTS                   	standards or reference samples.
MS:MS_RESULTS_FILE               	ST004093_AN006786_Results.txt	UNITS:Abudances	Has m/z:Yes	Has RT:Yes	RT units:Minutes
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Abudances
MS_METABOLITE_DATA_START
Samples	PREFA01	PREFB01	7	2	3	5	9	8	4	6	12	1	10	11	PREFA02	PREFB02
Factors	Sample source:T-cells | Genotype:NA | Treatment:QC-drift_correction	Sample source:T-cells | Genotype:NA | Treatment:QC-pooled_ref	Sample source:T-cells | Genotype:WT | Treatment:25ng/mL IL-6 and 2ng/mL TGF-b1	Sample source:T-cells | Genotype:WT | Treatment:No added cytokines	Sample source:T-cells | Genotype:WT | Treatment:No added cytokines	Sample source:T-cells | Genotype:ankrd55 ko | Treatment:No added cytokines	Sample source:T-cells | Genotype:WT | Treatment:25ng/mL IL-6 and 2ng/mL TGF-b1	Sample source:T-cells | Genotype:WT | Treatment:25ng/mL IL-6 and 2ng/mL TGF-b1	Sample source:T-cells | Genotype:ankrd55 ko | Treatment:No added cytokines	Sample source:T-cells | Genotype:ankrd55 ko | Treatment:No added cytokines	Sample source:T-cells | Genotype:ankrd55 ko | Treatment:25ng/mL IL-6 and 2ng/mL TGF-b1	Sample source:T-cells | Genotype:WT | Treatment:No added cytokines	Sample source:T-cells | Genotype:ankrd55 ko | Treatment:25ng/mL IL-6 and 2ng/mL TGF-b1	Sample source:T-cells | Genotype:ankrd55 ko | Treatment:25ng/mL IL-6 and 2ng/mL TGF-b1	Sample source:T-cells | Genotype:NA | Treatment:QC-drift_correction	Sample source:T-cells | Genotype:NA | Treatment:QC-pooled_ref
Gingerol	3246	3564	3257	3303	3537	3298	3740	3502	3340	3467	3480	3266	3725	3425	3103	3805
Gemfibrozil	465	294	280	307	368	375	251	210	394	304	325	334	375	282	345	345
Hexose	5794	5911	7815	8746	11560	11825	8192	9039	12280	14295	9909	11041	3310	10219	6939	9187
12-HETE	1692	1804	1577	1511	1769	1718	1530	1809	1630	1713	1623	1774	1561	2033	1400	1642
5-HETE	871	696	938	897	1039	812	626	737	418	622	649	736	829	395	376	912
Xi-17-Methyloctadecanoic acid	351	253	543	631	308	131	176	513	165	492	559	176	470	264	681	219
Azelaic acid	9037	8913	9797	8896	11775	9764	10405	9980	6683	10916	10483	9100	6063	12623	9192	11993
Sebacic acid	2611	2064	2655	2676	2607	3026	2460	2751	1503	1797	1801	1701	1376	2386	1765	4064
Dodecanedioic acid	43359	43968	43509	43782	43486	43548	45553	44014	43120	43616	43944	42327	43051	44471	42889	44081
Tetradecanedioic acid	53712	52926	53717	52989	52655	52707	52291	53146	54146	52254	53566	53254	52086	54636	53089	52148
Hexadecanedioic acid	112278	115580	116066	114115	113870	113804	113550	112963	114488	113353	115526	115073	113196	115150	112554	113797
Eicosanedioic acid	1497	1740	1780	1398	1425	1835	1584	1838	1711	1507	1576	1274	1386	1049	1828	1399
2-Hydroxymyristic acid	8899	8426	8578	8656	8878	8801	8483	8750	7996	7975	8681	8350	8102	8797	8733	8460
2-Hydroxy palmitic acid	9418	9343	10767	9943	11994	10280	10573	9729	10380	10108	9913	10716	8318	11702	9600	10082
Juniperic acid	120009	118058	120977	119398	116900	116101	113683	116231	116118	118625	114417	115170	110612	117042	116508	114875
2-Hydroxyoleic acid	196958	215052	243367	147298	206662	232344	234900	171880	201996	246142	175813	149503	152813	207201	183935	224548
Capric acid	3124	3337	3264	3149	3038	3218	3325	3280	3077	3124	2890	3082	3297	3181	3214	3377
Lauric acid	13161	12355	13098	12631	13534	13174	13461	13267	12517	12654	12356	13073	12588	13519	12527	11604
Tridecylic acid	4578	4090	4433	4141	4122	4547	3968	4339	4094	3946	3986	4249	4249	4893	4221	3989
Myristic acid	60065	59693	67310	61532	62524	65338	57635	59798	65238	62707	57634	60718	57199	92130	57976	55004
