#METABOLOMICS WORKBENCH jravilap_20250508_093332 DATATRACK_ID:5896 STUDY_ID:ST003910 ANALYSIS_ID:AN006420 PROJECT_ID:PR002363
VERSION             	1
CREATED_ON             	May 9, 2025, 6:34 pm
#PROJECT
PR:PROJECT_TITLE                 	Molecular fingerprint inference reveals bioactive lipids and microbial
PR:PROJECT_TITLE                 	metabolites in colitis
PR:PROJECT_SUMMARY               	Untargeted metabolomics provides a sensitive readout of small molecules in
PR:PROJECT_SUMMARY               	biofluids , though considerable effort is still required to assign compound
PR:PROJECT_SUMMARY               	annotations to yet unidentified features . Here, we developed MS1-Tools, a
PR:PROJECT_SUMMARY               	machine learning model trained on LC-MS1 profiles of verified metabolites, to
PR:PROJECT_SUMMARY               	infer molecular fingerprints for unknown features. In stool samples, MS1-Tools
PR:PROJECT_SUMMARY               	achieved test accuracy of >74% (correct within top 3 candidates), drastically
PR:PROJECT_SUMMARY               	reducing the number of reference standards to be tested. Predicted identities
PR:PROJECT_SUMMARY               	were validated with MS/MS and standards, revealing diverse markers and drivers
PR:PROJECT_SUMMARY               	of inflammation, including amino-acid conjugations with primary metabolites, and
PR:PROJECT_SUMMARY               	platelet-activating factor analogs that we show to bind the PAF receptor.
PR:PROJECT_SUMMARY               	MS1-Tools enabled integration with bacterial culturomics to uncover production
PR:PROJECT_SUMMARY               	of N-lactoyl-phenylalanine (Lac-Phe) – an appetite-regulating metabolite –
PR:PROJECT_SUMMARY               	by inflammation-associated Lactobacillales and Bifidobacteriales. Structural
PR:PROJECT_SUMMARY               	protein search and bacterial genetics enabled validation of multiple bacterial
PR:PROJECT_SUMMARY               	Lac-Phe-producing dipeptidases, demonstrating broad applicability of MS1-Tools
PR:PROJECT_SUMMARY               	to resolve inflammation-associated metabolites and their origins.
PR:INSTITUTE                     	Broad Institute of MIT and Harvard
PR:LAST_NAME                     	Avila-Pacheco
PR:FIRST_NAME                    	Julian
PR:ADDRESS                       	415 Main Street, Cambridge, MA 02142 USA
PR:EMAIL                         	jravilap@broadinstitute.org
PR:PHONE                         	+1 (617) 714-1729
#STUDY
ST:STUDY_TITLE                   	Molecular fingerprint inference reveals bioactive lipids and microbial
ST:STUDY_TITLE                   	metabolites in colitis. Study 3.
ST:STUDY_TYPE                    	Study 3: Profiling of bacterial cultures for: Bifidobacterium longum,
ST:STUDY_TYPE                    	Clostridium sporogenes, Clostridium innocuum, Escherichia coli BL21(DE3),
ST:STUDY_TYPE                    	Streptococcis infantis, Streptococcus parasanguinis.
ST:STUDY_SUMMARY                 	Untargeted metabolomics provides a sensitive readout of small molecules in
ST:STUDY_SUMMARY                 	biofluids , though considerable effort is still required to assign compound
ST:STUDY_SUMMARY                 	annotations to yet unidentified features . Here, we developed MS1-Tools, a
ST:STUDY_SUMMARY                 	machine learning model trained on LC-MS1 profiles of verified metabolites, to
ST:STUDY_SUMMARY                 	infer molecular fingerprints for unknown features. In stool samples, MS1-Tools
ST:STUDY_SUMMARY                 	achieved test accuracy of >74% (correct within top 3 candidates), drastically
ST:STUDY_SUMMARY                 	reducing the number of reference standards to be tested. Predicted identities
ST:STUDY_SUMMARY                 	were validated with MS/MS and standards, revealing diverse markers and drivers
ST:STUDY_SUMMARY                 	of inflammation, including amino-acid conjugations with primary metabolites, and
ST:STUDY_SUMMARY                 	platelet-activating factor analogs that we show to bind the PAF receptor.
ST:STUDY_SUMMARY                 	MS1-Tools enabled integration with bacterial culturomics to uncover production
ST:STUDY_SUMMARY                 	of N-lactoyl-phenylalanine (Lac-Phe) – an appetite-regulating metabolite –
ST:STUDY_SUMMARY                 	by inflammation-associated Lactobacillales and Bifidobacteriales. Structural
ST:STUDY_SUMMARY                 	protein search and bacterial genetics enabled validation of multiple bacterial
ST:STUDY_SUMMARY                 	Lac-Phe-producing dipeptidases, demonstrating broad applicability of MS1-Tools
ST:STUDY_SUMMARY                 	to resolve inflammation-associated metabolites and their origins.
ST:INSTITUTE                     	Broad Institute of MIT and Harvard
ST:LAST_NAME                     	Avila-Pacheco
ST:FIRST_NAME                    	Julian
ST:ADDRESS                       	415 Main Street
ST:EMAIL                         	jravilap@broadinstitute.org
ST:PHONE                         	(617) 714-1729
#SUBJECT
SU:SUBJECT_TYPE                  	Bacteria
SU:SUBJECT_SPECIES               	Bifidobacterium longum, Clostridium sporogenes, Clostridium innocuum,
SU:SUBJECT_SPECIES               	Escherichia coli BL21(DE3), Streptococcus infantis, Streptococcus parasanguinis
SU:TAXONOMY_ID                   	216816, 1509, 1522, 469008, 68892, 1318
SU:GENOTYPE_STRAIN               	Bifidobacterium longum, Clostridium sporogenes, Clostridium innocuum,
SU:GENOTYPE_STRAIN               	Escherichia coli BL21(DE3), Streptococcis infantis, Streptococcus
SU:GENOTYPE_STRAIN               	parasanguinis).
#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           	-	CS_CHG_24_1	Sample source:Culture | Species:Clostridium sporogenes | Media:CHG | Replicate:R1 | Time:24	RAW_FILE_NAME(C18-NEG)=B0001_XAV_BactReRun_CN-CS_CHG_24_1; RAW_FILE_NAME(C8-POS)=B0001_XAV_BactReRun_CP-CS_CHG_24_1; RAW_FILE_NAME(HILIC-POS)=B0001_XAV_BactReRun_HP-CS_CHG_24_1
SUBJECT_SAMPLE_FACTORS           	-	CS_CHG_24_2	Sample source:Culture | Species:Clostridium sporogenes | Media:CHG | Replicate:R2 | Time:24	RAW_FILE_NAME(C18-NEG)=B0002_XAV_BactReRun_CN-CS_CHG_24_2; RAW_FILE_NAME(C8-POS)=B0002_XAV_BactReRun_CP-CS_CHG_24_2; RAW_FILE_NAME(HILIC-POS)=B0002_XAV_BactReRun_HP-CS_CHG_24_2
SUBJECT_SAMPLE_FACTORS           	-	CS_CHG_24_3	Sample source:Culture | Species:Clostridium sporogenes | Media:CHG | Replicate:R3 | Time:24	RAW_FILE_NAME(C18-NEG)=B0003_XAV_BactReRun_CN-CS_CHG_24_3; RAW_FILE_NAME(C8-POS)=B0003_XAV_BactReRun_CP-CS_CHG_24_3; RAW_FILE_NAME(HILIC-POS)=B0003_XAV_BactReRun_HP-CS_CHG_24_3
SUBJECT_SAMPLE_FACTORS           	-	SI_CHG_6hr_1	Sample source:Culture | Species:Streptococcus infantis | Media:CHG | Replicate:R1 | Time:6	RAW_FILE_NAME(C18-NEG)=B0004_XAV_BactReRun_CN-SI_CHG_6hr_1; RAW_FILE_NAME(C8-POS)=B0004_XAV_BactReRun_CP-SI_CHG_6hr_1; RAW_FILE_NAME(HILIC-POS)=B0004_XAV_BactReRun_HP-SI_CHG_6hr_1
SUBJECT_SAMPLE_FACTORS           	-	SI_CHG_48hr_2	Sample source:Culture | Species:Streptococcus infantis | Media:CHG | Replicate:R2 | Time:48	RAW_FILE_NAME(C18-NEG)=B0005_XAV_BactReRun_CN-SI_CHG_48hr_2; RAW_FILE_NAME(C8-POS)=B0005_XAV_BactReRun_CP-SI_CHG_48hr_2; RAW_FILE_NAME(HILIC-POS)=B0005_XAV_BactReRun_HP-SI_CHG_48hr_2
SUBJECT_SAMPLE_FACTORS           	-	SI_CHG_0hr_2	Sample source:Culture | Species:Streptococcus infantis | Media:CHG | Replicate:R2 | Time:0	RAW_FILE_NAME(C18-NEG)=B0006_XAV_BactReRun_CN-SI_CHG_0hr_2; RAW_FILE_NAME(C8-POS)=B0006_XAV_BactReRun_CP-SI_CHG_0hr_2; RAW_FILE_NAME(HILIC-POS)=B0006_XAV_BactReRun_HP-SI_CHG_0hr_2
SUBJECT_SAMPLE_FACTORS           	-	SI_CHG_48hr_3	Sample source:Culture | Species:Streptococcus infantis | Media:CHG | Replicate:R3 | Time:48	RAW_FILE_NAME(C18-NEG)=B0007_XAV_BactReRun_CN-SI_CHG_48hr_3; RAW_FILE_NAME(C8-POS)=B0007_XAV_BactReRun_CP-SI_CHG_48hr_3; RAW_FILE_NAME(HILIC-POS)=B0007_XAV_BactReRun_HP-SI_CHG_48hr_3
SUBJECT_SAMPLE_FACTORS           	-	SI_CHG_48hr_1	Sample source:Culture | Species:Streptococcus infantis | Media:CHG | Replicate:R1 | Time:48	RAW_FILE_NAME(C18-NEG)=B0008_XAV_BactReRun_CN-SI_CHG_48hr_1; RAW_FILE_NAME(C8-POS)=B0008_XAV_BactReRun_CP-SI_CHG_48hr_1; RAW_FILE_NAME(HILIC-POS)=B0008_XAV_BactReRun_HP-SI_CHG_48hr_1
SUBJECT_SAMPLE_FACTORS           	-	SI_CHG_0hr_3	Sample source:Culture | Species:Streptococcus infantis | Media:CHG | Replicate:R3 | Time:0	RAW_FILE_NAME(C18-NEG)=B0009_XAV_BactReRun_CN-SI_CHG_0hr_3; RAW_FILE_NAME(C8-POS)=B0009_XAV_BactReRun_CP-SI_CHG_0hr_3; RAW_FILE_NAME(HILIC-POS)=B0009_XAV_BactReRun_HP-SI_CHG_0hr_3
SUBJECT_SAMPLE_FACTORS           	-	SI_CHG_6hr_3	Sample source:Culture | Species:Streptococcus infantis | Media:CHG | Replicate:R3 | Time:6	RAW_FILE_NAME(C18-NEG)=B0010_XAV_BactReRun_CN-SI_CHG_6hr_3; RAW_FILE_NAME(C8-POS)=B0010_XAV_BactReRun_CP-SI_CHG_6hr_3; RAW_FILE_NAME(HILIC-POS)=B0010_XAV_BactReRun_HP-SI_CHG_6hr_3
SUBJECT_SAMPLE_FACTORS           	-	SI_CHG_24hr_2	Sample source:Culture | Species:Streptococcus infantis | Media:CHG | Replicate:R2 | Time:24	RAW_FILE_NAME(C18-NEG)=B0011_XAV_BactReRun_CN-SI_CHG_24hr_2; RAW_FILE_NAME(C8-POS)=B0011_XAV_BactReRun_CP-SI_CHG_24hr_2; RAW_FILE_NAME(HILIC-POS)=B0011_XAV_BactReRun_HP-SI_CHG_24hr_2
SUBJECT_SAMPLE_FACTORS           	-	SI_CHG_6hr_2	Sample source:Culture | Species:Streptococcus infantis | Media:CHG | Replicate:R2 | Time:6	RAW_FILE_NAME(C18-NEG)=B0012_XAV_BactReRun_CN-SI_CHG_6hr_2; RAW_FILE_NAME(C8-POS)=B0012_XAV_BactReRun_CP-SI_CHG_6hr_2; RAW_FILE_NAME(HILIC-POS)=B0012_XAV_BactReRun_HP-SI_CHG_6hr_2
SUBJECT_SAMPLE_FACTORS           	-	SI_CHG_0hr_1	Sample source:Culture | Species:Streptococcus infantis | Media:CHG | Replicate:R1 | Time:0	RAW_FILE_NAME(C18-NEG)=B0013_XAV_BactReRun_CN-SI_CHG_0hr_1; RAW_FILE_NAME(C8-POS)=B0013_XAV_BactReRun_CP-SI_CHG_0hr_1; RAW_FILE_NAME(HILIC-POS)=B0013_XAV_BactReRun_HP-SI_CHG_0hr_1
SUBJECT_SAMPLE_FACTORS           	-	SI_CHG_24hr_1	Sample source:Culture | Species:Streptococcus infantis | Media:CHG | Replicate:R1 | Time:24	RAW_FILE_NAME(C18-NEG)=B0014_XAV_BactReRun_CN-SI_CHG_24hr_1; RAW_FILE_NAME(C8-POS)=B0014_XAV_BactReRun_CP-SI_CHG_24hr_1; RAW_FILE_NAME(HILIC-POS)=B0014_XAV_BactReRun_HP-SI_CHG_24hr_1
SUBJECT_SAMPLE_FACTORS           	-	SI_CHG_24hr_3	Sample source:Culture | Species:Streptococcus infantis | Media:CHG | Replicate:R3 | Time:24	RAW_FILE_NAME(C18-NEG)=B0015_XAV_BactReRun_CN-SI_CHG_24hr_3; RAW_FILE_NAME(C8-POS)=B0015_XAV_BactReRun_CP-SI_CHG_24hr_3; RAW_FILE_NAME(HILIC-POS)=B0015_XAV_BactReRun_HP-SI_CHG_24hr_3
SUBJECT_SAMPLE_FACTORS           	-	CHG_48hr_1	Sample source:Culture | Species:Unspent media | Media:CHG | Replicate:R1 | Time:48	RAW_FILE_NAME(C18-NEG)=B0016_XAV_BactReRun_CN-CHG_48hr_1; RAW_FILE_NAME(C8-POS)=B0016_XAV_BactReRun_CP-CHG_48hr_1; RAW_FILE_NAME(HILIC-POS)=B0016_XAV_BactReRun_HP-CHG_48hr_1
SUBJECT_SAMPLE_FACTORS           	-	CHG_48hr_2	Sample source:Culture | Species:Unspent media | Media:CHG | Replicate:R2 | Time:48	RAW_FILE_NAME(C18-NEG)=B0017_XAV_BactReRun_CN-CHG_48hr_2; RAW_FILE_NAME(C8-POS)=B0017_XAV_BactReRun_CP-CHG_48hr_2; RAW_FILE_NAME(HILIC-POS)=B0017_XAV_BactReRun_HP-CHG_48hr_2
SUBJECT_SAMPLE_FACTORS           	-	CHG_6hr_3	Sample source:Culture | Species:Unspent media | Media:CHG | Replicate:R3 | Time:6	RAW_FILE_NAME(C18-NEG)=B0018_XAV_BactReRun_CN-CHG_6hr_3; RAW_FILE_NAME(C8-POS)=B0018_XAV_BactReRun_CP-CHG_6hr_3; RAW_FILE_NAME(HILIC-POS)=B0018_XAV_BactReRun_HP-CHG_6hr_3
SUBJECT_SAMPLE_FACTORS           	-	CHG_24hr_1	Sample source:Culture | Species:Unspent media | Media:CHG | Replicate:R1 | Time:24	RAW_FILE_NAME(C18-NEG)=B0019_XAV_BactReRun_CN-CHG_24hr_1; RAW_FILE_NAME(C8-POS)=B0019_XAV_BactReRun_CP-CHG_24hr_1; RAW_FILE_NAME(HILIC-POS)=B0019_XAV_BactReRun_HP-CHG_24hr_1
SUBJECT_SAMPLE_FACTORS           	-	CHG_24hr_2	Sample source:Culture | Species:Unspent media | Media:CHG | Replicate:R2 | Time:24	RAW_FILE_NAME(C18-NEG)=B0020_XAV_BactReRun_CN-CHG_24hr_2; RAW_FILE_NAME(C8-POS)=B0020_XAV_BactReRun_CP-CHG_24hr_2; RAW_FILE_NAME(HILIC-POS)=B0020_XAV_BactReRun_HP-CHG_24hr_2
SUBJECT_SAMPLE_FACTORS           	-	CHG_0hr_3	Sample source:Culture | Species:Unspent media | Media:CHG | Replicate:R3 | Time:0	RAW_FILE_NAME(C18-NEG)=B0021_XAV_BactReRun_CN-CHG_0hr_3; RAW_FILE_NAME(C8-POS)=B0021_XAV_BactReRun_CP-CHG_0hr_3; RAW_FILE_NAME(HILIC-POS)=B0021_XAV_BactReRun_HP-CHG_0hr_3
SUBJECT_SAMPLE_FACTORS           	-	CHG_24hr_3	Sample source:Culture | Species:Unspent media | Media:CHG | Replicate:R3 | Time:24	RAW_FILE_NAME(C18-NEG)=B0022_XAV_BactReRun_CN-CHG_24hr_3; RAW_FILE_NAME(C8-POS)=B0022_XAV_BactReRun_CP-CHG_24hr_3; RAW_FILE_NAME(HILIC-POS)=B0022_XAV_BactReRun_HP-CHG_24hr_3
SUBJECT_SAMPLE_FACTORS           	-	CHG_48hr_3	Sample source:Culture | Species:Unspent media | Media:CHG | Replicate:R3 | Time:48	RAW_FILE_NAME(C18-NEG)=B0023_XAV_BactReRun_CN-CHG_48hr_3; RAW_FILE_NAME(C8-POS)=B0023_XAV_BactReRun_CP-CHG_48hr_3; RAW_FILE_NAME(HILIC-POS)=B0023_XAV_BactReRun_HP-CHG_48hr_3
SUBJECT_SAMPLE_FACTORS           	-	CHG_6hr_1	Sample source:Culture | Species:Unspent media | Media:CHG | Replicate:R1 | Time:6	RAW_FILE_NAME(C18-NEG)=B0024_XAV_BactReRun_CN-CHG_6hr_1; RAW_FILE_NAME(C8-POS)=B0024_XAV_BactReRun_CP-CHG_6hr_1; RAW_FILE_NAME(HILIC-POS)=B0024_XAV_BactReRun_HP-CHG_6hr_1
SUBJECT_SAMPLE_FACTORS           	-	CHG_0hr_2	Sample source:Culture | Species:Unspent media | Media:CHG | Replicate:R2 | Time:0	RAW_FILE_NAME(C18-NEG)=B0025_XAV_BactReRun_CN-CHG_0hr_2; RAW_FILE_NAME(C8-POS)=B0025_XAV_BactReRun_CP-CHG_0hr_2; RAW_FILE_NAME(HILIC-POS)=B0025_XAV_BactReRun_HP-CHG_0hr_2
SUBJECT_SAMPLE_FACTORS           	-	CHG_0hr_1	Sample source:Culture | Species:Unspent media | Media:CHG | Replicate:R1 | Time:0	RAW_FILE_NAME(C18-NEG)=B0026_XAV_BactReRun_CN-CHG_0hr_1; RAW_FILE_NAME(C8-POS)=B0026_XAV_BactReRun_CP-CHG_0hr_1; RAW_FILE_NAME(HILIC-POS)=B0026_XAV_BactReRun_HP-CHG_0hr_1
SUBJECT_SAMPLE_FACTORS           	-	CHG_6hr_2	Sample source:Culture | Species:Unspent media | Media:CHG | Replicate:R2 | Time:6	RAW_FILE_NAME(C18-NEG)=B0027_XAV_BactReRun_CN-CHG_6hr_2; RAW_FILE_NAME(C8-POS)=B0027_XAV_BactReRun_CP-CHG_6hr_2; RAW_FILE_NAME(HILIC-POS)=B0027_XAV_BactReRun_HP-CHG_6hr_2
SUBJECT_SAMPLE_FACTORS           	-	SP_CHG_24hr_2	Sample source:Culture | Species:Streptococcus parasanguinis | Media:CHG | Replicate:R2 | Time:24	RAW_FILE_NAME(C18-NEG)=B0028_XAV_BactReRun_CN-SP_CHG_24hr_2; RAW_FILE_NAME(C8-POS)=B0028_XAV_BactReRun_CP-SP_CHG_24hr_2; RAW_FILE_NAME(HILIC-POS)=B0028_XAV_BactReRun_HP-SP_CHG_24hr_2
SUBJECT_SAMPLE_FACTORS           	-	SP_CHG_0hr_2	Sample source:Culture | Species:Streptococcus parasanguinis | Media:CHG | Replicate:R2 | Time:0	RAW_FILE_NAME(C18-NEG)=B0029_XAV_BactReRun_CN-SP_CHG_0hr_2; RAW_FILE_NAME(C8-POS)=B0029_XAV_BactReRun_CP-SP_CHG_0hr_2; RAW_FILE_NAME(HILIC-POS)=B0029_XAV_BactReRun_HP-SP_CHG_0hr_2
SUBJECT_SAMPLE_FACTORS           	-	SP_CHG_0hr_1	Sample source:Culture | Species:Streptococcus parasanguinis | Media:CHG | Replicate:R1 | Time:0	RAW_FILE_NAME(C18-NEG)=B0030_XAV_BactReRun_CN-SP_CHG_0hr_1; RAW_FILE_NAME(C8-POS)=B0030_XAV_BactReRun_CP-SP_CHG_0hr_1; RAW_FILE_NAME(HILIC-POS)=B0030_XAV_BactReRun_HP-SP_CHG_0hr_1
SUBJECT_SAMPLE_FACTORS           	-	SP_CHG_24hr_1	Sample source:Culture | Species:Streptococcus parasanguinis | Media:CHG | Replicate:R1 | Time:24	RAW_FILE_NAME(C18-NEG)=B0031_XAV_BactReRun_CN-SP_CHG_24hr_1; RAW_FILE_NAME(C8-POS)=B0031_XAV_BactReRun_CP-SP_CHG_24hr_1; RAW_FILE_NAME(HILIC-POS)=B0031_XAV_BactReRun_HP-SP_CHG_24hr_1
SUBJECT_SAMPLE_FACTORS           	-	SP_CHG_6hr_3	Sample source:Culture | Species:Streptococcus parasanguinis | Media:CHG | Replicate:R3 | Time:6	RAW_FILE_NAME(C18-NEG)=B0032_XAV_BactReRun_CN-SP_CHG_6hr_3; RAW_FILE_NAME(C8-POS)=B0032_XAV_BactReRun_CP-SP_CHG_6hr_3; RAW_FILE_NAME(HILIC-POS)=B0032_XAV_BactReRun_HP-SP_CHG_6hr_3
SUBJECT_SAMPLE_FACTORS           	-	SP_CHG_6hr_1	Sample source:Culture | Species:Streptococcus parasanguinis | Media:CHG | Replicate:R1 | Time:6	RAW_FILE_NAME(C18-NEG)=B0033_XAV_BactReRun_CN-SP_CHG_6hr_1; RAW_FILE_NAME(C8-POS)=B0033_XAV_BactReRun_CP-SP_CHG_6hr_1; RAW_FILE_NAME(HILIC-POS)=B0033_XAV_BactReRun_HP-SP_CHG_6hr_1
SUBJECT_SAMPLE_FACTORS           	-	SP_CHG_6hr_2	Sample source:Culture | Species:Streptococcus parasanguinis | Media:CHG | Replicate:R2 | Time:6	RAW_FILE_NAME(C18-NEG)=B0034_XAV_BactReRun_CN-SP_CHG_6hr_2; RAW_FILE_NAME(C8-POS)=B0034_XAV_BactReRun_CP-SP_CHG_6hr_2; RAW_FILE_NAME(HILIC-POS)=B0034_XAV_BactReRun_HP-SP_CHG_6hr_2
SUBJECT_SAMPLE_FACTORS           	-	SP_CHG_48hr_3	Sample source:Culture | Species:Streptococcus parasanguinis | Media:CHG | Replicate:R3 | Time:48	RAW_FILE_NAME(C18-NEG)=B0035_XAV_BactReRun_CN-SP_CHG_48hr_3; RAW_FILE_NAME(C8-POS)=B0035_XAV_BactReRun_CP-SP_CHG_48hr_3; RAW_FILE_NAME(HILIC-POS)=B0035_XAV_BactReRun_HP-SP_CHG_48hr_3
SUBJECT_SAMPLE_FACTORS           	-	SP_CHG_48hr_2	Sample source:Culture | Species:Streptococcus parasanguinis | Media:CHG | Replicate:R2 | Time:48	RAW_FILE_NAME(C18-NEG)=B0036_XAV_BactReRun_CN-SP_CHG_48hr_2; RAW_FILE_NAME(C8-POS)=B0036_XAV_BactReRun_CP-SP_CHG_48hr_2; RAW_FILE_NAME(HILIC-POS)=B0036_XAV_BactReRun_HP-SP_CHG_48hr_2
SUBJECT_SAMPLE_FACTORS           	-	SP_CHG_48hr_1	Sample source:Culture | Species:Streptococcus parasanguinis | Media:CHG | Replicate:R1 | Time:48	RAW_FILE_NAME(C18-NEG)=B0037_XAV_BactReRun_CN-SP_CHG_48hr_1; RAW_FILE_NAME(C8-POS)=B0037_XAV_BactReRun_CP-SP_CHG_48hr_1; RAW_FILE_NAME(HILIC-POS)=B0037_XAV_BactReRun_HP-SP_CHG_48hr_1
SUBJECT_SAMPLE_FACTORS           	-	SP_CHG_0hr_3	Sample source:Culture | Species:Streptococcus parasanguinis | Media:CHG | Replicate:R3 | Time:0	RAW_FILE_NAME(C18-NEG)=B0038_XAV_BactReRun_CN-SP_CHG_0hr_3; RAW_FILE_NAME(C8-POS)=B0038_XAV_BactReRun_CP-SP_CHG_0hr_3; RAW_FILE_NAME(HILIC-POS)=B0038_XAV_BactReRun_HP-SP_CHG_0hr_3
