#METABOLOMICS WORKBENCH sjena_Purdue_20231116_080800 DATATRACK_ID:4467 STUDY_ID:ST002978 ANALYSIS_ID:AN004892 PROJECT_ID:PR001854
VERSION             	1
CREATED_ON             	November 16, 2023, 10:43 am
#PROJECT
PR:PROJECT_TITLE                 	Metabolite Profiling Of Vaginal Microbes In Suspension And Biofilm Cultures:
PR:PROJECT_TITLE                 	Potential Target Against Bacterial Vaginosis
PR:PROJECT_SUMMARY               	This study facilitates better understanding of the differential metabolism and
PR:PROJECT_SUMMARY               	growth requirements of vaginal microbes in suspension and biofilm growth
PR:PROJECT_SUMMARY               	conditions. Comparison of metabolite profiles between Bacterial Vaginosis (BV)
PR:PROJECT_SUMMARY               	associated, protective and intermediate microbes for identifying target
PR:PROJECT_SUMMARY               	metabolite to manipulate growth and biofilm formation of Lactobacillus crispatus
PR:PROJECT_SUMMARY               	and Gardnerella vaginalis as a therapeutic approach against BV.
PR:INSTITUTE                     	Purdue University
PR:DEPARTMENT                    	BME
PR:LABORATORY                    	Brubaker Lab
PR:LAST_NAME                     	Jena
PR:FIRST_NAME                    	Smrutiti
PR:ADDRESS                       	S. martin Jischke drive
PR:EMAIL                         	sjena@purdue.edu
PR:PHONE                         	5715659650
#STUDY
ST:STUDY_TITLE                   	Metabolite Profiling Of Vaginal Microbes In Suspension And Biofilm Cultures:
ST:STUDY_TITLE                   	Potential Target Against Bacterial Vaginosis
ST:STUDY_SUMMARY                 	This study facilitates better understanding of the differential metabolism and
ST:STUDY_SUMMARY                 	growth requirements of vaginal microbes in suspension and biofilm growth
ST:STUDY_SUMMARY                 	conditions. Comparison of metabolite profiles between Bacterial Vaginosis (BV)
ST:STUDY_SUMMARY                 	associated, protective and intermediate microbes for identifying target
ST:STUDY_SUMMARY                 	metabolite to manipulate growth and biofilm formation of Lactobacillus crispatus
ST:STUDY_SUMMARY                 	and Gardnerella vaginalis as a therapeutic approach against BV.
ST:INSTITUTE                     	Purdue University
ST:DEPARTMENT                    	BME
ST:LABORATORY                    	Brubaker Lab
ST:LAST_NAME                     	Jena
ST:FIRST_NAME                    	Smrutiti
ST:ADDRESS                       	S. martin Jischke drive
ST:EMAIL                         	sjena@purdue.edu
ST:PHONE                         	5715659650
ST:NUM_GROUPS                    	10
ST:TOTAL_SUBJECTS                	3
ST:NUM_MALES                     	NA
ST:NUM_FEMALES                   	NA
#SUBJECT
SU:SUBJECT_TYPE                  	Bacteria
SU:SUBJECT_SPECIES               	Lactobacillus crispatus; Gardenerella vaginalis; Lactobacillus iners
SU:TAXONOMY_ID                   	ATCC33820; ATCC55195; ATCC14018
SU:GENOTYPE_STRAIN               	DSM 20584; ATCC55195; ATCC14018
SU:CELL_BIOSOURCE_OR_SUPPLIER    	ATCC
SU:CELL_STRAIN_DETAILS           	Lactobacillus crispatus, Lactobacillus iners, Gardnerella vaginalis
#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           	-	L_cris_S	Sample type:L. crispatus suspension	Replicate=1
SUBJECT_SAMPLE_FACTORS           	-	L_cris_S.1	Sample type:L. crispatus suspension	Replicate=2
SUBJECT_SAMPLE_FACTORS           	-	L_cris_S.2	Sample type:L. crispatus suspension	Replicate=3
SUBJECT_SAMPLE_FACTORS           	-	L_cris_B	Sample type:L. crispatus biofilm	Replicate=1