Pentadecylic acid	3004	2859	3737	3082	4432	2912	2431	2844	2431	2959	2273	3197	2179	13756	2757	2431
Palmitic acid	53217	55703	60742	67925	70768	67095	60231	61743	59619	59836	58665	65488	52493	66551	59890	55998
Margaric acid	339	277	349	593	603	468	490	437	484	709	449	211	318	1278	510	298
Stearic acid	1341444	1387793	1407283	1512942	1474192	1293725	1273893	1318111	1301681	1326578	1327513	1312858	1235927	1429945	1361592	1299000
Nonadecylic acid	1823	1842	1793	2071	2068	1892	1522	1604	1474	1587	1505	1600	1229	3253	1710	1465
Arachidic acid	16589	19332	20061	19421	24204	19826	16546	14620	18547	17855	18668	18645	13512	19323	17814	16875
10-Pentadecenoic acid	372	433	881	150	769	338	283	265	89	136	268	228	96	8244	222	306
Palmitoleic acid	5546	5720	8657	6044	10616	9426	6320	6331	8178	7304	6524	6116	4637	40689	5456	5942
alpha-Linolenic acid	23874	9540	16646	15055	21288	20028	11417	12636	14824	15939	6546	14446	12068	36545	10299	10294
Linoleic acid	2725	2566	2533	1594	3894	2146	1667	1604	2197	2432	2687	2426	1453	10576	2060	1505
Oleic acid	2593	2621	2753	4298	5050	3985	2747	2336	3096	3253	3607	3576	2129	11777	2624	2607
Eicosapentaenoic acid	24052	27412	23133	17825	37559	10789	16931	16071	29968	16633	9094	19439	9746	17357	8907	14410
Arachidonic acid	885	775	578	1245	1866	2779	616	803	3423	2488	319	1982	64	782	565	459
Eicosenoic acid	698	811	669	1405	1726	1685	635	628	1565	1634	709	811	305	2928	559	435
Docosahexaenoic acid	71	140		317	629	1087		210	963	70	556	608		57		
cis-Erucic acid	2024	1919	4856	8641	5475	7614	2878	829	3034	5169	1892	2783	323	2253	2043	1911
Nervonic acid	533	380	306	1954	2314	1826	276	220	3156	2886	642	1896		695	420	388
9,10-DiHOME	21265	21173	22197	21009	21978	21795	21385	21557	21309	21074	21430	21851	20532	21423	21282	19961
12,13-DiHOME	587596	472290	622259	466383	618011	429925	592902	537465	505595	474962	583997	508136	502348	481956	484215	520737
13-HODE	1861	1236	1595	1355	2176	1387	1685	1435	1578	1239	1392	1426	1149	1861	1140	1506
13-HpODE	18897	18839	19377	18773	18671	18353	17221	18708	18690	18243	18558	18814	18321	18589	18833	18279
LPC O-16:0	40756	37208	32601	106402	141813	131559	43155	58542	225010	147523	83165	98185		42178	41328	43289
Oxypurinol	1276	1109	1545	3116	4284	3173	1220	2267	4801	3195	2165	3701		945	1099	1142
N-Formylmethionine	308	227	274	931	896	853	342	541	1717	900	625	809		290	261	259
Porphobilinogen	6987	2393	7662	4385	7489	13260	9083	23228	13007	6098	24301	16608		9081	2212	4680
13-cis-Retinoic acid	31294	29452	31386	28761	30904	30570	30242	29581	28750	29710	27049	26678	27479	28928	28531	28183
Deoxycholic acid	235	169	145		136	74	123	2171	69		7000		62	1091		176
Glycodeoxycholic acid	289	102	789	489	1890	410	476	241	2853	2020	722	114		212	125	93
Glycochenodeoxycholic acid	2836	2363	5444	6902	8685	9096	3945	7759	13051	11922	7700	7752		3459	3163	3186
Taurodeoxycholic acid	1806	2022	4206	4786	5172	5590	1984	3760	6860	6437	4682	5224	175	2299	1751	1368
Taurochenodeoxycholic acid	8867	8187	16766	19141	23978	24147	11792	20572	36183	30337	21581	22188		11126	8896	8194
Taurocholic acid	5054	2491	16167	2931	27114	11382	9501	14142	26860	24699	8173	16805		7154	2890	2625
11-Methyllauric acid	1821	1930	2088	1898	1778	1840	1950	1955	2072	2187	1838	2112	2202	2839	2120	1727
14-Pentadecenoic acid	1451	1199	3646	941	3817	1432	1230	1307	798	976	1068	1041	794	31399	1420	1092
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Study_Compound_ID	MZ	RT	HMDB_ID
Gingerol	QI07231	321.20504720000002	11.634233330000001	HMDB0033615