SUBJECT_SAMPLE_FACTORS           	-	SP_CHG_24hr_3	Sample source:Culture | Species:Streptococcus parasanguinis | Media:CHG | Replicate:R3 | Time:24	RAW_FILE_NAME(C18-NEG)=B0039_XAV_BactReRun_CN-SP_CHG_24hr_3; RAW_FILE_NAME(C8-POS)=B0039_XAV_BactReRun_CP-SP_CHG_24hr_3; RAW_FILE_NAME(HILIC-POS)=B0039_XAV_BactReRun_HP-SP_CHG_24hr_3
SUBJECT_SAMPLE_FACTORS           	-	BL_CHG_0hr_1	Sample source:Culture | Species:Bifidobacterium longum | Media:CHG | Replicate:R1 | Time:0	RAW_FILE_NAME(C18-NEG)=B0040_XAV_BactReRun_CN-BL_CHG_0hr_1; RAW_FILE_NAME(C8-POS)=B0040_XAV_BactReRun_CP-BL_CHG_0hr_1; RAW_FILE_NAME(HILIC-POS)=B0040_XAV_BactReRun_HP-BL_CHG_0hr_1
SUBJECT_SAMPLE_FACTORS           	-	BL_CHG_6hr_2-A	Sample source:Culture | Species:Bifidobacterium longum | Media:CHG | Replicate:R2 | Time:6	RAW_FILE_NAME(C18-NEG)=B0041_XAV_BactReRun_CN-BL_CHG_6hr_2-A; RAW_FILE_NAME(C8-POS)=B0041_XAV_BactReRun_CP-BL_CHG_6hr_2-A; RAW_FILE_NAME(HILIC-POS)=B0041_XAV_BactReRun_HP-BL_CHG_6hr_2-A
SUBJECT_SAMPLE_FACTORS           	-	BL_CHG_48hr_3	Sample source:Culture | Species:Bifidobacterium longum | Media:CHG | Replicate:R3 | Time:48	RAW_FILE_NAME(C18-NEG)=B0042_XAV_BactReRun_CN-BL_CHG_48hr_3; RAW_FILE_NAME(C8-POS)=B0042_XAV_BactReRun_CP-BL_CHG_48hr_3; RAW_FILE_NAME(HILIC-POS)=B0042_XAV_BactReRun_HP-BL_CHG_48hr_3
SUBJECT_SAMPLE_FACTORS           	-	BL_CHG_24hr_2	Sample source:Culture | Species:Bifidobacterium longum | Media:CHG | Replicate:R2 | Time:24	RAW_FILE_NAME(C18-NEG)=B0043_XAV_BactReRun_CN-BL_CHG_24hr_2; RAW_FILE_NAME(C8-POS)=B0043_XAV_BactReRun_CP-BL_CHG_24hr_2; RAW_FILE_NAME(HILIC-POS)=B0043_XAV_BactReRun_HP-BL_CHG_24hr_2
SUBJECT_SAMPLE_FACTORS           	-	BL_CHG_6hr_1	Sample source:Culture | Species:Bifidobacterium longum | Media:CHG | Replicate:R1 | Time:6	RAW_FILE_NAME(C18-NEG)=B0044_XAV_BactReRun_CN-BL_CHG_6hr_1; RAW_FILE_NAME(C8-POS)=B0044_XAV_BactReRun_CP-BL_CHG_6hr_1; RAW_FILE_NAME(HILIC-POS)=B0044_XAV_BactReRun_HP-BL_CHG_6hr_1
SUBJECT_SAMPLE_FACTORS           	-	BL_CHG_24hr_3	Sample source:Culture | Species:Bifidobacterium longum | Media:CHG | Replicate:R3 | Time:24	RAW_FILE_NAME(C18-NEG)=B0045_XAV_BactReRun_CN-BL_CHG_24hr_3; RAW_FILE_NAME(C8-POS)=B0045_XAV_BactReRun_CP-BL_CHG_24hr_3; RAW_FILE_NAME(HILIC-POS)=B0045_XAV_BactReRun_HP-BL_CHG_24hr_3
SUBJECT_SAMPLE_FACTORS           	-	BL_CHG_6hr_3	Sample source:Culture | Species:Bifidobacterium longum | Media:CHG | Replicate:R3 | Time:6	RAW_FILE_NAME(C18-NEG)=B0046_XAV_BactReRun_CN-BL_CHG_6hr_3; RAW_FILE_NAME(C8-POS)=B0046_XAV_BactReRun_CP-BL_CHG_6hr_3; RAW_FILE_NAME(HILIC-POS)=B0046_XAV_BactReRun_HP-BL_CHG_6hr_3
SUBJECT_SAMPLE_FACTORS           	-	BL_CHG_48hr_2	Sample source:Culture | Species:Bifidobacterium longum | Media:CHG | Replicate:R2 | Time:48	RAW_FILE_NAME(C18-NEG)=B0047_XAV_BactReRun_CN-BL_CHG_48hr_2; RAW_FILE_NAME(C8-POS)=B0047_XAV_BactReRun_CP-BL_CHG_48hr_2; RAW_FILE_NAME(HILIC-POS)=B0047_XAV_BactReRun_HP-BL_CHG_48hr_2
SUBJECT_SAMPLE_FACTORS           	-	BL_CHG_0hr_2	Sample source:Culture | Species:Bifidobacterium longum | Media:CHG | Replicate:R2 | Time:0	RAW_FILE_NAME(C18-NEG)=B0048_XAV_BactReRun_CN-BL_CHG_0hr_2; RAW_FILE_NAME(C8-POS)=B0048_XAV_BactReRun_CP-BL_CHG_0hr_2; RAW_FILE_NAME(HILIC-POS)=B0048_XAV_BactReRun_HP-BL_CHG_0hr_2
SUBJECT_SAMPLE_FACTORS           	-	BL_CHG_24hr_1	Sample source:Culture | Species:Bifidobacterium longum | Media:CHG | Replicate:R1 | Time:24	RAW_FILE_NAME(C18-NEG)=B0049_XAV_BactReRun_CN-BL_CHG_24hr_1; RAW_FILE_NAME(C8-POS)=B0049_XAV_BactReRun_CP-BL_CHG_24hr_1; RAW_FILE_NAME(HILIC-POS)=B0049_XAV_BactReRun_HP-BL_CHG_24hr_1
SUBJECT_SAMPLE_FACTORS           	-	BL_CHG_48hr_1	Sample source:Culture | Species:Bifidobacterium longum | Media:CHG | Replicate:R1 | Time:48	RAW_FILE_NAME(C18-NEG)=B0050_XAV_BactReRun_CN-BL_CHG_48hr_1; RAW_FILE_NAME(C8-POS)=B0050_XAV_BactReRun_CP-BL_CHG_48hr_1; RAW_FILE_NAME(HILIC-POS)=B0050_XAV_BactReRun_HP-BL_CHG_48hr_1
SUBJECT_SAMPLE_FACTORS           	-	BL_CHG_0hr_3	Sample source:Culture | Species:Bifidobacterium longum | Media:CHG | Replicate:R3 | Time:0	RAW_FILE_NAME(C18-NEG)=B0051_XAV_BactReRun_CN-BL_CHG_0hr_3; RAW_FILE_NAME(C8-POS)=B0051_XAV_BactReRun_CP-BL_CHG_0hr_3; RAW_FILE_NAME(HILIC-POS)=B0051_XAV_BactReRun_HP-BL_CHG_0hr_3
SUBJECT_SAMPLE_FACTORS           	-	CI_CHG_24hr_1	Sample source:Culture | Species:Clostridium innocuum | Media:CHG | Replicate:R1 | Time:24	RAW_FILE_NAME(C18-NEG)=B0052_XAV_BactReRun_CN-CI_CHG_24hr_1; RAW_FILE_NAME(C8-POS)=B0052_XAV_BactReRun_CP-CI_CHG_24hr_1; RAW_FILE_NAME(HILIC-POS)=B0052_XAV_BactReRun_HP-CI_CHG_24hr_1
SUBJECT_SAMPLE_FACTORS           	-	CI_CHG_48hr_2	Sample source:Culture | Species:Clostridium innocuum | Media:CHG | Replicate:R2 | Time:48	RAW_FILE_NAME(C18-NEG)=B0053_XAV_BactReRun_CN-CI_CHG_48hr_2; RAW_FILE_NAME(C8-POS)=B0053_XAV_BactReRun_CP-CI_CHG_48hr_2; RAW_FILE_NAME(HILIC-POS)=B0053_XAV_BactReRun_HP-CI_CHG_48hr_2
SUBJECT_SAMPLE_FACTORS           	-	CI_CHG_48hr_1	Sample source:Culture | Species:Clostridium innocuum | Media:CHG | Replicate:R1 | Time:48	RAW_FILE_NAME(C18-NEG)=B0054_XAV_BactReRun_CN-CI_CHG_48hr_1; RAW_FILE_NAME(C8-POS)=B0054_XAV_BactReRun_CP-CI_CHG_48hr_1; RAW_FILE_NAME(HILIC-POS)=B0054_XAV_BactReRun_HP-CI_CHG_48hr_1
SUBJECT_SAMPLE_FACTORS           	-	CI_CHG_6hr_3	Sample source:Culture | Species:Clostridium innocuum | Media:CHG | Replicate:R3 | Time:6	RAW_FILE_NAME(C18-NEG)=B0055_XAV_BactReRun_CN-CI_CHG_6hr_3; RAW_FILE_NAME(C8-POS)=B0055_XAV_BactReRun_CP-CI_CHG_6hr_3; RAW_FILE_NAME(HILIC-POS)=B0055_XAV_BactReRun_HP-CI_CHG_6hr_3
SUBJECT_SAMPLE_FACTORS           	-	CI_CHG_48hr_3	Sample source:Culture | Species:Clostridium innocuum | Media:CHG | Replicate:R3 | Time:48	RAW_FILE_NAME(C18-NEG)=B0056_XAV_BactReRun_CN-CI_CHG_48hr_3; RAW_FILE_NAME(C8-POS)=B0056_XAV_BactReRun_CP-CI_CHG_48hr_3; RAW_FILE_NAME(HILIC-POS)=B0056_XAV_BactReRun_HP-CI_CHG_48hr_3
SUBJECT_SAMPLE_FACTORS           	-	CI_CHG_24hr_2	Sample source:Culture | Species:Clostridium innocuum | Media:CHG | Replicate:R2 | Time:24	RAW_FILE_NAME(C18-NEG)=B0057_XAV_BactReRun_CN-CI_CHG_24hr_2; RAW_FILE_NAME(C8-POS)=B0057_XAV_BactReRun_CP-CI_CHG_24hr_2; RAW_FILE_NAME(HILIC-POS)=B0057_XAV_BactReRun_HP-CI_CHG_24hr_2
SUBJECT_SAMPLE_FACTORS           	-	CI_CHG_6hr_1	Sample source:Culture | Species:Clostridium innocuum | Media:CHG | Replicate:R1 | Time:6	RAW_FILE_NAME(C18-NEG)=B0058_XAV_BactReRun_CN-CI_CHG_6hr_1; RAW_FILE_NAME(C8-POS)=B0058_XAV_BactReRun_CP-CI_CHG_6hr_1; RAW_FILE_NAME(HILIC-POS)=B0058_XAV_BactReRun_HP-CI_CHG_6hr_1
SUBJECT_SAMPLE_FACTORS           	-	CI_CHG_24hr_3	Sample source:Culture | Species:Clostridium innocuum | Media:CHG | Replicate:R3 | Time:24	RAW_FILE_NAME(C18-NEG)=B0059_XAV_BactReRun_CN-CI_CHG_24hr_3; RAW_FILE_NAME(C8-POS)=B0059_XAV_BactReRun_CP-CI_CHG_24hr_3; RAW_FILE_NAME(HILIC-POS)=B0059_XAV_BactReRun_HP-CI_CHG_24hr_3
SUBJECT_SAMPLE_FACTORS           	-	CI_CHG_0hr_2	Sample source:Culture | Species:Clostridium innocuum | Media:CHG | Replicate:R2 | Time:0	RAW_FILE_NAME(C18-NEG)=B0060_XAV_BactReRun_CN-CI_CHG_0hr_2; RAW_FILE_NAME(C8-POS)=B0060_XAV_BactReRun_CP-CI_CHG_0hr_2; RAW_FILE_NAME(HILIC-POS)=B0060_XAV_BactReRun_HP-CI_CHG_0hr_2
SUBJECT_SAMPLE_FACTORS           	-	CI_CHG_0hr_3	Sample source:Culture | Species:Clostridium innocuum | Media:CHG | Replicate:R3 | Time:0	RAW_FILE_NAME(C18-NEG)=B0061_XAV_BactReRun_CN-CI_CHG_0hr_3; RAW_FILE_NAME(C8-POS)=B0061_XAV_BactReRun_CP-CI_CHG_0hr_3; RAW_FILE_NAME(HILIC-POS)=B0061_XAV_BactReRun_HP-CI_CHG_0hr_3
SUBJECT_SAMPLE_FACTORS           	-	CI_CHG_6hr_2	Sample source:Culture | Species:Clostridium innocuum | Media:CHG | Replicate:R2 | Time:6	RAW_FILE_NAME(C18-NEG)=B0062_XAV_BactReRun_CN-CI_CHG_6hr_2; RAW_FILE_NAME(C8-POS)=B0062_XAV_BactReRun_CP-CI_CHG_6hr_2; RAW_FILE_NAME(HILIC-POS)=B0062_XAV_BactReRun_HP-CI_CHG_6hr_2
SUBJECT_SAMPLE_FACTORS           	-	CI_CHG_0hr_1	Sample source:Culture | Species:Clostridium innocuum | Media:CHG | Replicate:R1 | Time:0	RAW_FILE_NAME(C18-NEG)=B0063_XAV_BactReRun_CN-CI_CHG_0hr_1; RAW_FILE_NAME(C8-POS)=B0063_XAV_BactReRun_CP-CI_CHG_0hr_1; RAW_FILE_NAME(HILIC-POS)=B0063_XAV_BactReRun_HP-CI_CHG_0hr_1
SUBJECT_SAMPLE_FACTORS           	-	EC_CHG_24_2	Sample source:Culture | Species:Escherichia coli BL21(DE3) | Media:CHG | Replicate:R2 | Time:24	RAW_FILE_NAME(C18-NEG)=B0064_XAV_BactReRun_CN-EC_CHG_24_2; RAW_FILE_NAME(C8-POS)=B0064_XAV_BactReRun_CP-EC_CHG_24_2; RAW_FILE_NAME(HILIC-POS)=B0064_XAV_BactReRun_HP-EC_CHG_24_2
SUBJECT_SAMPLE_FACTORS           	-	EC_CHG_24_1	Sample source:Culture | Species:Escherichia coli BL21(DE3) | Media:CHG | Replicate:R1 | Time:24	RAW_FILE_NAME(C18-NEG)=B0065_XAV_BactReRun_CN-EC_CHG_24_1; RAW_FILE_NAME(C8-POS)=B0065_XAV_BactReRun_CP-EC_CHG_24_1; RAW_FILE_NAME(HILIC-POS)=B0065_XAV_BactReRun_HP-EC_CHG_24_1
SUBJECT_SAMPLE_FACTORS           	-	EC_CHG_24_3	Sample source:Culture | Species:Escherichia coli BL21(DE3) | Media:CHG | Replicate:R3 | Time:24	RAW_FILE_NAME(C18-NEG)=B0066_XAV_BactReRun_CN-EC_CHG_24_3; RAW_FILE_NAME(C8-POS)=B0066_XAV_BactReRun_CP-EC_CHG_24_3; RAW_FILE_NAME(HILIC-POS)=B0066_XAV_BactReRun_HP-EC_CHG_24_3
SUBJECT_SAMPLE_FACTORS           	-	CI_Gifu_48hr_3	Sample source:Culture | Species:Clostridium innocuum | Media:Gifu | Replicate:R3 | Time:48	RAW_FILE_NAME(C18-NEG)=B0077_XAV_BactReRun_CN-CI_Gifu_48hr_3; RAW_FILE_NAME(C8-POS)=B0077_XAV_BactReRun_CP-CI_Gifu_48hr_3; RAW_FILE_NAME(HILIC-POS)=B0077_XAV_BactReRun_HP-CI_Gifu_48hr_3
SUBJECT_SAMPLE_FACTORS           	-	CI_Gifu_24hr_2	Sample source:Culture | Species:Clostridium innocuum | Media:Gifu | Replicate:R2 | Time:24	RAW_FILE_NAME(C18-NEG)=B0078_XAV_BactReRun_CN-CI_Gifu_24hr_2; RAW_FILE_NAME(C8-POS)=B0078_XAV_BactReRun_CP-CI_Gifu_24hr_2; RAW_FILE_NAME(HILIC-POS)=B0078_XAV_BactReRun_HP-CI_Gifu_24hr_2
SUBJECT_SAMPLE_FACTORS           	-	CI_Gifu_0hr_2	Sample source:Culture | Species:Clostridium innocuum | Media:Gifu | Replicate:R2 | Time:0	RAW_FILE_NAME(C18-NEG)=B0079_XAV_BactReRun_CN-CI_Gifu_0hr_2; RAW_FILE_NAME(C8-POS)=B0079_XAV_BactReRun_CP-CI_Gifu_0hr_2; RAW_FILE_NAME(HILIC-POS)=B0079_XAV_BactReRun_HP-CI_Gifu_0hr_2
SUBJECT_SAMPLE_FACTORS           	-	CI_Gifu_0hr_3	Sample source:Culture | Species:Clostridium innocuum | Media:Gifu | Replicate:R3 | Time:0	RAW_FILE_NAME(C18-NEG)=B0080_XAV_BactReRun_CN-CI_Gifu_0hr_3; RAW_FILE_NAME(C8-POS)=B0080_XAV_BactReRun_CP-CI_Gifu_0hr_3; RAW_FILE_NAME(HILIC-POS)=B0080_XAV_BactReRun_HP-CI_Gifu_0hr_3
SUBJECT_SAMPLE_FACTORS           	-	CI_Gifu_0hr_1	Sample source:Culture | Species:Clostridium innocuum | Media:Gifu | Replicate:R1 | Time:0	RAW_FILE_NAME(C18-NEG)=B0081_XAV_BactReRun_CN-CI_Gifu_0hr_1; RAW_FILE_NAME(C8-POS)=B0081_XAV_BactReRun_CP-CI_Gifu_0hr_1; RAW_FILE_NAME(HILIC-POS)=B0081_XAV_BactReRun_HP-CI_Gifu_0hr_1
SUBJECT_SAMPLE_FACTORS           	-	CI_Gifu_24hr_3	Sample source:Culture | Species:Clostridium innocuum | Media:Gifu | Replicate:R3 | Time:24	RAW_FILE_NAME(C18-NEG)=B0082_XAV_BactReRun_CN-CI_Gifu_24hr_3; RAW_FILE_NAME(C8-POS)=B0082_XAV_BactReRun_CP-CI_Gifu_24hr_3; RAW_FILE_NAME(HILIC-POS)=B0082_XAV_BactReRun_HP-CI_Gifu_24hr_3
SUBJECT_SAMPLE_FACTORS           	-	CI_Gifu_48hr_2	Sample source:Culture | Species:Clostridium innocuum | Media:Gifu | Replicate:R2 | Time:48	RAW_FILE_NAME(C18-NEG)=B0083_XAV_BactReRun_CN-CI_Gifu_48hr_2; RAW_FILE_NAME(C8-POS)=B0083_XAV_BactReRun_CP-CI_Gifu_48hr_2; RAW_FILE_NAME(HILIC-POS)=B0083_XAV_BactReRun_HP-CI_Gifu_48hr_2
SUBJECT_SAMPLE_FACTORS           	-	CI_Gifu_6hr_1	Sample source:Culture | Species:Clostridium innocuum | Media:Gifu | Replicate:R1 | Time:6	RAW_FILE_NAME(C18-NEG)=B0084_XAV_BactReRun_CN-CI_Gifu_6hr_1; RAW_FILE_NAME(C8-POS)=B0084_XAV_BactReRun_CP-CI_Gifu_6hr_1; RAW_FILE_NAME(HILIC-POS)=B0084_XAV_BactReRun_HP-CI_Gifu_6hr_1
SUBJECT_SAMPLE_FACTORS           	-	CI_Gifu_48hr_1	Sample source:Culture | Species:Clostridium innocuum | Media:Gifu | Replicate:R1 | Time:48	RAW_FILE_NAME(C18-NEG)=B0085_XAV_BactReRun_CN-CI_Gifu_48hr_1; RAW_FILE_NAME(C8-POS)=B0085_XAV_BactReRun_CP-CI_Gifu_48hr_1; RAW_FILE_NAME(HILIC-POS)=B0085_XAV_BactReRun_HP-CI_Gifu_48hr_1
SUBJECT_SAMPLE_FACTORS           	-	CI_Gifu_6hr_3	Sample source:Culture | Species:Clostridium innocuum | Media:Gifu | Replicate:R3 | Time:6	RAW_FILE_NAME(C18-NEG)=B0086_XAV_BactReRun_CN-CI_Gifu_6hr_3; RAW_FILE_NAME(C8-POS)=B0086_XAV_BactReRun_CP-CI_Gifu_6hr_3; RAW_FILE_NAME(HILIC-POS)=B0086_XAV_BactReRun_HP-CI_Gifu_6hr_3
SUBJECT_SAMPLE_FACTORS           	-	CI_Gifu_6hr_2	Sample source:Culture | Species:Clostridium innocuum | Media:Gifu | Replicate:R2 | Time:6	RAW_FILE_NAME(C18-NEG)=B0087_XAV_BactReRun_CN-CI_Gifu_6hr_2; RAW_FILE_NAME(C8-POS)=B0087_XAV_BactReRun_CP-CI_Gifu_6hr_2; RAW_FILE_NAME(HILIC-POS)=B0087_XAV_BactReRun_HP-CI_Gifu_6hr_2
SUBJECT_SAMPLE_FACTORS           	-	CI_Gifu_24hr_1	Sample source:Culture | Species:Clostridium innocuum | Media:Gifu | Replicate:R1 | Time:24	RAW_FILE_NAME(C18-NEG)=B0088_XAV_BactReRun_CN-CI_Gifu_24hr_1; RAW_FILE_NAME(C8-POS)=B0088_XAV_BactReRun_CP-CI_Gifu_24hr_1; RAW_FILE_NAME(HILIC-POS)=B0088_XAV_BactReRun_HP-CI_Gifu_24hr_1
SUBJECT_SAMPLE_FACTORS           	-	SI_Gifu_6hr_3	Sample source:Culture | Species:Streptococcus infantis | Media:Gifu | Replicate:R3 | Time:6	RAW_FILE_NAME(C18-NEG)=B0089_XAV_BactReRun_CN-SI_Gifu_6hr_3; RAW_FILE_NAME(C8-POS)=B0089_XAV_BactReRun_CP-SI_Gifu_6hr_3; RAW_FILE_NAME(HILIC-POS)=B0089_XAV_BactReRun_HP-SI_Gifu_6hr_3
SUBJECT_SAMPLE_FACTORS           	-	SI_Gifu_48hr_1	Sample source:Culture | Species:Streptococcus infantis | Media:Gifu | Replicate:R1 | Time:48	RAW_FILE_NAME(C18-NEG)=B0091_XAV_BactReRun_CN-SI_Gifu_48hr_1; RAW_FILE_NAME(C8-POS)=B0091_XAV_BactReRun_CP-SI_Gifu_48hr_1; RAW_FILE_NAME(HILIC-POS)=B0091_XAV_BactReRun_HP-SI_Gifu_48hr_1
SUBJECT_SAMPLE_FACTORS           	-	SI_Gifu_0hr_1	Sample source:Culture | Species:Streptococcus infantis | Media:Gifu | Replicate:R1 | Time:0	RAW_FILE_NAME(C18-NEG)=B0092_XAV_BactReRun_CN-SI_Gifu_0hr_1; RAW_FILE_NAME(C8-POS)=B0092_XAV_BactReRun_CP-SI_Gifu_0hr_1; RAW_FILE_NAME(HILIC-POS)=B0092_XAV_BactReRun_HP-SI_Gifu_0hr_1
SUBJECT_SAMPLE_FACTORS           	-	SI_Gifu_0hr_3	Sample source:Culture | Species:Streptococcus infantis | Media:Gifu | Replicate:R3 | Time:0	RAW_FILE_NAME(C18-NEG)=B0093_XAV_BactReRun_CN-SI_Gifu_0hr_3; RAW_FILE_NAME(C8-POS)=B0093_XAV_BactReRun_CP-SI_Gifu_0hr_3; RAW_FILE_NAME(HILIC-POS)=B0093_XAV_BactReRun_HP-SI_Gifu_0hr_3
SUBJECT_SAMPLE_FACTORS           	-	SI_Gifu_48hr_3	Sample source:Culture | Species:Streptococcus infantis | Media:Gifu | Replicate:R3 | Time:48	RAW_FILE_NAME(C18-NEG)=B0094_XAV_BactReRun_CN-SI_Gifu_48hr_3; RAW_FILE_NAME(C8-POS)=B0094_XAV_BactReRun_CP-SI_Gifu_48hr_3; RAW_FILE_NAME(HILIC-POS)=B0094_XAV_BactReRun_HP-SI_Gifu_48hr_3
SUBJECT_SAMPLE_FACTORS           	-	SI_Gifu_0hr_2	Sample source:Culture | Species:Streptococcus infantis | Media:Gifu | Replicate:R2 | Time:0	RAW_FILE_NAME(C18-NEG)=B0095_XAV_BactReRun_CN-SI_Gifu_0hr_2; RAW_FILE_NAME(C8-POS)=B0095_XAV_BactReRun_CP-SI_Gifu_0hr_2; RAW_FILE_NAME(HILIC-POS)=B0095_XAV_BactReRun_HP-SI_Gifu_0hr_2
SUBJECT_SAMPLE_FACTORS           	-	SI_Gifu_24hr_3	Sample source:Culture | Species:Streptococcus infantis | Media:Gifu | Replicate:R3 | Time:24	RAW_FILE_NAME(C18-NEG)=B0096_XAV_BactReRun_CN-SI_Gifu_24hr_3; RAW_FILE_NAME(C8-POS)=B0096_XAV_BactReRun_CP-SI_Gifu_24hr_3; RAW_FILE_NAME(HILIC-POS)=B0096_XAV_BactReRun_HP-SI_Gifu_24hr_3
SUBJECT_SAMPLE_FACTORS           	-	SI_Gifu_6hr_1	Sample source:Culture | Species:Streptococcus infantis | Media:Gifu | Replicate:R1 | Time:6	RAW_FILE_NAME(C18-NEG)=B0097_XAV_BactReRun_CN-SI_Gifu_6hr_1; RAW_FILE_NAME(C8-POS)=B0097_XAV_BactReRun_CP-SI_Gifu_6hr_1; RAW_FILE_NAME(HILIC-POS)=B0097_XAV_BactReRun_HP-SI_Gifu_6hr_1
SUBJECT_SAMPLE_FACTORS           	-	SI_Gifu_48hr_2	Sample source:Culture | Species:Streptococcus infantis | Media:Gifu | Replicate:R2 | Time:48	RAW_FILE_NAME(C18-NEG)=B0098_XAV_BactReRun_CN-SI_Gifu_48hr_2; RAW_FILE_NAME(C8-POS)=B0098_XAV_BactReRun_CP-SI_Gifu_48hr_2; RAW_FILE_NAME(HILIC-POS)=B0098_XAV_BactReRun_HP-SI_Gifu_48hr_2
SUBJECT_SAMPLE_FACTORS           	-	SI_Gifu_24hr_1	Sample source:Culture | Species:Streptococcus infantis | Media:Gifu | Replicate:R1 | Time:24	RAW_FILE_NAME(C18-NEG)=B0099_XAV_BactReRun_CN-SI_Gifu_24hr_1; RAW_FILE_NAME(C8-POS)=B0099_XAV_BactReRun_CP-SI_Gifu_24hr_1; RAW_FILE_NAME(HILIC-POS)=B0099_XAV_BactReRun_HP-SI_Gifu_24hr_1
SUBJECT_SAMPLE_FACTORS           	-	SI_Gifu_24hr_2	Sample source:Culture | Species:Streptococcus infantis | Media:Gifu | Replicate:R2 | Time:24	RAW_FILE_NAME(C18-NEG)=B0100_XAV_BactReRun_CN-SI_Gifu_24hr_2; RAW_FILE_NAME(C8-POS)=B0100_XAV_BactReRun_CP-SI_Gifu_24hr_2; RAW_FILE_NAME(HILIC-POS)=B0100_XAV_BactReRun_HP-SI_Gifu_24hr_2
SUBJECT_SAMPLE_FACTORS           	-	Gifu_0hr_3	Sample source:Culture | Species:NA | Media:Gifu | Replicate:R3 | Time:0	RAW_FILE_NAME(C18-NEG)=B0101_XAV_BactReRun_CN-Gifu_0hr_3; RAW_FILE_NAME(C8-POS)=B0101_XAV_BactReRun_CP-Gifu_0hr_3; RAW_FILE_NAME(HILIC-POS)=B0101_XAV_BactReRun_HP-Gifu_0hr_3
SUBJECT_SAMPLE_FACTORS           	-	Gifu_6hr_1	Sample source:Culture | Species:NA | Media:Gifu | Replicate:R1 | Time:6	RAW_FILE_NAME(C18-NEG)=B0102_XAV_BactReRun_CN-Gifu_6hr_1; RAW_FILE_NAME(C8-POS)=B0102_XAV_BactReRun_CP-Gifu_6hr_1; RAW_FILE_NAME(HILIC-POS)=B0102_XAV_BactReRun_HP-Gifu_6hr_1
SUBJECT_SAMPLE_FACTORS           	-	Gifu_0hr_1	Sample source:Culture | Species:NA | Media:Gifu | Replicate:R1 | Time:0	RAW_FILE_NAME(C18-NEG)=B0103_XAV_BactReRun_CN-Gifu_0hr_1; RAW_FILE_NAME(C8-POS)=B0103_XAV_BactReRun_CP-Gifu_0hr_1; RAW_FILE_NAME(HILIC-POS)=B0103_XAV_BactReRun_HP-Gifu_0hr_1
SUBJECT_SAMPLE_FACTORS           	-	Gifu_6hr_3	Sample source:Culture | Species:NA | Media:Gifu | Replicate:R3 | Time:6	RAW_FILE_NAME(C18-NEG)=B0104_XAV_BactReRun_CN-Gifu_6hr_3; RAW_FILE_NAME(C8-POS)=B0104_XAV_BactReRun_CP-Gifu_6hr_3; RAW_FILE_NAME(HILIC-POS)=B0104_XAV_BactReRun_HP-Gifu_6hr_3
SUBJECT_SAMPLE_FACTORS           	-	Gifu_24hr_2	Sample source:Culture | Species:NA | Media:Gifu | Replicate:R2 | Time:24	RAW_FILE_NAME(C18-NEG)=B0105_XAV_BactReRun_CN-Gifu_24hr_2; RAW_FILE_NAME(C8-POS)=B0105_XAV_BactReRun_CP-Gifu_24hr_2; RAW_FILE_NAME(HILIC-POS)=B0105_XAV_BactReRun_HP-Gifu_24hr_2