SUBJECT_SAMPLE_FACTORS           	-	L_cris_B.1	Sample type:L. crispatus biofilm	Replicate=2
SUBJECT_SAMPLE_FACTORS           	-	L_cris_B.2	Sample type:L. crispatus biofilm	Replicate=3
SUBJECT_SAMPLE_FACTORS           	-	L_iners_S	Sample type:L. iners suspension	Replicate=1
SUBJECT_SAMPLE_FACTORS           	-	L_iners_S.1	Sample type:L. iners suspension	Replicate=2
SUBJECT_SAMPLE_FACTORS           	-	L_iners_S.2	Sample type:L. iners suspension	Replicate=3
SUBJECT_SAMPLE_FACTORS           	-	G_vag_S	Sample type:G. vaginalis suspension	Replicate=1
SUBJECT_SAMPLE_FACTORS           	-	G_vag_S.1	Sample type:G. vaginalis suspension	Replicate=2
SUBJECT_SAMPLE_FACTORS           	-	G_vag_S.2	Sample type:G. vaginalis suspension	Replicate=3
SUBJECT_SAMPLE_FACTORS           	-	G_vag_B1	Sample type:G. vaginalis biofilm #1	Replicate=1
SUBJECT_SAMPLE_FACTORS           	-	G_vag_B1.1	Sample type:G. vaginalis biofilm #1	Replicate=2
SUBJECT_SAMPLE_FACTORS           	-	G_vag_B1.2	Sample type:G. vaginalis biofilm #1	Replicate=3
SUBJECT_SAMPLE_FACTORS           	-	G_vag_B2	Sample type:G. vaginalis biofilm #2	Replicate=1
SUBJECT_SAMPLE_FACTORS           	-	G_vag_B2.1	Sample type:G. vaginalis biofilm #2	Replicate=2
SUBJECT_SAMPLE_FACTORS           	-	G_vag_B2.2	Sample type:G. vaginalis biofilm #2	Replicate=3
SUBJECT_SAMPLE_FACTORS           	-	BL_MRS	Sample type:Blank media, MRS	Replicate=1
SUBJECT_SAMPLE_FACTORS           	-	BL_MRS.1	Sample type:Blank media, MRS	Replicate=2
SUBJECT_SAMPLE_FACTORS           	-	BL_MRS.2	Sample type:Blank media, MRS	Replicate=3
SUBJECT_SAMPLE_FACTORS           	-	BL_NYC	Sample type:Blank media, NYC	Replicate=1
SUBJECT_SAMPLE_FACTORS           	-	BL_NYC.1	Sample type:Blank media, NYC	Replicate=2
SUBJECT_SAMPLE_FACTORS           	-	BL_NYC.2	Sample type:Blank media, NYC	Replicate=3
SUBJECT_SAMPLE_FACTORS           	-	BL_BHI	Sample type:Blank media, BHI	Replicate=1
SUBJECT_SAMPLE_FACTORS           	-	BL_BHI.1	Sample type:Blank media, BHI	Replicate=2
SUBJECT_SAMPLE_FACTORS           	-	BL_BHI.2	Sample type:Blank media, BHI	Replicate=3
SUBJECT_SAMPLE_FACTORS           	-	Bl_sBHI	Sample type:Blank media, sBHI	Replicate=1
SUBJECT_SAMPLE_FACTORS           	-	Bl_sBHI.1	Sample type:Blank media, sBHI	Replicate=2
SUBJECT_SAMPLE_FACTORS           	-	Bl_sBHI.2	Sample type:Blank media, sBHI	Replicate=3
#COLLECTION
CO:COLLECTION_SUMMARY            	L. crispatus cultures were grown in MRS media at 37oC, 5% CO2 for 24 and 48
CO:COLLECTION_SUMMARY            	hours to grow suspension and biofilm respectively. L. iners suspension cultures
CO:COLLECTION_SUMMARY            	were grown in BHI at 37oC, 5% CO2 for 24hrs. G. vaginalis suspension and biofilm
CO:COLLECTION_SUMMARY            	type I was grown in NYCIII at 37oC, 5% CO2 for 24 and 48 hours respectively. The
CO:COLLECTION_SUMMARY            	type II biofilm of G. vaginalis was grown in supplemented BHI in the same
CO:COLLECTION_SUMMARY            	incubation conditions as biofilm type I. All suspension cultures were grown on
CO:COLLECTION_SUMMARY            	shakers and biofilms were grown as static cultures. The cultures were then
CO:COLLECTION_SUMMARY            	centrifuged at 4000g for 8mins and filtered using 0.2micron syringe filter. The
CO:COLLECTION_SUMMARY            	sample were then shipped with dry ice in triplicates to the metabolomics
CO:COLLECTION_SUMMARY            	facility.
CO:COLLECTION_PROTOCOL_FILENAME  	Smrutiti_Vag Sample collection Protocol
CO:SAMPLE_TYPE                   	Bacterial cells
CO:COLLECTION_METHOD             	Centrifugation
CO:COLLECTION_LOCATION           	Purdue University
CO:VOLUMEORAMOUNT_COLLECTED      	5ml
CO:STORAGE_CONDITIONS            	-80?