Gemfibrozil	QI07138	249.14922559999999	11.36681667	HMDB0015371
Hexose	QI02234	179.0559007	0.73340000000000005	HMDB0000122
12-HETE	QI07466	319.2275454	12.28941667	HMDB0006111
5-HETE	QI07519	319.22760950000003	12.44986667	HMDB0011134
Xi-17-Methyloctadecanoic acid	QI09031	297.27948609999999	17.023949999999999	HMDB0061710
Azelaic acid	QI04867	187.09735420000001	4.9560333329999997	HMDB0000784
Sebacic acid	QI05213	201.11304200000001	6.3526666670000003	HMDB0000792
Dodecanedioic acid	QI05781	229.1442121	8.0998166670000007	HMDB0000623
Tetradecanedioic acid	QI06354	257.17566390000002	9.5617166670000007	HMDB0000872
Hexadecanedioic acid	QI06884	285.20687099999998	10.95676667	HMDB0000672
Eicosanedioic acid	QI07833	341.2693883	13.58395	HMDB0242141
2-Hydroxymyristic acid	QI07529	243.1962058	12.52118333	HMDB0002261
2-Hydroxy palmitic acid	QI07950	271.22757619999999	14.02268333	HMDB0031057
Juniperic acid	QI07173	271.22763329999998	11.45595	HMDB0006294
2-Hydroxyoleic acid	TF03	297.24351840000003	14.35	NA
Capric acid	QI06908	171.138891	11.01471667	HMDB0000511
Lauric acid	QI07559	199.17013170000001	12.669866669999999	HMDB0000638
Tridecylic acid	QI07790	213.1857416	13.423500000000001	HMDB0000910
Myristic acid	QI07982	227.20143139999999	14.126799999999999	HMDB0000806
Pentadecylic acid	QI08214	241.21701250000001	14.7676	HMDB0000826
Palmitic acid	QI08379	255.23264309999999	15.352933330000001	HMDB0000220
Margaric acid	QI08724	269.24819589999998	15.91861667	HMDB0002259
Stearic acid	QI08895	283.26392570000002	16.5045	HMDB0000827
Nonadecylic acid	QI09042	297.27953539999999	17.1327	HMDB0000772
Arachidic acid	QI09135	311.29534640000003	17.830966669999999	HMDB0002212
10-Pentadecenoic acid	QI07879	239.20140319999999	13.77435	NA
Palmitoleic acid	QI08079	253.21700899999999	14.412266669999999	HMDB0003229
alpha-Linolenic acid	TF01	277.21730000000002	14.02	HMDB0001388
Linoleic acid	QI08204	279.2325846	14.73935	HMDB0000673
Oleic acid	QI08481	281.24818269999997	15.560816669999999	HMDB0000207
Eicosapentaenoic acid	TF02	301.21620000000001	13.9	HMDB0001999
Arachidonic acid	QI08131	303.23272639999999	14.56695	HMDB0001043
Eicosenoic acid	QI08956	309.27969489999998	16.6416	HMDB0002231
Docosahexaenoic acid	QI08077	327.23257389999998	14.398899999999999	HMDB0002183
cis-Erucic acid	QI09138	337.31098359999999	17.89085	HMDB0002068
Nervonic acid	QI09265	365.3421487	19.54665	HMDB0002368
9,10-DiHOME	QI06655	313.23826830000002	10.34615	HMDB0004704
12,13-DiHOME	TF04	313.23840000000001	10.34	HMDB0004705
13-HODE	QI07299	295.22758629999998	11.830349999999999	HMDB0004667
13-HpODE	QI07278	311.22261559999998	11.736750000000001	HMDB0003871
LPC O-16:0	QI07391	526.35080919999996	12.044283330000001	HMDB0062195
Oxypurinol	QI02693	151.0260002	0.79718333299999999	HMDB0000786
N-Formylmethionine	QI04123	176.03843800000001	1.2532000000000001	HMDB0001015
Porphobilinogen	TF06	225.0881	1	HMDB0000245
13-cis-Retinoic acid	QI07739	299.20138830000002	13.2258	HMDB0006219
Deoxycholic acid	QI06930	391.28528340000003	11.037000000000001	HMDB0000626
Glycodeoxycholic acid	QI06362	448.30628300000001	9.5839999999999996	HMDB0000631
Glycochenodeoxycholic acid	QI06266	448.30653269999999	9.3388666669999996	HMDB0000637
Taurodeoxycholic acid	QI06474	498.28909270000003	9.9361166670000003	HMDB0000896
Taurochenodeoxycholic acid	QI06335	498.28909579999998	9.4903999999999993	HMDB0000951
Taurocholic acid	TF05	514.28390000000002	8.1	HMDB0000036
11-Methyllauric acid	QI07767	213.18573280000001	13.33276667	HMDB0304761
14-Pentadecenoic acid	QI07917	239.20141620000001	13.905200000000001	NA
METABOLITES_END
#END