SUBJECT_SAMPLE_FACTORS           	-	Gifu_48hr_2	Sample source:Culture | Species:NA | Media:Gifu | Replicate:R2 | Time:48	RAW_FILE_NAME(C18-NEG)=B0106_XAV_BactReRun_CN-Gifu_48hr_2; RAW_FILE_NAME(C8-POS)=B0106_XAV_BactReRun_CP-Gifu_48hr_2; RAW_FILE_NAME(HILIC-POS)=B0106_XAV_BactReRun_HP-Gifu_48hr_2
SUBJECT_SAMPLE_FACTORS           	-	Gifu_48hr_3	Sample source:Culture | Species:NA | Media:Gifu | Replicate:R3 | Time:48	RAW_FILE_NAME(C18-NEG)=B0107_XAV_BactReRun_CN-Gifu_48hr_3; RAW_FILE_NAME(C8-POS)=B0107_XAV_BactReRun_CP-Gifu_48hr_3; RAW_FILE_NAME(HILIC-POS)=B0107_XAV_BactReRun_HP-Gifu_48hr_3
SUBJECT_SAMPLE_FACTORS           	-	Gifu_24hr_3	Sample source:Culture | Species:NA | Media:Gifu | Replicate:R3 | Time:24	RAW_FILE_NAME(C18-NEG)=B0108_XAV_BactReRun_CN-Gifu_24hr_3; RAW_FILE_NAME(C8-POS)=B0108_XAV_BactReRun_CP-Gifu_24hr_3; RAW_FILE_NAME(HILIC-POS)=B0108_XAV_BactReRun_HP-Gifu_24hr_3
SUBJECT_SAMPLE_FACTORS           	-	Gifu_48hr_1	Sample source:Culture | Species:NA | Media:Gifu | Replicate:R1 | Time:48	RAW_FILE_NAME(C18-NEG)=B0109_XAV_BactReRun_CN-Gifu_48hr_1; RAW_FILE_NAME(C8-POS)=B0109_XAV_BactReRun_CP-Gifu_48hr_1; RAW_FILE_NAME(HILIC-POS)=B0109_XAV_BactReRun_HP-Gifu_48hr_1
SUBJECT_SAMPLE_FACTORS           	-	Gifu_24hr_1	Sample source:Culture | Species:NA | Media:Gifu | Replicate:R1 | Time:24	RAW_FILE_NAME(C18-NEG)=B0110_XAV_BactReRun_CN-Gifu_24hr_1; RAW_FILE_NAME(C8-POS)=B0110_XAV_BactReRun_CP-Gifu_24hr_1; RAW_FILE_NAME(HILIC-POS)=B0110_XAV_BactReRun_HP-Gifu_24hr_1
SUBJECT_SAMPLE_FACTORS           	-	Gifu_0hr_2	Sample source:Culture | Species:NA | Media:Gifu | Replicate:R2 | Time:0	RAW_FILE_NAME(C18-NEG)=B0111_XAV_BactReRun_CN-Gifu_0hr_2; RAW_FILE_NAME(C8-POS)=B0111_XAV_BactReRun_CP-Gifu_0hr_2; RAW_FILE_NAME(HILIC-POS)=B0111_XAV_BactReRun_HP-Gifu_0hr_2
SUBJECT_SAMPLE_FACTORS           	-	Gifu_6hr_2	Sample source:Culture | Species:NA | Media:Gifu | Replicate:R2 | Time:6	RAW_FILE_NAME(C18-NEG)=B0112_XAV_BactReRun_CN-Gifu_6hr_2; RAW_FILE_NAME(C8-POS)=B0112_XAV_BactReRun_CP-Gifu_6hr_2; RAW_FILE_NAME(HILIC-POS)=B0112_XAV_BactReRun_HP-Gifu_6hr_2
SUBJECT_SAMPLE_FACTORS           	-	SP_Gifu_48hr_2	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Gifu | Replicate:R2 | Time:48	RAW_FILE_NAME(C18-NEG)=B0113_XAV_BactReRun_CN-SP_Gifu_48hr_2; RAW_FILE_NAME(C8-POS)=B0113_XAV_BactReRun_CP-SP_Gifu_48hr_2; RAW_FILE_NAME(HILIC-POS)=B0113_XAV_BactReRun_HP-SP_Gifu_48hr_2
SUBJECT_SAMPLE_FACTORS           	-	SP_Gifu_48hr_3	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Gifu | Replicate:R3 | Time:48	RAW_FILE_NAME(C18-NEG)=B0114_XAV_BactReRun_CN-SP_Gifu_48hr_3; RAW_FILE_NAME(C8-POS)=B0114_XAV_BactReRun_CP-SP_Gifu_48hr_3; RAW_FILE_NAME(HILIC-POS)=B0114_XAV_BactReRun_HP-SP_Gifu_48hr_3
SUBJECT_SAMPLE_FACTORS           	-	SP_Gifu_24hr_3	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Gifu | Replicate:R3 | Time:24	RAW_FILE_NAME(C18-NEG)=B0115_XAV_BactReRun_CN-SP_Gifu_24hr_3; RAW_FILE_NAME(C8-POS)=B0115_XAV_BactReRun_CP-SP_Gifu_24hr_3; RAW_FILE_NAME(HILIC-POS)=B0115_XAV_BactReRun_HP-SP_Gifu_24hr_3
SUBJECT_SAMPLE_FACTORS           	-	SP_Gifu_0hr_1	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Gifu | Replicate:R1 | Time:0	RAW_FILE_NAME(C18-NEG)=B0116_XAV_BactReRun_CN-SP_Gifu_0hr_1; RAW_FILE_NAME(C8-POS)=B0116_XAV_BactReRun_CP-SP_Gifu_0hr_1; RAW_FILE_NAME(HILIC-POS)=B0116_XAV_BactReRun_HP-SP_Gifu_0hr_1
SUBJECT_SAMPLE_FACTORS           	-	SP_Gifu_6hr_1	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Gifu | Replicate:R1 | Time:6	RAW_FILE_NAME(C18-NEG)=B0117_XAV_BactReRun_CN-SP_Gifu_6hr_1; RAW_FILE_NAME(C8-POS)=B0117_XAV_BactReRun_CP-SP_Gifu_6hr_1; RAW_FILE_NAME(HILIC-POS)=B0117_XAV_BactReRun_HP-SP_Gifu_6hr_1
SUBJECT_SAMPLE_FACTORS           	-	SP_Gifu_6hr_3	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Gifu | Replicate:R3 | Time:6	RAW_FILE_NAME(C18-NEG)=B0118_XAV_BactReRun_CN-SP_Gifu_6hr_3; RAW_FILE_NAME(C8-POS)=B0118_XAV_BactReRun_CP-SP_Gifu_6hr_3; RAW_FILE_NAME(HILIC-POS)=B0118_XAV_BactReRun_HP-SP_Gifu_6hr_3
SUBJECT_SAMPLE_FACTORS           	-	SP_Gifu_24hr_2	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Gifu | Replicate:R2 | Time:24	RAW_FILE_NAME(C18-NEG)=B0119_XAV_BactReRun_CN-SP_Gifu_24hr_2; RAW_FILE_NAME(C8-POS)=B0119_XAV_BactReRun_CP-SP_Gifu_24hr_2; RAW_FILE_NAME(HILIC-POS)=B0119_XAV_BactReRun_HP-SP_Gifu_24hr_2
SUBJECT_SAMPLE_FACTORS           	-	SP_Gifu_24hr_1	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Gifu | Replicate:R1 | Time:24	RAW_FILE_NAME(C18-NEG)=B0120_XAV_BactReRun_CN-SP_Gifu_24hr_1; RAW_FILE_NAME(C8-POS)=B0120_XAV_BactReRun_CP-SP_Gifu_24hr_1; RAW_FILE_NAME(HILIC-POS)=B0120_XAV_BactReRun_HP-SP_Gifu_24hr_1
SUBJECT_SAMPLE_FACTORS           	-	SP_Gifu_6hr_2	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Gifu | Replicate:R2 | Time:6	RAW_FILE_NAME(C18-NEG)=B0121_XAV_BactReRun_CN-SP_Gifu_6hr_2; RAW_FILE_NAME(C8-POS)=B0121_XAV_BactReRun_CP-SP_Gifu_6hr_2; RAW_FILE_NAME(HILIC-POS)=B0121_XAV_BactReRun_HP-SP_Gifu_6hr_2
SUBJECT_SAMPLE_FACTORS           	-	SP_Gifu_0hr_3	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Gifu | Replicate:R3 | Time:0	RAW_FILE_NAME(C18-NEG)=B0122_XAV_BactReRun_CN-SP_Gifu_0hr_3; RAW_FILE_NAME(C8-POS)=B0122_XAV_BactReRun_CP-SP_Gifu_0hr_3; RAW_FILE_NAME(HILIC-POS)=B0122_XAV_BactReRun_HP-SP_Gifu_0hr_3
SUBJECT_SAMPLE_FACTORS           	-	SP_Gifu_0hr_2	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Gifu | Replicate:R2 | Time:0	RAW_FILE_NAME(C18-NEG)=B0123_XAV_BactReRun_CN-SP_Gifu_0hr_2; RAW_FILE_NAME(C8-POS)=B0123_XAV_BactReRun_CP-SP_Gifu_0hr_2; RAW_FILE_NAME(HILIC-POS)=B0123_XAV_BactReRun_HP-SP_Gifu_0hr_2
SUBJECT_SAMPLE_FACTORS           	-	SP_Gifu_48hr_1	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Gifu | Replicate:R1 | Time:48	RAW_FILE_NAME(C18-NEG)=B0124_XAV_BactReRun_CN-SP_Gifu_48hr_1; RAW_FILE_NAME(C8-POS)=B0124_XAV_BactReRun_CP-SP_Gifu_48hr_1; RAW_FILE_NAME(HILIC-POS)=B0124_XAV_BactReRun_HP-SP_Gifu_48hr_1
SUBJECT_SAMPLE_FACTORS           	-	BL_Gifu_6hr_1	Sample source:Culture | Species:Bifidobacterium longum | Media:Gifu | Replicate:R1 | Time:6	RAW_FILE_NAME(C18-NEG)=B0125_XAV_BactReRun_CN-BL_Gifu_6hr_1; RAW_FILE_NAME(C8-POS)=B0125_XAV_BactReRun_CP-BL_Gifu_6hr_1; RAW_FILE_NAME(HILIC-POS)=B0125_XAV_BactReRun_HP-BL_Gifu_6hr_1
SUBJECT_SAMPLE_FACTORS           	-	BL_Gifu_24hr_3	Sample source:Culture | Species:Bifidobacterium longum | Media:Gifu | Replicate:R3 | Time:24	RAW_FILE_NAME(C18-NEG)=B0126_XAV_BactReRun_CN-BL_Gifu_24hr_3; RAW_FILE_NAME(C8-POS)=B0126_XAV_BactReRun_CP-BL_Gifu_24hr_3; RAW_FILE_NAME(HILIC-POS)=B0126_XAV_BactReRun_HP-BL_Gifu_24hr_3
SUBJECT_SAMPLE_FACTORS           	-	BL_Gifu_0hr_3	Sample source:Culture | Species:Bifidobacterium longum | Media:Gifu | Replicate:R3 | Time:0	RAW_FILE_NAME(C18-NEG)=B0127_XAV_BactReRun_CN-BL_Gifu_0hr_3; RAW_FILE_NAME(C8-POS)=B0127_XAV_BactReRun_CP-BL_Gifu_0hr_3; RAW_FILE_NAME(HILIC-POS)=B0127_XAV_BactReRun_HP-BL_Gifu_0hr_3
SUBJECT_SAMPLE_FACTORS           	-	BL_Gifu_0hr_1	Sample source:Culture | Species:Bifidobacterium longum | Media:Gifu | Replicate:R1 | Time:0	RAW_FILE_NAME(C18-NEG)=B0128_XAV_BactReRun_CN-BL_Gifu_0hr_1; RAW_FILE_NAME(C8-POS)=B0128_XAV_BactReRun_CP-BL_Gifu_0hr_1; RAW_FILE_NAME(HILIC-POS)=B0128_XAV_BactReRun_HP-BL_Gifu_0hr_1
SUBJECT_SAMPLE_FACTORS           	-	BL_Gifu_48hr_3	Sample source:Culture | Species:Bifidobacterium longum | Media:Gifu | Replicate:R3 | Time:48	RAW_FILE_NAME(C18-NEG)=B0129_XAV_BactReRun_CN-BL_Gifu_48hr_3; RAW_FILE_NAME(C8-POS)=B0129_XAV_BactReRun_CP-BL_Gifu_48hr_3; RAW_FILE_NAME(HILIC-POS)=B0129_XAV_BactReRun_HP-BL_Gifu_48hr_3
SUBJECT_SAMPLE_FACTORS           	-	BL_Gifu_24hr_1	Sample source:Culture | Species:Bifidobacterium longum | Media:Gifu | Replicate:R1 | Time:24	RAW_FILE_NAME(C18-NEG)=B0130_XAV_BactReRun_CN-BL_Gifu_24hr_1; RAW_FILE_NAME(C8-POS)=B0130_XAV_BactReRun_CP-BL_Gifu_24hr_1; RAW_FILE_NAME(HILIC-POS)=B0130_XAV_BactReRun_HP-BL_Gifu_24hr_1
SUBJECT_SAMPLE_FACTORS           	-	BL_Gifu_0hr_2	Sample source:Culture | Species:Bifidobacterium longum | Media:Gifu | Replicate:R2 | Time:0	RAW_FILE_NAME(C18-NEG)=B0131_XAV_BactReRun_CN-BL_Gifu_0hr_2; RAW_FILE_NAME(C8-POS)=B0131_XAV_BactReRun_CP-BL_Gifu_0hr_2; RAW_FILE_NAME(HILIC-POS)=B0131_XAV_BactReRun_HP-BL_Gifu_0hr_2
SUBJECT_SAMPLE_FACTORS           	-	BL_Gifu_24hr_2	Sample source:Culture | Species:Bifidobacterium longum | Media:Gifu | Replicate:R2 | Time:24	RAW_FILE_NAME(C18-NEG)=B0132_XAV_BactReRun_CN-BL_Gifu_24hr_2; RAW_FILE_NAME(C8-POS)=B0132_XAV_BactReRun_CP-BL_Gifu_24hr_2; RAW_FILE_NAME(HILIC-POS)=B0132_XAV_BactReRun_HP-BL_Gifu_24hr_2
SUBJECT_SAMPLE_FACTORS           	-	BL_Gifu_6hr_2	Sample source:Culture | Species:Bifidobacterium longum | Media:Gifu | Replicate:R2 | Time:6	RAW_FILE_NAME(C18-NEG)=B0133_XAV_BactReRun_CN-BL_Gifu_6hr_2; RAW_FILE_NAME(C8-POS)=B0133_XAV_BactReRun_CP-BL_Gifu_6hr_2; RAW_FILE_NAME(HILIC-POS)=B0133_XAV_BactReRun_HP-BL_Gifu_6hr_2
SUBJECT_SAMPLE_FACTORS           	-	BL_Gifu_6hr_3	Sample source:Culture | Species:Bifidobacterium longum | Media:Gifu | Replicate:R3 | Time:6	RAW_FILE_NAME(C18-NEG)=B0134_XAV_BactReRun_CN-BL_Gifu_6hr_3; RAW_FILE_NAME(C8-POS)=B0134_XAV_BactReRun_CP-BL_Gifu_6hr_3; RAW_FILE_NAME(HILIC-POS)=B0134_XAV_BactReRun_HP-BL_Gifu_6hr_3
SUBJECT_SAMPLE_FACTORS           	-	BL_Gifu_48hr_2	Sample source:Culture | Species:Bifidobacterium longum | Media:Gifu | Replicate:R2 | Time:48	RAW_FILE_NAME(C18-NEG)=B0135_XAV_BactReRun_CN-BL_Gifu_48hr_2; RAW_FILE_NAME(C8-POS)=B0135_XAV_BactReRun_CP-BL_Gifu_48hr_2; RAW_FILE_NAME(HILIC-POS)=B0135_XAV_BactReRun_HP-BL_Gifu_48hr_2
SUBJECT_SAMPLE_FACTORS           	-	BL_Gifu_48hr_1	Sample source:Culture | Species:Bifidobacterium longum | Media:Gifu | Replicate:R1 | Time:48	RAW_FILE_NAME(C18-NEG)=B0136_XAV_BactReRun_CN-BL_Gifu_48hr_1; RAW_FILE_NAME(C8-POS)=B0136_XAV_BactReRun_CP-BL_Gifu_48hr_1; RAW_FILE_NAME(HILIC-POS)=B0136_XAV_BactReRun_HP-BL_Gifu_48hr_1
SUBJECT_SAMPLE_FACTORS           	-	SP_Mega_24hr_2	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Mega | Replicate:R2 | Time:24	RAW_FILE_NAME(C18-NEG)=B0137_XAV_BactReRun_CN-SP_Mega_24hr_2; RAW_FILE_NAME(C8-POS)=B0137_XAV_BactReRun_CP-SP_Mega_24hr_2; RAW_FILE_NAME(HILIC-POS)=B0137_XAV_BactReRun_HP-SP_Mega_24hr_2
SUBJECT_SAMPLE_FACTORS           	-	SP_Mega_24hr_1	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Mega | Replicate:R1 | Time:24	RAW_FILE_NAME(C18-NEG)=B0138_XAV_BactReRun_CN-SP_Mega_24hr_1; RAW_FILE_NAME(C8-POS)=B0138_XAV_BactReRun_CP-SP_Mega_24hr_1; RAW_FILE_NAME(HILIC-POS)=B0138_XAV_BactReRun_HP-SP_Mega_24hr_1
SUBJECT_SAMPLE_FACTORS           	-	SP_Mega_48hr_2	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Mega | Replicate:R2 | Time:48	RAW_FILE_NAME(C18-NEG)=B0139_XAV_BactReRun_CN-SP_Mega_48hr_2; RAW_FILE_NAME(C8-POS)=B0139_XAV_BactReRun_CP-SP_Mega_48hr_2; RAW_FILE_NAME(HILIC-POS)=B0139_XAV_BactReRun_HP-SP_Mega_48hr_2
SUBJECT_SAMPLE_FACTORS           	-	SP_Mega_6hr_1	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Mega | Replicate:R1 | Time:6	RAW_FILE_NAME(C18-NEG)=B0140_XAV_BactReRun_CN-SP_Mega_6hr_1; RAW_FILE_NAME(C8-POS)=B0140_XAV_BactReRun_CP-SP_Mega_6hr_1; RAW_FILE_NAME(HILIC-POS)=B0140_XAV_BactReRun_HP-SP_Mega_6hr_1
SUBJECT_SAMPLE_FACTORS           	-	SP_Mega_6hr_3	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Mega | Replicate:R3 | Time:6	RAW_FILE_NAME(C18-NEG)=B0141_XAV_BactReRun_CN-SP_Mega_6hr_3; RAW_FILE_NAME(C8-POS)=B0141_XAV_BactReRun_CP-SP_Mega_6hr_3; RAW_FILE_NAME(HILIC-POS)=B0141_XAV_BactReRun_HP-SP_Mega_6hr_3
SUBJECT_SAMPLE_FACTORS           	-	SP_Mega_48hr_3	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Mega | Replicate:R3 | Time:48	RAW_FILE_NAME(C18-NEG)=B0142_XAV_BactReRun_CN-SP_Mega_48hr_3; RAW_FILE_NAME(C8-POS)=B0142_XAV_BactReRun_CP-SP_Mega_48hr_3; RAW_FILE_NAME(HILIC-POS)=B0142_XAV_BactReRun_HP-SP_Mega_48hr_3
SUBJECT_SAMPLE_FACTORS           	-	SP_Mega_24hr_3	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Mega | Replicate:R3 | Time:24	RAW_FILE_NAME(C18-NEG)=B0143_XAV_BactReRun_CN-SP_Mega_24hr_3; RAW_FILE_NAME(C8-POS)=B0143_XAV_BactReRun_CP-SP_Mega_24hr_3; RAW_FILE_NAME(HILIC-POS)=B0143_XAV_BactReRun_HP-SP_Mega_24hr_3
SUBJECT_SAMPLE_FACTORS           	-	SP_Mega_0hr_2	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Mega | Replicate:R2 | Time:0	RAW_FILE_NAME(C18-NEG)=B0144_XAV_BactReRun_CN-SP_Mega_0hr_2; RAW_FILE_NAME(C8-POS)=B0144_XAV_BactReRun_CP-SP_Mega_0hr_2; RAW_FILE_NAME(HILIC-POS)=B0144_XAV_BactReRun_HP-SP_Mega_0hr_2
SUBJECT_SAMPLE_FACTORS           	-	SP_Mega_0hr_3	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Mega | Replicate:R3 | Time:0	RAW_FILE_NAME(C18-NEG)=B0145_XAV_BactReRun_CN-SP_Mega_0hr_3; RAW_FILE_NAME(C8-POS)=B0145_XAV_BactReRun_CP-SP_Mega_0hr_3; RAW_FILE_NAME(HILIC-POS)=B0145_XAV_BactReRun_HP-SP_Mega_0hr_3
SUBJECT_SAMPLE_FACTORS           	-	SP_Mega_48hr_1	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Mega | Replicate:R1 | Time:48	RAW_FILE_NAME(C18-NEG)=B0146_XAV_BactReRun_CN-SP_Mega_48hr_1; RAW_FILE_NAME(C8-POS)=B0146_XAV_BactReRun_CP-SP_Mega_48hr_1; RAW_FILE_NAME(HILIC-POS)=B0146_XAV_BactReRun_HP-SP_Mega_48hr_1
SUBJECT_SAMPLE_FACTORS           	-	SP_Mega_0hr_1	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Mega | Replicate:R1 | Time:0	RAW_FILE_NAME(C18-NEG)=B0147_XAV_BactReRun_CN-SP_Mega_0hr_1; RAW_FILE_NAME(C8-POS)=B0147_XAV_BactReRun_CP-SP_Mega_0hr_1; RAW_FILE_NAME(HILIC-POS)=B0147_XAV_BactReRun_HP-SP_Mega_0hr_1
SUBJECT_SAMPLE_FACTORS           	-	SP_Mega_6hr_2	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Mega | Replicate:R2 | Time:6	RAW_FILE_NAME(C18-NEG)=B0148_XAV_BactReRun_CN-SP_Mega_6hr_2; RAW_FILE_NAME(C8-POS)=B0148_XAV_BactReRun_CP-SP_Mega_6hr_2; RAW_FILE_NAME(HILIC-POS)=B0148_XAV_BactReRun_HP-SP_Mega_6hr_2
SUBJECT_SAMPLE_FACTORS           	-	BL_Mega_6hr_1	Sample source:Culture | Species:Bifidobacterium longum | Media:Mega | Replicate:R1 | Time:6	RAW_FILE_NAME(C18-NEG)=B0149_XAV_BactReRun_CN-BL_Mega_6hr_1; RAW_FILE_NAME(C8-POS)=B0149_XAV_BactReRun_CP-BL_Mega_6hr_1; RAW_FILE_NAME(HILIC-POS)=B0149_XAV_BactReRun_HP-BL_Mega_6hr_1
SUBJECT_SAMPLE_FACTORS           	-	BL_Mega_24hr_2	Sample source:Culture | Species:Bifidobacterium longum | Media:Mega | Replicate:R2 | Time:24	RAW_FILE_NAME(C18-NEG)=B0150_XAV_BactReRun_CN-BL_Mega_24hr_2; RAW_FILE_NAME(C8-POS)=B0150_XAV_BactReRun_CP-BL_Mega_24hr_2; RAW_FILE_NAME(HILIC-POS)=B0150_XAV_BactReRun_HP-BL_Mega_24hr_2
SUBJECT_SAMPLE_FACTORS           	-	BL_Mega_0hr_3	Sample source:Culture | Species:Bifidobacterium longum | Media:Mega | Replicate:R3 | Time:0	RAW_FILE_NAME(C18-NEG)=B0151_XAV_BactReRun_CN-BL_Mega_0hr_3; RAW_FILE_NAME(C8-POS)=B0151_XAV_BactReRun_CP-BL_Mega_0hr_3; RAW_FILE_NAME(HILIC-POS)=B0151_XAV_BactReRun_HP-BL_Mega_0hr_3
SUBJECT_SAMPLE_FACTORS           	-	BL_Mega_48hr_1	Sample source:Culture | Species:Bifidobacterium longum | Media:Mega | Replicate:R1 | Time:48	RAW_FILE_NAME(C18-NEG)=B0152_XAV_BactReRun_CN-BL_Mega_48hr_1; RAW_FILE_NAME(C8-POS)=B0152_XAV_BactReRun_CP-BL_Mega_48hr_1; RAW_FILE_NAME(HILIC-POS)=B0152_XAV_BactReRun_HP-BL_Mega_48hr_1
SUBJECT_SAMPLE_FACTORS           	-	BL_Mega_24hr_1	Sample source:Culture | Species:Bifidobacterium longum | Media:Mega | Replicate:R1 | Time:24	RAW_FILE_NAME(C18-NEG)=B0153_XAV_BactReRun_CN-BL_Mega_24hr_1; RAW_FILE_NAME(C8-POS)=B0153_XAV_BactReRun_CP-BL_Mega_24hr_1; RAW_FILE_NAME(HILIC-POS)=B0153_XAV_BactReRun_HP-BL_Mega_24hr_1
SUBJECT_SAMPLE_FACTORS           	-	BL_Mega_48hr_3	Sample source:Culture | Species:Bifidobacterium longum | Media:Mega | Replicate:R3 | Time:48	RAW_FILE_NAME(C18-NEG)=B0154_XAV_BactReRun_CN-BL_Mega_48hr_3; RAW_FILE_NAME(C8-POS)=B0154_XAV_BactReRun_CP-BL_Mega_48hr_3; RAW_FILE_NAME(HILIC-POS)=B0154_XAV_BactReRun_HP-BL_Mega_48hr_3
SUBJECT_SAMPLE_FACTORS           	-	BL_Mega_6hr_2	Sample source:Culture | Species:Bifidobacterium longum | Media:Mega | Replicate:R2 | Time:6	RAW_FILE_NAME(C18-NEG)=B0155_XAV_BactReRun_CN-BL_Mega_6hr_2; RAW_FILE_NAME(C8-POS)=B0155_XAV_BactReRun_CP-BL_Mega_6hr_2; RAW_FILE_NAME(HILIC-POS)=B0155_XAV_BactReRun_HP-BL_Mega_6hr_2
SUBJECT_SAMPLE_FACTORS           	-	BL_Mega_48hr_2	Sample source:Culture | Species:Bifidobacterium longum | Media:Mega | Replicate:R2 | Time:48	RAW_FILE_NAME(C18-NEG)=B0156_XAV_BactReRun_CN-BL_Mega_48hr_2; RAW_FILE_NAME(C8-POS)=B0156_XAV_BactReRun_CP-BL_Mega_48hr_2; RAW_FILE_NAME(HILIC-POS)=B0156_XAV_BactReRun_HP-BL_Mega_48hr_2
SUBJECT_SAMPLE_FACTORS           	-	BL_Mega_0hr_1	Sample source:Culture | Species:Bifidobacterium longum | Media:Mega | Replicate:R1 | Time:0	RAW_FILE_NAME(C18-NEG)=B0157_XAV_BactReRun_CN-BL_Mega_0hr_1; RAW_FILE_NAME(C8-POS)=B0157_XAV_BactReRun_CP-BL_Mega_0hr_1; RAW_FILE_NAME(HILIC-POS)=B0157_XAV_BactReRun_HP-BL_Mega_0hr_1
SUBJECT_SAMPLE_FACTORS           	-	BL_Mega_6hr_3	Sample source:Culture | Species:Bifidobacterium longum | Media:Mega | Replicate:R3 | Time:6	RAW_FILE_NAME(C18-NEG)=B0158_XAV_BactReRun_CN-BL_Mega_6hr_3; RAW_FILE_NAME(C8-POS)=B0158_XAV_BactReRun_CP-BL_Mega_6hr_3; RAW_FILE_NAME(HILIC-POS)=B0158_XAV_BactReRun_HP-BL_Mega_6hr_3
SUBJECT_SAMPLE_FACTORS           	-	BL_Mega_0hr_2	Sample source:Culture | Species:Bifidobacterium longum | Media:Mega | Replicate:R2 | Time:0	RAW_FILE_NAME(C18-NEG)=B0159_XAV_BactReRun_CN-BL_Mega_0hr_2; RAW_FILE_NAME(C8-POS)=B0159_XAV_BactReRun_CP-BL_Mega_0hr_2; RAW_FILE_NAME(HILIC-POS)=B0159_XAV_BactReRun_HP-BL_Mega_0hr_2
SUBJECT_SAMPLE_FACTORS           	-	BL_Mega_24hr_3	Sample source:Culture | Species:Bifidobacterium longum | Media:Mega | Replicate:R3 | Time:24	RAW_FILE_NAME(C18-NEG)=B0160_XAV_BactReRun_CN-BL_Mega_24hr_3; RAW_FILE_NAME(C8-POS)=B0160_XAV_BactReRun_CP-BL_Mega_24hr_3; RAW_FILE_NAME(HILIC-POS)=B0160_XAV_BactReRun_HP-BL_Mega_24hr_3
SUBJECT_SAMPLE_FACTORS           	-	Mega_48hr_3	Sample source:Culture | Species:NA | Media:Mega | Replicate:R3 | Time:48	RAW_FILE_NAME(C18-NEG)=B0161_XAV_BactReRun_CN-Mega_48hr_3; RAW_FILE_NAME(C8-POS)=B0161_XAV_BactReRun_CP-Mega_48hr_3; RAW_FILE_NAME(HILIC-POS)=B0161_XAV_BactReRun_HP-Mega_48hr_3