CO:COLLECTION_VIALS              	tubes
CO:STORAGE_VIALS                 	Cryovials
CO:COLLECTION_TUBE_TEMP          	4
#TREATMENT
TR:TREATMENT_SUMMARY             	No treatment
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Samples were prepared using the automated MicroLab STAR® system from Hamilton
SP:SAMPLEPREP_SUMMARY            	Company. Several recovery standards were added prior to the first step in the
SP:SAMPLEPREP_SUMMARY            	extraction process for QC purposes. To remove protein, dissociate small
SP:SAMPLEPREP_SUMMARY            	molecules bound to protein or trapped in the precipitated protein matrix, and to
SP:SAMPLEPREP_SUMMARY            	recover chemically diverse metabolites, proteins were precipitated with methanol
SP:SAMPLEPREP_SUMMARY            	under vigorous shaking for 2 min (Glen Mills GenoGrinder 2000) followed by
SP:SAMPLEPREP_SUMMARY            	centrifugation. The resulting extract was divided into five fractions: two for
SP:SAMPLEPREP_SUMMARY            	analysis by two separate reverse phase (RP)/UPLC-MS/MS methods with positive ion
SP:SAMPLEPREP_SUMMARY            	mode electrospray ionization (ESI), one for analysis by RP/UPLC-MS/MS with
SP:SAMPLEPREP_SUMMARY            	negative ion mode ESI, one for analysis by HILIC/UPLC-MS/MS with negative ion
SP:SAMPLEPREP_SUMMARY            	mode ESI, and one sample was reserved for backup. Samples were placed briefly on
SP:SAMPLEPREP_SUMMARY            	a TurboVap® (Zymark) to remove the organic solvent. The sample extracts were
SP:SAMPLEPREP_SUMMARY            	stored overnight under nitrogen before preparation for analysis.
SP:SAMPLEPREP_PROTOCOL_FILENAME  	Smrutiti_Vag Sample collection protocol, Smrutiti_Vag Metabolomics Protocol
SP:PROCESSING_STORAGE_CONDITIONS 	-80?
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Low pH Lipophilic (LC/MS Pos late)
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Waters Acquity
CH:COLUMN_NAME                   	Waters Acquity BEH C18 (100 x 2mm, 1.7um)
CH:SOLVENT_A                     	100% water; 0.1% formic acid; 0.05% PFPA, pH ~2.5
CH:SOLVENT_B                     	50% methanol/50% acetonitrile; 0.1% formic acid; 0.05% PFPA, pH ~2.5
CH:FLOW_GRADIENT                 	Linear gradient from 40% B to 99.5% B over 1.0 minute, hold 99.5% B for 2.4
CH:FLOW_GRADIENT                 	minutes.
CH:FLOW_RATE                     	0.60 mL/min
CH:COLUMN_TEMPERATURE            	40-50
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	Other
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Metabolon (LC/MS Pos late)
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	pmol/l
MS_METABOLITE_DATA_START
Metabolite_name	L_cris_S	L_cris_S.1	L_cris_S.2	L_cris_B	L_cris_B.1	L_cris_B.2	L_iners_S	L_iners_S.1	L_iners_S.2	G_vag_S	G_vag_S.1	G_vag_S.2	G_vag_B1	G_vag_B1.1	G_vag_B1.2	G_vag_B2	G_vag_B2.1	G_vag_B2.2	BL_MRS	BL_MRS.1	BL_MRS.2	BL_NYC	BL_NYC.1	BL_NYC.2	BL_BHI	BL_BHI.1	BL_BHI.2	Bl_sBHI	Bl_sBHI.1	Bl_sBHI.2
1-(1-enyl-palmitoyl)-2-linoleoyl-GPC (P-16:0/18:2)*	0.5774166	0.5774166	0.5774166	0.5774166	0.5774166	0.5774166	0.5774166	0.5774166	0.5774166	0.629447106	0.5774166	0.598578167	1.031550981	1.148321091	1.184329995	0.5774166	0.5774166	0.5774166	0.5774166	0.5774166	0.5774166	1.123674572	1.170620943	1.101294699	0.5774166	0.5774166	0.5774166	0.5774166	0.5774166	0.5774166
1-(1-enyl-palmitoyl)-2-linoleoyl-GPE (P-16:0/18:2)*	0.495671787	0.495671787	0.495671787	0.495671787	0.495671787	0.495671787	0.495671787	0.495671787	0.495671787	0.495671787	0.685100595	0.638520466	0.905181468	0.950893859	1.143782843	0.495671787	0.495671787	0.495671787	0.495671787	0.495671787	0.495671787	1.049106141	1.197461659	1.068721787	0.495671787	0.495671787	0.495671787	0.495671787	0.495671787	0.495671787
