#METABOLOMICS WORKBENCH lmishra_20240731_042133 DATATRACK_ID:5062 STUDY_ID:ST003378 ANALYSIS_ID:AN005530 PROJECT_ID:PR002095 VERSION 1 CREATED_ON 09-03-2024 #PROJECT PR:PROJECT_TITLE Effects of Aldehydes on lipid metabolism in mice PR:PROJECT_SUMMARY Obesity and fatty liver diseases-metabolic dysfunction-associated steatotic PR:PROJECT_SUMMARY liver disease (MASLD and MASH) affect over a third of the global population and PR:PROJECT_SUMMARY are exacerbated in individuals with reduced functional aldehyde dehydrogenase 2 PR:PROJECT_SUMMARY (ALDH2), observed in approximately 560 million people. Current treatment to PR:PROJECT_SUMMARY prevent disease progression to cancer remains inadequate, requiring innovative PR:PROJECT_SUMMARY approaches. We observe that Aldh2-/- and Aldh2-/-Sptbn1+/- mice develop PR:PROJECT_SUMMARY phenotypes of human Metabolic Syndrome (MetS) and MASH with a striking PR:PROJECT_SUMMARY accumulation of endogenous aldehydes such as 4-hydroxynonenal (4-HNE). While PR:PROJECT_SUMMARY phospholipids are often modified by reactive aldehydes that accumulate in the PR:PROJECT_SUMMARY absence of ALDH2, to understand the mechanisms for the differences in liver PR:PROJECT_SUMMARY metabolism in ASKO mice, we analyzed liver metabolomics and lipidomics from mice PR:PROJECT_SUMMARY models. Briefly, C57BL/6 mice (n=15) were from 3 groups (WT, Aldh2-/-(ko), PR:PROJECT_SUMMARY Aldh2-/-Sptbn1+/-(double), n=5 per group) and fed normal chow diet for 10 PR:PROJECT_SUMMARY months. For quality control, 6 QC samples were also included in the analysis PR:PROJECT_SUMMARY (total 21 samples). We observed that livers of Aldh2-/-Sptbn1+/- mice had PR:PROJECT_SUMMARY substantially higher levels of all investigated phospholipids, including ⥠PR:PROJECT_SUMMARY 2-fold increase in 26% of phosphatidylethanolamine (PE) lipid types and ⥠PR:PROJECT_SUMMARY 2-fold increase in 32% of phosphatidylserine (PS) lipid types, compared to PR:PROJECT_SUMMARY livers of WT mice. Similarly, increased abundances of TGs and diacylglycerides PR:PROJECT_SUMMARY (DGs) lipid types were also observed in the livers of Aldh2-/-Sptbn1+/- mice. PR:PROJECT_SUMMARY These results demonstrated that Aldehydes altered lipid metabolism which may be PR:PROJECT_SUMMARY implicated in the progression of liver MetS, MASLD/MASH in Aldh2-/-Sptbn1+/- PR:PROJECT_SUMMARY mice. PR:INSTITUTE Northwell health PR:LAST_NAME Mishra PR:FIRST_NAME Lopa PR:ADDRESS 350 Community Drive, Manhasset, NY, 11030, USA PR:EMAIL lopamishra2@gmail.com PR:PHONE 516-562-1307 PR:PUBLICATIONS https://pubmed.ncbi.nlm.nih.gov/39217614, doi: 10.1016/j.celrep.2024.114676 PR:DOI http://dx.doi.org/10.21228/M8TC1H #STUDY ST:STUDY_TITLE Effects of Aldehydes on lipid metabolism in mice ST:STUDY_SUMMARY Obesity and fatty liver diseases-metabolic dysfunction-associated steatotic ST:STUDY_SUMMARY liver disease (MASLD and MASH) affect over a third of the global population and ST:STUDY_SUMMARY are exacerbated in individuals with reduced functional aldehyde dehydrogenase 2 ST:STUDY_SUMMARY (ALDH2), observed in approximately 560 million people. Current treatment to ST:STUDY_SUMMARY prevent disease progression to cancer remains inadequate, requiring innovative ST:STUDY_SUMMARY approaches. We observe that Aldh2-/- and Aldh2-/-Sptbn1+/- mice develop ST:STUDY_SUMMARY phenotypes of human Metabolic Syndrome (MetS) and MASH with a striking ST:STUDY_SUMMARY accumulation of endogenous aldehydes such as 4-hydroxynonenal (4-HNE). While ST:STUDY_SUMMARY phospholipids are often modified by reactive aldehydes that accumulate in the ST:STUDY_SUMMARY absence of ALDH2, to understand the mechanisms for the differences in liver ST:STUDY_SUMMARY metabolism in ASKO mice, we analyzed liver metabolomics and lipidomics from mice ST:STUDY_SUMMARY models. Briefly, C57BL/6 mice (n=15) were from 3 groups (WT, Aldh2-/-(ko), ST:STUDY_SUMMARY Aldh2-/-Sptbn1+/-(double), n=5 per group) and fed normal chow diet for 10 ST:STUDY_SUMMARY months. For quality control, 6 QC samples were also included in the analysis ST:STUDY_SUMMARY (total 21 samples). We observed that livers of Aldh2-/-Sptbn1+/- mice had ST:STUDY_SUMMARY substantially higher levels of all investigated phospholipids, including ⥠ST:STUDY_SUMMARY 2-fold increase in 26% of phosphatidylethanolamine (PE) lipid types and ⥠ST:STUDY_SUMMARY 2-fold increase in 32% of phosphatidylserine (PS) lipid types, compared to ST:STUDY_SUMMARY livers of WT mice. Similarly, increased abundances of TGs and diacylglycerides ST:STUDY_SUMMARY (DGs) lipid types were also observed in the livers of Aldh2-/-Sptbn1+/- mice. ST:STUDY_SUMMARY These results demonstrated that Aldehydes altered lipid metabolism which may be ST:STUDY_SUMMARY implicated in the progression of liver MetS, MASLD/MASH in Aldh2-/-Sptbn1+/- ST:STUDY_SUMMARY mice. ST:INSTITUTE Feinstein Institutes for Medical Research ST:LAST_NAME Lopa ST:FIRST_NAME Mishra ST:ADDRESS 350 Community Drive, Mahasset, NY, 11030 ST:EMAIL lopamishra2@gmail.com ST:PHONE 516-562-1307 ST:SUBMIT_DATE 2024-07-31 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS 8_8_ko3_p1 S11 Genotype:Aldh2-knockout | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_1501.CDF SUBJECT_SAMPLE_FACTORS 9_10_ko5_p1 S12 Genotype:Aldh2-knockout | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_1601.CDF SUBJECT_SAMPLE_FACTORS 10_9_ko4_p1 S13 Genotype:Aldh2-knockout | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_1701.CDF SUBJECT_SAMPLE_FACTORS 2_7_ko2_p1 S25 