SUBJECT_SAMPLE_FACTORS           	-	Mega_0hr_1	Sample source:Culture | Species:NA | Media:Mega | Replicate:R1 | Time:0	RAW_FILE_NAME(C18-NEG)=B0162_XAV_BactReRun_CN-Mega_0hr_1; RAW_FILE_NAME(C8-POS)=B0162_XAV_BactReRun_CP-Mega_0hr_1; RAW_FILE_NAME(HILIC-POS)=B0162_XAV_BactReRun_HP-Mega_0hr_1
SUBJECT_SAMPLE_FACTORS           	-	Mega_24hr_3	Sample source:Culture | Species:NA | Media:Mega | Replicate:R3 | Time:24	RAW_FILE_NAME(C18-NEG)=B0163_XAV_BactReRun_CN-Mega_24hr_3; RAW_FILE_NAME(C8-POS)=B0163_XAV_BactReRun_CP-Mega_24hr_3; RAW_FILE_NAME(HILIC-POS)=B0163_XAV_BactReRun_HP-Mega_24hr_3
SUBJECT_SAMPLE_FACTORS           	-	Mega_24hr_1	Sample source:Culture | Species:NA | Media:Mega | Replicate:R1 | Time:24	RAW_FILE_NAME(C18-NEG)=B0164_XAV_BactReRun_CN-Mega_24hr_1; RAW_FILE_NAME(C8-POS)=B0164_XAV_BactReRun_CP-Mega_24hr_1; RAW_FILE_NAME(HILIC-POS)=B0164_XAV_BactReRun_HP-Mega_24hr_1
SUBJECT_SAMPLE_FACTORS           	-	Mega_0hr_2	Sample source:Culture | Species:NA | Media:Mega | Replicate:R2 | Time:0	RAW_FILE_NAME(C18-NEG)=B0165_XAV_BactReRun_CN-Mega_0hr_2; RAW_FILE_NAME(C8-POS)=B0165_XAV_BactReRun_CP-Mega_0hr_2; RAW_FILE_NAME(HILIC-POS)=B0165_XAV_BactReRun_HP-Mega_0hr_2
SUBJECT_SAMPLE_FACTORS           	-	Mega_48hr_1	Sample source:Culture | Species:NA | Media:Mega | Replicate:R1 | Time:48	RAW_FILE_NAME(C18-NEG)=B0166_XAV_BactReRun_CN-Mega_48hr_1; RAW_FILE_NAME(C8-POS)=B0166_XAV_BactReRun_CP-Mega_48hr_1; RAW_FILE_NAME(HILIC-POS)=B0166_XAV_BactReRun_HP-Mega_48hr_1
SUBJECT_SAMPLE_FACTORS           	-	Mega_0hr_3	Sample source:Culture | Species:NA | Media:Mega | Replicate:R3 | Time:0	RAW_FILE_NAME(C18-NEG)=B0167_XAV_BactReRun_CN-Mega_0hr_3; RAW_FILE_NAME(C8-POS)=B0167_XAV_BactReRun_CP-Mega_0hr_3; RAW_FILE_NAME(HILIC-POS)=B0167_XAV_BactReRun_HP-Mega_0hr_3
SUBJECT_SAMPLE_FACTORS           	-	Mega_24hr_2	Sample source:Culture | Species:NA | Media:Mega | Replicate:R2 | Time:24	RAW_FILE_NAME(C18-NEG)=B0168_XAV_BactReRun_CN-Mega_24hr_2; RAW_FILE_NAME(C8-POS)=B0168_XAV_BactReRun_CP-Mega_24hr_2; RAW_FILE_NAME(HILIC-POS)=B0168_XAV_BactReRun_HP-Mega_24hr_2
SUBJECT_SAMPLE_FACTORS           	-	Mega_48hr_2	Sample source:Culture | Species:NA | Media:Mega | Replicate:R2 | Time:48	RAW_FILE_NAME(C18-NEG)=B0169_XAV_BactReRun_CN-Mega_48hr_2; RAW_FILE_NAME(C8-POS)=B0169_XAV_BactReRun_CP-Mega_48hr_2; RAW_FILE_NAME(HILIC-POS)=B0169_XAV_BactReRun_HP-Mega_48hr_2
SUBJECT_SAMPLE_FACTORS           	-	Mega_6hr_2	Sample source:Culture | Species:NA | Media:Mega | Replicate:R2 | Time:6	RAW_FILE_NAME(C18-NEG)=B0170_XAV_BactReRun_CN-Mega_6hr_2; RAW_FILE_NAME(C8-POS)=B0170_XAV_BactReRun_CP-Mega_6hr_2; RAW_FILE_NAME(HILIC-POS)=B0170_XAV_BactReRun_HP-Mega_6hr_2
SUBJECT_SAMPLE_FACTORS           	-	Mega_6hr_1	Sample source:Culture | Species:NA | Media:Mega | Replicate:R1 | Time:6	RAW_FILE_NAME(C18-NEG)=B0171_XAV_BactReRun_CN-Mega_6hr_1; RAW_FILE_NAME(C8-POS)=B0171_XAV_BactReRun_CP-Mega_6hr_1; RAW_FILE_NAME(HILIC-POS)=B0171_XAV_BactReRun_HP-Mega_6hr_1
SUBJECT_SAMPLE_FACTORS           	-	Mega_6hr_3	Sample source:Culture | Species:NA | Media:Mega | Replicate:R3 | Time:6	RAW_FILE_NAME(C18-NEG)=B0172_XAV_BactReRun_CN-Mega_6hr_3; RAW_FILE_NAME(C8-POS)=B0172_XAV_BactReRun_CP-Mega_6hr_3; RAW_FILE_NAME(HILIC-POS)=B0172_XAV_BactReRun_HP-Mega_6hr_3
SUBJECT_SAMPLE_FACTORS           	-	SI_Mega_24hr_2	Sample source:Culture | Species:Streptococcus infantis | Media:Mega | Replicate:R2 | Time:24	RAW_FILE_NAME(C18-NEG)=B0173_XAV_BactReRun_CN-SI_Mega_24hr_2; RAW_FILE_NAME(C8-POS)=B0173_XAV_BactReRun_CP-SI_Mega_24hr_2; RAW_FILE_NAME(HILIC-POS)=B0173_XAV_BactReRun_HP-SI_Mega_24hr_2
SUBJECT_SAMPLE_FACTORS           	-	SI_Mega_24hr_1	Sample source:Culture | Species:Streptococcus infantis | Media:Mega | Replicate:R1 | Time:24	RAW_FILE_NAME(C18-NEG)=B0174_XAV_BactReRun_CN-SI_Mega_24hr_1; RAW_FILE_NAME(C8-POS)=B0174_XAV_BactReRun_CP-SI_Mega_24hr_1; RAW_FILE_NAME(HILIC-POS)=B0174_XAV_BactReRun_HP-SI_Mega_24hr_1
SUBJECT_SAMPLE_FACTORS           	-	SI_Mega_48hr_1	Sample source:Culture | Species:Streptococcus infantis | Media:Mega | Replicate:R1 | Time:48	RAW_FILE_NAME(C18-NEG)=B0175_XAV_BactReRun_CN-SI_Mega_48hr_1; RAW_FILE_NAME(C8-POS)=B0175_XAV_BactReRun_CP-SI_Mega_48hr_1; RAW_FILE_NAME(HILIC-POS)=B0175_XAV_BactReRun_HP-SI_Mega_48hr_1
SUBJECT_SAMPLE_FACTORS           	-	SI_Mega_6hr_1	Sample source:Culture | Species:Streptococcus infantis | Media:Mega | Replicate:R1 | Time:6	RAW_FILE_NAME(C18-NEG)=B0176_XAV_BactReRun_CN-SI_Mega_6hr_1; RAW_FILE_NAME(C8-POS)=B0176_XAV_BactReRun_CP-SI_Mega_6hr_1; RAW_FILE_NAME(HILIC-POS)=B0176_XAV_BactReRun_HP-SI_Mega_6hr_1
SUBJECT_SAMPLE_FACTORS           	-	SI_Mega_6hr_3	Sample source:Culture | Species:Streptococcus infantis | Media:Mega | Replicate:R3 | Time:6	RAW_FILE_NAME(C18-NEG)=B0177_XAV_BactReRun_CN-SI_Mega_6hr_3; RAW_FILE_NAME(C8-POS)=B0177_XAV_BactReRun_CP-SI_Mega_6hr_3; RAW_FILE_NAME(HILIC-POS)=B0177_XAV_BactReRun_HP-SI_Mega_6hr_3
SUBJECT_SAMPLE_FACTORS           	-	SI_Mega_48hr_3	Sample source:Culture | Species:Streptococcus infantis | Media:Mega | Replicate:R3 | Time:48	RAW_FILE_NAME(C18-NEG)=B0178_XAV_BactReRun_CN-SI_Mega_48hr_3; RAW_FILE_NAME(C8-POS)=B0178_XAV_BactReRun_CP-SI_Mega_48hr_3; RAW_FILE_NAME(HILIC-POS)=B0178_XAV_BactReRun_HP-SI_Mega_48hr_3
SUBJECT_SAMPLE_FACTORS           	-	SI_Mega_0hr_2	Sample source:Culture | Species:Streptococcus infantis | Media:Mega | Replicate:R2 | Time:0	RAW_FILE_NAME(C18-NEG)=B0179_XAV_BactReRun_CN-SI_Mega_0hr_2; RAW_FILE_NAME(C8-POS)=B0179_XAV_BactReRun_CP-SI_Mega_0hr_2; RAW_FILE_NAME(HILIC-POS)=B0179_XAV_BactReRun_HP-SI_Mega_0hr_2
SUBJECT_SAMPLE_FACTORS           	-	SI_Mega_48hr_2	Sample source:Culture | Species:Streptococcus infantis | Media:Mega | Replicate:R2 | Time:48	RAW_FILE_NAME(C18-NEG)=B0180_XAV_BactReRun_CN-SI_Mega_48hr_2; RAW_FILE_NAME(C8-POS)=B0180_XAV_BactReRun_CP-SI_Mega_48hr_2; RAW_FILE_NAME(HILIC-POS)=B0180_XAV_BactReRun_HP-SI_Mega_48hr_2
SUBJECT_SAMPLE_FACTORS           	-	SI_Mega_24hr_3	Sample source:Culture | Species:Streptococcus infantis | Media:Mega | Replicate:R3 | Time:24	RAW_FILE_NAME(C18-NEG)=B0181_XAV_BactReRun_CN-SI_Mega_24hr_3; RAW_FILE_NAME(C8-POS)=B0181_XAV_BactReRun_CP-SI_Mega_24hr_3; RAW_FILE_NAME(HILIC-POS)=B0181_XAV_BactReRun_HP-SI_Mega_24hr_3
SUBJECT_SAMPLE_FACTORS           	-	SI_Mega_6hr_2	Sample source:Culture | Species:Streptococcus infantis | Media:Mega | Replicate:R2 | Time:6	RAW_FILE_NAME(C18-NEG)=B0182_XAV_BactReRun_CN-SI_Mega_6hr_2; RAW_FILE_NAME(C8-POS)=B0182_XAV_BactReRun_CP-SI_Mega_6hr_2; RAW_FILE_NAME(HILIC-POS)=B0182_XAV_BactReRun_HP-SI_Mega_6hr_2
SUBJECT_SAMPLE_FACTORS           	-	SI_Mega_0hr_3	Sample source:Culture | Species:Streptococcus infantis | Media:Mega | Replicate:R3 | Time:0	RAW_FILE_NAME(C18-NEG)=B0183_XAV_BactReRun_CN-SI_Mega_0hr_3; RAW_FILE_NAME(C8-POS)=B0183_XAV_BactReRun_CP-SI_Mega_0hr_3; RAW_FILE_NAME(HILIC-POS)=B0183_XAV_BactReRun_HP-SI_Mega_0hr_3
SUBJECT_SAMPLE_FACTORS           	-	SI_Mega_0hr_1	Sample source:Culture | Species:Streptococcus infantis | Media:Mega | Replicate:R1 | Time:0	RAW_FILE_NAME(C18-NEG)=B0184_XAV_BactReRun_CN-SI_Mega_0hr_1; RAW_FILE_NAME(C8-POS)=B0184_XAV_BactReRun_CP-SI_Mega_0hr_1; RAW_FILE_NAME(HILIC-POS)=B0184_XAV_BactReRun_HP-SI_Mega_0hr_1
SUBJECT_SAMPLE_FACTORS           	-	CI_Mega_6hr_3	Sample source:Culture | Species:Clostridium innocuum | Media:Mega | Replicate:R3 | Time:6	RAW_FILE_NAME(C18-NEG)=B0185_XAV_BactReRun_CN-CI_Mega_6hr_3; RAW_FILE_NAME(C8-POS)=B0185_XAV_BactReRun_CP-CI_Mega_6hr_3; RAW_FILE_NAME(HILIC-POS)=B0185_XAV_BactReRun_HP-CI_Mega_6hr_3
SUBJECT_SAMPLE_FACTORS           	-	CI_Mega_24hr_1	Sample source:Culture | Species:Clostridium innocuum | Media:Mega | Replicate:R1 | Time:24	RAW_FILE_NAME(C18-NEG)=B0186_XAV_BactReRun_CN-CI_Mega_24hr_1; RAW_FILE_NAME(C8-POS)=B0186_XAV_BactReRun_CP-CI_Mega_24hr_1; RAW_FILE_NAME(HILIC-POS)=B0186_XAV_BactReRun_HP-CI_Mega_24hr_1
SUBJECT_SAMPLE_FACTORS           	-	CI_Mega_24hr_2	Sample source:Culture | Species:Clostridium innocuum | Media:Mega | Replicate:R2 | Time:24	RAW_FILE_NAME(C18-NEG)=B0187_XAV_BactReRun_CN-CI_Mega_24hr_2; RAW_FILE_NAME(C8-POS)=B0187_XAV_BactReRun_CP-CI_Mega_24hr_2; RAW_FILE_NAME(HILIC-POS)=B0187_XAV_BactReRun_HP-CI_Mega_24hr_2
SUBJECT_SAMPLE_FACTORS           	-	CI_Mega_48hr_3	Sample source:Culture | Species:Clostridium innocuum | Media:Mega | Replicate:R3 | Time:48	RAW_FILE_NAME(C18-NEG)=B0188_XAV_BactReRun_CN-CI_Mega_48hr_3; RAW_FILE_NAME(C8-POS)=B0188_XAV_BactReRun_CP-CI_Mega_48hr_3; RAW_FILE_NAME(HILIC-POS)=B0188_XAV_BactReRun_HP-CI_Mega_48hr_3
SUBJECT_SAMPLE_FACTORS           	-	CI_Mega_0hr_3	Sample source:Culture | Species:Clostridium innocuum | Media:Mega | Replicate:R3 | Time:0	RAW_FILE_NAME(C18-NEG)=B0189_XAV_BactReRun_CN-CI_Mega_0hr_3; RAW_FILE_NAME(C8-POS)=B0189_XAV_BactReRun_CP-CI_Mega_0hr_3; RAW_FILE_NAME(HILIC-POS)=B0189_XAV_BactReRun_HP-CI_Mega_0hr_3
SUBJECT_SAMPLE_FACTORS           	-	CI_Mega_48hr_1	Sample source:Culture | Species:Clostridium innocuum | Media:Mega | Replicate:R1 | Time:48	RAW_FILE_NAME(C18-NEG)=B0190_XAV_BactReRun_CN-CI_Mega_48hr_1; RAW_FILE_NAME(C8-POS)=B0190_XAV_BactReRun_CP-CI_Mega_48hr_1; RAW_FILE_NAME(HILIC-POS)=B0190_XAV_BactReRun_HP-CI_Mega_48hr_1
SUBJECT_SAMPLE_FACTORS           	-	CI_Mega_48hr_2	Sample source:Culture | Species:Clostridium innocuum | Media:Mega | Replicate:R2 | Time:48	RAW_FILE_NAME(C18-NEG)=B0191_XAV_BactReRun_CN-CI_Mega_48hr_2; RAW_FILE_NAME(C8-POS)=B0191_XAV_BactReRun_CP-CI_Mega_48hr_2; RAW_FILE_NAME(HILIC-POS)=B0191_XAV_BactReRun_HP-CI_Mega_48hr_2
SUBJECT_SAMPLE_FACTORS           	-	CI_Mega_0hr_2	Sample source:Culture | Species:Clostridium innocuum | Media:Mega | Replicate:R2 | Time:0	RAW_FILE_NAME(C18-NEG)=B0192_XAV_BactReRun_CN-CI_Mega_0hr_2; RAW_FILE_NAME(C8-POS)=B0192_XAV_BactReRun_CP-CI_Mega_0hr_2; RAW_FILE_NAME(HILIC-POS)=B0192_XAV_BactReRun_HP-CI_Mega_0hr_2
SUBJECT_SAMPLE_FACTORS           	-	CI_Mega_24hr_3	Sample source:Culture | Species:Clostridium innocuum | Media:Mega | Replicate:R3 | Time:24	RAW_FILE_NAME(C18-NEG)=B0193_XAV_BactReRun_CN-CI_Mega_24hr_3; RAW_FILE_NAME(C8-POS)=B0193_XAV_BactReRun_CP-CI_Mega_24hr_3; RAW_FILE_NAME(HILIC-POS)=B0193_XAV_BactReRun_HP-CI_Mega_24hr_3
SUBJECT_SAMPLE_FACTORS           	-	CI_Mega_6hr_1	Sample source:Culture | Species:Clostridium innocuum | Media:Mega | Replicate:R1 | Time:6	RAW_FILE_NAME(C18-NEG)=B0194_XAV_BactReRun_CN-CI_Mega_6hr_1; RAW_FILE_NAME(C8-POS)=B0194_XAV_BactReRun_CP-CI_Mega_6hr_1; RAW_FILE_NAME(HILIC-POS)=B0194_XAV_BactReRun_HP-CI_Mega_6hr_1
SUBJECT_SAMPLE_FACTORS           	-	CI_Mega_0hr_1	Sample source:Culture | Species:Clostridium innocuum | Media:Mega | Replicate:R1 | Time:0	RAW_FILE_NAME(C18-NEG)=B0195_XAV_BactReRun_CN-CI_Mega_0hr_1; RAW_FILE_NAME(C8-POS)=B0195_XAV_BactReRun_CP-CI_Mega_0hr_1; RAW_FILE_NAME(HILIC-POS)=B0195_XAV_BactReRun_HP-CI_Mega_0hr_1
SUBJECT_SAMPLE_FACTORS           	-	CI_Mega_6hr_2	Sample source:Culture | Species:Clostridium innocuum | Media:Mega | Replicate:R2 | Time:6	RAW_FILE_NAME(C18-NEG)=B0196_XAV_BactReRun_CN-CI_Mega_6hr_2; RAW_FILE_NAME(C8-POS)=B0196_XAV_BactReRun_CP-CI_Mega_6hr_2; RAW_FILE_NAME(HILIC-POS)=B0196_XAV_BactReRun_HP-CI_Mega_6hr_2
#COLLECTION
CO:COLLECTION_SUMMARY            	All strains were cultured anaerobically at 37°C in different media types
CO:COLLECTION_SUMMARY            	according to the experiment being performed. The media compositions used in this
CO:COLLECTION_SUMMARY            	study include BHI-R, CHG-R, Gifu-R, and Mega-R, each formulated with specific
CO:COLLECTION_SUMMARY            	components to support microbial growth. BHI-R was prepared by dissolving 18.5 g
CO:COLLECTION_SUMMARY            	of Brain Heart Infusion (BHI) and 5 g of L-arginine in 500 mL of Milli-Q water,
CO:COLLECTION_SUMMARY            	followed by sterilization via autoclaving (10 lbs, 115°C, 15 minutes). CHG-R
CO:COLLECTION_SUMMARY            	was based on CHG media, which contained 18.5 g of BHI, 0.5 g each of
CO:COLLECTION_SUMMARY            	D-(+)-cellobiose, D-(+)-maltose monohydrate, and D-(-)-fructose, and 0.25 g of
CO:COLLECTION_SUMMARY            	cysteine in 500 mL of Milli-Q water. After filter sterilization, additional
CO:COLLECTION_SUMMARY            	supplements, including 5 mL each of Vitamin K + Hematin (1%), trace mineral
CO:COLLECTION_SUMMARY            	supplement, and vitamin supplement, were added in an anaerobic chamber. Gifu-R
CO:COLLECTION_SUMMARY            	was derived from commercially available Gifu Anaerobic Media (GAM) (Himedia, Cat
CO:COLLECTION_SUMMARY            	# M1801), prepared by suspending 59 g of GAM in 1000 mL of purified/distilled
CO:COLLECTION_SUMMARY            	water and autoclaving under the same conditions as BHI-R. Mega-R was formulated
CO:COLLECTION_SUMMARY            	with a complex mixture of components, including 5 g of Trypticase Peptone (BBL),
CO:COLLECTION_SUMMARY            	2.5 g each of Yeast Extract (Bacto) and Meat Extract, and multiple carbohydrate
CO:COLLECTION_SUMMARY            	sources such as 1 g of D-(+)-glucose and 0.5 g each of D-(+)-cellobiose,
CO:COLLECTION_SUMMARY            	D-(+)-maltose monohydrate, and D-(-)-fructose, all dissolved in 500 mL of
CO:COLLECTION_SUMMARY            	Milli-Q water. Additional components included 50 mL of 1 M potassium phosphate
CO:COLLECTION_SUMMARY            	buffer (pH 7.2), 20 mL of TYG salts solution, 1 mL of 25% Tween 80, and various
CO:COLLECTION_SUMMARY            	supplements such as SCFA, CaCl₂, FeSO₄, and resazurin. Like CHG-R, Mega-R
CO:COLLECTION_SUMMARY            	was supplemented with 5 mL each of Vitamin K + Hematin (1%), trace mineral
CO:COLLECTION_SUMMARY            	supplement, and vitamin supplement. For CHG-R, Gifu-R, and Mega-R, an additional
CO:COLLECTION_SUMMARY            	5 g of L-arginine was incorporated into 500 mL of each respective medium to
CO:COLLECTION_SUMMARY            	create their corresponding arginine-enriched formulations. All cultures were
CO:COLLECTION_SUMMARY            	grown in an anaerobic chamber (Coy Laboratory Products) with an atmosphere of 5%
CO:COLLECTION_SUMMARY            	CO2, 5% H2, and 90% N2 at 37°C. The isolates were streaked onto CHG plates and
CO:COLLECTION_SUMMARY            	incubated for 48 hours. Once colonies were visible, a single colony from each
CO:COLLECTION_SUMMARY            	plate was picked and processed for 16S rRNA Sanger sequencing using primer
CO:COLLECTION_SUMMARY            	sequences 27F: AGAGTTTGATCMTGGCTCAG and 1492R: GGTTACCTTGTTACGACTT. Once the
CO:COLLECTION_SUMMARY            	identity of the bacterial strains was confirmed, a single colony from each
CO:COLLECTION_SUMMARY            	strain was inoculated in triplicates in 6 mL of the respective media types (CHG,
CO:COLLECTION_SUMMARY            	Gifu, Mega) and incubated overnight. The overnight cultures were inoculated into
CO:COLLECTION_SUMMARY            	fresh media and normalized to the OD600 of 0.05. At each time point after
CO:COLLECTION_SUMMARY            	inoculation (6h, 24h, 48 h), 200 μL of the bacterial culture were collected.
CO:SAMPLE_TYPE                   	Bacterial cells
#TREATMENT
TR:TREATMENT_SUMMARY             	NA
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	LC–MS samples were prepared from bacterial cultures for each profiling method
SP:SAMPLEPREP_SUMMARY            	as follows: - HILIC-pos: Bacterial cultures (10 μL) were extracted with the
SP:SAMPLEPREP_SUMMARY            	addition of nine volumes of 74.9:24.9:0.2 v/v/v acetonitrile/methanol/formic
SP:SAMPLEPREP_SUMMARY            	acid containing stable isotope-labeled internal standards (valine-d8, Isotec;
SP:SAMPLEPREP_SUMMARY            	and phenylalanine-d8, Cambridge Isotope Laboratories). The samples were
SP:SAMPLEPREP_SUMMARY            	centrifuged (10 min, 9,000g, 4°C), and the supernatants (10 μL) injected
SP:SAMPLEPREP_SUMMARY            	directly onto column. - C8-pos: Bacterial cultures (10 μL) using 190 μL
SP:SAMPLEPREP_SUMMARY            	isopropanol containing 1-dodecanoyl-2-tridecanoyl-sn-glycero-3-phosphocholine as
SP:SAMPLEPREP_SUMMARY            	an internal standard (Avanti Polar Lipids; Alabaster, AL). After centrifugation
SP:SAMPLEPREP_SUMMARY            	(10 min, 9,000g, ambient temperature), supernatants (2 μL) were injected
SP:SAMPLEPREP_SUMMARY            	directly onto column. - C18-neg: Bacterial cultures (30 μL) were extracted
SP:SAMPLEPREP_SUMMARY            	using 90 μl methanol containing 15R-15-methyl Prostaglandin A2,15R-15-methyl
SP:SAMPLEPREP_SUMMARY            	Prostaglandin F2α, 15S-15-methyl Prostaglandin D2, 15S-15-methyl Prostaglandin
SP:SAMPLEPREP_SUMMARY            	E1, and 15S-15-methyl Prostaglandin E2 as internal standards (Cayman Chemical
SP:SAMPLEPREP_SUMMARY            	Co.) and centrifuged (10 min, 9,000g, 4°C). The supernatants (10 μL) were
SP:SAMPLEPREP_SUMMARY            	injected onto column. - HILIC-neg: Bacterial cultures (30 μL) were extracted
SP:SAMPLEPREP_SUMMARY            	with the addition of four volumes of 80% methanol containing inosine-15N4,
SP:SAMPLEPREP_SUMMARY            	thymine-d4 and glycocholate-d4 internal standards (Cambridge Isotope
SP:SAMPLEPREP_SUMMARY            	Laboratories). The samples were centrifuged (10 min, 9,000g, 4°C) and the
SP:SAMPLEPREP_SUMMARY            	supernatants 10 μL) were injected directly onto column.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Shimadzu Nexera X2
CH:COLUMN_NAME                   	Waters ACQUITY UPLC BEH C18 (150 x 1.7mm,2.1um)
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 a flow rate of 450 µL/min with 20%
CH:FLOW_GRADIENT                 	mobile phase A for 3 minutes followed by a linear gradient to 100% mobile phase
CH:FLOW_GRADIENT                 	B over 12 minutes.