1-(1-enyl-palmitoyl)-GPC (P-16:0)*	0.782316307	0.782316307	0.782316307	0.782316307	0.782316307	0.782316307	0.782316307	0.782316307	0.782316307	0.782316307	0.782316307	0.782316307	0.782316307	0.782316307	0.782316307	0.782316307	0.782316307	0.782316307	0.782316307	0.782316307	0.782316307	1.017942967	0.782316307	1	0.782316307	0.782316307	0.782316307	0.782316307	0.782316307	0.782316307
1-(1-enyl-stearoyl)-2-linoleoyl-GPE (P-18:0/18:2)*	0.467939503	0.467939503	0.467939503	0.467939503	0.467939503	0.467939503	0.467939503	0.467939503	0.467939503	0.593132896	0.467939503	0.556887814	0.998437633	1.097378391	0.965710161	0.467939503	0.467939503	0.467939503	0.467939503	0.467939503	0.467939503	1.051725608	1.283461449	1.391331758	0.467939503	0.467939503	0.467939503	0.467939503	0.467939503	0.467939503
1-linoleoyl-GPC (18:2)	0.597745258	0.597745258	0.597745258	0.597745258	0.597745258	0.597745258	0.597745258	0.597745258	0.597745258	0.597745258	0.597745258	0.597745258	0.597745258	0.866639355	0.826792437	0.597745258	0.597745258	0.597745258	0.597745258	0.597745258	0.597745258	7.585890748	7.85878302	8.073315425	0.597745258	0.597745258	0.597745258	0.597745258	0.597745258	0.597745258
1-oleoyl-2-linoleoyl-GPC (18:1/18:2)*	0.00760325	0.00760325	0.00760325	0.00760325	0.00760325	0.00760325	0.00760325	0.00760325	0.00760325	0.480129422	0.49407518	0.448094244	0.954135762	1.064659268	0.997855479	0.009869153	0.00760325	0.00760325	0.00760325	0.00760325	0.00760325	1.197399586	1.101188284	1.157418708	0.00760325	0.00760325	0.00760325	0.00760325	0.00760325	0.00760325
1-oleoyl-GPC (18:1)	0.062105335	0.062105335	0.062105335	0.062105335	0.062105335	0.062105335	0.062105335	0.062105335	0.062105335	0.062105335	0.062105335	0.062105335	0.062105335	0.083654733	0.062105335	0.062105335	0.062105335	0.062105335	0.062105335	0.062105335	0.062105335	1.953492751	1.916345267	2.142622169	0.062105335	0.062105335	0.062105335	0.062105335	0.062105335	0.062105335
1-palmitoleoyl-GPC (16:1)*	0.788852324	0.788852324	0.788852324	0.788852324	0.788852324	0.788852324	0.788852324	0.788852324	0.788852324	0.788852324	0.788852324	0.788852324	0.788852324	0.788852324	0.788852324	0.788852324	0.788852324	0.788852324	0.788852324	0.788852324	0.788852324	0.788852324	1.114832796	1	0.788852324	0.788852324	0.788852324	0.788852324	0.788852324	0.788852324
1-palmitoyl-2-arachidonoyl-GPC (16:0/20:4n6)	0.535857258	0.535857258	0.535857258	0.535857258	0.535857258	0.535857258	0.535857258	0.535857258	0.535857258	0.535857258	0.665639577	0.568052876	1.160600113	1.198471752	1.088594454	0.535857258	0.535857258	0.535857258	0.535857258	0.535857258	0.535857258	1.047481928	0.911025017	1.012434892	0.535857258	0.535857258	0.535857258	0.535857258	0.535857258	0.535857258
1-palmitoyl-2-linoleoyl-GPC (16:0/18:2)	0.003507951	0.005060449	0.00517293	0.003507951	0.003507951	0.003507951	0.003507951	0.003507951	0.003507951	1	1.032996061	0.931881523	1.765828185	1.936945955	1.863876149	0.024020306	0.022564524	0.025921947	0.010491367	0.003956465	0.003507951	2.314781799	2.094766179	2.189280385	0.003507951	0.003507951	0.003507951	0.003507951	0.003507951	0.003507951
1-palmitoyl-2-oleoyl-GPC (16:0/18:1)	0.012211474	0.012211474	0.012211474	0.012211474	0.012211474	0.012211474	0.012211474	0.012211474	0.012211474	0.624454005	0.61847481	0.573395622	0.907097375	1.037656602	0.962343398	0.012211474	0.012211474	0.012211474	0.016030039	0.012211474	0.012211474	1.165277663	1.173173877	1.196941004	0.012211474	0.012211474	0.012211474	0.012211474	0.012211474	0.012211474