Genotype:Aldh2-knockout | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_0801.CDF SUBJECT_SAMPLE_FACTORS 5_6_ko1_p1 S28 Genotype:Aldh2-knockout | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_1101.CDF SUBJECT_SAMPLE_FACTORS 8_8_ko3_p1 S32 Genotype:Aldh2-knockout | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_1501.CDF SUBJECT_SAMPLE_FACTORS 9_10_ko5_p1 S33 Genotype:Aldh2-knockout | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_1601.CDF SUBJECT_SAMPLE_FACTORS 10_9_ko4_p1 S34 Genotype:Aldh2-knockout | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_1701.CDF SUBJECT_SAMPLE_FACTORS 2_7_ko2_p1 S4 Genotype:Aldh2-knockout | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_0801.CDF SUBJECT_SAMPLE_FACTORS 2_7_ko2_p1 S46 Genotype:Aldh2-knockout | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_0801.CDF SUBJECT_SAMPLE_FACTORS 5_6_ko1_p1 S49 Genotype:Aldh2-knockout | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_1101.CDF SUBJECT_SAMPLE_FACTORS 8_8_ko3_p1 S53 Genotype:Aldh2-knockout | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_1501.CDF SUBJECT_SAMPLE_FACTORS 9_10_ko5_p1 S54 Genotype:Aldh2-knockout | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_1601.CDF SUBJECT_SAMPLE_FACTORS 10_9_ko4_p1 S55 Genotype:Aldh2-knockout | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_1701.CDF SUBJECT_SAMPLE_FACTORS 2_7_ko2_p1 S67 Genotype:Aldh2-knockout | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_0801.CDF SUBJECT_SAMPLE_FACTORS 5_6_ko1_p1 S7 Genotype:Aldh2-knockout | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_1101.CDF SUBJECT_SAMPLE_FACTORS 5_6_ko1_p1 S70 Genotype:Aldh2-knockout | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_1101.CDF SUBJECT_SAMPLE_FACTORS 8_8_ko3_p1 S74 Genotype:Aldh2-knockout | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_1501.CDF SUBJECT_SAMPLE_FACTORS 9_10_ko5_p1 S75 Genotype:Aldh2-knockout | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_1601.CDF SUBJECT_SAMPLE_FACTORS 10_9_ko4_p1 S76 Genotype:Aldh2-knockout | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_1701.CDF SUBJECT_SAMPLE_FACTORS 7_12_double2_p1 S10 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_1401.CDF SUBJECT_SAMPLE_FACTORS 12_11_double1_p1 S16 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_2001.CDF SUBJECT_SAMPLE_FACTORS 13_13_double3_p1 S17 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_2101.CDF SUBJECT_SAMPLE_FACTORS 14_15_double5_p1 S18 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_2201.CDF SUBJECT_SAMPLE_FACTORS 4_14_double4_p1 S27 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_1001.CDF SUBJECT_SAMPLE_FACTORS 7_12_double2_p1 S31 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_1401.CDF SUBJECT_SAMPLE_FACTORS 12_11_double1_p1 S37 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_2001.CDF SUBJECT_SAMPLE_FACTORS 13_13_double3_p1 S38 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_2101.CDF SUBJECT_SAMPLE_FACTORS 14_15_double5_p1 S39 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_2201.CDF SUBJECT_SAMPLE_FACTORS 4_14_double4_p1 S48 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_1001.CDF SUBJECT_SAMPLE_FACTORS 7_12_double2_p1 S52 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_1401.CDF SUBJECT_SAMPLE_FACTORS 12_11_double1_p1 S58 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_2001.CDF SUBJECT_SAMPLE_FACTORS 13_13_double3_p1 S59 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_2101.CDF SUBJECT_SAMPLE_FACTORS 4_14_double4_p1 S6 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_1001.CDF SUBJECT_SAMPLE_FACTORS 14_15_double5_p1 S60 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_2201.CDF SUBJECT_SAMPLE_FACTORS 4_14_double4_p1 S69 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_1001.CDF SUBJECT_SAMPLE_FACTORS 7_12_double2_p1 S73 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_1401.CDF SUBJECT_SAMPLE_FACTORS 12_11_double1_p1 S79 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_2001.CDF SUBJECT_SAMPLE_FACTORS 13_13_double3_p1 S80 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_2101.CDF SUBJECT_SAMPLE_FACTORS 14_15_double5_p1 S81 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_2201.CDF SUBJECT_SAMPLE_FACTORS QC S1 Genotype:- | Sample source:- protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_0501.CDF SUBJECT_SAMPLE_FACTORS QC.3 S14 Genotype:- | Sample source:- protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_1801.CDF SUBJECT_SAMPLE_FACTORS QC.1 S2 Genotype:- | Sample source:- protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_0601.CDF SUBJECT_SAMPLE_FACTORS QC.4 S20 Genotype:- | Sample source:- protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_2401.CDF SUBJECT_SAMPLE_FACTORS QC.5 S21 Genotype:- | Sample source:- protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_2501.CDF SUBJECT_SAMPLE_FACTORS QC S22 Genotype:- | Sample source:- protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_0501.CDF SUBJECT_SAMPLE_FACTORS QC.1 S23 Genotype:- | Sample source:- protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_0601.CDF SUBJECT_SAMPLE_FACTORS QC.2 S29 Genotype:- | Sample source:- protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_1201.CDF SUBJECT_SAMPLE_FACTORS QC.3 S35 Genotype:- | Sample source:- protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_1801.CDF SUBJECT_SAMPLE_FACTORS QC.4 S41 Genotype:- | Sample source:- protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_2401.CDF