CH:FLOW_RATE                     	450 µL/min
CH:COLUMN_TEMPERATURE            	45°C
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Orbitrap ID-X Tribrid
MS:INSTRUMENT_TYPE               	Orbitrap
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               	ST003910_AN006420_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	CS_CHG_24_1	CS_CHG_24_2	CS_CHG_24_3	SI_CHG_6hr_1	SI_CHG_48hr_2	SI_CHG_0hr_2	SI_CHG_48hr_3	SI_CHG_48hr_1	SI_CHG_0hr_3	SI_CHG_6hr_3	SI_CHG_24hr_2	SI_CHG_6hr_2	SI_CHG_0hr_1	SI_CHG_24hr_1	SI_CHG_24hr_3	CHG_48hr_1	CHG_48hr_2	CHG_6hr_3	CHG_24hr_1	CHG_24hr_2	CHG_0hr_3	CHG_24hr_3	CHG_48hr_3	CHG_6hr_1	CHG_0hr_2	CHG_0hr_1	CHG_6hr_2	SP_CHG_24hr_2	SP_CHG_0hr_2	SP_CHG_0hr_1	SP_CHG_24hr_1	SP_CHG_6hr_3	SP_CHG_6hr_1	SP_CHG_6hr_2	SP_CHG_48hr_3	SP_CHG_48hr_2	SP_CHG_48hr_1	SP_CHG_0hr_3	SP_CHG_24hr_3	BL_CHG_0hr_1	BL_CHG_6hr_2-A	BL_CHG_48hr_3	BL_CHG_24hr_2	BL_CHG_6hr_1	BL_CHG_24hr_3	BL_CHG_6hr_3	BL_CHG_48hr_2	BL_CHG_0hr_2	BL_CHG_24hr_1	BL_CHG_48hr_1	BL_CHG_0hr_3	CI_CHG_24hr_1	CI_CHG_48hr_2	CI_CHG_48hr_1	CI_CHG_6hr_3	CI_CHG_48hr_3	CI_CHG_24hr_2	CI_CHG_6hr_1	CI_CHG_24hr_3	CI_CHG_0hr_2	CI_CHG_0hr_3	CI_CHG_6hr_2	CI_CHG_0hr_1	EC_CHG_24_2	EC_CHG_24_1	EC_CHG_24_3	CI_Gifu_48hr_3	CI_Gifu_24hr_2	CI_Gifu_0hr_2	CI_Gifu_0hr_3	CI_Gifu_0hr_1	CI_Gifu_24hr_3	CI_Gifu_48hr_2	CI_Gifu_6hr_1	CI_Gifu_48hr_1	CI_Gifu_6hr_3	CI_Gifu_6hr_2	CI_Gifu_24hr_1	SI_Gifu_6hr_3	SI_Gifu_48hr_1	SI_Gifu_0hr_1	SI_Gifu_0hr_3	SI_Gifu_48hr_3	SI_Gifu_0hr_2	SI_Gifu_24hr_3	SI_Gifu_6hr_1	SI_Gifu_48hr_2	SI_Gifu_24hr_1	SI_Gifu_24hr_2	Gifu_0hr_3	Gifu_6hr_1	Gifu_0hr_1	Gifu_6hr_3	Gifu_24hr_2	Gifu_48hr_2	Gifu_48hr_3	Gifu_24hr_3	Gifu_48hr_1	Gifu_24hr_1	Gifu_0hr_2	Gifu_6hr_2	SP_Gifu_48hr_2	SP_Gifu_48hr_3	SP_Gifu_24hr_3	SP_Gifu_0hr_1	SP_Gifu_6hr_1	SP_Gifu_6hr_3	SP_Gifu_24hr_2	SP_Gifu_24hr_1	SP_Gifu_6hr_2	SP_Gifu_0hr_3	SP_Gifu_0hr_2	SP_Gifu_48hr_1	BL_Gifu_6hr_1	BL_Gifu_24hr_3	BL_Gifu_0hr_3	BL_Gifu_0hr_1	BL_Gifu_48hr_3	BL_Gifu_24hr_1	BL_Gifu_0hr_2	BL_Gifu_24hr_2	BL_Gifu_6hr_2	BL_Gifu_6hr_3	BL_Gifu_48hr_2	BL_Gifu_48hr_1	SP_Mega_24hr_2	SP_Mega_24hr_1	SP_Mega_48hr_2	SP_Mega_6hr_1	SP_Mega_6hr_3	SP_Mega_48hr_3	SP_Mega_24hr_3	SP_Mega_0hr_2	SP_Mega_0hr_3	SP_Mega_48hr_1	SP_Mega_0hr_1	SP_Mega_6hr_2	BL_Mega_6hr_1	BL_Mega_24hr_2	BL_Mega_0hr_3	BL_Mega_48hr_1	BL_Mega_24hr_1	BL_Mega_48hr_3	BL_Mega_6hr_2	BL_Mega_48hr_2	BL_Mega_0hr_1	BL_Mega_6hr_3	BL_Mega_0hr_2	BL_Mega_24hr_3	Mega_48hr_3	Mega_0hr_1	Mega_24hr_3	Mega_24hr_1	Mega_0hr_2	Mega_48hr_1	Mega_0hr_3	Mega_24hr_2	Mega_48hr_2	Mega_6hr_2	Mega_6hr_1	Mega_6hr_3	SI_Mega_24hr_2	SI_Mega_24hr_1	SI_Mega_48hr_1	SI_Mega_6hr_1	SI_Mega_6hr_3	SI_Mega_48hr_3	SI_Mega_0hr_2	SI_Mega_48hr_2	SI_Mega_24hr_3	SI_Mega_6hr_2	SI_Mega_0hr_3	SI_Mega_0hr_1	CI_Mega_6hr_3	CI_Mega_24hr_1	CI_Mega_24hr_2	CI_Mega_48hr_3	CI_Mega_0hr_3	CI_Mega_48hr_1	CI_Mega_48hr_2	CI_Mega_0hr_2	CI_Mega_24hr_3	CI_Mega_6hr_1	CI_Mega_0hr_1	CI_Mega_6hr_2
Factors	Sample source:Culture | Species:Clostridium sporogenes | Media:CHG | Replicate:R1 | Time:24	Sample source:Culture | Species:Clostridium sporogenes | Media:CHG | Replicate:R2 | Time:24	Sample source:Culture | Species:Clostridium sporogenes | Media:CHG | Replicate:R3 | Time:24	Sample source:Culture | Species:Streptococcus infantis | Media:CHG | Replicate:R1 | Time:6	Sample source:Culture | Species:Streptococcus infantis | Media:CHG | Replicate:R2 | Time:48	Sample source:Culture | Species:Streptococcus infantis | Media:CHG | Replicate:R2 | Time:0	Sample source:Culture | Species:Streptococcus infantis | Media:CHG | Replicate:R3 | Time:48	Sample source:Culture | Species:Streptococcus infantis | Media:CHG | Replicate:R1 | Time:48	Sample source:Culture | Species:Streptococcus infantis | Media:CHG | Replicate:R3 | Time:0	Sample source:Culture | Species:Streptococcus infantis | Media:CHG | Replicate:R3 | Time:6	Sample source:Culture | Species:Streptococcus infantis | Media:CHG | Replicate:R2 | Time:24	Sample source:Culture | Species:Streptococcus infantis | Media:CHG | Replicate:R2 | Time:6	Sample source:Culture | Species:Streptococcus infantis | Media:CHG | Replicate:R1 | Time:0	Sample source:Culture | Species:Streptococcus infantis | Media:CHG | Replicate:R1 | Time:24	Sample source:Culture | Species:Streptococcus infantis | Media:CHG | Replicate:R3 | Time:24	Sample source:Culture | Species:Unspent media | Media:CHG | Replicate:R1 | Time:48	Sample source:Culture | Species:Unspent media | Media:CHG | Replicate:R2 | Time:48	Sample source:Culture | Species:Unspent media | Media:CHG | Replicate:R3 | Time:6	Sample source:Culture | Species:Unspent media | Media:CHG | Replicate:R1 | Time:24	Sample source:Culture | Species:Unspent media | Media:CHG | Replicate:R2 | Time:24	Sample source:Culture | Species:Unspent media | Media:CHG | Replicate:R3 | Time:0	Sample source:Culture | Species:Unspent media | Media:CHG | Replicate:R3 | Time:24	Sample source:Culture | Species:Unspent media | Media:CHG | Replicate:R3 | Time:48	Sample source:Culture | Species:Unspent media | Media:CHG | Replicate:R1 | Time:6	Sample source:Culture | Species:Unspent media | Media:CHG | Replicate:R2 | Time:0	Sample source:Culture | Species:Unspent media | Media:CHG | Replicate:R1 | Time:0	Sample source:Culture | Species:Unspent media | Media:CHG | Replicate:R2 | Time:6	Sample source:Culture | Species:Streptococcus parasanguinis | Media:CHG | Replicate:R2 | Time:24	Sample source:Culture | Species:Streptococcus parasanguinis | Media:CHG | Replicate:R2 | Time:0	Sample source:Culture | Species:Streptococcus parasanguinis | Media:CHG | Replicate:R1 | Time:0	Sample source:Culture | Species:Streptococcus parasanguinis | Media:CHG | Replicate:R1 | Time:24	Sample source:Culture | Species:Streptococcus parasanguinis | Media:CHG | Replicate:R3 | Time:6	Sample source:Culture | Species:Streptococcus parasanguinis | Media:CHG | Replicate:R1 | Time:6	Sample source:Culture | Species:Streptococcus parasanguinis | Media:CHG | Replicate:R2 | Time:6	Sample source:Culture | Species:Streptococcus parasanguinis | Media:CHG | Replicate:R3 | Time:48	Sample source:Culture | Species:Streptococcus parasanguinis | Media:CHG | Replicate:R2 | Time:48	Sample source:Culture | Species:Streptococcus parasanguinis | Media:CHG | Replicate:R1 | Time:48	Sample source:Culture | Species:Streptococcus parasanguinis | Media:CHG | Replicate:R3 | Time:0	Sample source:Culture | Species:Streptococcus parasanguinis | Media:CHG | Replicate:R3 | Time:24	Sample source:Culture | Species:Bifidobacterium longum | Media:CHG | Replicate:R1 | Time:0	Sample source:Culture | Species:Bifidobacterium longum | Media:CHG | Replicate:R2 | Time:6	Sample source:Culture | Species:Bifidobacterium longum | Media:CHG | Replicate:R3 | Time:48	Sample source:Culture | Species:Bifidobacterium longum | Media:CHG | Replicate:R2 | Time:24	Sample source:Culture | Species:Bifidobacterium longum | Media:CHG | Replicate:R1 | Time:6	Sample source:Culture | Species:Bifidobacterium longum | Media:CHG | Replicate:R3 | Time:24	Sample source:Culture | Species:Bifidobacterium longum | Media:CHG | Replicate:R3 | Time:6	Sample source:Culture | Species:Bifidobacterium longum | Media:CHG | Replicate:R2 | Time:48	Sample source:Culture | Species:Bifidobacterium longum | Media:CHG | Replicate:R2 | Time:0	Sample source:Culture | Species:Bifidobacterium longum | Media:CHG | Replicate:R1 | Time:24	Sample source:Culture | Species:Bifidobacterium longum | Media:CHG | Replicate:R1 | Time:48	Sample source:Culture | Species:Bifidobacterium longum | Media:CHG | Replicate:R3 | Time:0	Sample source:Culture | Species:Clostridium innocuum | Media:CHG | Replicate:R1 | Time:24	Sample source:Culture | Species:Clostridium innocuum | Media:CHG | Replicate:R2 | Time:48	Sample source:Culture | Species:Clostridium innocuum | Media:CHG | Replicate:R1 | Time:48	Sample source:Culture | Species:Clostridium innocuum | Media:CHG | Replicate:R3 | Time:6	Sample source:Culture | Species:Clostridium innocuum | Media:CHG | Replicate:R3 | Time:48	Sample source:Culture | Species:Clostridium innocuum | Media:CHG | Replicate:R2 | Time:24	Sample source:Culture | Species:Clostridium innocuum | Media:CHG | Replicate:R1 | Time:6	Sample source:Culture | Species:Clostridium innocuum | Media:CHG | Replicate:R3 | Time:24	Sample source:Culture | Species:Clostridium innocuum | Media:CHG | Replicate:R2 | Time:0	Sample source:Culture | Species:Clostridium innocuum | Media:CHG | Replicate:R3 | Time:0	Sample source:Culture | Species:Clostridium innocuum | Media:CHG | Replicate:R2 | Time:6	Sample source:Culture | Species:Clostridium innocuum | Media:CHG | Replicate:R1 | Time:0	Sample source:Culture | Species:Escherichia coli BL21(DE3) | Media:CHG | Replicate:R2 | Time:24	Sample source:Culture | Species:Escherichia coli BL21(DE3) | Media:CHG | Replicate:R1 | Time:24	Sample source:Culture | Species:Escherichia coli BL21(DE3) | Media:CHG | Replicate:R3 | Time:24	Sample source:Culture | Species:Clostridium innocuum | Media:Gifu | Replicate:R3 | Time:48	Sample source:Culture | Species:Clostridium innocuum | Media:Gifu | Replicate:R2 | Time:24	Sample source:Culture | Species:Clostridium innocuum | Media:Gifu | Replicate:R2 | Time:0	Sample source:Culture | Species:Clostridium innocuum | Media:Gifu | Replicate:R3 | Time:0	Sample source:Culture | Species:Clostridium innocuum | Media:Gifu | Replicate:R1 | Time:0	Sample source:Culture | Species:Clostridium innocuum | Media:Gifu | Replicate:R3 | Time:24	Sample source:Culture | Species:Clostridium innocuum | Media:Gifu | Replicate:R2 | Time:48	Sample source:Culture | Species:Clostridium innocuum | Media:Gifu | Replicate:R1 | Time:6	Sample source:Culture | Species:Clostridium innocuum | Media:Gifu | Replicate:R1 | Time:48	Sample source:Culture | Species:Clostridium innocuum | Media:Gifu | Replicate:R3 | Time:6	Sample source:Culture | Species:Clostridium innocuum | Media:Gifu | Replicate:R2 | Time:6	Sample source:Culture | Species:Clostridium innocuum | Media:Gifu | Replicate:R1 | Time:24	Sample source:Culture | Species:Streptococcus infantis | Media:Gifu | Replicate:R3 | Time:6	Sample source:Culture | Species:Streptococcus infantis | Media:Gifu | Replicate:R1 | Time:48	Sample source:Culture | Species:Streptococcus infantis | Media:Gifu | Replicate:R1 | Time:0	Sample source:Culture | Species:Streptococcus infantis | Media:Gifu | Replicate:R3 | Time:0	Sample source:Culture | Species:Streptococcus infantis | Media:Gifu | Replicate:R3 | Time:48	Sample source:Culture | Species:Streptococcus infantis | Media:Gifu | Replicate:R2 | Time:0	Sample source:Culture | Species:Streptococcus infantis | Media:Gifu | Replicate:R3 | Time:24	Sample source:Culture | Species:Streptococcus infantis | Media:Gifu | Replicate:R1 | Time:6	Sample source:Culture | Species:Streptococcus infantis | Media:Gifu | Replicate:R2 | Time:48	Sample source:Culture | Species:Streptococcus infantis | Media:Gifu | Replicate:R1 | Time:24	Sample source:Culture | Species:Streptococcus infantis | Media:Gifu | Replicate:R2 | Time:24	Sample source:Culture | Species:NA | Media:Gifu | Replicate:R3 | Time:0	Sample source:Culture | Species:NA | Media:Gifu | Replicate:R1 | Time:6	Sample source:Culture | Species:NA | Media:Gifu | Replicate:R1 | Time:0	Sample source:Culture | Species:NA | Media:Gifu | Replicate:R3 | Time:6	Sample source:Culture | Species:NA | Media:Gifu | Replicate:R2 | Time:24	Sample source:Culture | Species:NA | Media:Gifu | Replicate:R2 | Time:48	Sample source:Culture | Species:NA | Media:Gifu | Replicate:R3 | Time:48	Sample source:Culture | Species:NA | Media:Gifu | Replicate:R3 | Time:24	Sample source:Culture | Species:NA | Media:Gifu | Replicate:R1 | Time:48	Sample source:Culture | Species:NA | Media:Gifu | Replicate:R1 | Time:24	Sample source:Culture | Species:NA | Media:Gifu | Replicate:R2 | Time:0	Sample source:Culture | Species:NA | Media:Gifu | Replicate:R2 | Time:6	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Gifu | Replicate:R2 | Time:48	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Gifu | Replicate:R3 | Time:48	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Gifu | Replicate:R3 | Time:24	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Gifu | Replicate:R1 | Time:0	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Gifu | Replicate:R1 | Time:6	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Gifu | Replicate:R3 | Time:6	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Gifu | Replicate:R2 | Time:24	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Gifu | Replicate:R1 | Time:24	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Gifu | Replicate:R2 | Time:6	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Gifu | Replicate:R3 | Time:0	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Gifu | Replicate:R2 | Time:0	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Gifu | Replicate:R1 | Time:48	Sample source:Culture | Species:Bifidobacterium longum | Media:Gifu | Replicate:R1 | Time:6	Sample source:Culture | Species:Bifidobacterium longum | Media:Gifu | Replicate:R3 | Time:24	Sample source:Culture | Species:Bifidobacterium longum | Media:Gifu | Replicate:R3 | Time:0	Sample source:Culture | Species:Bifidobacterium longum | Media:Gifu | Replicate:R1 | Time:0	Sample source:Culture | Species:Bifidobacterium longum | Media:Gifu | Replicate:R3 | Time:48	Sample source:Culture | Species:Bifidobacterium longum | Media:Gifu | Replicate:R1 | Time:24	Sample source:Culture | Species:Bifidobacterium longum | Media:Gifu | Replicate:R2 | Time:0	Sample source:Culture | Species:Bifidobacterium longum | Media:Gifu | Replicate:R2 | Time:24	Sample source:Culture | Species:Bifidobacterium longum | Media:Gifu | Replicate:R2 | Time:6	Sample source:Culture | Species:Bifidobacterium longum | Media:Gifu | Replicate:R3 | Time:6	Sample source:Culture | Species:Bifidobacterium longum | Media:Gifu | Replicate:R2 | Time:48	Sample source:Culture | Species:Bifidobacterium longum | Media:Gifu | Replicate:R1 | Time:48	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Mega | Replicate:R2 | Time:24	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Mega | Replicate:R1 | Time:24	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Mega | Replicate:R2 | Time:48	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Mega | Replicate:R1 | Time:6	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Mega | Replicate:R3 | Time:6	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Mega | Replicate:R3 | Time:48	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Mega | Replicate:R3 | Time:24	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Mega | Replicate:R2 | Time:0	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Mega | Replicate:R3 | Time:0	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Mega | Replicate:R1 | Time:48	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Mega | Replicate:R1 | Time:0	Sample source:Culture | Species:Streptococcus parasanguinis | Media:Mega | Replicate:R2 | Time:6	Sample source:Culture | Species:Bifidobacterium longum | Media:Mega | Replicate:R1 | Time:6	Sample source:Culture | Species:Bifidobacterium longum | Media:Mega | Replicate:R2 | Time:24	Sample source:Culture | Species:Bifidobacterium longum | Media:Mega | Replicate:R3 | Time:0	Sample source:Culture | Species:Bifidobacterium longum | Media:Mega | Replicate:R1 | Time:48	Sample source:Culture | Species:Bifidobacterium longum | Media:Mega | Replicate:R1 | Time:24	Sample source:Culture | Species:Bifidobacterium longum | Media:Mega | Replicate:R3 | Time:48	Sample source:Culture | Species:Bifidobacterium longum | Media:Mega | Replicate:R2 | Time:6	Sample source:Culture | Species:Bifidobacterium longum | Media:Mega | Replicate:R2 | Time:48	Sample source:Culture | Species:Bifidobacterium longum | Media:Mega | Replicate:R1 | Time:0	Sample source:Culture | Species:Bifidobacterium longum | Media:Mega | Replicate:R3 | Time:6	Sample source:Culture | Species:Bifidobacterium longum | Media:Mega | Replicate:R2 | Time:0	Sample source:Culture | Species:Bifidobacterium longum | Media:Mega | Replicate:R3 | Time:24	Sample source:Culture | Species:NA | Media:Mega | Replicate:R3 | Time:48	Sample source:Culture | Species:NA | Media:Mega | Replicate:R1 | Time:0	Sample source:Culture | Species:NA | Media:Mega | Replicate:R3 | Time:24	Sample source:Culture | Species:NA | Media:Mega | Replicate:R1 | Time:24	Sample source:Culture | Species:NA | Media:Mega | Replicate:R2 | Time:0	Sample source:Culture | Species:NA | Media:Mega | Replicate:R1 | Time:48	Sample source:Culture | Species:NA | Media:Mega | Replicate:R3 | Time:0	Sample source:Culture | Species:NA | Media:Mega | Replicate:R2 | Time:24	Sample source:Culture | Species:NA | Media:Mega | Replicate:R2 | Time:48	Sample source:Culture | Species:NA | Media:Mega | Replicate:R2 | Time:6	Sample source:Culture | Species:NA | Media:Mega | Replicate:R1 | Time:6	Sample source:Culture | Species:NA | Media:Mega | Replicate:R3 | Time:6	Sample source:Culture | Species:Streptococcus infantis | Media:Mega | Replicate:R2 | Time:24	Sample source:Culture | Species:Streptococcus infantis | Media:Mega | Replicate:R1 | Time:24	Sample source:Culture | Species:Streptococcus infantis | Media:Mega | Replicate:R1 | Time:48	Sample source:Culture | Species:Streptococcus infantis | Media:Mega | Replicate:R1 | Time:6	Sample source:Culture | Species:Streptococcus infantis | Media:Mega | Replicate:R3 | Time:6	Sample source:Culture | Species:Streptococcus infantis | Media:Mega | Replicate:R3 | Time:48	Sample source:Culture | Species:Streptococcus infantis | Media:Mega | Replicate:R2 | Time:0	Sample source:Culture | Species:Streptococcus infantis | Media:Mega | Replicate:R2 | Time:48	Sample source:Culture | Species:Streptococcus infantis | Media:Mega | Replicate:R3 | Time:24	Sample source:Culture | Species:Streptococcus infantis | Media:Mega | Replicate:R2 | Time:6	Sample source:Culture | Species:Streptococcus infantis | Media:Mega | Replicate:R3 | Time:0	Sample source:Culture | Species:Streptococcus infantis | Media:Mega | Replicate:R1 | Time:0	Sample source:Culture | Species:Clostridium innocuum | Media:Mega | Replicate:R3 | Time:6	Sample source:Culture | Species:Clostridium innocuum | Media:Mega | Replicate:R1 | Time:24	Sample source:Culture | Species:Clostridium innocuum | Media:Mega | Replicate:R2 | Time:24	Sample source:Culture | Species:Clostridium innocuum | Media:Mega | Replicate:R3 | Time:48	Sample source:Culture | Species:Clostridium innocuum | Media:Mega | Replicate:R3 | Time:0	Sample source:Culture | Species:Clostridium innocuum | Media:Mega | Replicate:R1 | Time:48	Sample source:Culture | Species:Clostridium innocuum | Media:Mega | Replicate:R2 | Time:48	Sample source:Culture | Species:Clostridium innocuum | Media:Mega | Replicate:R2 | Time:0	Sample source:Culture | Species:Clostridium innocuum | Media:Mega | Replicate:R3 | Time:24	Sample source:Culture | Species:Clostridium innocuum | Media:Mega | Replicate:R1 | Time:6	Sample source:Culture | Species:Clostridium innocuum | Media:Mega | Replicate:R1 | Time:0	Sample source:Culture | Species:Clostridium innocuum | Media:Mega | Replicate:R2 | Time:6
15R-15-methyl PGA2 [iSTD]	638480	649956	655137	694051	755564	593125	687395	710874	582409	671971	668072	644547	554166	648720	988977	564104	578697	595592	680064	611648	620773	615880	612581	593934	662642	590654	608378	717260	680397	746130	768922	700231	674453	690901	724686	876349	755746	644301	721148	687355	712026	678744	651143	642021	706391	751114	679256	680207	702424	689309	669035	659101	640233	591394	640130	550717	665169	681121	573341	746964	724461	718787	704849	685201	682839	863566	822988	843588	893762	790119	788480	723959	803383	970864	813920	785057	839920	795975	808638	855409	918788	729783	995385	702590	688889	635483	960798	982882	877470	739010	684121	729386	662776	810124	616715	613982	1034738	731193	722040	893860	683746	778703	731698	835635	657609	802556	765683	834582	670056	687771	584435	739717	698296	809606	744089	607858	618544	752869	714262	648464	821465	691620	744704	784532	774056	798564	707271	697052	929367	713746	802662	757253	771212	778588	876094	738585	725209	731106	720583	655091	803137	729046	717301	734145	757012	699222	944926	743573	746186	686604	789858	668126	662242	716131	684277	673081	646333	759087	617453	665905	614597	747144	651336	657948	648994	733376	804118	836285	858412	662850	659038	636972	838170	620856	731464	611483	624710	753868	580760	642739	631333	638266	656894	773779	628988
15S-15-methyl PGE2 [iSTD]	595526	599008	608997	619241	626923	623570	639355	643233	623638	624232	628128	635873	618588	721379	626151	608009	591475	626169	634050	609007	628231	628908	639475	599810	596654	594810	593770	625715	671520	644068	639498	650407	640998	629201	649906	612448	641875	605334	633858	598036	618671	636181	589208	586094	606821	643388	595704	589463	639836	618994	615233	650501	665524	664391	660648	629633	631654	659465	652594	689791	613757	611261	610213	580159	603632	610589	567267	594509	655496	592730	581867	696004	622984	614691	749174	605651	654647	663359	733318	629493	666899	777267	592993	542612	599744	623311	606058	616375	591615	561852	556879	555500	549106	560037	557637	639364	578029	563100	581136	562607	568054	572134	623901	591300	619129	575682	626776	804765	590522	554362	602284	562383	561635	583843	561762	632408	590370	553375	656624	584856	527336	584299	599714	542359	598055	607279	568023	595382	573827	609679	579530	568926	591288	569654	712422	648776	619924	587011	644190	577644	688619	614750	630160	708043	682877	598403	647747	591727	632607	648387	635949	642382	598216	641082	649507	584037	599937	645719	748826	629280	810266	630909	612124	612407	714686	594815	625180	671118	624600	623264	662965	644875	625614	601616	676094	630592	628036	600819	644961	681913	643137	654573	688784	695517	601724
15S-15-methyl PGE1 [iSTD]	809947	831548	839535	876771	877128	865816	864742	892029	875230	852326	821267	863458	855341	836868	909355	831928	795614	842018	854855	806699	827352	830672	851762	816631	804457	789121	794411	812049	854156	834959	824787	849299	847454	829576	877118	811257	849916	777027	852193	796061	777151	837917	774060	770404	792298	838763	813591	769987	800887	799763	810949	860355	870887	855073	852678	832093	820513	849532	846532	833919	821212	784010	797610	804366	786873	829890	752588	881714	780594	786336	787958	907695	799175	986900	872812	792034	809460	773925	815811	768870	771932	779776	770089	744741	787285	734497	777110	788282	756447	920956	741749	732887	815532	738784	727543	815577	731793	756361	809536	786123	753009	824519	797494	777256	802025	747938	983805	915827	785026	767868	794014	763566	802075	882196	841452	746585	931736	733710	823414	751362	734955	833657	805111	902297	889489	981114	771848	850293	779779	785275	811257	826730	845667	835287	834669	918545	826731	902681	899007	878491	796563	802133	949462	895284	947501	931695	881120	849905	880241	946282	828123	870633	851798	824186	820314	805740	860081	794137	844562	929942	823244	847874	986464	813310	852003	862089	817345	951951	893201	900381	801930	812384	877612	795782	867572	809591	783542	777443	878297	817909	792063	837145	907552	821129	709105