1-palmitoyl-2-palmitoleoyl-GPC (16:0/16:1)*	0.477154127	0.477154127	0.477154127	0.477154127	0.477154127	0.477154127	0.477154127	0.477154127	0.477154127	0.486319467	0.515472028	0.477154127	0.791350682	1.005204353	0.981127586	0.477154127	0.477154127	0.477154127	0.477154127	0.477154127	0.477154127	1.083032352	1.077081597	0.994795647	0.477154127	0.477154127	0.477154127	0.477154127	0.477154127	0.477154127
1-palmitoyl-2-palmitoleoyl-GPE (16:0/16:1)*	0.982040618	0.982040618	0.982040618	0.982040618	0.982040618	0.982040618	0.982040618	0.982040618	0.982040618	0.982040618	0.982040618	0.982040618	0.982040618	0.982040618	0.982040618	0.982040618	0.982040618	0.982040618	0.982040618	0.982040618	0.982040618	0.982040618	0.982040618	0.982040618	0.982040618	0.982040618	0.982040618	0.982040618	0.982040618	0.982040618
1-palmitoyl-GPC (16:0)	0.182751725	0.182751725	0.182751725	0.182751725	0.182751725	0.182751725	0.182751725	0.182751725	0.182751725	0.182751725	0.182751725	0.182751725	1.263828669	1.360774931	1.542668135	0.182751725	0.182751725	0.182751725	0.182751725	0.294778665	0.203266371	42.15874643	41.11314834	44.83330394	0.182751725	0.182751725	0.182751725	0.182751725	0.182751725	0.182751725
1-palmityl-GPC (O-16:0)	0.536766515	0.536766515	0.536766515	0.536766515	0.536766515	0.536766515	0.536766515	0.536766515	0.536766515	0.536766515	0.632170038	0.700324326	0.916375794	1	1.103392175	0.536766515	0.536766515	0.536766515	0.536766515	0.536766515	0.536766515	1.289894109	1.21943246	1.336035458	0.536766515	0.536766515	0.536766515	0.536766515	0.536766515	0.536766515
1-stearoyl-2-arachidonoyl-GPC (18:0/20:4)	0.481954393	0.481954393	0.481954393	0.481954393	0.481954393	0.481954393	0.481954393	0.481954393	0.481954393	0.510681026	0.54921855	0.481954393	1.043495113	1.112137881	1.101121264	0.481954393	0.481954393	0.481954393	0.481954393	0.481954393	0.481954393	1.090656761	0.916081812	0.987680897	0.481954393	0.481954393	0.481954393	0.481954393	0.481954393	0.481954393
1-stearoyl-2-docosapentaenoyl-GPC (18:0/22:5n3)*	0.550411815	0.550411815	0.550411815	0.550411815	0.550411815	0.550411815	0.550411815	0.550411815	0.550411815	0.550411815	0.550411815	0.550411815	0.954970179	0.963483385	1.195583641	0.550411815	0.550411815	0.550411815	0.550411815	0.550411815	0.550411815	1.437524851	1.118517467	1.181731042	0.550411815	0.550411815	0.550411815	0.550411815	0.550411815	0.550411815
1-stearoyl-2-oleoyl-GPC (18:0/18:1)	0.008723568	0.008723568	0.008723568	0.008723568	0.008723568	0.008723568	0.008723568	0.008723568	0.008723568	0.631665158	0.622535965	0.603210835	0.906384419	1.00431746	0.949901734	0.008723568	0.008723568	0.008723568	0.008723568	0.008723568	0.008723568	1.190862976	1.078737034	1.19149242	0.008723568	0.008723568	0.008723568	0.008723568	0.008723568	0.008723568
1-stearoyl-GPC (18:0)	0.073685032	0.073685032	0.073685032	0.073685032	0.073685032	0.073685032	0.073685032	0.073685032	0.073685032	0.073685032	0.119076368	0.073685032	1	1.086734094	1.295265843	0.073685032	0.073685032	0.073685032	0.073685032	0.073685032	0.073685032	24.99578636	25.14205864	27.23780791	0.073685032	0.073685032	0.073685032	0.073685032	0.073685032	0.073685032
1-stearoyl-GPE (18:0)	0.915310849	0.915310849	0.915310849	0.915310849	0.915310849	0.915310849	0.915310849	0.915310849	0.915310849	0.915310849	0.915310849	0.915310849	0.915310849	0.915310849	0.915310849	0.915310849	0.915310849	0.915310849	0.915310849	0.915310849	0.915310849	0.915310849	1	1.184713141	0.915310849	0.915310849	0.915310849	0.915310849	0.915310849	0.915310849