SUBJECT_SAMPLE_FACTORS QC.5 S42 Genotype:- | Sample source:- protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_2501.CDF SUBJECT_SAMPLE_FACTORS QC S43 Genotype:- | Sample source:- protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_0501.CDF SUBJECT_SAMPLE_FACTORS QC.1 S44 Genotype:- | Sample source:- protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_0601.CDF SUBJECT_SAMPLE_FACTORS QC.2 S50 Genotype:- | Sample source:- protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_1201.CDF SUBJECT_SAMPLE_FACTORS QC.3 S56 Genotype:- | Sample source:- protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_1801.CDF SUBJECT_SAMPLE_FACTORS QC.4 S62 Genotype:- | Sample source:- protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_2401.CDF SUBJECT_SAMPLE_FACTORS QC.5 S63 Genotype:- | Sample source:- protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_2501.CDF SUBJECT_SAMPLE_FACTORS QC S64 Genotype:- | Sample source:- protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_0501.CDF SUBJECT_SAMPLE_FACTORS QC.1 S65 Genotype:- | Sample source:- protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_0601.CDF SUBJECT_SAMPLE_FACTORS QC.2 S71 Genotype:- | Sample source:- protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_1201.CDF SUBJECT_SAMPLE_FACTORS QC.3 S77 Genotype:- | Sample source:- protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_1801.CDF SUBJECT_SAMPLE_FACTORS QC.2 S8 Genotype:- | Sample source:- protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_1201.CDF SUBJECT_SAMPLE_FACTORS QC.4 S83 Genotype:- | Sample source:- protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_2401.CDF SUBJECT_SAMPLE_FACTORS QC.5 S84 Genotype:- | Sample source:- protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_2501.CDF SUBJECT_SAMPLE_FACTORS 11_1_wt1_p1 S15 Genotype:Wild-type | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_1901.CDF SUBJECT_SAMPLE_FACTORS 15_3_wt3_p1 S19 Genotype:Wild-type | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_2301.CDF SUBJECT_SAMPLE_FACTORS 1_2_wt2_p1 S24 Genotype:Wild-type | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_0701.CDF SUBJECT_SAMPLE_FACTORS 3_5_wt1_p1 S26 Genotype:Wild-type | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_0901.CDF SUBJECT_SAMPLE_FACTORS 1_2_wt2_p1 S3 Genotype:Wild-type | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_0701.CDF SUBJECT_SAMPLE_FACTORS 6_4_wt4_p1 S30 Genotype:Wild-type | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_1301.CDF SUBJECT_SAMPLE_FACTORS 11_1_wt1_p1 S36 Genotype:Wild-type | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_1901.CDF SUBJECT_SAMPLE_FACTORS 15_3_wt3_p1 S40 Genotype:Wild-type | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_2301.CDF SUBJECT_SAMPLE_FACTORS 1_2_wt2_p1 S45 Genotype:Wild-type | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_0701.CDF SUBJECT_SAMPLE_FACTORS 3_5_wt1_p1 S47 Genotype:Wild-type | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_0901.CDF SUBJECT_SAMPLE_FACTORS 3_5_wt1_p1 S5 Genotype:Wild-type | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_0901.CDF SUBJECT_SAMPLE_FACTORS 6_4_wt4_p1 S51 Genotype:Wild-type | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_1301.CDF SUBJECT_SAMPLE_FACTORS 11_1_wt1_p1 S57 Genotype:Wild-type | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_1901.CDF SUBJECT_SAMPLE_FACTORS 15_3_wt3_p1 S61 Genotype:Wild-type | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_2301.CDF SUBJECT_SAMPLE_FACTORS 1_2_wt2_p1 S66 Genotype:Wild-type | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_0701.CDF SUBJECT_SAMPLE_FACTORS 3_5_wt1_p1 S68 Genotype:Wild-type | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_0901.CDF SUBJECT_SAMPLE_FACTORS 6_4_wt4_p1 S72 Genotype:Wild-type | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_1301.CDF SUBJECT_SAMPLE_FACTORS 11_1_wt1_p1 S78 Genotype:Wild-type | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_1901.CDF SUBJECT_SAMPLE_FACTORS 15_3_wt3_p1 S82 Genotype:Wild-type | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_2301.CDF SUBJECT_SAMPLE_FACTORS 6_4_wt4_p1 S9 Genotype:Wild-type | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_1301.CDF #COLLECTION CO:COLLECTION_SUMMARY C57BL/6 mice (n=15) were from 3 groups (WT, Aldh2-/-(ko), CO:COLLECTION_SUMMARY Aldh2-/-Sptbn1+/-(double), n=5 per group) and fed normal chow diet for 10 CO:COLLECTION_SUMMARY months. Mice were euthanized and biospecimens were collected at the study CO:COLLECTION_SUMMARY endpoints. For quality control, 6 QC samples were also included in the analysis CO:COLLECTION_SUMMARY (total 21 samples). CO:SAMPLE_TYPE Liver #TREATMENT TR:TREATMENT_SUMMARY No treatment. Mice from different genotypes (WT, Aldh2-/-, Aldh2-/-Sptbn1+/-) TR:TREATMENT_SUMMARY were fed on normal chow diet for 10 months. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Add 150 μL of chilled Water/Methanol/isopropyl alcohol (IPA) (35:25:40) SP:SAMPLEPREP_SUMMARY containing the internal standards (Add 10 μL of Debrisoquine (1 mg/mL in ddH2O) SP:SAMPLEPREP_SUMMARY and add 50 μL of 4-NBA (1 mg/mL in methanol) to 10 mL of 35% Water, 25% SP:SAMPLEPREP_SUMMARY Methanol, 40% IPA) to the tissue (not more than 5mg of tissue). Homogenize SP:SAMPLEPREP_SUMMARY samples on ice Add 150 ACN to the Homogenized samples. Vortex and keep it at -20 SP:SAMPLEPREP_SUMMARY °C for 20-30 minutes. Centrifuge samples at 14000 rpm for 15 min at 4 °C. SP:SAMPLEPREP_SUMMARY Transfer Supernatant to MS sample vial (GLASS), cap, and run. Keep pellet for SP:SAMPLEPREP_SUMMARY protein analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY For metabolomics CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME ACQUITY UPLC BEH C18 (2.1 x 50mm, 1.7um) CH:COLUMN_TEMPERATURE 65 CH:FLOW_GRADIENT 0-0.5 min with 95% (A)+5%(B), 0.5-8 min 2%(A)+98% (B), 8-10.5 min 2% (B)+98%(C), CH:FLOW_GRADIENT 10.5-11.5 min 50%(A)+50% (B), 11.5-13 min 95% (A)+5%(B) CH:FLOW_RATE 0.5 mL/min CH:SOLVENT_A 100% water; 0.1% formic acid CH:SOLVENT_B 100% acetonitrile; 0.1% formic acid CH:CHROMATOGRAPHY_TYPE Reversed phase CH:SOLVENT_C 90% isoporpanol/10% acetonitrile; 0.1% Formic Acid #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Waters Xevo-TQ-S MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:MS_COMMENTS The column eluent was introduced directly into the mass spectrometer by MS:MS_COMMENTS electrospray. Mass spectrometry was performed on a quadrupole-time-of-flight MS:MS_COMMENTS mass spectrometer operating in either negative or positive electrospray MS:MS_COMMENTS ionization. Positive mode has a capillary voltage of 3.0 kV, a sampling cone MS:MS_COMMENTS voltage of 30 V, and a source offset of 80 V. Negative mode has a capillary MS:MS_COMMENTS voltage of 2.75 kV, a sampling cone voltage of 20 V, and a source offset of 80 MS:MS_COMMENTS V. The de-solvation gas flow was 600 L/hr. and the temperature was set to 500 MS:MS_COMMENTS â°C. The cone gas flow was 25 L/h, and the source temperature was 100 â°C. The MS:MS_COMMENTS data were acquired in the Sensitivity and MS Mode with a scan time of 0.1 MS:MS_COMMENTS seconds, and inter-scan delay at 0.08 seconds. Accurate mass was maintained by MS:MS_COMMENTS infusing Leucine Enkephalin (556.2771 m/z) in 50% aqueous acetonitrile (1.0 MS:MS_COMMENTS ng/mL ) at a rate of 10 μL/min via the lock-spray interface every 10 seconds. MS:MS_COMMENTS Data were acquired in centroid mode from 50 to 1200 m/z mass range for TOF-MS MS:MS_COMMENTS scanning. Pooled sample injections at the beginning and end of the run (one pool MS:MS_COMMENTS was created by mixing a set aliquot from all samples) were used as quality MS:MS_COMMENTS controls (QCs) to assess inconsistencies that are particularly evident in large MS:MS_COMMENTS batch acquisitions in terms of retention time drifts and variation in ion MS:MS_COMMENTS intensity over time. Peak picking from the Waters raw data was done using an MS:MS_COMMENTS R-based implementation of XCMS with parameter optimization using the MS:MS_COMMENTS Isotopologue Parameter Optimization (IPO) package. Intensity values were MS:MS_COMMENTS standardized to internal standards and protein quantification (per Bradford MS:MS_COMMENTS assay) for each sample. Data integrity check, normalization, univariate analysis MS:MS_COMMENTS and principal component analysis (PCA) was completed. MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Normalized peak intensity MS_METABOLITE_DATA_START Samples S67 S70 S74 S75 S76 S69 S73 S79 S80 S81 S64 S65 S71 S77 S83 S84 S66 S68 S72 S78 S82 Factors Genotype:Aldh2-knockout | Sample source:Liver Genotype:Aldh2-knockout | Sample source:Liver Genotype:Aldh2-knockout | Sample source:Liver Genotype:Aldh2-knockout | Sample source:Liver Genotype:Aldh2-knockout | Sample source:Liver Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver Genotype:- | Sample source:- Genotype:- | Sample source:- Genotype:- | Sample source:- Genotype:- | Sample source:- Genotype:- | Sample source:- Genotype:- | Sample source:- Genotype:Wild-type | Sample source:Liver Genotype:Wild-type | Sample source:Liver Genotype:Wild-type | Sample source:Liver Genotype:Wild-type | Sample source:Liver Genotype:Wild-type | Sample source:Liver (17Z)-hexacosenoyl-CoA 0.0009 0.0010 0.0009 0.0014 0.0011 0.0015 0.0017 0.0013 0.0013 0.0013 0.0097 0.0100 0.0101 0.0109 0.0103 0.0085 0.0008 0.0011 0.0014 0.0012 0.0009 Arg Gly His 0.0026 0.0033 0.0025 0.0033 0.0031 0.0022 0.0031 0.0035 0.0026 0.0019 0.0183 0.0154 0.0167 0.0171 0.0161 0.0185 0.0018 0.0020 0.0025 0.0027 0.0012 Arg Ser Ser 0.0080 0.0120 0.0098 0.0111 0.0125 0.0110 0.0129 0.0125 0.0129 0.0093 0.0797 0.0794 0.0817 0.0813 0.0872 0.0861 0.0064 0.0069 0.0092 0.0102 0.0070 Arg Trp Val 0.0015 0.0026 0.0016 0.0023 0.0022 0.0023 0.0023 0.0029 0.0027 0.0026 0.0108 0.0112 0.0165 0.0154 0.0175 0.0199 0.0012 0.0011 0.0018 0.0020 0.0013 Asn Asn Ala 0.0016 0.0028 0.0017 0.0027 0.0025 0.0023 0.0037 0.0016 0.0037 0.0014 0.0169 0.0164 0.0162 0.0160 0.0142 0.0154 0.0009 0.0010 0.0011 0.0016 0.0015 Asn Asn Pro 0.0024 0.0021 0.0024 0.0024 0.0024 0.0032 0.0030 0.0029 0.0022 0.0033 0.0226 0.0244 0.0204 0.0230 0.0224 0.0208 0.0037 0.0022 0.0033 0.0022 0.0015 Asn His Tyr 0.0017 0.0023 0.0018 0.0026 0.0023 0.0023 0.0025 0.0017 0.0029 0.0024 0.0116 0.0112 0.0146 0.0164 0.0175 0.0175 0.0014 0.0013 0.0017 0.0020 0.0014 Asn Tyr Leu 0.0032 0.0040 0.0038 0.0045 0.0052 0.0047 0.0045 0.0044 0.0050 0.0050 0.0340 0.0350 0.0318 0.0321 0.0353 0.0311 0.0032 0.0035 0.0048 0.0047 0.0033 Asp Asp Asn 0.0098 0.0151 0.0144 0.0165 0.0171 0.0170 0.0206 0.0229 0.0174 0.0167 0.1269 0.1235 0.1269 0.1239 0.1209 0.1137 0.0097 0.0117 0.0165 0.0172 0.0109 Asp Cys Tyr 0.0006 0.0012 0.0008 0.0010 0.0010 0.0012 0.0013 0.0014 0.0010 0.0009 0.0071 0.0077 0.0068 0.0085 0.0065 0.0077 0.0006 0.0007 0.0012 0.0012 0.0006 Asp Leu Arg 0.0023 0.0060 0.0031 0.0033 0.0024 0.0030 0.0047 0.0048 0.0053 0.0036 0.0245 0.0252 0.0237 0.0237 0.0244 0.0250 0.0010 0.0015 