Salicyluric acid	11	3	8	16	8	3	14	8	8	8	5	9	5	9	9	5	4	3	3	8	7	3	12	9		6	6	7	2	6	12	7	2	8	8	3	8	4	9	6	8	20	12	6	12	8	6	7	10	6	5	8	7	5	10	6	7	6	4	7	2	6	1	6	5	6	106	99	110	69	74	103	107	112	93	62	77	99	80	91	71	66	101	89	120	75	72	65	78	112	84	71	65	33	58	100	55	91	52	57	65	79	64	90	55	69	49	97	86	68	47	67	57	76	97	80	74	81	80	47	81	58	103	93	80	275	287	330	346	279	192	291	324	389	348	382	316	296	346	391	356	309	321	322	417	378	338	463	371	404	362	413	387	410	396	410	355	451	332	412	400	324	327	358	291	284	351	357	358	297	254	370	392	336	333	319	267	414	318	322	422	332	362	398	366
Mandelic acid	289	364	346	212	349	182	355	343	187	258	331	297	175	309	321	168	155	154	144	151	155	160	157	134	129	147	145	306	165	136	299	307	267	280	278	269	262	175	271	141	196	240	247	221	256	261	276	117	215	302	140	149	184	172	164	191	167	173	192	152	168	188	152	175	152	299	1098	1128	1356	1355	1510	1114	1098	919	1076	887	978	1100	1432	1318	1354	1242	1514	1374	1546	1318	1553	1439	1653	1283	1320	1300	1221	1349	1327	1310	1183	1334	1288	1211	1145	1839	1997	1943	1206	1859	2001	1892	1974	1818	1186	1102	1896	1168	1146	1136	1224	1192	1116	1118	1073	1104	1222	1229	1335	390	402	380	387	403	390	374	289	262	437	292	427	374	322	265	321	324	343	299	301	301	324	304	353	302	283	293	296	265	262	280	257	288	240	254	249	372	417	418	390	407	388	240	365	385	387	234	247	229	251	265	249	263	309	266	272	267	260	266	242
Salicylic acid	117	108	106	141	347	123	352	354	137	200	344	228	127	331	359	130	129	128	133	133	129	136	122	122	120	117	116	296	121	118	258	216	244	256	246	262	252	145	246	109	132	180	186	141	161	148	175	95	171	181	88	99	102	99	107	116	98	99	97	112	118	118	113	119	120	161	715	750	918	914	861	745	690	637	670	676	598	670	913	1097	699	664	1074	659	952	672	1005	1001	958	606	630	611	578	627	617	605	594	636	574	604	541	877	885	881	537	836	911	934	877	765	530	501	802	721	732	535	581	745	740	581	721	746	755	850	915	350	349	347	319	334	340	335	185	155	391	179	372	241	220	201	192	218	217	206	210	199	192	188	242	243	202	218	191	193	214	210	187	195	203	220	214	294	354	371	329	378	429	219	369	390	361	212	222	200	230	229	207	233	230	254	253	267	264	275	244
Gingerol	1116	737	1104	864	1033	859	942	895	985	1020	991	962	929	802	1048	1000	967	930	945	990	876	877	896	988	936	1019	1042	986	996	972	1034	885	1136	1049	925	1107	915	959	920	919	1058	911	944	868	979	867	1087	884	1119	997	1103	1079	914	962	872	826	933	892	871	946	1076	1108	999	976	925	993	835	899	828	1089	1000	1015	878	871	1100	1028	1021	935	1018	979	1221	974	996	1032	863	801	939	828	953	1106	1147	900	916	1026	911	872	819	977	878	1096	690	1063	844	869	847	1161	739	829	1143	688	889	764	1318	1061	778	796	805	1061	1097	870	894	1018	1045	749	860	945	969	1051	777	798	920	857	1038	893	944	1024	969	1032	821	746	705	1060	1042	896	1026	881	912	782	810	843	1044	811	727	875	1075	851	823	1156	817	884	1044	817	921	917	834	1069	930	963	915	948	1209	940	1104	964	1020	907	1129	996	946	865	1082	975	974	1006	1163
p-Hydroxyphenylacetic acid	59	83	76	75	135	80	141	135	74	67	132	130	93	139	128	71	74	99	71	83	62	74	75	72	105	91	72	157	91	91	159	139	143	152	142	148	151	71	150	84	78	167	113	112	181	98	144	100	205	225	112	202	206	212	211	253	235	272	326	233	262	329	217	437	462	437	4071	3941	2749	2439	2706	3622	3152	2461	2672	2042	1967	3060	2473	3129	1561	1574	3137	1366	2755	1865	3121	2163	3120	1157	1205	1160	1218	1144	1230	1235	1318	1251	1242	1029	1278	2747	2909	2781	1103	2411	2615	2858	3040	2945	1297	1205	2339	2196	2526	1318	1192	2062	1858	1159	2092	2576	2253	2515	2911	93	75	73	65	68	68	72	36	47	83	50	84	51	54	57	68	71	74	68	98	77	76	81	113	70	96	67	94	78	96	81	51	91	82	65	82	117	181	187	149	122	189	70	193	216	125	81	84	104	108	112	103	80	107	106	115	109	105	98	108
Hexose	24730	21899	22415	24641	13175	35266	13689	11566	36237	26369	15584	23597	36557	15335	15745	35293	36030	36526	35944	35449	33757	35667	36370	36620	38314	38438	38544	12349	39141	35725	11763	23120	23059	21493	9811	9332	9229	40239	11632	37558	28916	10392	10444	25851	10982	28190	10096	36967	10446	8953	34411	9896	11129	9357	19884	10129	10195	19131	10848	31759	32934	20910	33661	17500	18189	19374	26408	28213	53977	58582	61724	27547	24650	28209	24433	34014	31330	29435	53517	36302	56907	59961	32075	58318	35184	52808	35162	35276	38714	59091	55214	62822	59425	61874	56838	59523	62217	61153	58818	60972	53708	28763	30533	33639	61764	34264	34740	31814	31081	34979	59655	62550	28803	49180	29687	59657	56940	28459	29791	57362	27299	45554	47290	27938	29313	40922	49815	42151	40153	47825	45574	50859	70244	78204	46441	69932	40490	65937	47895	80537	54223	47305	45302	64695	48660	69955	70756	84978	42109	78490	75473	79578	82656	76698	84639	79760	81891	65530	75186	77826	87636	52581	46883	45568	54775	55830	47778	79011	49596	54343	56117	79605	84045	60736	26200	27547	22286	75102	20522	21099	72752	23059	52407	70490	60186
P-Cresol glucuronide	277	255	246	635	899	470	892	864	503	690	912	913	550	950	887	624	664	632	634	619	715	686	672	672	633	638	649	981	666	619	1037	993	1054	998	1040	967	1007	660	968	571	676	993	980	856	985	789	975	605	998	1075	531	611	662	601	564	641	608	549	598	695	647	643	550	613	529	711	378	337	464	481	494	365	347	394	342	401	404	315	504	549	448	389	526	413	470	396	470	575	538	400	405	377	351	394	382	383	337	387	404	391	364	484	496	474	329	399	453	435	435	430	365	312	435	401	364	319	347	389	340	309	379	366	367	371	411	13	19	9	9	13	16	13	12	22	21	12	22	15	26	16	25	14	26	17	19	21	18	11	20	25	19	23	20	14	12	18	12	10	9	13	10	28	15	19	12	20	21	11	19	25	12	24	23	11	14	16	10	21	10	12	23	18	30	20	19
3R-hydroxy-octadecanoic acid				2	9	44	19	10	5	31	7	25	49		12	5		5		42	111	137		15	80		45	95	50	3	6	2	2	17	19	38	4	8	6	4		12	31	14	4	1	18	15		26		255	379		21	659	37	17	49	94	186	64		371	636	174		75	101			408	275	22	69	63	56	68	11			10	6	1	2	2	10	11	29	15	17		16				26	34		73	33	48	208	13	114		54	152	99	67	28	42	34	13	12	21	40	21	13	30	5	16	34	30	10	32	21	6	40	6	9	17	12	16	13	18	36	12	28	10	5	8	23	2	10	14	1	3	28	4	7	2		20	16	3	40	5	5	37	58	20	58	24	38	66	98	127	64	51	87	20	136	11	4		12	32	48	128	10		25	14	14
PGB2	418	439	435	426	436	440	433	453	444	431	429	425	466	376	400	393	449	409	418	439	401	501	408	378	395	403	380	379	415	425	417	423	423	424	399	408	352	370	378	387	394	399	371	383	510	343	353	373	454	382	413	428	473	453	436	449	457	449	455	519	477	493	491	532	640	514	258	296	336	364	405	424	321	392	432	427	411	379	439	373	378	412	353	405	385	440	452	419	431	476	349	350	336	388	336	394	408	411	431	382	402	390	403	421	403	392	387	383	404	378	361	363	415	389	430	392	399	378	388	382	398	363	381	372	406	360	391	402	381	331	372	372	396	373	411	454	382	426	388	386	361	413	425	437	410	404	412	436	438	404	409	430	399	454	406	390	442	444	433	422	421	447	445	504	422	428	443	416	424	431	422	448	422	406	442	433	439	451	486	390	441	426	381	462	431
TXB2	74	34	62	71	71	56	12	18	69	63	24	65	57	80	52	70	67	62	77	69	58	85	81	65	80	39	62	16	84	78	25	27	71	35	73	61	71	69	28	66	71	66	63	60	72	70	54	71	83	75	72	57	78	77	63	80	60	70	61	61	71	35	61	56	70	65	69	148	156	116	124	62	143	105	117	123	138	100	127	139	99	119	131	130	110	129	141	147	127	135	110	106	101	115	119	107	123	113	121	115	105	116	127	106	100	104	122	88	105	109	112	86	97	95	95	104	105	98	124	99	91	126	96	112	112	5	3	5	5	2	4	3	6	4	6	6	9	9	11	9	8	4	9	11	4	5	12	8	5	6	5	10	7	12	11	10	10	9	7	7	14	11	4	13	9	7	7	7	8	7	7	6	7	7	9	6	9	9	9	5	8	7	9	6	5
Isovaleric and or Methylbutyric acid	2129	1839	2007	33	66	33	73	60	36	52	62	47	27	58	78	4	3	4	3	3	5	5	4	4	3	4	3	38	19	14	28	28	26	34	26	34	23	19	29	15	18	22	19	17	23	23	17	14	16	21	15	19	19	20	18	20	20	23	18	20	21	19	23	7	5	3	240	225	316	315	312	234	235	215	232	202	217	221	318	315	287	290	352	263	329	275	307	306	329	223	237	229	209	233	225	213	213	221	213	212	189	255	322	303	210	298	302	337	313	271	210	185	288	245	238	218	205	213	223	211	223	222	238	237	241	819	845	839	866	877	868	862	489	474	944	453	974	758	587	506	489	528	512	576	525	557	630	541	599	571	521	509	508	485	480	510	460	502	437	479	473	756	890	915	817	881	954	461	873	898	858	466	504	486	613	590	573	553	670	687	578	734	649	613	631
3-Methyladipic acid	130	143	139	178	173	144	179	202	142	177	178	173	158	188	180	150	140	151	150	137	133	152	141	146	158	133	140	195	142	145	172	226	209	219	183	188	154	152	187	141	183	201	190	177	219	195	199	173	204	215	152	226	211	241	199	235	241	239	219	163	183	231	194	189	238	241	2166	1996	1090	1109	1250	2600	2240	2142	2104	2075	1965	2148	2106	4115	925	800	3925	815	2972	1726	3559	3269	3220	963	668	805	805	669	631	914	948	652	864	713	765	2854	2767	3081	816	3103	3036	2999	3048	3203	904	779	2706	2118	3144	759	805	3595	3274	766	2753	2300	2244	3437	3673	139	140	144	114	147	135	127	166	148	125	139	127	90	77	149	127	123	133	112	81	144	94	165	114	146	128	108	162	121	176	143	114	142	142	164	151	135	146	169	135	154	129	146	161	152	158	126	179	192	151	194	193	219	205	217	226	194	278	222	340
Azelaic acid	535667	517585	550029	597783	820604	532808	754267	820232	555388	603967	796255	727027	487082	829125	857375	540602	531271	554526	533210	560874	529834	600604	549040	537632	528082	521834	535919	826494	1071323	560353	785960	724965	795777	753559	754941	793932	666770	654858	703654	493477	558065	658582	639155	566058	630911	606851	632346	470762	573613	630018	442289	499493	539042	481970	505820	525872	514746	541663	509381	505474	509916	572748	526784	480778	506526	556401	8726188	8781818	9388654	8988578	9444922	8630141	8607636	8638411	8802416	8889652	8799747	8765209	8684913	8211443	9182765	8975121	8324865	9006948	8128186	8363770	8475288	8365442	8578476	9099184	8920625	8888156	8968589	9120720	8592327	8926661	8990076	9017449	8865860	8977190	8822208	9358735	10133337	9348447	8710808	8390047	8640981	9522580	9539454	8758618	8919471	8671406	9719078	8650880	8030407	8728864	8980789	8323379	8102648	8868003	7846797	7860427	8660644	8162325	8253324	211875	298575	337689	249902	159555	418001	319266	102767	99247	345865	100435	260702	217978	261499	94720	291233	268571	285079	156215	288194	109113	195633	94472	281300	105270	121397	72504	90893	97433	101830	94166	88685	90782	105383	76804	83727	253268	359145	338475	206078	149265	330350	101552	301023	402844	159594	95918	103186	90621	168712	168019	153704	92982	196859	166357	99528	188061	128530	106925	105374
Sebacic acid	4937	4851	5097	4322	5161	4381	5160	5327	4482	4386	5284	4358	4262	5182	5155	4391	4449	4428	4522	4427	4568	4691	4803	4442	4444	4438	4379	5116	4803	4714	5286	5257	5237	4913	5104	5027	4975	4304	4887	4159	4109	4246	4051	4031	4086	4087	4122	4170	4284	4181	4268	4350	4288	4302	4523	4314	4266	4390	4318	4433	4479	4406	4340	4369	4369	4461	8903	10914	11770	12579	11388	9747	9202	10069	9611	10162	10503	10642	11739	11479	11787	11530	11633	12449	11351	10711	11822	11475	12320	12985	14039	13153	11193	13155	12975	12289	12127	12871	12256	14060	13337	11552	12117	11941	11855	11065	11896	12406	10650	9727	11592	10289	9774	10425	10235	11372	11493	10361	10207	11083	10029	10738	11074	12249	11981	4697	4639	4348	4348	4625	4646	4493	4746	4812	4871	4902	4890	4916	5151	4533	4869	4842	4767	4859	4788	4745	4766	4653	4793	4455	4643	4691	4552	4792	4485	4500	4498	4552	4456	4593	4545	4867	4960	4678	4654	4900	4908	4616	4793	4706	4541	4804	4898	4590	4406	4413	4548	4495	4654	4741	4502	4415	4587	4751	4558
Undecanedioic acid	2681	2670	2669	2760	2790	2791	2748	2741	2852	2818	2638	2787	2679	2772	2705	2774	2788	2770	2828	2814	2780	2899	2975	2732	2718	2763	2713	2678	2941	2914	2836	2827	2939	2686	2772	2766	2757	2801	2728	2658	2649	2683	2581	2544	2626	2598	2604	2559	2669	2603	2746	2817	2840	2808	2870	2753	2812	2744	2715	2747	2728	2842	2807	2822	2807	2815	7134	7782	7867	7545	7820	6718	7269	7602	7650	8196	7868	8296	8108	7730	7661	7463	7604	7679	7714	7491	8326	7672	7596	7681	7858	7719	8165	7967	7826	8192	7733	8416	7812	8223	7816	7752	7537	7485	7499	7339	7704	7867	7547	7325	7601	7639	7538	7814	7677	7634	7882	7761	7794	7727	7569	7896	8080	8057	8403	2656	2689	2626	2586	2783	2734	2734	2826	2919	2953	2900	3230	3198	3232	2801	3020	3212	3156	3122	3070	2828	3056	2722	3129	2659	2807	2833	2722	2885	2661	2629	2772	2407	2685	2760	2805	3070	3400	3133	3572	3512	2846	2780	3002	3005	3190	2851	3003	2815	2997	2729	2643	2763	2701	2607	2822	2762	2931	2873	2826
Dodecanedioic acid	1800	1826	1832	1870	1899	1911	1885	1857	1898	1892	1834	1910	1844	1857	1846	1841	1795	1836	1866	1842	1850	1879	1939	1799	1804	1798	1765	1878	1928	1904	1893	1922	1895	1859	1860	1863	1885	1788	1875	1798	1846	1873	1773	1809	1866	1756	1784	1737	1895	1829	1903	1985	2003	1948	1983	1897	1936	1933	1895	1917	1916	1928	1898	1889	1925	1893	3016	2704	2870	2689	2769	2817	2953	2778	3040	2859	2927	3283	3023	2718	2760	2776	2876	2793	2904	2763	3131	3200	2975	2805	2909	2779	2621	2744	2740	2744	3023	2904	2831	2908	2928	3018	2893	2679	2742	2609	2751	2577	2513	2455	2740	2738	2708	2726	2847	2690	2826	2774	2747	2707	2689	2726	2809	2764	2820	1811	1868	1824	1757	1898	1809	1872	1847	1809	1996	1835	2003	1981	1970	1794	1898	1832	1880	1899	1936	1850	1826	1742	1840	1696	1844	1757	1700	1759	1633	1652	1655	1652	1674	1776	1767	1841	1954	1843	1857	1926	1846	1666	1916	1760	1845	1741	1905	1742	1818	1720	1660	1695	1710	1655	1712	1816	1772	1799	1737
Tetradecanedioic acid	811	720	792	761	797	826	885	818	825	809	839	828	835	798	773	774	768	816	751	813	907	866	842	715	733	705	699	686	776	759	759	754	744	752	740	790	732	779	771	755	703	808	732	743	884	770	759	683	784	746	838	785	812	768	802	751	822	824	797	919	786	801	764	808	901	776	972	996	1057	1017	836	996	855	868	964	1099	845	908	921	844	832	917	1002	989	947	905	1009	1229	943	1052	1080	1037	945	978	860	967	823	1094	857	1039	1014	962	901	942	1089	872	799	817	809	884	931	907	956	877	878	910	897	975	858	869	770	838	908	791	834	776	661	775	729	927	654	722	815	747	731	768	876	976	776	864	779	841	831	759	849	782	890	826	907	925	908	963	904	930	988	923	815	875	903	935	923	991	886	1286	863	961	914	991	924	824	844	868	870	821	837	763	959	891	911	828	812	763	696	729	693
Hexadecanedioic acid	302	266	634	621	560	635	624	523	575	531	550	576	698	517	492	534	557	514	592	429	531	637	512	564	546	378	527	471	643	594	665	580	573	481	558	529	657	587	609	497	536	627	575	542	764	688	458	521	626	683	601	712	728	495	588	600	628	698	521	625	547	597	514	568	680	586	590	680	525	579	683	730	663	560	486	629	399	551	477	491	541	648	655	560	633	514	535	535	459	512	545	378	502	518	464	506	485	452	359	596	499	795	736	900	472	766	675	1468	775	855	547	528	1060	468	607	550	586	503	462	476	668	515	681	465	587	426	569	474	468	522	585	599	479	523	613	643	561	548	708	657	615	458	691	608	519	464	617	471	715	602	518	571	546	572	539	495	744	672	662	625	715	577	631	783	748	694	562	655	739	580	591	635	568	630	583	686	610	541	633	758	583	507	831	719	627
Eicosanedioic acid	3		5		4	9	9	15	2	8	2	3	10	2	5	12	15	13		7	7	4	4	8	6	1	11	15	9	14	3	3	5	6	2	17	2		4	13			2	5	2			2	1		4	2	12	3	3	9	3	7	7	40	16	3	11	14	14	5	154	30	144		255	49	96	11				79		3	18	45	15	10	18			6	2	13	37	30	12	3		14	15		24	35	12	152	125	139	37	54	38	134	182	77	164	170	121		12	186	143	16	30	276	8	4	3	33	13	105	310	94	360	283	54	216	19	15	438	66	225	15	316		234	21	423	20	49	3	178		229	26	21		45	53		7	39	17	50	39	16		217	25	320	149	245	106	243	203	99	68	47	9	10	9	27			16	20	17	32		
Glycolic acid	28	42	44	20	11	31	6	9	41	36	15	15	53	14	15	31	34	70	36	42	50	71	60	56	69	14	61	11	36	45	12	19	7	35	8	14	9	36	19	62	42	7	2	44	9	26	11	55	7		52	13	5	8	6		5	15	3	24	25	8	31	16	14	11	15	10	121	68	119	26		3	31	14	17	10	67		78	101		91	2	43	17		4	86	77	67	74	102	48	55	47	66	69	89	65	2	7	9	82	4	6	2	3		74	63	4	26		84	75			68		25	52	1	25	92	196	138	97	179	133	224	391	399	182	310	100	333	204	381	262	181	197	258	180	307	313	413	152	363	366	343	324	244	357	249	388	285	252	319	322	111	95	50	142	155	119	211	105	129	168	240	235	150	50	35	48	255	40	57	233	43	153	256	148
Hydroxypropionic acid	12993	12949	9605	142799	352159	30792	362538	396856	33404	144361	311769	153697	29769	312177	332868	23432	18466	15665	15122	13944	17550	12385	14454	13796	13147	13596	13637	352390	34359	26275	363088	208549	217033	197962	389796	403512	393191	46860	347224	25807	107629	152514	197005	130049	183775	142155	185647	20657	196083	206579	20093	70379	80966	65282	46267	61878	60445	43804	68827	15584	18652	40926	14619	2183	1884	122669	25170	25396	9600	9173	12020	26965	26922	21957	23432	20428	21547	24033	57336	108119	13565	12769	142414	13559	135244	42338	129941	111791	138457	11129	7996	8067	7191	7943	7297	6563	6549	7640	7102	6939	6867	154840	152193	162445	18185	149199	147314	167515	161103	137234	18421	14195	148412	53992	67648	12752	11077	63905	63091	11419	52816	54413	47350	66021	67121	189631	175639	180759	189893	180642	162020	187245	30898	19483	203728	27251	159307	48399	43213	15971	46470	41993	46074	43702	41306	15013	44645	14779	47239	16427	11359	10857	10215	9055	9800	8108	8817	8247	8075	8336	8254	136672	149951	169950	135970	141950	180617	28382	136199	158935	140172	25477	19344	16246	42262	45962	47454	13248	42342	51924	13772	46622	17532	12016	12311
2-Methyl-3-hydroxybutyric acid	93366	99031	91791	414	140	761	133	131	873	443	123	381	799	135	143	890	877	915	875	838	981	1004	930	868	924	953	947	163	960	848	171	447	390	462	174	153	191	862	318	798	347	318	286	279	314	268	269	744	284	344	785	6835	9866	8994	4319	9226	8362	5596	8105	954	891	5314	781	1845	1905	3642	8203	6003	3480	3069	3284	6884	6773	3805	6763	3352	4128	6458	2359	1669	3459	3128	1997	2889	1579	2169	1765	1562	1625	3352	3346	3349	3435	3763	3563	3603	3265	3984	3584	2939	3454	3135	2987	2756	3386	1855	1988	2995	3014	1880	3431	3247	3227	2239	1934	3464	3819	2238	2003	3374	2066	2182	2375	2061	2205	3153	3545	2983	3935	3414	3236	3045	3429	3265	3412	3291	3781	2392	2281	3391	2171	2126	2047	2083	2076	3163	2116	3255	2283	3036	2449	2803	3145	2743	3060	2980	3241	2760	2555	3011	3124	1753	2021	1836	2367	2352	1821	3178	1537	1955	2452	3128	3166	3920	8196	7032	8526	3260	9001	8612	3277	8167	4458	3347	3645
3-Hydroxyhexanoic acid	537	507	535	14	7	2	3	4	4	13	6	14	4		3	4	3	5	2	3	2	6	2	4	4	6	3		4	2	2		3	2	3	5	3	6	1	3	14	8	4	15	7	13	6	3	5	2	5	5	3	5	7	2	1	7	4	2	2	7	3	5	8	3	22	8	3	9	6	17	10	13	33	6	11	10	7	4	2	6	5	3	5	8	11	3	1	4	4	5	5	4	6	5	4	5	6	11	4	5	5	4	6	6	15	6	7	10	3	6	5	13	5	7	7	12	9	4	10	27	29	15	17	22	15	14	31	39	18	24	76	60	20	71	34	74	10	60	19	18	11	86	21	96	46	99	29	105	50	98	70	55	67	47	42	60	58	48	66	24	30	19	42	54	21	55	17	31	49	25	47	84	128	142	165	62	176	225	75	127	130	31	122
Mevalonic acid	7692	5396	8182	179	133	130	218	137	119	201	124	151	187	178	119	104	128	142	103	99	92	114	116	124	136	97	132	144	118	110	206	157	131	141	152	165	130	147	221	121	184	177	182	138	149	196	130	126	153	184	175	147	193	183	154	189	214	219	230	107	111	159	175	698	560	124	296	323	249	382	291	380	309	337	346	234	305	322	274	403	258	348	490	257	328	290	456	385	525	285	278	302	229	348	254	245	238	305	355	307	287	450	351	441	247	526	591	504	406	457	246	295	350	275	390	300	250	277	265	221	184	327	255	297	206	915	802	718	523	562	721	829	584	688	909	786	595	464	496	745	731	459	466	457	575	690	424	551	671	836	971	1156	1113	1029	1013	795	1207	1042	926	1262	949	967	963	849	932	864	664	972	806	787	1011	1066	1115	885	1572	867	496	794	656	534	817	1139	1132	773	687
3-Hydroxyoctanoic acid	235	251	235	154	173	131	169	165	145	157	168	139	132	175	157	136	125	137	135	141	140	147	133	135	127	138	137	163	155	148	175	147	178	165	180	203	185	145	183	127	132	139	117	118	121	127	127	119	124	127	113	137	154	141	138	155	139	133	138	128	125	156	116	174	288	178	647	598	578	624	648	628	600	652	874	580	609	598	591	654	658	553	596	561	580	563	603	581	581	575	594	585	555	596	598	585	556	603	590	595	575	640	616	637	577	574	607	652	667	559	591	562	622	583	587	585	599	605	593	585	570	584	599	607	656	239	235	267	232	243	291	242	236	252	299	247	260	246	252	245	240	243	263	242	257	257	242	234	264	257	249	255	247	231	251	238	244	254	239	261	259	256	259	261	244	252	247	227	256	237	231	224	229	222	241	248	222	244	247	249	248	250	227	240	221
2-Hydroxyoctanoic acid	15	16	15	18	21	15	20	9	16	20	20	15	14	20	26	21	18	18	20	22	18	20	16	15	17	20	16	14	22	19	13	13	15	17	16	21	16	17	17	15	16	17	18	17	19	17	20	12	16	17	11	19	23	20	16	23	21	15	19	17	17	19	14	11	5	14	722	712	703	681	691	12	576	640	662	674	670	625	602	644	600	549	608	596	608	570	640	609	573	584	617	553	559	634	620	562	607	591	610	637	670	378	412	368	576	450	431	406	388	357	548	539	321	620	656	630	627	648	622	609	732	767	769	852	895	15	15	17	13	16	22	19	9	13	13	12	14	19	17	24	20	19	19	20	21	15	14	12	15	15	13	10	12	11	11	11	9	13	11	13	16	19	17	19	17	16	20	13	20	17	14	13	17	16	17	18	18	12	20	19	19	18	14	10	12
3-Hydroxydecanoic acid	81	66	82	16	17	16	16	15	21	20	20	18	18	21	16	19	17	19	22	19	20	23	22	21	17	16	19	13	20	17	16	19	16	22	19	16	16	17	16	15	17	13	18	14	17	16	16	16	20	13	17	19	20	17	21	18	21	16	18	20	21	15	22	20	13	20	16	21	20	20	15	22	21	21	20	19	17	20	13	15	19	20	17	14	12	8	13	13	16	15	13	16	15	11	14	10	16	14	17	15	16	15	9	13	16	14	17	12	18	13	17	14	13	7	13	20	17	11	14	9	15	18	13	15	18	19	13	17	17	19	15	11	21	18	18	24	22	19	15	21	19	19	19	19	22	17	19	20	17	14	22	20	21	19	17	19	18	18	18	19	16	15	19	17	14	22	15	17	19	11	22	21	29	19	22	16	18	23	28	22	31	27	29	25	25
2-Hydroxymyristic acid	63	20	72	17	28	35	17	28	12	28	33	26	50	15	34	46	31	44	49	41	25	47	27	41	39	18	30	27	20	41	39	30	28	16	28	23	15	14	9	38	10	17	17	22	35	12	9	16	25	16	12	12	18	20	30	30	37	38	22	48	38	39	36	46	36	35	28	29	23	24	25	18	19	16	26	26	22	23	14	29	26	39	22	32	19	18	23	20	23	52	36	31	31	37	29	29	40	42	38	33	29	34	30	35	39	35	36	39	29	28	38	31	28	34	28	30	29	36	26	30	20	27	16	23	22	27	26	24	24	22	21	21	33	29	27	42	38	25	29	30	35	20	29	27	25	23	27	24	38	17	36	48	25	24	26	29	26	29	22	22	31	28	30	22	24	27	35	25	30	27	35	33	12	43	29	28	21	32	25	31	36	29	28	39	28