"1,2-dipalmitoyl-GPC (16:0/16:0)"	0.600907883	0.600907883	0.600907883	0.600907883	0.600907883	0.600907883	0.600907883	0.600907883	0.600907883	0.634647102	0.600907883	0.612792407	0.784836934	1.011233745	0.828670402	0.600907883	0.600907883	0.600907883	0.600907883	0.600907883	0.600907883	1.173434712	1.172706278	1.171864739	0.600907883	0.600907883	0.600907883	0.600907883	0.600907883	0.600907883
"1,2-dipalmitoyl-GPE (16:0/16:0)*"	0.913674298	0.913674298	0.913674298	0.913674298	0.913674298	0.913674298	0.913674298	0.913674298	0.913674298	0.913674298	0.913674298	0.913674298	0.913674298	0.913674298	0.913674298	0.913674298	0.913674298	0.913674298	0.913674298	0.913674298	0.913674298	0.913674298	0.913674298	0.913674298	0.913674298	0.913674298	0.913674298	0.913674298	0.913674298	0.913674298
behenoyl sphingomyelin (d18:1/22:0)*	0.736017704	0.736017704	0.736017704	0.736017704	0.736017704	0.736017704	0.736017704	0.736017704	0.736017704	0.757720614	0.82402746	0.736017704	1.249382627	1.252405168	1.204681652	0.736017704	0.736017704	0.736017704	0.736017704	0.736017704	0.736017704	0.99992983	1.162112075	1.080457077	0.736017704	0.736017704	0.736017704	0.736017704	0.736017704	0.736017704
cholesterol	0.498678994	0.498678994	0.498678994	0.498678994	0.498678994	0.498678994	0.498678994	0.498678994	0.498678994	0.683806171	0.498678994	0.498678994	1.068182941	1.170677838	0.498678994	0.498678994	0.498678994	0.498678994	0.498678994	0.498678994	0.498678994	1	1.410874829	1.414356964	0.498678994	0.498678994	0.498678994	0.498678994	0.498678994	0.498678994
palmitoyl dihydrosphingomyelin (d18:0/16:0)*	0.637807356	0.637807356	0.637807356	0.637807356	0.637807356	0.637807356	0.637807356	0.637807356	0.637807356	0.710938652	0.637807356	0.658903008	1.021495411	1.309533912	1.065127186	0.637807356	0.637807356	0.637807356	0.637807356	0.637807356	0.637807356	1.144949416	1.169660763	1.051626951	0.637807356	0.637807356	0.637807356	0.637807356	0.637807356	0.637807356
palmitoyl sphingomyelin (d18:1/16:0)	0.011400655	0.011400655	0.011400655	0.011400655	0.011400655	0.011400655	0.011400655	0.011400655	0.011400655	0.645162338	0.65744948	0.603123446	1	1.151185165	1.091804148	0.011400655	0.011400655	0.011400655	0.011400655	0.011400655	0.011400655	1.209209531	1.070077072	1.133346452	0.011400655	0.011400655	0.011400655	0.011400655	0.011400655	0.011400655
spermine	0.266023197	0.266023197	0.266023197	0.266023197	0.266023197	0.266023197	0.541690083	0.533141128	0.540502032	24.12954912	19.9906683	27.03908243	29.0916241	30.43668195	30.93808832	3.322051721	2.698925113	3.31825915	0.266023197	0.266023197	0.266023197	18.25186686	18.4459858	19.05579454	0.937496387	0.759156386	0.934575703	1.335077108	1.246655733	1.062503613
"sphingomyelin (d17:1/16:0, d18:1/15:0, d16:1/17:0)*"	0.591313849	0.591313849	0.591313849	0.591313849	0.591313849	0.591313849	0.591313849	0.591313849	0.591313849	0.667072481	0.591313849	0.635474097	0.970544704	1.093287532	1.029455296	0.591313849	0.591313849	0.591313849	0.591313849	0.591313849	0.591313849	1.134829712	1.129489825	1.172187846	0.591313849	0.591313849	0.591313849	0.591313849	0.591313849	0.591313849
"sphingomyelin (d18:1/14:0, d16:1/16:0)*"	0.395402691	0.395402691	0.395402691	0.395402691	0.395402691	0.395402691	0.395402691	0.395402691	0.395402691	0.754208678	0.50703324	0.395402691	0.908218543	0.976292047	1.028203016	0.395402691	0.395402691	0.395402691	0.395402691	0.395402691	0.395402691	1.316954945	1.023938955	1.262431007	0.395402691	0.395402691	0.395402691	0.395402691	0.395402691	0.395402691