0.0028 0.0058 0.0026 Asp Ser Val 0.0064 0.0108 0.0092 0.0122 0.0121 0.0130 0.0146 0.0074 0.0123 0.0089 0.0718 0.0652 0.0758 0.0661 0.0662 0.0667 0.0055 0.0060 0.0090 0.0081 0.0064 CL(8:0/10:0/10:0/a-13:0) 0.0029 0.0075 0.0059 0.0088 0.0091 0.0057 0.0072 0.0086 0.0090 0.0054 0.0483 0.0418 0.0482 0.0480 0.0391 0.0466 0.0024 0.0038 0.0031 0.0075 0.0037 "CL(8:0/8:0/11:0/18:2(9Z_11Z))" 0.0011 0.0016 0.0011 0.0018 0.0021 0.0022 0.0019 0.0014 0.0018 0.0012 0.0124 0.0116 0.0103 0.0113 0.0107 0.0106 0.0006 0.0009 0.0010 0.0010 0.0008 CL(8:0/8:0/11:0/i-20:0) 0.0061 0.0066 0.0060 0.0076 0.0086 0.0079 0.0101 0.0152 0.0085 0.0082 0.0466 0.0472 0.0494 0.0512 0.0523 0.0514 0.0035 0.0048 0.0081 0.0066 0.0050 "CL(8:0/8:0/8:0/18:2(9Z_11Z))" 0.0026 0.0022 0.0031 0.0028 0.0034 0.0030 0.0025 0.0027 0.0032 0.0030 0.0151 0.0247 0.0169 0.0186 0.0247 0.0172 0.0020 0.0013 0.0022 0.0021 0.0013 CL(8:0/8:0/8:0/a-13:0) 0.0012 0.0011 0.0012 0.0015 0.0016 0.0014 0.0016 0.0010 0.0015 0.0012 0.0095 0.0096 0.0094 0.0083 0.0090 0.0073 0.0007 0.0008 0.0012 0.0010 0.0007 CL(8:0/8:0/i-13:0/i-14:0) 0.0034 0.0036 0.0038 0.0052 0.0044 0.0062 0.0053 0.0062 0.0039 0.0065 0.0450 0.0438 0.0420 0.0368 0.0395 0.0453 0.0048 0.0034 0.0055 0.0040 0.0027 CoA(24:1(15Z)) 0.0014 0.0019 0.0012 0.0013 0.0017 0.0018 0.0019 0.0014 0.0018 0.0016 0.0124 0.0110 0.0107 0.0113 0.0106 0.0117 0.0010 0.0011 0.0016 0.0015 0.0011 Coflodiol 0.0005 0.0003 0.0006 0.0007 0.0006 0.0010 0.0006 0.0022 0.0008 0.0008 0.0039 0.0034 0.0032 0.0041 0.0035 0.0038 0.0002 0.0001 0.0005 0.0002 0.0003 Congmunoside XIV 0.0010 0.0022 0.0016 0.0021 0.0019 0.0015 0.0019 0.0022 0.0021 0.0010 0.0110 0.0133 0.0128 0.0141 0.0126 0.0134 0.0006 0.0010 0.0012 0.0017 0.0013 Congmunoside XV 0.0011 0.0013 0.0010 0.0011 0.0013 0.0015 0.0013 0.0013 0.0011 0.0013 0.0101 0.0104 0.0098 0.0093 0.0091 0.0095 0.0010 0.0009 0.0011 0.0012 0.0008 Coproporphyrin IV 0.0029 0.0042 0.0032 0.0030 0.0024 0.0036 0.0038 0.0039 0.0036 0.0040 0.0262 0.0263 0.0280 0.0265 0.0273 0.0276 0.0030 0.0026 0.0039 0.0046 0.0022 corticosterone 0.0013 0.0023 0.0013 0.0017 0.0028 0.0012 0.0013 0.0022 0.0020 0.0008 0.0098 0.0084 0.0089 0.0099 0.0083 0.0088 0.0006 0.0006 0.0010 0.0017 0.0012 Cortisol 0.0031 0.0054 0.0020 0.0055 0.0061 0.0035 0.0053 0.0093 0.0076 0.0022 0.0262 0.0255 0.0275 0.0275 0.0271 0.0276 0.0014 0.0007 0.0018 0.0050 0.0007 CPA(18:0/0:0) 0.0014 0.0021 0.0024 0.0024 0.0027 0.0027 0.0022 0.0015 0.0028 0.0024 0.0159 0.0171 0.0167 0.0185 0.0178 0.0176 0.0019 0.0013 0.0016 0.0019 0.0014 CPA(18:1(11Z)/0:0) 0.0024 0.0038 0.0029 0.0040 0.0042 0.0035 0.0047 0.0047 0.0040 0.0030 0.0217 0.0256 0.0268 0.0278 0.0244 0.0250 0.0017 0.0019 0.0036 0.0038 0.0022 Cyclic AMP 0.0006 0.0009 0.0006 0.0006 0.0010 0.0007 0.0013 0.0012 0.0009 0.0010 0.0061 0.0066 0.0060 0.0056 0.0055 0.0058 0.0005 0.0007 0.0009 0.0014 0.0005 "Cyclic di-3^_5^-adenylate;Cyclic di-AMP" 0.0013 0.0013 0.0009 0.0011 0.0011 0.0013 0.0014 0.0016 0.0013 0.0015 0.0102 0.0098 0.0100 0.0097 0.0102 0.0088 0.0009 0.0013 0.0014 0.0019 0.0007 Cys Asp Asp 0.0023 0.0033 0.0025 0.0033 0.0034 0.0034 0.0036 0.0031 0.0031 0.0252 0.0225 0.0200 0.0215 0.0025 0.0021 0.0031 0.0020 Cys Cys Met 0.0044 0.0025 0.0033 0.0040 0.0034 0.0048 0.0068 0.0041 0.0041 0.0046 0.0289 0.0354 0.0300 0.0279 0.0280 0.0288 0.0020 0.0036 0.0038 0.0046 0.0026 Cys Cys Pro 0.0026 0.0033 0.0031 0.0033 0.0033 0.0038 0.0041 0.0045 0.0040 0.0030 0.0234 0.0244 0.0245 0.0244 0.0260 0.0229 0.0015 0.0026 0.0031 0.0037 0.0025 Cytidine monophosphate N-acetylneuraminic acid 0.0346 0.0256 0.0330 0.0386 0.0336 0.0429 0.0566 0.0406 0.0383 0.0399 0.2751 0.2948 0.2871 0.2759 0.2930 0.2864 0.0178 0.0318 0.0429 0.0495 0.0245 Desmosterol 0.0045 0.0061 0.0054 0.0057 0.0062 0.0064 0.0071 0.0065 0.0069 0.0062 0.0452 0.0478 0.0485 0.0470 0.0464 0.0473 0.0045 0.0044 0.0063 0.0060 0.0040 DG(P-14:0/18:1(9Z)) 0.0010 0.0020 0.0015 0.0014 0.0017 0.0013 0.0015 0.0028 0.0014 0.0016 0.0187 0.0184 0.0176 0.0157 0.0159 0.0155 0.0028 0.0027 0.0025 0.0033 0.0017 DHA 0.0036 0.0102 0.0075 0.0088 0.0098 0.0083 0.0093 0.0118 0.0117 0.0049 0.0588 0.0601 0.0635 0.0681 0.0643 0.0630 0.0028 0.0047 0.0054 0.0069 0.0059 Dicrocin 0.0200 0.0284 0.0240 0.0208 0.0181 0.0259 0.0278 0.0268 0.0245 0.0280 0.1835 0.1904 0.1900 0.1972 0.1981 0.2024 0.0198 0.0179 0.0255 0.0309 0.0161 DL-2-amino-octanoic acid 0.0070 0.0031 0.0032 0.0033 0.0048 0.0065 0.0042 0.0049 0.0106 0.0076 0.0426 0.0443 0.0431 0.0419 0.0443 0.0412 0.0045 0.0032 0.0026 0.0136 0.0036 DL-Propargylglycine 0.0009 0.0022 0.0012 0.0011 0.0008 0.0005 0.0009 0.0007 0.0008 0.0010 0.0073 0.0079 0.0077 0.0078 0.0086 0.0092 0.0005 0.0007 0.0017 0.0012 0.0010 Docosanamide 0.0008 0.0011 0.0009 0.0010 0.0011 0.0013 0.0014 0.0013 0.0012 0.0012 0.0089 0.0097 0.0077 0.0095 0.0103 0.0093 0.0009 0.0008 0.0010 0.0009 0.0008 D-Serine 0.0009 0.0017 0.0013 0.0015 0.0019 0.0016 0.0019 0.0018 0.0017 0.0015 0.0117 0.0119 0.0126 0.0127 0.0122 0.0106 0.0010 0.0010 0.0017 0.0016 0.0009 enantio-PAF C-16 5.8548 8.0083 7.2424 9.6123 11.8456 8.8183 10.0299 9.4236 11.0035 8.3608 59.1087 59.5730 60.7496 59.6856 59.6512 60.2527 3.8183 4.2501 6.7724 6.5839 4.7852 "ent-2alpha_3alpha-Dihydroxyisokaurene" 0.0096 0.0157 0.0138 0.0155 0.0176 0.0129 0.0179 0.0308 0.0183 0.0098 0.1131 0.1128 0.1104 0.1144 0.1163 0.1146 0.0048 0.0082 0.0110 0.0132 0.0086 "ent-Cassa-12_15-dien-2beta-ol" 0.0093 0.0262 0.0163 0.0188 0.0207 0.0169 0.0200 0.0336 0.0262 0.0117 0.1183 0.1202 0.1247 0.1246 0.1283 0.1305 0.0071 0.0099 0.0161 0.0228 0.0129 