Juniperic acid	147	74	297	143	197	269	263	261	281	226	185	146	196	152	197	346	159	168	213	196	180	218	179	177	211	188	171	146	192	174	188	191	158	166	213	192	139	201	133	177	161	317	155	201	371	344	215	162	444	333	193	857	460	428	219	477	656	297	519	230	209	321	221	243	219	198	479	432	329	259	265	628	396	291	464	276	205	341	326	343	207	208	489	222	555	211	406	262	422	199	228	174	173	203	232	192	230	195	157	175	154	1459	1331	1251	179	192	276	1253	1170	260	225	166	1650	149	214	174	173	223	265	184	280	203	176	308	330	214	217	303	174	164	232	235	266	139	287	209	259	225	254	246	289	282	263	292	314	224	243	197	207	189	218	310	64	243	201	253	271	185	187	181	163	255	199	344	277	194	174	226	257	161	207	186	207	243	259	377	230	304	320	300	290	219	71	391	188
3R-Hydroxypalmitic acid	1185	322	1125	115	149	186	132	65	27	140	170	176	141	112	254	158	154	155	219	190	118	123	139	163	197	116	122	147	131	139	149	169	193	93	126	121	104	112	119	202	104	181	84	131	152	136	190	128	166	205	149	61	278	276	143	277	253	200	300	186	178	191	168	977	2767	316	188	207	165	127	156	186	209	176	207	210	200	261	158	168	160	192	172	211	202	179	248	188	175	229	225	226	207	221	189	169	198	183	165	234	215	287	247	235	184	177	160	237	237	194	208	192	331	229	192	250	209	277	258	270	190	215	190	176	246	403	302	391	415	261	419	308	184	238	388	276	260	221	212	174	181	197	208	212	174	203	197	219	252	190	253	195	62	190	211	175	183	163	181	194	199	247	283	294	247	249	252	213	287	188	204	194	244	163	283	202	218	141	367	265	178	252	189	199	160
2-Hydroxy palmitic acid	17409	11124	17346	6124	15115	12913	16083	10078	4585	15821	10191	10547	11350	8973	17830	14582	9364	11027	17241	18054	14357	14028	10563	14613	12877	9366	10255	14120	15541	12931	21947	14857	19893	12911	10067	10528	18679	18949	11416	13484	7891	13384	13290	17226	12959	10723	15877	13503	10134	11290	16420	15739	14987	16868	17486	13419	14882	16297	18475	17740	13403	14226	16555	15705	12747	14327	8618	8716	10695	8355	10428	9170	10018	10811	11664	9873	13840	7606	7188	7339	14813	11637	14322	10150	8381	8770	9386	9759	9991	14206	13941	16328	8850	10180	17608	11946	12645	20345	14416	13800	16996	14641	7744	12729	13796	8782	12529	9071	10645	9153	13072	12005	14087	12684	15103	10340	10957	11162	12288	9087	5783	10273	9057	11502	10807	15159	17710	12769	11961	11974	12983	10629	10616	9334	9981	16933	20054	18358	17100	10786	9908	12758	11459	15344	14683	17909	24456	9604	17827	16149	20163	12620	17360	22233	15011	14327	12857	12631	14912	10562	18368	18664	24238	19155	13097	16907	17405	14206	16444	23288	16552	18022	12864	15298	16693	16940	15498	13779	16374	18587	11645	19663	19766	21325	17754
2-Hydroxyoleic acid	331	663	340	243	343	341	323	337	151	264	308	309	236	213	336	268	336	305	237	367	309	221	263	274	241	166	240	260	247	237	198	267	255	243	192	211	222	218	238	294	181	232	164	270	267	214	285	234	182	252	220	320	242	227	276	249	301	290	336	280	351	242	341	268	306	274	289	243	260	371	270	276	276	284	298	290	330	265	329	251	258	244	274	267	260	303	343	276	321	274	246	326	289	289	399	301	309	346	311	351	266	335	222	297	323	204	201	299	369	267	324	269	246	244	290	301	281	334	283	196	351	280	368	336	341	263	331	457	257	274	288	278	216	296	268	244	444	342	384	444	350	404	292	491	353	257	263	249	360	274	333	342	276	187	242	268	200	244	229	409	281	348	335	257	258	308	309	260	360	410	397	246	235	291	282	378	301	336	285	313	198	217	248	226	233
Levulinic acid	637	613	776	848	431	294	350	325	289	902	344	772	237	305	346	284	232	279	238	254	300	306	304	275	285	261	275	153	298	271	129	323	255	270	156	163	150	226	161	290	1107	271	310	1108	271	1136	360	307	251	245	263	603	579	492	1922	555	536	1925	571	261	273	1964	295	478	453	203	249	354	708	707	862	418	316	753	293	697	757	423	943	346	661	787	526	668	377	1005	344	419	345	788	949	694	813	1031	757	737	877	963	805	794	940	311	269	259	826	844	775	340	397	596	891	775	283	895	264	615	706	480	264	677	331	1516	1152	677	500	93	103	88	249	127	139	87	591	582	93	545	239	1941	635	615	218	553	273	1129	366	565	1075	605	521	584	530	579	541	560	520	523	523	546	544	521	555	591	698	625	464	679	749	557	372	636	722	543	521	1047	1441	502	567	592	688	584	508	1328	1489	548	964
butyric and or isobutyric acid	1870	1787	1977	20	17	16	23	21	20	21	16	20	17	14	24	5	8	7	8	6	6	7	7	8	8	6	10	18	12	14	11	10	14	12	9	10	11	12	10	11	10	14	14	13	16	12	11	10	13	12	13	1734	1879	1754	1199	1732	1862	1254	1724	48	45	1392	52	11	8	6	1379	1561	47	50	41	1685	1551	1113	1376	912	1149	1486	35	87	21	25	100	24	85	39	90	75	94	17	24	16	18	20	26	17	25	21	16	20	24	86	79	87	21	79	81	93	83	81	18	24	93	66	72	23	30	84	76	27	64	68	62	75	82	779	808	800	848	809	811	757	627	609	877	672	864	646	575	647	631	606	539	541	534	691	618	749	734	668	735	665	708	609	667	621	608	597	632	653	677	809	835	830	808	784	864	597	822	753	767	555	640	990	2307	2412	2212	683	2403	2866	742	2230	1114	702	954
Caproic acid	7493	8950	8346	1	2		1			1				1		1													2				2						1															1					1					2			6	5	4	6	5	5	5	6	7	4	5	5	3	6	4	5	3	5	4	4	7	5	4	4	5	6	4	5	5	4	6	6	6	5	5	4	5	8	5	5	6	4	7	4	6	6	6	7	7	6	6	5	6	6	6	5	5	6	6			1	1		1	1		1		1								1																															1							1			
Heptylic acid	467	427	504																																																																																																									1																																																																													
Capric acid	235	113	101	42	53	76	51	53	58	51	61	47	68	42	51	70	71	62	81	68	64	67	68	67	63	71	79	51	81	71	60	60	64	42	51	36	35	54	54	68	51	258	143	65	135	70	120	55	263	231	56	57	55	46	42	51	41	50	46	60	71	45	68	58	55	56	55	59	59	50	61	52	57	56	60	60	46	49	43	53	59	79	46	81	47	35	42	48	47	57	79	36	71	73	50	80	57	52	50	59	61	63	51	47	50	57	43	40	58	49	49	50	47	53	118	59	63	134	123	62	133	43	45	91	109	36	37	38	39	34	42	32	62	53	40	69	40	71	147	46	214	176	219	98	175	37	57	54	174	53	46	51	23	56	43	42	53	44	49	60	56	45	56	40	45	37	50	64	45	49	46	56	58	65	69	50	58	68	67	77	69	49	52	71	77
Lauric acid	318	29	317	129	259	243	195	250	103	190	207	193	223	162	261	226	277	245	293	291	251	301	258	227	303	250	234	333	315	269	247	293	236	201	284	291	223	172	240	288	161	333	215	180	339	158	188	239	216	305	167	30	225	218	221	350	328	321	272	275	393	255	317	301	340	243	225	262	273	238	265	326	286	318	313	188	250	294	197	262	221	280	297	244	237	262	324	252	287	322	222	227	242	248	269	211	265	294	272	242	284	195	223	242	243	292	214	170	187	161	244	217	215	219	189	330	345	234	205	250	221	294	193	298	272	227	219	428	362	210	276	279	240	238	397	333	266	245	345	291	283	267	289	249	346	267	270	280	324	212	238	231	55	204	222	204	231	234	203	213	188	387	429	481	180	187	215	190	361	226	86	193	149	298	228	178	309	191	371	314	274	246	262	205	249
Myristic acid	6497	462	7561	276	490	478	452	474	214	572	454	429	428	400	686	581	396	493	641	584	492	457	423	514	660	425	506	614	610	439	739	543	623	504	550	611	473	596	465	552	490	1242	640	483	621	539	1111	410	707	877	463	1198	1585	1413	574	1278	1093	551	1080	546	480	573	553	552	697	616	609	500	516	425	434	514	620	435	474	406	420	544	337	543	549	408	631	527	495	383	719	697	808	473	546	577	451	481	662	509	435	583	850	859	992	1114	988	903	777	458	940	810	843	680	746	825	1298	627	593	745	757	705	812	625	496	554	548	613	520	763	1129	698	954	663	732	734	579	377	727	986	877	686	763	447	642	660	581	611	594	671	691	484	576	430	527	397	450	520	342	322	419	401	412	281	557	845	629	750	494	505	513	525	534	605	530	378	357	357	488	580	1429	493	1179	1655	750	737	766	591	420
Pentadecylic acid	4388	326	4509	925	745	706	671	880	600	889	1029	593	573	621	847	871	488	726	569	929	475	630	479	564	855	497	540	596	670	612	404	820	676	409	565	445	487	582	550	528	448	514	472	661	543	347	474	451	449	476	568	459	563	457	647	491	563	623	535	791	871	762	744	808	605	714	733	697	753	577	722	670	755	903	532	491	659	735	683	579	815	555	712	462	483	567	702	494	533	706	538	608	662	774	581	657	870	595	603	649	598	908	754	550	497	504	838	726	477	686	602	590	884	415	827	660	556	700	738	568	553	510	584	683	538	499	618	705	811	634	699	579	513	859	734	669	1690	561	744	726	808	634	651	435	574	658	642	680	740	780	693	561	404	547	407	593	549	813	484	550	477	741	415	441	649	442	545	651	375	575	563	443	704	488	514	652	831	425	522	662	407	933	696	670	416
Palmitic acid	25920	24757	23371	20167	19885	19150	17477	18732	14149	15759	19489	18915	18623	18724	17604	15842	17972	19391	15079	16653	16211	18491	17789	16476	18020	14496	19350	16999	16404	16759	17755	14913	16262	17452	14493	18021	18923	17851	20596	15431	15870	17202	15078	16038	14802	17822	18431	15526	16358	17955	18300	23671	17990	19526	18976	21133	18550	14795	17730	19356	20308	14468	18014	19506	15677	19535	14263	18511	16482	14167	15266	18328	16986	17945	15760	15237	14442	14311	15550	15663	17986	17190	18300	18415	18712	18614	20428	17134	14320	17085	16369	16115	15859	15022	13933	16204	15054	16693	17619	16659	18410	20655	17845	17489	16864	18859	15234	15271	15292	15518	13065	15488	14955	14188	14664	15514	12841	15182	12032	14972	14394	14505	14195	15237	14621	18882	17770	18191	15243	16300	16441	16276	11335	10094	15493	12932	16942	16130	15155	16175	16862	15517	16860	14450	15417	14036	18069	17101	18674	11702	12603	13653	11377	14903	15159	11446	15930	14286	12678	16420	15475	22045	18169	21225	19362	16991	20976	18597	21781	21554	23146	17992	15519	18227	20092	19791	21171	17169	17222	25661	18278	19004	16476	16659	16352
Stearic acid	12095	16614	11135	13935	12960	13629	12354	13175	17922	12839	14152	15376	10343	14779	10255	10129	12868	11023	11214	10927	13281	13024	11509	13474	10703	12952	14993	11193	10349	10923	9742	11660	11162	15747	13640	15048	14012	15965	9564	10007	13468	10935	12418	10666	10412	10004	10611	11343	11024	12135	12380	14373	13551	16051	11796	14518	13039	8873	11441	11885	10442	10981	11680	11041	10742	13568	12233	13358	11520	11454	11419	12700	13462	12775	14839	13350	12996	13231	10889	13981	13011	13562	11857	13683	12905	12874	14920	14198	11596	14308	15840	14575	12044	12890	12398	12576	12820	12028	12434	12791	13427	13499	12304	11924	12785	13248	12543	13601	12234	15260	11763	12450	12191	12942	11572	13188	11760	13424	11764	32295	12653	11638	12091	12292	11825	12561	11906	11979	10493	10026	12822	12301	10860	9182	10752	10322	11132	10401	10153	13852	11216	11318	11768	11718	12117	11144	12444	12767	12688	9921	10992	11282	9950	12452	10415	9480	10944	10960	10859	12320	10981	12743	12155	12388	13131	10747	11144	12141	11753	10588	9631	9856	10984	10599	10928	10903	10508	12224	10485	12709	12137	12758	13761	13900	12188
Arachidic acid	59	18	168	188	206	129	155	230	134	145	177	138	121	240	144	124	143	130	125	150	137	134	154	131	151	129	139	15	129	119	151	102	138	161	118	166	120	138	162	132	96	82	102	116	78	84	117	134	142	150	165	121	115	183	113	143	185	108	144	136	112	92	126	118	86	101	158	144	96	97	104	151	180	185	166	126	154	170	113	145	127	139	172	160	132	138	176	159	182	148	164	152	140	143	158	133	160	131	170	124	129	215	187	157	153	140	157	224	173	112	139	134	197	142	104	136	155	163	127	509	135	147	158	164	157	349	320	325	129	141	272	253	105	85	235	112	155	104	121	127	150	138	144	131	163	94	133	106	172	78	124	92	59	127	102	78	149	118	100	135	143	148	143	143	146	120	148	95	159	144	106	97	115	115	155	124	108	127	144	153	162	151	122	132	87
Palmitoleic acid	4374	1658	4533	234	343	396	246	358	151	287	235	236	202	235	306	253	266	178	206	212	220	161	178	280	245	205	192	426	204	312	314	346	312	187	379	484	408	946	341	315	177	671	518	255	522	228	730	161	516	825	224	1097	2250	1983	341	2538	1265	419	1375	343	248	463	270	605	480	388	3103	2925	300	396	352	3641	4296	437	3754	600	543	2866	442	852	435	442	1367	513	1020	439	1775	876	1331	758	550	819	502	530	480	364	731	481	616	919	471	3487	3762	2489	467	523	645	2370	3149	510	530	340	3945	307	422	523	589	363	420	501	442	400	438	366	360	4390	5544	5613	2867	3182	7134	3905	1099	1008	5174	1452	3852	1113	1752	1304	1948	1429	1673	1291	1619	996	1250	1343	1074	646	1054	746	561	852	579	738	816	559	887	860	968	1736	2947	3562	1250	572	2020	1072	2415	1793	1566	1056	1040	589	776	571	2380	1198	3425	2441	788	664	754	1085	734
10Z-Heptadecenoic acid	538	154	452	2	6	37	8	13	8		14	11	6	19	17	9		2	5			6			8			17		6	9	9	2	2	15	24	17	46		8				2					5			59	174	154	1	95	55	34	48		2		2				401	287	16	4		205	550	28	287	25		259		97	14	4	127		48	12	122	29	35	15		26	11		4	10		14	11	9	5	287	181	117		3	36	118	139	16	12	18	318		12	16	21	12		10	13	11	7	5		971	605	972	718	668	1228	683	81	43	938	67	688	121	93	71	115	89	91	102	106	64	169	63	101	7	27	21	6	35	30	13	14	6	13	27	26	280	395	322	213	111	518	68	347	199	225	57	70	64	55	37	243	77	241	442	37	86	33	71	80
alpha-Linolenic acid															4																																																				2				3												2						2		3	10		2				1	3	6	6	2		1							2				1	2	5			6						297	372	438	158	141	471	327	55	48	785	38	106	164	228	35	326	218	194	48	238	34	117	30	180	26	11		5	4	2	1	40	4	6	17	14	269	229	125	61	165	314	52	185	58	100	53	38	47	6		41	21	38	38	41		47	11	33
Linoleic acid	242	49	267	135	369	248	203	271	119	191	334	115	80	180	356	175	110	182	175	151	117	163	188	193	205	136	128	401	137	161	224	363	198	115	268	369	251	401	379	144	144	335	157	307	239	152	375	95	200	233	119	153	130	107	98	93	112	119	152	164	182	125	170	114	130	123	361	396	318	251	239	403	340	298	352	256	449	380	429	391	372	437	543	315	717	431	583	537	441	655	483	811	421	373	362	361	524	351	667	939	517	1595	1623	918	466	363	460	1161	1207	469	348	476	1410	312	688	611	505	479	448	744	428	685	504	479	508	27162	27711	40630	18028	17252	33577	23522	2747	2150	34197	2248	16971	11727	18635	4825	18069	17160	20633	12216	17484	5150	10560	4106	18401	1707	2324	1932	1580	1760	1999	2484	1632	1666	2124	1966	2558	24211	21750	33977	17442	15865	31839	3124	28286	20707	22266	3250	3791	8291	1782	1095	7316	3503	7265	8695	3257	997	6851	4302	4522
Oleic acid	655	254	773	277	605	387	507	499	333	362	515	354	244	379	413	200	290	286	250	210	359	386	344	402	341	329	332	412	266	293	431	422	406	530	619	581	583	562	381	319	532	1075	535	552	554	436	1431	262	453	725	273	998	1194	1015	254	1149	778	217	636	247	179	251	167	290	242	253	3305	3242	466	537	301	3566	3277	610	3236	702	474	2769	380	1538	448	367	1513	482	844	376	1334	885	618	493	377	459	339	389	264	306	272	480	298	347	569	3722	3351	1080	536	488	425	1916	2178	419	351	448	3355	384	594	350	463	625	448	493	672	519	583	753	553	18410	19691	18205	15428	11396	21878	18029	2233	1764	16911	2029	14732	6648	10973	5266	12031	11633	7711	8365	10807	2383	11203	5114	9646	1110	2012	1205	1114	2078	1416	1446	1733	1226	1214	1412	1823	21902	17381	19475	9388	8999	16475	2163	17632	16844	14276	2257	2467	6126	1420	1111	4586	4277	4950	7439	4795	2226	4369	5436	10324
Nonadeca-10Z-enoic acid	9																																									188	79		9		141			192														521	338	151																																																					3					23															47		41	67	59																																										
Eicosenoic acid	4				23	4	5	17		4	8			4	1													139	2		130	30	20	49	290	208	277	6	134			3		5		1				3		11	11	16		14	9		3						2		75	40				103	96		90			50		14																			2			1714	1514	713		12	3	732	808	12			1659													4340	4646	5321	2497	1898	5446	4930		6	4694	6	1888	57	118	5	132	132	117	80	145		57		128								3			5		202	186	272	46	65	314		293	193	18			11	12	6	25		26	24			21		
12,13-DiHOME	721	498	604	825	665	681	737	684	724	746	748	708	768	626	803	649	759	737	685	681	736	942	787	684	764	676	608	716	697	659	737	645	774	684	799	737	759	655	672	683	666	735	781	707	1123	762	708	673	652	671	759	692	743	622	652	698	676	686	651	746	656	657	602	611	866	608	882	1021	820	947	972	1296	736	901	925	885	948	802	798	967	851	966	887	945	966	802	751	795	784	1006	1398	1140	1085	1037	994	1074	965	1025	836	1006	925	940	863	999	928	893	950	869	948	843	1011	810	1071	928	838	777	949	943	847	939	784	871	1036	694	894	9860	9040	10866	4138	4345	10999	9030	1531	1294	10466	1602	4965	4416	8286	1380	7692	7789	9867	5590	9576	1249	4593	1295	7463	1129	1164	1072	1114	1358	1190	1277	1122	1295	1140	1204	1344	5031	6412	7167	3128	3279	6413	1751	7794	5631	4063	1418	1790	1477	5378	4583	6053	1229	6188	6154	1376	5415	1718	1207	1509
13-HODE	56	26	74	49	67	93	77	77	70	65	67	55	84	59	74	87	63	81	89	68	77	97	69	104	67	75	99	104	88	72	94	93	90	57	98	104	92	50	79	57	54	66	26	66	84	53	43	48	102	42	59	102	86	75	101	122	130	63	121	79	87	85	91	81	92	90	125	122	95	117	107	137	86	89	72	63	55	90	104	58	136	102	89	88	83	82	84	98	59	114	126	136	179	106	108	112	103	167	108	117	114	116	148	113	123	113	114	111	104	80	134	110	125	87	129	131	129	96	130	126	77	69	116	108	98	1550	1525	2259	991	940	1624	1738	361	463	2428	402	868	1160	2604	415	1912	1305	2108	1056	2003	251	946	407	1641	222	266	314	211	223	174	189	209	180	194	280	228	678	831	1023	600	405	848	229	869	720	597	317	325	289	781	705	1385	238	1416	1351	248	1236	509	339	334
13-HpODE	120	106	167	182	148	143	100	144	145	119	104	165	142	166	150	143	136	109	181	160	130	111	129	140	109	123	116	194	164	125	75	147	142	100	121	117	159	113	211	112	66	138	81	112	153	94	113	67	116	99	67	106	135	89	148	138	125	103	110	114	101	141	111	119	125	86	100	118	123	144	96	208	97	106	74	108	109	84	176	105	120	108	165	152	143	123	134	163	153	151	78	88	141	122	152	129	150	129	147	101	88	135	102	137	125	134	131	194	107	92	124	99	242	108	83	98	99	120	180	96	94	130	112	161	89	104	121	103	80	94	112	117	128	87	154	124	130	128	185	80	144	91	150	151	172	63	129	137	230	101	170	190	132	171	60	135	124	119	136	93	154	122	132	141	125	117	151	112	162	125	132	138	84	115	127	147	155	54	146	127	140	167	96	135	122
Rosilic acid	1138	903	1089	286	1039	994	909	911	392	961	769	760	891	643	1045	989	1000	971	967	1016	848	846	914	1074	1101	546	944	1105	958	895	1003	906	1070	439	718	594	613	499	1012	909	645	7058	2871	1836	2787	1671	9096	607	2322	7567	652	1830	4299	4043	716	5259	2181	913	3086	910	1289	1243	1271	1289	1171	1067	16410	10273	1449	1267	955	9544	14199	978	12972	1234	1055	12630	1217	811	884	1071	1384	988	1194	939	1264	980	939	888	987	933	928	986	823	918	932	1001	978	955	1074	1833	2097	1643	856	1045	1016	1608	1705	1230	1038	882	1952	888	2079	1060	832	2255	2660	1031	4063	945	854	3615	2420	5487	5547	5565	2917	2749	5882	4554	1165	1301	6087	1360	3570	172889	456677	2154	520919	431507	517616	231814	507320	2154	172335	2338	423778	1211	1693	1388	1061	1248	1081	1143	1332	1028	1124	1224	1194	3784	4158	4182	3024	2013	4936	1383	4215	3562	3288	1365	1314	130073	23872	37525	91344	1623	91749	90589	1577	30339	99003	1628	90131
Oxypurinol	3032	3640	3422	1842	1778	2150	1760	1748	2130	1838	1820	1965	2038	1640	1621	1962	2193	2051	2195	2170	2102	2181	2266	2231	2366	2304	2251	1565	2185	2339	1430	1776	1680	1730	1477	1449	1500	2100	1558	2110	15	16	48	13	9	19	20	2010	22	27	1846	39	40	30	87	37	30	73	11	1902	1877	101	1892	1388	601	2046	4437	4057	7990	7465	7661	4257	4226	4276	4176	4526	4130	3823	6833	6276	7889	7233	6015	7537	5930	6518	6412	6648	6544	8120	7833	7952	7999	7861	7160	7710	7885	8325	7585	7655	8006	7119	7201	7275	7881	6171	7460	7771	6877	6384	8472	7625	6510	4274	3467	7898	7535	4011	3544	7996	2871	3221	4394	3222	4198	4153	3087	3872	3580	3546	3897	2559	311	382	4676	305	3032	42	51	397	143	51	46	144	54	451	45	353	58	378	391	477	391	1390	395	1254	1446	411	383	427	1303	5433	3183	5536	3294	3609	5201	1891	5287	5480	3211	2093	449	1327	42	222	169	1834	89	188	1561	63	260	1927	426
Ribothymidine	14502	15578	13275	15287	9118	13944	9105	8438	12916	10744	8884	10172	14355	8430	8640	6787	11331	9168	10846	9068	10690	7221	11316	10533	10946	12040	12355	8221	14251	11662	10300	10123	11127	10548	8433	8517	7769	13735	8362	7206	14978	12712	15112	13630	14285	15213	14407	11103	15715	14762	8751	4335	4164	2718	3442	1727	2354	4408	2434	12019	12838	1983	10145	16970	16109	14208	7360	6887	14488	14304	14870	7786	8336	14357	7372	15087	13976	7932	18364	14257	12222	12434	16644	13024	20284	15323	17280	12582	18295	12794	10162	13598	12813	13082	14440	12184	12859	13292	13368	12358	14192	18352	17858	20661	15737	20251	19672	18959	19075	15916	15427	17739	17889	21096	24798	18379	17773	26668	24281	18857	23350	24881	20115	31827	24294	14970	11696	10963	11886	14677	8967	17430	8833	8548	22038	7688	6962	7741	13509	8318	14520	11642	14442	13453	11752	6553	10385	5848	10073	5984	4390	6473	5805	5277	7996	4375	7673	5453	6905	5880	6471	9919	9730	5473	9934	10850	6185	6528	3740	10621	10566	7680	6807	6060	3065	3105	4602	7097	3670	4087	9011	3224	4828	9757	7146
N-Acetylalanine	127	125	130	74	70	73	66	75	79	72	68	71	59	66	68	49	47	48	48	54	55	53	49	54	52	47	43	72	51	50	65	55	43	50	58	60	64	47	70	60	68	56	62	67	55	58	56	55	53	59	70	57	69	66	58	66	60	65	55	65	67	73	59	60	58	58	44	45	90	71	82	52	38	46	35	41	54	43	101	95	84	80	119	83	103	81	100	101	106	91	83	90	92	89	81	101	81	98	90	89	83	119	126	122	79	90	90	119	103	89	83	78	115	97	113	109	96	139	126	104	125	114	95	119	123	145	161	205	172	146	152	136	154	136	159	134	168	153	135	143	155	140	160	126	166	123	136	138	164	105	100	79	117	80	112	106	120	88	86	105	114	146	154	176	150	137	152	130	156	147	150	124	129	131	161	140	142	122	167	139	125	151	151	142	143
2-Aminocaprylic acid	180	109	189																																																																																																																																																																																						
N-Formylmethionine	498	588	595	316	473	218	449	427	233	348	455	336	220	482	446	230	232	213	208	221	223	229	218	220	226	249	230	439	208	216	437	360	343	372	407	388	419	239	456	231	360	1351	1094	393	1286	406	1078	229	1146	1315	221	536	564	552	347	613	549	407	554	230	231	415	231	449	575	506	881	823	978	813	950	940	910	846	902	785	900	859	1192	1283	1004	1070	1298	962	1274	1007	1280	1300	1538	1039	972	1101	1148	1140	982	1055	915	1092	1043	937	1017	1400	1345	1351	855	1006	1020	1262	1163	912	932	914	1077	1150	2246	1039	1037	2588	2482	996	1907	1395	1128	2093	2496	592	635	825	631	564	737	602	571	562	744	554	664	635	673	535	1268	861	1293	504	955	537	532	512	1148	497	363	430	502	425	493	463	481	447	395	498	481	606	672	865	604	574	838	567	871	703	652	604	581	599	935	836	1010	552	1104	1053	553	846	656	587	563
N-Acetyltyrosine	488	543	555	1006	1391	809	1325	1345	817	1025	1263	1033	744	1319	1300	729	745	760	810	709	773	733	710	741	765	755	728	1272	796	844	1219	1050	1232	1015	1241	1228	1226	772	1329	789	1005	1210	1148	1016	1198	1119	1195	778	1103	1231	756	1525	1554	1353	1292	1536	1493	1380	1416	684	732	1421	700	897	871	925	1917	1909	2005	1802	2019	2198	1869	1994	1938	2041	2245	1913	2355	3192	2110	2226	3549	2036	3033	2412	3302	3250	3089	2158	1896	2101	2160	2219	1980	1980	2036	2163	2118	1880	2010	3392	2974	3302	2052	2577	2584	3512	2896	2693	2140	2080	3356	2834	3100	2117	2119	3732	3573	1881	3212	2825	2648	3375	3576	1331	1486	1531	1550	1490	1417	1395	1412	1442	1519	1353	1688	1781	2066	1519	2614	2456	2638	1618	2641	1359	1521	1383	2241	1231	1217	1181	1237	1223	1283	1217	1323	1151	1209	1259	1345	1896	1785	1918	1567	1621	1886	1551	1882	2021	1519	1537	1386	1659	2487	2296	2387	1558	2744	2517	1454	2332	1871	1497	1499