"sphingomyelin (d18:1/17:0, d17:1/18:0, d19:1/16:0)"	0.393542028	0.393542028	0.393542028	0.393542028	0.393542028	0.393542028	0.393542028	0.393542028	0.393542028	0.617921476	0.393542028	0.540633825	1.086944376	1.120114647	1.123450057	0.393542028	0.393542028	0.393542028	0.393542028	0.393542028	0.393542028	1.267378172	1.044104077	1.11547555	0.393542028	0.393542028	0.393542028	0.393542028	0.393542028	0.393542028
"sphingomyelin (d18:1/20:0, d16:1/22:0)*"	0.652024389	0.652024389	0.652024389	0.652024389	0.652024389	0.652024389	0.652024389	0.652024389	0.652024389	0.682043845	0.724034548	0.652024389	1.084982112	1.203951857	1.031422734	0.652024389	0.652024389	0.652024389	0.652024389	0.652024389	0.652024389	1.042177101	1.090260226	1.023530473	0.652024389	0.652024389	0.652024389	0.652024389	0.652024389	0.652024389
"sphingomyelin (d18:1/21:0, d17:1/22:0, d16:1/23:0)*"	0.416653044	0.416653044	0.416653044	0.416653044	0.416653044	0.416653044	0.416653044	0.416653044	0.416653044	0.416653044	0.578084705	0.573947081	1.049170019	1.096615134	1.018788137	0.416653044	0.416653044	0.416653044	0.416653044	0.416653044	0.416653044	1.160451744	0.944008976	1.091109021	0.416653044	0.416653044	0.416653044	0.416653044	0.416653044	0.416653044
"sphingomyelin (d18:1/22:1, d18:2/22:0, d16:1/24:1)*"	0.626899622	0.626899622	0.626899622	0.626899622	0.626899622	0.626899622	0.626899622	0.626899622	0.626899622	0.709805924	0.637236445	0.626899622	1.227432977	1.284857138	1.193790454	0.626899622	0.626899622	0.626899622	0.626899622	0.626899622	0.626899622	1.182605073	1.179248103	0.998066609	0.626899622	0.626899622	0.626899622	0.626899622	0.626899622	0.626899622
"sphingomyelin (d18:1/24:1, d18:2/24:0)*"	0.707573645	0.707573645	0.707573645	0.707573645	0.707573645	0.707573645	0.707573645	0.707573645	0.707573645	0.707573645	0.79345758	0.710450225	1.155510966	1.127732625	1.14146722	0.707573645	0.707573645	0.707573645	0.707573645	0.707573645	0.707573645	1.116048879	0.958173108	1.09106813	0.707573645	0.707573645	0.707573645	0.707573645	0.707573645	0.707573645
"sphingomyelin (d18:2/23:0, d18:1/23:1, d17:1/24:1)*"	0.587422911	0.587422911	0.587422911	0.587422911	0.587422911	0.587422911	0.587422911	0.587422911	0.587422911	0.699678187	0.668019176	0.733497423	1.194003601	1.258529644	0.587422911	0.587422911	0.587422911	0.587422911	0.587422911	0.587422911	0.587422911	1.052322374	1.07589831	1.058637833	0.587422911	0.587422911	0.587422911	0.587422911	0.587422911	0.587422911
stearoyl sphingomyelin (d18:1/18:0)	0.582483184	0.582483184	0.582483184	0.582483184	0.582483184	0.582483184	0.582483184	0.582483184	0.582483184	0.632878362	0.635905009	0.582483184	1.023143184	1.142912407	1.018020137	0.582483184	0.582483184	0.582483184	0.582483184	0.582483184	0.582483184	1.048879907	1.020975938	1.041392413	0.582483184	0.582483184	0.582483184	0.582483184	0.582483184	0.582483184
taurolithocholate	1.390699964	1.26375249	1.214432582	1.053234405	1.182169027	1.364627847	0.462076294	0.462076294	0.462076294	0.792108447	1.051596848	0.81794137	0.960390438	1.039609562	0.916562786	0.462076294	0.462076294	0.462076294	2.123902354	2.522003524	2.074830839	0.88776754	0.603862979	0.723331049	0.462076294	0.501092471	0.779532376	0.686762007	0.712171741	0.727838931
tricosanoyl sphingomyelin (d18:1/23:0)*	0.441261025	0.441261025	0.441261025	0.441261025	0.441261025	0.441261025	0.441261025	0.441261025	0.441261025	0.441261025	0.672165961	0.658541182	1.2036737	0.987507711	1.119690581	0.441261025	0.441261025	0.441261025	0.441261025	0.441261025	0.441261025	1.084622653	1.119818837	1.143471998	0.441261025	0.441261025	0.441261025	0.441261025	0.441261025	0.441261025