Estradiol acetate 0.0048 0.0088 0.0092 0.0110 0.0141 0.0067 0.0116 0.0216 0.0180 0.0117 0.0563 0.0588 0.0625 0.1077 0.1382 0.1383 0.0043 0.0046 0.0079 0.0136 0.0101 Estrane;19-Norandrostane 0.0484 0.0845 0.0653 0.0803 0.0899 0.0532 0.0853 0.2022 0.0935 0.0371 0.5251 0.5545 0.5549 0.5418 0.5626 0.6260 0.0268 0.0366 0.0612 0.0646 0.0380 "Ethyl (2E_4E_7Z)-Decatrienoate" 0.0011 0.0017 0.0014 0.0018 0.0015 0.0017 0.0017 0.0021 0.0018 0.0016 0.0112 0.0115 0.0113 0.0123 0.0138 0.0123 0.0012 0.0012 0.0015 0.0017 0.0011 Ethyl 2-furanacrylate 0.0009 0.0013 0.0011 0.0012 0.0015 0.0013 0.0014 0.0015 0.0014 0.0013 0.0096 0.0099 0.0083 0.0104 0.0106 0.0100 0.0010 0.0009 0.0012 0.0012 0.0009 Ethyl 3-iodo-2E-acrylate 0.0674 0.1054 0.0982 0.1081 0.1200 0.1206 0.1538 0.1516 0.1262 0.1149 0.8758 0.8587 0.8515 0.8847 0.8943 0.8259 0.0698 0.0848 0.1078 0.1112 0.0815 Filicin;Filixic acid BBB 0.0017 0.0036 0.0014 0.0017 0.0037 0.0022 0.0050 0.0043 0.0039 0.0012 0.0190 0.0185 0.0193 0.0155 0.0198 0.0164 0.0011 0.0015 0.0012 0.0027 0.0017 fumarylacetic acid 0.0070 0.0084 0.0068 0.0076 0.0106 0.0055 0.0128 0.0197 0.0099 0.0083 0.0653 0.0625 0.0601 0.0636 0.0640 0.0635 0.0048 0.0060 0.0058 0.0098 0.0051 Furcatin 0.0012 0.0018 0.0017 0.0019 0.0021 0.0022 0.0025 0.0025 0.0021 0.0019 0.0165 0.0155 0.0145 0.0154 0.0131 0.0140 0.0011 0.0014 0.0019 0.0017 0.0013 Ganglioside GA2 (d18:1/24:1(15Z)) 0.0005 0.0007 0.0008 0.0009 0.0007 0.0010 0.0009 0.0009 0.0009 0.0008 0.0053 0.0061 0.0054 0.0056 0.0062 0.0057 0.0005 0.0007 0.0007 0.0008 0.0005 Ganglioside GM3 (d18:1/12:0) 0.0035 0.0072 0.0051 0.0058 0.0065 0.0045 0.0064 0.0077 0.0074 0.0040 0.0358 0.0348 0.0366 0.0357 0.0372 0.0396 0.0014 0.0024 0.0038 0.0049 0.0026 Ganglioside GM3 (d18:1/16:0) 0.0011 0.0013 0.0013 0.0017 0.0016 0.0016 0.0024 0.0019 0.0016 0.0017 0.0114 0.0120 0.0121 0.0127 0.0121 0.0123 0.0019 0.0014 0.0014 0.0015 0.0010 Gln Ala Arg 0.0090 0.0140 0.0120 0.0126 0.0153 0.0113 0.0160 0.0106 0.0166 0.0082 0.0607 0.0977 0.0881 0.0645 0.0937 0.0997 0.0067 0.0079 0.0094 0.0114 0.0062 Gln Asp Phe 0.0017 0.0026 0.0020 0.0021 0.0019 0.0022 0.0028 0.0031 0.0025 0.0024 0.0149 0.0147 0.0171 0.0176 0.0174 0.0181 0.0017 0.0014 0.0019 0.0034 0.0014 Gln His Asn 0.0005 0.0012 0.0007 0.0012 0.0011 0.0009 0.0016 0.0017 0.0015 0.0012 0.0073 0.0070 0.0073 0.0089 0.0080 0.0094 0.0006 0.0008 0.0014 0.0021 0.0006 Gln Lys Met 0.0005 0.0008 0.0008 0.0009 0.0010 0.0008 0.0010 0.0011 0.0009 0.0008 0.0064 0.0056 0.0066 0.0072 0.0070 0.0065 0.0007 0.0006 0.0009 0.0007 0.0006 Gln Val Lys 0.0061 0.0081 0.0070 0.0073 0.0074 0.0086 0.0091 0.0070 0.0078 0.0075 0.0637 0.0656 0.0604 0.0565 0.0568 0.0587 0.0063 0.0057 0.0079 0.0071 0.0044 Glu Gln Val 0.0012 0.0008 0.0013 0.0010 0.0012 0.0015 0.0016 0.0015 0.0017 0.0019 0.0101 0.0109 0.0098 0.0118 0.0111 0.0090 0.0014 0.0011 0.0017 0.0012 0.0010 Glu Met Cys 0.0018 0.0033 0.0031 0.0042 0.0042 0.0041 0.0047 0.0032 0.0048 0.0032 0.0237 0.0236 0.0236 0.0264 0.0248 0.0222 0.0017 0.0019 0.0026 0.0034 0.0023 Glutamyl-Hydroxyproline 0.0041 0.0051 0.0039 0.0050 0.0050 0.0057 0.0045 0.0051 0.0058 0.0044 0.0423 0.0415 0.0404 0.0412 0.0376 0.0392 0.0039 0.0036 0.0043 0.0046 0.0031 Glutamylserine 0.0036 0.0019 0.0031 0.0036 0.0026 0.0038 0.0050 0.0030 0.0035 0.0045 0.0304 0.0293 0.0285 0.0231 0.0261 0.0269 0.0019 0.0026 0.0032 0.0043 0.0020 Gly Arg Met 0.0123 0.0263 0.0166 0.0192 0.0206 0.0222 0.0220 0.0221 0.0257 0.0141 0.1472 0.1437 0.1340 0.1314 0.1307 0.1286 0.0099 0.0123 0.0176 0.0213 0.0124 Glycocholic acid 0.0050 0.0084 0.0084 0.0082 0.0097 0.0099 0.0075 0.0062 0.0100 0.0093 0.0568 0.0602 0.0581 0.0651 0.0589 0.0549 0.0073 0.0045 0.0060 0.0072 0.0046 Glycolaldehyde phosphate 0.0073 0.0113 0.0095 0.0110 0.0111 0.0123 0.0143 0.0139 0.0116 0.0115 0.0902 0.0894 0.0900 0.0847 0.0772 0.0793 0.0070 0.0090 0.0115 0.0102 0.0074 Guanosine 0.0013 0.0020 0.0017 0.0018 0.0022 0.0018 0.0026 0.0029 0.0020 0.0020 0.0131 0.0161 0.0128 0.0136 0.0152 0.0132 0.0009 0.0017 0.0018 0.0025 0.0012 Hexacosanoyl-CoA 0.0007 0.0008 0.0007 0.0007 0.0009 0.0009 0.0012 0.0008 0.0010 0.0008 0.0066 0.0059 0.0067 0.0068 0.0063 0.0065 0.0006 0.0008 0.0009 0.0008 0.0007 "hexadeca-7_11-dien-1-ol" 0.0020 0.0024 0.0021 0.0024 0.0027 0.0029 0.0028 0.0025 0.0025 0.0028 0.0240 0.0212 0.0177 0.0200 0.0192 0.0170 0.0023 0.0023 0.0027 0.0027 0.0017 His-Nap-OH 0.0039 0.0061 0.0051 0.0054 0.0058 0.0052 0.0066 0.0081 0.0059 0.0038 0.0483 0.0481 0.0416 0.0417 0.0392 0.0375 0.0020 0.0033 0.0047 0.0047 0.0030 Humilixanthin 0.0008 0.0013 0.0012 0.0015 0.0016 0.0014 0.0021 0.0011 0.0018 0.0013 0.0104 0.0101 0.0095 0.0095 0.0096 0.0090 0.0007 0.0007 0.0013 0.0011 0.0009 Hydrocortisone butyrate propionate 0.0023 0.0030 0.0026 0.0032 0.0038 0.0034 0.0038 0.0036 0.0038 0.0030 0.0247 0.0228 0.0241 0.0216 0.0247 0.0248 0.0017 0.0018 0.0031 0.0030 0.0020 Hypoxanthine 0.1073 0.1986 0.1701 0.1653 0.1783 0.1483 0.2263 0.2289 0.2209 0.1590 1.1966 1.2569 1.2923 1.2359 1.3864 1.2878 0.0898 0.1145 0.1424 0.2029 0.1404 Indoleacetic acid 0.0016 0.0030 0.0023 0.0029 0.0033 0.0025 0.0029 0.0029 0.0032 0.0024 0.0197 0.0190 0.0188 0.0184 0.0184 0.0176 0.0016 0.0016 0.0025 0.0032 0.0018 Isochapelieric acid methyl ester 0.0705 0.0996 0.0742 0.0966 0.0933 0.0998 0.0907 0.1080 0.1048 0.0997 0.5766 0.5790 0.5887 0.6197 0.6503 0.6432 0.0622 0.0526 0.0715 0.0823 0.0472 Isoglobotriaose 0.0015 0.0022 0.0017 0.0016 0.0013 0.0021 0.0021 0.0018 0.0021 0.0017 0.0149 0.0129 0.0129 0.0128 0.0128 0.0122 0.0015 0.0014 0.0016 0.0021 0.0013 Isolauric