Citramalic acid	673	621	561	494	865	452	812	828	444	373	765	564	467	752	799	438	422	408	443	460	465	406	479	476	493	392	432	294	446	502	360	395	305	248	335	333	263	530	423	580	2100	2737	2892	3658	2851	2196	2656	567	2526	3073	557	490	623	670	475	450	482	590	443	453	502	521	487	807	645	785	907	942	802	928	846	936	936	895	941	835	917	859	894	812	751	884	1004	787	849	741	906	865	988	847	822	761	808	819	779	714	750	808	833	837	839	940	834	830	800	916	991	951	783	905	873	879	847	2080	2865	954	913	2608	2668	853	2177	1920	2197	2766	2767	736	727	632	460	583	581	748	440	387	843	500	584	925	1355	457	3101	1614	1627	1663	1400	434	831	554	2038	455	464	635	555	699	720	496	689	513	503	664	515	802	671	662	736	665	908	621	853	800	931	712	570	661	671	742	950	514	792	895	744	610	514	738	575
Porphobilinogen	4016	4620	4153	3716	3667	3308	4477	3908	3428	4658	3848	3996	4292	4165	3857	2846	3371	3650	3013	3134	3144	3344	3273	3447	3596	3147	3325	4076	3418	3305	4449	4063	3621	3860	4004	4179	3806	3771	4247	3132	4238	3916	3897	3492	3665	4199	3721	3317	3897	3893	3991	3957	4705	4487	3829	3980	4691	4407	4649	2988	3104	3967	3511	3812	3014	2441	6494	6891	5277	7003	6383	7621	7654	6680	7203	6981	7257	6927	7105	8848	6595	7371	10429	6329	8464	7283	9293	8807	10545	7121	6312	6646	5877	6820	5755	5870	5836	6523	7027	6033	6582	10586	8386	8571	5878	9012	9671	10252	8457	8369	6192	6280	8675	7471	9904	6672	5778	7736	7626	5785	6972	7763	7282	7998	6611	6109	6278	12019	2753	2760	11590	5928	3797	3881	15212	4173	3135	3048	3916	5086	6844	3865	4655	3847	5304	4117	3537	4525	4581	5240	4871	6051	5450	5461	6662	4603	5677	5157	5089	5750	5193	4599	4980	5694	4006	4177	5005	6136	5979	4672	5321	5710	6811	3376	3389	3044	2647	4207	3066	2945	5034	2805	3541	5514	3181
Indoleacetic acid	9	6	9	9	15	5	15	12	9	13	17	8	7	14	14	10	11	9	9	9	8	8	10	9	10	9	9	15	10	11	16	16	13	16	14	11	12	8	16	7	9	8	9	8	5	5	10	10	8	9	8	7	9	7	10	9	9	10	7	7	8	9	5	49	73	14	760	780	977	1052	938	764	804	930	785	901	840	741	846	781	951	901	1003	1039	895	802	909	871	850	1066	1085	993	956	1018	999	965	988	1087	944	1065	999	885	892	839	907	822	774	789	756	770	878	885	908	851	836	930	965	918	869	953	820	857	870	900	922	23	16	25	23	24	17	19	19	21	17	20	18	40	14	10	24	17	27	26	23	14	53	22	17	9	13	12	4	10	26	11	15	25	32	34	22	34	38	28	44	45	34	40	37	43	34	12	9	35	42	35	46	27	48	53	30	53	19	10	24
Warfarin	255	238	265	257	275	267	276	279	272	264	266	262	262	238	240	258	261	277	255	279	307	240	284	254	229	230	246	237	262	268	253	253	244	245	251	243	232	261	245	284	233	243	229	240	234	221	226	215	244	232	291	257	263	245	266	228	250	243	253	257	258	264	271	268	287	311	202	210	240	222	235	255	230	218	241	248	265	280	223	218	261	231	224	305	244	265	235	386	257	313	273	238	282	243	243	237	228	284	258	276	276	269	267	297	315	267	258	299	263	276	240	256	254	255	265	260	274	268	224	245	208	263	267	256	232	284	225	239	252	300	227	247	268	275	245	315	329	343	261	264	267	258	261	296	291	258	269	263	306	263	248	277	268	301	293	254	262	258	267	298	268	284	258	297	273	269	310	269	289	263	273	285	256	262	275	246	277	278	309	251	248	270	234	217	241
Hydrocinnamic acid	346354	340315	344552	111	72	52	51	58	52	47	49	46	44	49	46	120	44	39	45	45	49	44	50	41	50	44	46	47	53	48	43	44	46	41	40	41	43	38	41	37	38	47	39	36	41	42	39	36	39	43	43	39	37	37	41	38	39	36	37	35	37	30	33	31	33	38	1512	1460	1420	1211	1237	1335	1505	1215	1597	1223	1209	1373	1271	1334	1236	1202	1282	1303	1250	1235	1277	1290	1282	1389	1494	1355	1388	1455	1469	1504	1433	1486	1436	1542	1463	1435	1436	1373	1418	1407	1505	1578	1529	1449	1559	1430	1545	1562	1544	1558	1557	1585	1528	1578	1458	1601	1634	1652	1688	17	19	16	17	18	19	19	20	20	17	19	18	24	22	20	20	15	22	16	17	22	21	20	18	24	16	20	21	17	18	18	19	19	21	19	17	25	20	17	21	24	19	20	21	19	19	17	21	15	18	19	16	16	16	19	19	16	18	19	16
Phenyllactic acid	12738	4539	14179	25706	99457	2012	87657	99475	2399	34150	94253	33844	2052	91708	97041	1998	1820	1755	1856	1808	1853	1903	1902	1806	1846	1779	1871	41709	2378	2151	42390	20281	21541	22313	42895	39722	41908	2896	39731	3146	15233	178131	191842	24257	152127	25583	195878	2893	148657	184816	2800	17044	18291	16140	13532	18063	18127	13487	17363	1841	1885	15090	1727	15071	22314	55681	28266	27818	46507	45186	46747	27761	28366	41051	28199	42847	42120	27689	53304	55407	46752	44933	54564	44897	53855	48636	55532	55422	53256	44518	45834	44766	43735	47601	43113	44094	43680	44828	42105	43202	41539	47229	47696	46954	39773	43535	48599	48252	47958	42727	40910	38586	46091	80631	145211	40993	41257	165779	147498	40832	154198	99681	78013	179237	169138	21758	21628	26305	14555	14320	25104	21207	2555	1869	28397	2418	15301	52060	130966	2718	182892	123739	192413	46194	206024	2685	38900	2850	142651	1742	1691	1733	1681	1635	1674	1637	1637	1674	1537	1662	1636	42673	46982	50384	42829	56304	60892	2192	47797	56827	41674	2038	1870	2012	4284	4124	4224	1692	4418	4535	1711	4544	2455	1697	2138
9-cis-Retinoic acid	30799	24711	27416	17338	28830	40334	19280	31873	14419	31804	26624	22666	22958	17579	28211	25111	27075	32981	33915	28751	20882	32635	29444	30856	38744	19742	22904	27668	32145	28087	33122	30296	44279	16750	36509	25520	21374	26178	35108	41562	20061	25966	25575	30833	34760	29126	23857	30952	30559	29504	33267	35814	30644	34571	38673	34621	35558	37084	43783	46927	46478	46786	39111	26247	30549	25067	21700	25725	20816	22914	17484	20846	19535	31210	19265	20774	19765	29639	17072	17317	22083	17652	17974	34041	25651	20982	19942	25184	18937	17217	19521	24407	16765	18678	21030	23869	22056	18542	21870	17542	19134	26720	14565	18428	15084	16627	14341	16890	17265	14647	12111	13299	16681	13015	14202	14381	13987	15137	12733	12499	15528	12476	13319	11706	11415	29678	23599	32867	41012	30195	38569	30807	43511	43699	34268	43906	44741	40128	34694	41671	30557	37181	43788	34975	30971	47227	51663	44527	49001	40335	49576	41255	37862	39905	31249	33890	42065	35336	30741	50844	34086	43140	29294	32254	33413	26680	26023	30621	30001	31002	30299	37065	31174	36724	32919	39131	27190	30906	33878	37029	38893	32308	35172	39809	34139
Hyodeoxycholic acid or Ursodeoxycholic acid	27	23	24	28	31	29	28	21	31	29	28	28	24	24	25	26	29	25	24	26	34	25	29	32	31	33	28	28	26	34	25	30	23	31	30	29	24	36	30	30	197	297	279	249	286	263	270	22	293	303	30	220	251	260	188	259	239	180	200	26	22	187	19	19	21	20																																																																								5	10		9	6	13	6	10		8		12																										11	10	5		10	10		8			
Chenodeoxycholic acid	14		189	183	429	293	220	85	332	251	232	218	213	196	285	202	177	250	268	208	192	241	235	268	199	167	208	341	253	276	200	218	247	191	236	218	216	188	198	449	351	1357	791	978	732	938	921	260	1006	1297	326	1023	1117	864	712	898	1118	806	943	245	318	805	228		4		20	16		5	3	10	6	2	9	9	9	22								2											3	1						2					2		2			12	9	2		11	8		7	11	14	15	20		4			4	2			2	5		2	37	34	4	47	37	44	49	37	5	33	4	28			3	1	1	2							3	2										1	38	52	68	39	2	55	48	2	38	40		35
Deoxycholic acid			3	5	7	3	6		6	12	2		14	4	3	7	7	4	3	5	8	14	7	12	3		2	2	6	3		3	7	6	7	6	10	8		9	10	5	10	8		4	10	9	5	30	12	2	14	12	14	13	3	9	18	10	12	17	9	2	4		595	511	102	96	127	418	513	321	446	331	259	405	96	130	94	103	89	118	87	85	92	95	127	100	137	34	122	87	75	128	97	79	72	84	95	107	77	63	29	79	75	55	75	64	61	67	91	417	283	101	93	407	262	100	348	308	342	304	352	1	1		2		2		1			3		11	4	3	9	2	8	22	9	2	7	5	11	2	2	2			3			2		9	3	3					2			1		3	4	3	11	12	5	2	10	14		8	4		3
7-Ketodeoxycholic acid	6	2	8	7	9	6	7	10	8	5	6	6	10	6	2	6	7	3	8	9	13	18	10	5	9	7	6	8	12	11	6	7	6	6	7	5	3	8	5	7	6	14	13	8	14	10	9	4	9	20	7	9	11	8	8	13	10	5	7	5	5	11	7	97	120	120	2196	2043	1608	1199	1267	2726	2135	1633	2368	1502	1944	2347	1382	1123	1089	1163	1045	993	949	998	1020	1028	1009	1053	1079	1053	1001	1083	1183	1268	1151	1139	1106	1146	1119	1090	1326	1146	1124	1104	1266	1322	1166	1047	1363	1095	1094	2035	2058	1183	1131	2073	2256	1302	1991	2201	2074	2148	2335	8	7	8	8	9	10	7	8	5	12	4	8	11	10	7	11	8	15	8	13	6	11	7	12	6	5	4	9	8	2	6	6	5	5	11	9	6	6	9	5	9	11	9	10	7	6	5	6	7	6	9	11	8	15	11	4	7	11	10	8
alpha-Muricholic acid																																											3				2							2													198	166	127	120	120	51	191	163	194	147	149	174	125	119	117	130	124	115	116	121	128	129	125	123	44	158	106	132	129	142	134	142	147	133	108	127	135	122	141	127	127	136	125	102	130	114	118	159	162	95	79	160	172	120	179	166	161	187	208																																																												
Cholic acid	128	128	132	149	150	151	137	141	154	152	144	136	147	144	140	145	148	149	160	188	158	189	161	154	165	151	139	145	158	150	136	144	183	152	143	159	119	134	130	160	195	249	219	244	261	256	239	135	243	269	157	229	241	277	195	216	228	195	207	140	148	180	142	47	48	39	15401	13667	4687	4583	4765	13806	15323	9067	14419	8465	7044	13873	3907	3317	3976	4142	3542	3737	3003	4261	3702	3496	3596	3651	3439	3431	3305	3589	3473	3747	4562	4569	4867	4159	3928	4399	3756	4650	3938	3962	4872	4829	4279	4102	4359	4361	4115	13817	12543	4538	4841	15156	13355	4794	13568	12804	15355	15206	15752	122	113	111	100	141	121	110	116	143	119	105	126	230	239	169	238	315	251	311	270	132	249	160	281	121	137	129	135	163	130	137	124	123	142	141	142	139	136	139	139	139	107	154	121	114	106	128	132	152	245	253	243	179	297	290	136	231	173	203	187
Glycoursodeoxycholic acid	8643	8578	9012	8900	9719	8689	9136	9426	9079	9101	8975	8826	9047	8946	8872	9146	9075	9699	9845	9397	9706	9696	9941	9495	9635	9253	9456	9418	9884	9999	9733	9170	9372	9061	9563	9231	9282	8749	9147	9029								8194			8701	3			21			10		8914	8579	21	8167	8395	7968	8966																																																												894	932	856	940	971	924	901	1095	950	1065	925	966	12		897						975	10	1158		1005	999	965	856	797	934	769	852	914	834	1107	958	911	994	874	917	833	935	820	1034	843	918	795	941	487				942			836		336	802	502
Glycochenodeoxycholic acid	2476	2517	2393	3044	3134	2730	2736	2786	2921	3160	2929	2922	2816	2851	2780	2372	2621	2830	2947	3703	2996	2861	2777	2729	2634	2694	2749	2977	2962	2984	3651	2801	2914	2849	2966	2786	2854	3067	2945	2164	34	35	34	32	201	56	40	2236	76	51	2111	38	54	35	48	51	41	54	33	2779	2253	46	2210	858	796	589	54	40	104	97	115	75	48	64	39	45	36	50	74	87	74	97	79	67	62	86	78	69	77	63	97	89	83	77	66	83	86	76	85	133	118	97	99	117	84	85	91	100	97	90	117	101	233	36	58	116	107	43	40	64	45	36	34	33	31	169	238	183	188	185	192	202	233	207	207	212	218	29	62	228	31	29	32	48	36	276	39	319	28	319	274	260	284	315	266	293	264	369	239	264	331	245	238	438	340	249	239	260	236	224	233	262	251	59	28	24	28	324	75	38	301	37	63	270	88
Glycodeoxycholic acid	8	3	2	8	11	10	12	7	14	13	12	6	7	14	12	5		18	5	7	3	9	8	11	6	4	11	7	12	7	8	7	12	8	7		6	12	11	2								9			2									2	3		7	5	3	7			466	375	264	6				3			298	290	282	350	286	385	270	320	292	332	312	345	343	168	284	510	327	366	299	420	333	410	349	347	305	348	281	293	347	320	353	324	454	296	283			302	267			280						7	8	2	11	13	8	6	5	11	10	3				2						6				3	6	10	9	7	10	3	15	3	5	2	6	9	3	17	4	4	4	9	6	4	6	5	5					5			7			3	2
Glycocholic acid	105	120	101	118	144	127	130	144	110	133	108	117	120	131	118	112	116	115	120	116	119	121	144	121	125	120	126	122	139	134	119	101	122	129	120	108	133	124	115	101					2			99			98				19			15		116	100	17	89	90	95	97	55	70	10396	9337	10087	43	66	2364	62	3921	3536	88	9649	9211	9042	8806	9820	9209	8746	8857	9443	10457	10395	9077	9678	9256	8659	9248	9576	9571	10354	9203	8865	9012	9900	9986	9447	9179	8974	8829	9886	8897	8921	8538	10463	9087	9177	41	37	8665	8777	37	32	8920	26	37	43	35	41	131	134	130	142	166	144	131	174	170	153	141	153			117						136		169		176	157	153	141	137	144	144	139	144	146	190	154	148	165	147	143	149	147	149	169	132	160	121	156	92				164			123		59	138	80
Taurohyodeoxycholic acid or Tauroursodeoxycholic acid	5645	5680	5852	6004	6551	5780	5987	6044	5838	5939	5961	5834	5726	5887	5748	5944	5796	6079	6208	5964	6278	6274	6252	6032	6139	6194	6335	6072	6539	6172	6135	6059	6103	6062	6136	6066	6171	5852	5953	5998	1025	3	3	620	10	524	3	5586	3		5941	488	7		4221	10	560	3896	576	6009	5756	4492	5289	5473	5138	5712								4		5	4		2	3	7		3		2				5	3	3	2		3		2			1	2	7	2					3				9	2	6			2	8			3				2		215	225	240	218	239	227	227	258	226	263	223	233	142		220				35		237	128	250		236	220	261	222	197	221	191	221	239	211	235	243	232	247	220	233	221	239	224	274	219	226	203	240	219	36	77		239			234	68	214	215	184
Taurochenodeoxycholic acid	493	210	503	539	609	539	600	596	585	565	589	694	575	661	528	519	555	566	557	537	607	557	523	543	546	522	538	556	591	588	664	585	581	558	655	562	578	573	566	563	8	11	10	12	11	8	11	476	8	5	520	11	9	11	228	9	11	161	5	639	654	257	655	480	426	541		11	29	25	15	41	4	40		6	36	7	42	80	13	47	58	17	17	26	32	47	24	12	34	2	47	19	3	36	21	11	19	18	14	14	24	8	29	33	23	19	13	20	8	9	54	4	8	22	20	18	5	26	9	9	12	3	2	20	21	17	8	15	26	32	36	28	34	28	13	12	39	4	12	14	4	4	11	8	24	16	9	22	9	62	26	21	18	60	27	43	26	34	18	26	35	28	22	20	14	21	33	6	35	29	8	22	16	7	8	14	13	3	15	13	14	47	3
Taurodeoxycholic acid	33	38	46	45	37	51	38	57	46	45	61	54	55	45	57	51	49	51	68	46	41	41	70	77	67	51	50	51	64	30	38	63	63	50	78	60	56	45	29	42	27	43	32	32	35	34	38	17	18	37	42	19	26	33	34	22	19	32	30	26	27	25	43	44	41	38	8	5	791	841	772	16		578	3	470	466	18	663	741	517	512	561	585	478	471	496	683	514	553	612	591	468	492	459	446	418	435	433	407	341	431	414	298	295	362	332	328	338	328	346	336	360	2	4	291	385	11	10	409	9	2	3		5	4	2	8	8	7	14	15	8	11	21	18	10	12	4	9	9	10	9	13	7	9	10	16	6	8	2	12	10	19	9	6		2	15	9	11	10	7	2	22	5	2	4	19	6	9	9	12	18	5	7	3	5	2	2	21		5	7	3
Tauro-alpha-muricholic acid or Tauro-beta-muricholic acid	2385	2464	2587	2451	2627	2451	2357	2477	2471	2471	2424	2388	2450	2519	2368	2526	2640	2628	2686	2642	2728	2663	2693	2529	2596	2608	2670	2418	2748	2677	2601	2454	2451	2543	2546	2525	2495	2505	2417	2497	1805	23	20	1641	31	1711	17	2318	25	16	2390	1024	195	182	2259	158	1104	2086	1049	2513	2333	2285	2172	2352	2109	2500	126	65	29	16	17	75	135	16	149	14	21	69	16	7	11	9	9	12	13	8		8	14	11	25	18	7	5	14	10	16	18	5	13	14	8	4	7	19	11	12	6	13	12	10	12	12	12	10	13	16	8	18	6	8	12	9	9	11	128	111	99	123	130	157	122	147	130	133	145	143	116	13	148	3	14	5	93	3	212	118	151	11	156	169	161	152	159	141	136	137	159	146	161	165	126	158	156	151	140	140	153	134	144	134	127	156	116	35	62		149	9		141	38	127	134	102
Taurocholic acid	223	235	249	238	241	229	235	257	240	253	250	229	252	233	229	221	224	223	238	219	235	258	248	241	221	223	234	254	254	253	231	261	254	228	239	247	244	250	252	213	41	44	46	72	77	53	49	229	54	55	225	64	54	52	125	43	68	99	67	240	221	115	194	207	211	225	155	2560	11139	10739	10573	2774	83	9594	70	11200	10063	2074	10396	10404	10459	9970	10240	10227	10907	10034	12377	10908	11064	10998	10908	11336	10015	10957	11551	11125	10172	10980	11910	11282	10313	10860	10320	10405	10426	10159	11146	11237	11029	9838	10587	10125	10723	56	11	10251	10363	8	6	10167	8	6	128	6	8	98	100	94	120	112	114	114	133	126	115	113	120	14	24	110	12	3	10	9	20	106	14	119	9	92	108	119	96	123	105	119	108	93	126	137	107	133	126	122	115	120	120	119	105	91	111	102	109	89	35	58	9	100	3	5	116	41	103	93	76
3-Oxooctadecanoic acid	432	201	403	359	450	349	361	415	298	469	582	339	255	369	456	565	380	493	476	486	352	388	459	426	591	296	290	390	347	328	379	714	565	267	433	356	355	295	431	413	387	404	450	426	488	276	311	325	351	393	455	364	347	321	437	398	524	537	440	448	580	449	488	463	481	540	424	371	429	261	233	376	317	351	266	308	254	378	585	301	455	471	299	368	469	479	481	359	405	313	378	482	515	411	403	290	519	478	479	472	406	381	575	411	388	289	588	377	345	361	475	474	379	365	393	450	325	377	439	298	421	468	482	356	468	502	373	348	338	503	566	410	346	527	541	557	314	388	609	344	463	549	526	552	486	510	464	370	419	437	434	496	592	428	290	412	316	328	445	454	383	404	413	492	349	365	287	566	315	380	380	541	297	539	277	392	412	317	354	359	341	412	385	516	311
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Study_Compound_ID	MZ	RT	HMDB_ID
15R-15-methyl PGA2 [iSTD]	TF01	347.22302000000002	9.9109999999999996	internal standard
15S-15-methyl PGE2 [iSTD]	TF03	365.23354999999998	8.5030000000000001	internal standard
15S-15-methyl PGE1 [iSTD]	TF02	367.24914999999999	8.6259999999999994	internal standard
Salicyluric acid	QI22927	194.0458209	1.3974166669999999	HMDB0000840
Mandelic acid	QI20834	151.03984109999999	2.6071	HMDB0000703
Salicylic acid	QI09129	137.02431240000001	4.2382	HMDB0001895
Gingerol	QI16509	293.17591010000001	10.32995	HMDB0033615
p-Hydroxyphenylacetic acid	QI22177	151.0399415	1.6867000000000001	HMDB0000020
Hexose	QI01989	179.05615599999999	0.63343333300000004	HMDB0000122
P-Cresol glucuronide	QI21225	283.08236449999998	2.270133333	HMDB0011686
3R-hydroxy-octadecanoic acid	QI13364	299.2592535	15.014799999999999	NA
PGB2	QI12323	333.20737530000002	8.9714666669999996	HMDB0004236
TXB2	QI12099	369.22849050000002	7.5943666670000001	HMDB0003252
Isovaleric and or Methylbutyric acid	QI20052	101.0606712	3.7765166670000001	HMDB0000718
3-Methyladipic acid	QI06535	159.06623669999999	1.5653999999999999	HMDB0000555
Azelaic acid	TF05	187.09763000000001	5.2119999999999997	HMDB0000784
Sebacic acid	QI11493	201.11326800000001	6.4940166670000004	HMDB0000792
Undecanedioic acid	QI12034	215.128951	7.4175000000000004	HMDB0000888
Dodecanedioic acid	QI16799	229.14464749999999	8.2218833329999992	HMDB0000623
Tetradecanedioic acid	QI12416	257.17595729999999	9.6498166669999996	HMDB0000872
Hexadecanedioic acid	QI12573	285.20731810000001	11.047383330000001	HMDB0000672
Eicosanedioic acid	QI15746	341.26985330000002	14.66966667	HMDB0242141
Glycolic acid	QI26891	75.008675350000004	0.64054999999999995	HMDB0000115
Hydroxypropionic acid	QI25454	89.024322850000004	0.89471666699999997	HMDB0000700
2-Methyl-3-hydroxybutyric acid	QI05156	117.05557880000001	1.153583333	HMDB0000354
3-Hydroxyhexanoic acid	QI22674	131.0712326	1.4886666669999999	HMDB0061652
Mevalonic acid	QI03709	147.06615239999999	0.90943333299999995	HMDB0000227
3-Hydroxyoctanoic acid	QI11162	159.10260769999999	6.1983333329999999	HMDB0001954
2-Hydroxyoctanoic acid	QI17134	159.10258899999999	6.9917166670000004	HMDB0002264
3-Hydroxydecanoic acid	QI12242	187.1339979	8.434716667	HMDB0002203
2-Hydroxymyristic acid	QI16194	243.19666549999999	12.646800000000001	HMDB0002261
Juniperic acid	QI12635	271.22796970000002	11.42096667	HMDB0006294
3R-Hydroxypalmitic acid	QI13044	271.22805499999998	13.59455	NA
2-Hydroxy palmitic acid	TF04	271.22780999999998	14.178000000000001	HMDB0031057
2-Hydroxyoleic acid	QI13210	297.24359529999998	14.425599999999999	NA
Levulinic acid	QI04811	115.0399037	1.0694999999999999	HMDB0000720
butyric and or isobutyric acid	QI21645	87.045063220000003	1.984783333	HMDB0000039
Caproic acid	QI11350	115.0763188	6.3901666669999999	HMDB0000535
Heptylic acid	QI16859	129.09205130000001	7.8838166669999996	HMDB0000666
Capric acid	QI16426	171.13902479999999	11.119350000000001	HMDB0000511
Lauric acid	QI12827	199.17042900000001	12.7692	HMDB0000638
Myristic acid	QI13189	227.20176499999999	14.237166670000001	HMDB0000806
Pentadecylic acid	QI15696	241.21741779999999	14.884883329999999	HMDB0000826
Palmitic acid	QI15486	255.23299549999999	15.471183330000001	HMDB0000220
Stearic acid	QI13714	283.26438189999999	16.615433329999998	HMDB0000827
Arachidic acid	QI15192	311.29575849999998	17.92755	HMDB0002212
Palmitoleic acid	QI15774	253.2173737	14.52585	HMDB0003229
10Z-Heptadecenoic acid	QI15603	267.23301329999998	15.112116670000001	HMDB0060038
alpha-Linolenic acid	QI13145	277.21738370000003	14.147500000000001	HMDB0001388
Linoleic acid	QI15688	279.23308040000001	14.907933330000001	HMDB0000673
Oleic acid	QI13568	281.24870279999999	15.66276667	HMDB0000207
Nonadeca-10Z-enoic acid	QI13677	295.26441240000003	16.365400000000001	HMDB0013622
Eicosenoic acid	QI15284	309.2800431	16.71383333	HMDB0002231
12,13-DiHOME	QI12505	313.23868010000001	10.371	HMDB0004705
13-HODE	QI16319	295.2279972	11.89725	HMDB0004667
13-HpODE	QI16324	311.2230027	11.834666670000001	HMDB0003871
Rosilic acid	QI16046	299.25941110000002	13.190250000000001	HMDB0037396
Oxypurinol	QI25700	151.0261112	0.84155000000000002	HMDB0000786
Ribothymidine	QI03554	257.07803940000002	0.89471666699999997	HMDB0000884
N-Acetylalanine	QI05203	130.05081509999999	1.161266667	HMDB0000766
2-Aminocaprylic acid	QI05892	158.11854070000001	1.3584833329999999	HMDB0000991
N-Formylmethionine	QI23687	176.03861660000001	1.1767000000000001	HMDB0001015
N-Acetyltyrosine	QI23851	222.077189	1.153583333	HMDB0000866
Citramalic acid	QI25556	147.0298631	0.87150000000000005	HMDB0000426
Porphobilinogen	QI03681	225.08815559999999	0.90943333299999995	HMDB0000245
Indoleacetic acid	QI18881	174.0560093	5.4266833329999997	HMDB0000197
Warfarin	QI12412	307.09772479999998	9.6170333330000002	HMDB0001935
Hydrocinnamic acid	QI11689	149.06070149999999	6.7310499999999998	HMDB0000764
Phenyllactic acid	QI20469	165.05564889999999	3.0603833329999999	HMDB0000779
9-cis-Retinoic acid	TF06	299.20175	13.314	HMDB0002369
Hyodeoxycholic acid or Ursodeoxycholic acid	QI16668	391.28571140000003	9.0977499999999996	HMDB0000733
Chenodeoxycholic acid	QI12554	391.28580829999999	10.899366669999999	HMDB0000518
Deoxycholic acid	QI12583	391.28576020000003	11.13011667	HMDB0000626
7-Ketodeoxycholic acid	QI16751	405.26504929999999	8.514233333	HMDB0000391
alpha-Muricholic acid	QI16782	407.28064360000002	8.3223000000000003	HMDB0000506
Cholic acid	QI16648	407.28073389999997	9.3045666669999996	HMDB0000619
Glycoursodeoxycholic acid	QI12202	448.30729769999999	8.1890666670000005	HMDB0000708
Glycochenodeoxycholic acid	QI12377	448.30730640000002	9.4082500000000007	HMDB0000637
Glycodeoxycholic acid	QI12420	448.30730670000003	9.6814999999999998	HMDB0000631
Glycocholic acid	QI12205	464.30218139999999	8.2003500000000003	HMDB0000138
Taurohyodeoxycholic acid or Tauroursodeoxycholic acid	QI16818	498.28999060000001	8.1210666669999991	HMDB0000874
Taurochenodeoxycholic acid	QI12425	498.28997980000003	9.7314166669999995	HMDB0000951
Taurodeoxycholic acid	QI16511	498.29005260000002	10.308766670000001	HMDB0000896
Tauro-alpha-muricholic acid or Tauro-beta-muricholic acid	QI16902	514.28490220000003	7.6368833330000001	HMDB0000932
Taurocholic acid	QI16777	514.28493460000004	8.3561499999999995	HMDB0000036
3-Oxooctadecanoic acid	QI15717	297.24363219999998	14.797233329999999	HMDB0010736
METABOLITES_END
#END