oleoyl-linoleoyl-glycerol (18:1/18:2) [2]	0.909469133	0.909469133	0.909469133	1.033760867	0.909469133	1	0.909469133	0.909469133	0.909469133	0.909469133	0.909469133	0.909469133	0.909469133	0.909469133	0.909469133	0.909469133	0.909469133	0.909469133	0.909469133	0.909469133	0.909469133	0.909469133	0.909469133	0.909469133	0.909469133	0.909469133	0.909469133	0.909469133	0.909469133	0.909469133
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
Metabolite_name	L_cris_S	L_cris_S.1	L_cris_S.2	L_cris_B	L_cris_B.1	L_cris_B.2	L_iners_S	L_iners_S.1	L_iners_S.2	G_vag_S	G_vag_S.1	G_vag_S.2	G_vag_B1	G_vag_B1.1	G_vag_B1.2	G_vag_B2	G_vag_B2.1	G_vag_B2.2	BL_MRS	BL_MRS.1	BL_MRS.2	BL_NYC	BL_NYC.1	BL_NYC.2	BL_BHI	BL_BHI.1	BL_BHI.2	Bl_sBHI	Bl_sBHI.1	Bl_sBHI.2
Metabolite_name	Comp ID	KEGG	HMDB	PUBCHEM
1-(1-enyl-palmitoyl)-2-linoleoyl-GPC (P-16:0/18:2)*	52682		HMDB0011211	24779386
1-(1-enyl-palmitoyl)-2-linoleoyl-GPE (P-16:0/18:2)*	52677		HMDB0011343	52925127
1-(1-enyl-palmitoyl)-GPC (P-16:0)*	52474		HMDB0010407	10917802
1-(1-enyl-stearoyl)-2-linoleoyl-GPE (P-18:0/18:2)*	52748		HMDB0011376	
1-linoleoyl-GPC (18:2)	34419	C04100	HMDB0010386	11988421
1-oleoyl-2-linoleoyl-GPC (18:1/18:2)*	52453		HMDB0008105	24778939
1-oleoyl-GPC (18:1)	48258	C03916	HMDB0002815	16081932
1-palmitoleoyl-GPC (16:1)*	33230		HMDB0010383	24779461
1-palmitoyl-2-arachidonoyl-GPC (16:0/20:4n6)	52462	C05208	HMDB0007982	10747814
1-palmitoyl-2-linoleoyl-GPC (16:0/18:2)	42446		HMDB0007973	5287971
1-palmitoyl-2-oleoyl-GPC (16:0/18:1)	52461	C13875	HMDB0007972	6436017
1-palmitoyl-2-palmitoleoyl-GPC (16:0/16:1)*	52470		HMDB0007969	6443788
1-palmitoyl-2-palmitoleoyl-GPE (16:0/16:1)*	52471		HMDB0008924	52924925
1-palmitoyl-GPC (16:0)	33955	C04102	HMDB0010382	86554
1-palmityl-GPC (O-16:0)	20458			3983
1-stearoyl-2-arachidonoyl-GPC (18:0/20:4)	42450		HMDB0008048	16219824
1-stearoyl-2-docosapentaenoyl-GPC (18:0/22:5n3)*	52699		HMDB0008056	24778873
1-stearoyl-2-oleoyl-GPC (18:0/18:1)	52438		HMDB0008038	24778825
1-stearoyl-GPC (18:0)	33961		HMDB0010384	497300
1-stearoyl-GPE (18:0)	42398		HMDB0011130	9547068
1,2-dipalmitoyl-GPC (16:0/16:0)	19130	D03585	HMDB0000564	452110
1,2-dipalmitoyl-GPE (16:0/16:0)*	57341		HMDB0008923	445468
behenoyl sphingomyelin (d18:1/22:0)*	48492		HMDB0012103	44260125
cholesterol	63	C00187	HMDB0000067	6432564;11025495;5997
palmitoyl dihydrosphingomyelin (d18:0/16:0)*	52434		HMDB0010168	9939965
palmitoyl sphingomyelin (d18:1/16:0)	37506		HMDB0010169	9939941
spermine	603	C00750	HMDB0001256	1103
sphingomyelin (d17:1/16:0, d18:1/15:0, d16:1/17:0)*	52433		HMDB0240608   HMDB0240617	
sphingomyelin (d18:1/14:0, d16:1/16:0)*	42463		HMDB0012097	11433862
sphingomyelin (d18:1/17:0, d17:1/18:0, d19:1/16:0)	52615		HMDB0240609   HMDB0240622   HMDB0240620	46891763
sphingomyelin (d18:1/20:0, d16:1/22:0)*	48490		HMDB0012102	44260124
sphingomyelin (d18:1/21:0, d17:1/22:0, d16:1/23:0)*	52495		HMDB0240621   HMDB0240611   HMDB0240619	
sphingomyelin (d18:1/22:1, d18:2/22:0, d16:1/24:1)*	48493		HMDB0012104	
sphingomyelin (d18:1/24:1, d18:2/24:0)*	47153		HMDB0012107	44260126
sphingomyelin (d18:2/23:0, d18:1/23:1, d17:1/24:1)*	52435		HMDB0240634   HMDB0011696   HMDB0240614	134757653
stearoyl sphingomyelin (d18:1/18:0)	19503	C00550	HMDB0001348	6453725
taurolithocholate	31889	C02592	HMDB0000722	439763
tricosanoyl sphingomyelin (d18:1/23:0)*	52436		HMDB0012105	
oleoyl-linoleoyl-glycerol (18:1/18:2) [2]	46799		HMDB0007219	71433693
METABOLITES_END
#END