acid 0.0061 0.0107 0.0085 0.0115 0.0109 0.0098 0.0109 0.0091 0.0117 0.0078 0.0635 0.0624 0.0642 0.0641 0.0619 0.0672 0.0051 0.0063 0.0103 0.0103 0.0054 Isorhamnetin 0.0026 0.0040 0.0033 0.0044 0.0042 0.0032 0.0061 0.0061 0.0046 0.0032 0.0266 0.0259 0.0253 0.0292 0.0273 0.0252 0.0018 0.0018 0.0031 0.0038 0.0016 Isorhamnetin 3-(6^^-galloylglucoside) 0.0175 0.0115 0.0154 0.0184 0.0216 0.0202 0.0341 0.0213 0.0190 0.0208 0.1472 0.1470 0.1429 0.1382 0.1442 0.1396 0.0079 0.0151 0.0200 0.0326 0.0103 Isorhamnetin 3-rutinoside 4^-rhamnoside 0.0003 0.0009 0.0011 0.0015 0.0015 0.0011 0.0017 0.0011 0.0016 0.0011 0.0056 0.0057 0.0073 0.0081 0.0082 0.0073 0.0004 0.0005 0.0007 0.0008 0.0008 Isotridecanoic acid 0.0017 0.0045 0.0031 0.0034 0.0033 0.0033 0.0040 0.0025 0.0049 0.0021 0.0215 0.0089 0.0214 0.0223 0.0078 0.0090 0.0012 0.0016 0.0027 0.0039 0.0019 Isotridecenoic acid 0.0006 0.0010 0.0009 0.0006 0.0010 0.0003 0.0013 0.0146 0.0011 0.0003 0.0434 0.0434 0.0452 0.0421 0.0473 0.0432 0.0002 0.0005 0.0005 0.0012 0.0003 IV2Fuc-nLc4Cer 0.0019 0.0024 0.0023 0.0020 0.0019 0.0025 0.0031 0.0025 0.0026 0.0022 0.0191 0.0185 0.0196 0.0174 0.0187 0.0148 0.0012 0.0017 0.0024 0.0018 0.0016 Janthitrem F 0.0030 0.0053 0.0037 0.0024 0.0031 0.0010 0.0013 0.0025 0.0016 0.0023 0.0248 0.0250 0.0249 0.0262 0.0272 0.0251 0.0012 0.0047 0.0044 0.0039 0.0030 LacCer(d18:0/14:0) 0.1123 0.1536 0.1137 0.1130 0.1588 0.1838 0.1347 0.1441 0.1385 0.1384 1.0912 1.0906 1.1090 1.1259 1.1497 1.1008 0.0950 0.0945 0.1495 0.1431 0.0818 LacCer(d18:1/14:0) 0.4649 0.5521 0.4656 0.4960 0.6584 0.7555 0.5636 0.5658 0.5599 0.6221 4.2392 4.0556 4.2234 4.4411 4.4961 4.2574 0.3294 0.3538 0.6261 0.5491 0.3319 L-Carnitine 0.0487 0.0626 0.0569 0.0985 0.0857 0.0692 0.1036 0.1014 0.0878 0.0695 0.4841 0.5250 0.4990 0.4862 0.5302 0.5188 0.0432 0.0362 0.0574 0.0695 0.0374 Leu Ala His 0.0017 0.0022 0.0018 0.0021 0.0022 0.0021 0.0027 0.0018 0.0022 0.0019 0.0178 0.0168 0.0147 0.0149 0.0130 0.0145 0.0017 0.0015 0.0017 0.0018 0.0013 Leukotriene D4-d5 0.4445 0.7889 0.7298 0.8702 0.7858 0.7816 0.9039 0.7414 0.9201 0.6441 5.2772 5.2902 5.1331 5.5008 5.5328 5.2896 0.4528 0.4946 0.6795 0.8336 0.5090 Leukotriene D4 methyl ester 0.0079 0.0130 0.0092 0.0131 0.0161 0.0133 0.0131 0.0117 0.0142 0.0108 0.0840 0.0784 0.0829 0.0935 0.0886 0.0782 0.0067 0.0062 0.0096 0.0123 0.0074 Leu Leu Thr 0.0007 0.0019 0.0012 0.0014 0.0013 0.0010 0.0015 0.0065 0.0018 0.0007 0.0137 0.0124 0.0108 0.0105 0.0113 0.0123 0.0006 0.0006 0.0009 0.0013 0.0007 Linolenic Acid ethyl ester 0.0874 0.2240 0.1461 0.1658 0.1734 0.1574 0.1921 0.2478 0.2416 0.1107 1.0811 1.0971 1.1320 1.1356 1.1359 1.1584 0.0638 0.0838 0.1432 0.1928 0.0992 "LPIM1(19:2(9Z_12Z)/0:0)" 0.0011 0.0017 0.0014 0.0016 0.0017 0.0017 0.0021 0.0023 0.0019 0.0014 0.0141 0.0134 0.0118 0.0115 0.0129 0.0133 0.0010 0.0010 0.0015 0.0016 0.0010 L-Tyrosine 0.0065 0.0083 0.0079 0.0086 0.0100 0.0114 0.0098 0.0127 0.0097 0.0094 0.0721 0.0763 0.0771 0.0688 0.0806 0.0764 0.0066 0.0097 0.0159 0.0138 0.0068 Lucidenic acid M 0.0249 0.0469 0.0272 0.0479 0.0580 0.0347 0.0367 0.0439 0.0529 0.0312 0.2703 0.2792 0.2823 0.3003 0.2978 0.2816 0.0180 0.0246 0.0276 0.0440 0.0305 Lys Glu Thr 0.0014 0.0014 0.0013 0.0014 0.0015 0.0019 0.0018 0.0019 0.0016 0.0020 0.0144 0.0139 0.0127 0.0123 0.0123 0.0128 0.0016 0.0014 0.0021 0.0015 0.0010 Lys-His-OH 0.0021 0.0032 0.0029 0.0035 0.0035 0.0036 0.0041 0.0047 0.0038 0.0033 0.0264 0.0248 0.0271 0.0286 0.0257 0.0250 0.0020 0.0026 0.0031 0.0033 0.0024 Lys Lys Tyr 0.0120 0.0165 0.0165 0.0207 0.0208 0.0206 0.0237 0.0241 0.0227 0.0198 0.1357 0.1382 0.1409 0.1397 0.1417 0.1408 0.0114 0.0119 0.0163 0.0175 0.0118 "LysoPA(18:3(6Z_9Z_12Z)/0:0)" 0.0052 0.0095 0.0061 0.0093 0.0107 0.0083 0.0082 0.0080 0.0099 0.0084 0.0652 0.0644 0.0628 0.0652 0.0684 0.0638 0.0055 0.0064 0.0076 0.0094 0.0070 "LysoPA(22:5(4Z_7Z_10Z_13Z_16Z)/0:0)" 0.0197 0.0315 0.0290 0.0363 0.0311 0.0302 0.0386 0.0353 0.0359 0.0252 0.2117 0.2121 0.2159 0.2170 0.2313 0.2180 0.0133 0.0199 0.0296 0.0307 0.0185 LysoPA(24:1(15Z)/0:0) 0.0970 0.1299 0.1173 0.1655 0.1760 0.1441 0.1591 0.1443 0.1523 0.1388 0.8320 0.9316 0.9411 0.9927 0.9970 1.0962 0.0501 0.0723 0.1276 0.1079 0.0867 "LysoPE(0:0/24:6(6Z_9Z_12Z_15Z_18Z_21Z))" 0.0064 0.0117 0.0095 0.0096 0.0122 0.0084 0.0139 0.0116 0.0131 0.0066 0.0675 0.0856 0.0636 0.0681 0.0747 0.0608 0.0030 0.0045 0.0069 0.0110 0.0062 Lys Ser Val 0.0067 0.0094 0.0081 0.0084 0.0091 0.0097 0.0105 0.0089 0.0090 0.0085 0.0748 0.0723 0.0700 0.0664 0.0604 0.0634 0.0074 0.0063 0.0094 0.0085 0.0052 Marmesin rhamnoside 0.0004 0.0008 0.0006 0.0008 0.0009 0.0007 0.0009 0.0008 0.0007 0.0007 0.0060 0.0052 0.0047 0.0064 0.0051 0.0053 0.0005 0.0006 0.0006 0.0007 0.0005 Megatomic acid 0.0002 0.0005 0.0003 0.0003 0.0004 0.0004 0.0004 0.0006 0.0007 0.0003 0.0031 0.0030 0.0025 0.0023 0.0031 0.0023 0.0002 0.0002 0.0003 0.0004 0.0002 Melannin 0.0014 0.0018 0.0008 0.0020 0.0026 0.0018 0.0027 0.0031 0.0019 0.0017 0.0128 0.0127 0.0120 0.0115 0.0142 0.0141 0.0012 0.0016 0.0015 0.0023 0.0008 "methyl-10-hydroperoxy-8E_12Z_15Z-octadecatrienoate" 0.0011 0.0011 0.0022 0.0021 0.0019 0.0024 0.0016 0.0026 0.0036 0.0021 0.0133 0.0142 0.0134 0.0149 0.0149 0.0138 0.0004 0.0004 0.0015 0.0056 0.0015 "Methyl 2_3_6-tri-O-galloyl-beta-D-glucopyranoside" 0.0808 0.0545 0.0738 0.0864 0.0990 0.0946 0.1586 0.0982 0.0874 0.0959 0.6636 0.6797 0.6604 0.6635 0.6851 0.6658 0.0349 0.0697 0.0932 0.1518 0.0486 "MG(0:0/20:5(5Z_8Z_11Z_14Z_17Z)/0:0)" 0.0113 0.0098 0.0104 0.0091 0.0089 0.0156 0.0134 0.0143 0.0103 0.0156 0.0963 0.0982 0.0928 0.0950 0.0964 0.0928 0.0135 0.0113 0.0178 0.0117 0.0072 "MGDG-O(16:3(7Z_10Z_13Z))" 0.0018 0.0027 0.0025 0.0027 0.0030 0.0031 0.0030 0.0033 0.0027 0.0027 0.0228 0.0223 0.0220 0.0213 0.0204 0.0203 0.0018 0.0020 0.0022 0.0025 0.0018 MIPC(d18:0/16:0(2OH)) 0.0025 0.0035 0.0031 0.0038 0.0043 0.0039 0.0040 0.0032 0.0039 0.0036 0.0244 0.0244 0.0250 0.0246 0.0288 0.0295 0.0020 0.0017 0.0028 0.0027 0.0019 MIPC(d18:0/20:0(2OH)) 0.0084 0.0143 0.0125 0.0174 0.0168 0.0137 0.0170 0.0173 0.0180 0.0129 0.1002 0.0983 0.0981 0.0999 0.1009 0.0958 0.0066 0.0079 0.0091 0.0132 0.0089 MIPC(d18:0/24:0(2OH)) 0.0060 0.0084 0.0065 0.0093 0.0117 0.0090 0.0101 0.0083 0.0107 0.0082 0.0548 0.0563 0.0569 0.0536 0.0548 0.0602 0.0035 0.0045 0.0070 0.0069 0.0050 MIPC(d20:0/26:0(2OH)) 0.0005 0.0008 0.0006 0.0007 0.0008 0.0009 0.0011 0.0010 0.0010 0.0008 0.0065 0.0061 0.0060 0.0059 0.0056 0.0056 0.0005 0.0006 0.0008 0.0007 0.0005 montanoyl-CoA 0.0007 0.0013 0.0008 0.0013 0.0012 0.0010 0.0018 0.0017 0.0015 0.0009 0.0073 0.0095 0.0089 0.0064 0.0088 0.0089 0.0005 0.0006 0.0008 0.0010 0.0006 Moroctic acid 0.0004 0.0007 0.0006 0.0011 0.0009 0.0011 0.0010 0.0023 0.0009 0.0013 0.0067 0.0068 0.0057 0.0069 0.0066 0.0067 0.0004 0.0010 0.0013 0.0012 0.0004 Myristoyl-EA 0.0005 0.0007 0.0005 0.0006 0.0006 0.0006 0.0007 0.0007 0.0007 0.0006 0.0051 0.0048 0.0050 0.0040 0.0046 0.0047 0.0004 0.0005 0.0007 0.0006 0.0004 N(8)-Acetylspermidinium 0.0003 0.0008 0.0005 0.0006 0.0005 0.0006 0.0007 0.0012 0.0009 0.0004 0.0042 0.0031 0.0039 0.0037 0.0038 0.0043 0.0003 0.0004 0.0005 0.0007 0.0004 N-Acetylaspartylglutamic acid 0.0016 0.0015 0.0016 0.0015 0.0015 0.0023 0.0022 0.0021 0.0015 0.0022 0.0142 0.0150 0.0125 0.0134 0.0137 0.0131 0.0017 0.0015 0.0021 0.0015 0.0012 N-Acetyl-D-galactosaminyldiphosphoundecaprenol 0.0067 0.0260 0.0148 0.0218 0.0204 0.0142 0.0179 0.0186 0.0241 0.0104 0.1007 0.0978 0.1025 0.1057 0.1062 0.1043 0.0063 0.0081 0.0133 0.0250 0.0106 N-arachidonoyl isoleucine 0.0012 0.0014 0.0012 0.0015 0.0013 0.0009 0.0012 0.0009 0.0012 0.0013 0.0077 0.0082 0.0075 0.0072 0.0062 0.0074 0.0003 0.0003 0.0010 0.0013 0.0008 NBD-Stearoyl-2-Arachidonoyl-sn-glycerol 0.0203 0.0355 0.0188 0.0205 0.0278 0.0181 0.0258 0.0346 0.0286 0.0249 0.1354 0.1427 0.1571 0.1583 0.1757 0.1556 0.0107 0.0141 0.0232 0.0243 0.0139 N-Benzoyl-D-arginine-4-nitroanilide;Bz-Arg-p-nitroanilide 0.0091 0.0150 0.0147 0.0125 0.0142 0.0124 0.0152 0.0159 0.0148 0.0093 0.1093 0.1122 0.1038 0.1024 0.0989 0.0946 0.0082 0.0079 0.0120 0.0118 0.0068 N-butyl arachidonoyl amine 0.0017 0.0020 0.0019 0.0019 0.0023 0.0023 0.0023 0.0019 0.0025 0.0026 0.0146 0.0143 0.0147 0.0163 0.0158 0.0150 0.0015 0.0018 0.0019 0.0020 0.0015 N-carbamoyl-beta-alaninate 0.0019 0.0023 0.0017 0.0028 0.0030 0.0027 0.0033 0.0033 0.0025 0.0027 0.0198 0.0196 0.0192 0.0168 0.0190 0.0167 0.0020 0.0018 0.0026 0.0030 0.0013 N-docosahexaenoyl GABA 0.1031 0.1827 0.1247 0.1725 0.2147 0.1596 0.1521 0.1476 0.1840 0.1667 1.1142 1.1799 1.1929 1.2896 1.2779 1.2306 0.1057 0.1235 0.1463 0.1814 0.1346 N-ethyl arachidonoyl amine 0.0045 0.0102 0.0054 0.0074 0.0113 0.0080 0.0072 0.0082 0.0096 0.0068 0.0524 0.0511 0.0472 0.0540 0.0545 0.0498 0.0034 0.0040 0.0067 0.0091 0.0051 Neu5Aca2-3GalÃ1-4GlcÃ-Sp 0.0009 0.0019 0.0022 0.0028 0.0025 0.0020 0.0034 0.0020 0.0030 0.0021 0.0115 0.0122 0.0142 0.0146 0.0158 0.0125 0.0008 0.0010 0.0015 0.0017 0.0014 NeuAcalpha2-3Galbeta-Cer(d18:1/16:0) 0.1454 0.2307 0.2124 0.2730 0.2705 0.2869 0.3326 0.3390 0.3170 0.2849 1.8416 1.8207 1.8602 1.8660 2.0198 1.8509 0.1346 0.1352 0.1770 0.2281 0.1406 NeuAcalpha2-3Galbeta-Cer(d18:1/18:0) 0.0380 0.1226 0.0707 0.1313 0.1309 0.0761 0.1234 0.0831 0.1728 0.0446 0.5083 0.5126 0.5535 0.5229 0.5711 0.5479 0.0140 0.0301 0.0232 0.0962 0.0836 NeuAcalpha2-3Galbeta-Cer(d18:1/20:0) 0.5029 0.8670 0.6276 1.3607 1.9426 1.0043 0.9721 0.6151 1.5435 0.7718 5.2042 5.0561 5.7653 5.3520 5.6842 6.2736 0.2117 0.2704 0.4848 0.5211 0.4898 NeuAcalpha2-3Galbeta-Cer(d18:1/24:1(15Z)) 0.0005 0.0009 0.0008 0.0009 0.0009 0.0009 0.0013 0.0012 0.0010 0.0009 0.0071 0.0069 0.0066 0.0066 0.0064 0.0057 0.0005 0.0007 0.0007 0.0009 0.0006 Neuromedin B (4-10) 0.0006 0.0009 0.0006 0.0008 0.0009 0.0006 0.0010 0.0013 0.0010 0.0005 0.0069 0.0061 0.0064 0.0071 0.0070 0.0069 0.0004 0.0005 0.0007 0.0008 0.0004 N-lactoyl-Leucine 0.0006 0.0016 0.0009 0.0011 0.0018 0.0009 0.0015 0.0017 0.0017 0.0012 0.0094 0.0086 0.0091 0.0093 0.0086 0.0076 0.0004 0.0006 0.0009 0.0024 0.0010 Norlithocholic acid 0.0329 0.0573 0.0400 0.0600 0.0582 0.0467 0.0867 0.0786 0.0909 0.0289 0.3390 0.3497 0.3626 0.3610 0.3676 0.3629 0.0176 0.0193 0.0203 0.0441 0.0353 N-Ornithyl-L-taurine 0.0331 0.0382 0.0399 0.0429 0.0453 0.0425 0.0537 0.0540 0.0467 0.0451 0.3459 0.3372 0.2933 0.3516 0.3490 0.3148 0.0270 0.0329 0.0452 0.0444 0.0290 Nor-psi-tropine 0.0005 0.0006 0.0006 0.0006 0.0008 0.0007 0.0008 0.0007 0.0008 0.0007 0.0047 0.0048 0.0049 0.0057 0.0054 0.0051 0.0005 0.0006 0.0006 0.0006 0.0005 N-palmitoyl glutamine 0.0008 0.0027 0.0016 0.0018 0.0017 0.0016 0.0031 0.0028 0.0026 0.0014 0.0120 0.0129 0.0130 0.0126 0.0152 0.0129 0.0008 0.0016 0.0018 0.0026 0.0011 N-stearoyl arginine 0.0061 0.0118 0.0068 0.0105 0.0096 0.0066 0.0131 0.0113 0.0113 0.0074 0.0583 0.0568 0.0594 0.0601 0.0624 0.0612 0.0036 0.0035 0.0106 0.0129 0.0039 N-stearoyl tyrosine 0.0205 0.0404 0.0234 0.0352 0.0324 0.0230 0.0450 0.0388 0.0388 0.0247 0.1981 0.1949 0.2011 0.2057 0.2155 0.2071 0.0121 0.0124 0.0355 0.0438 0.0135 N-stearoyl valine 0.0171 0.0249 0.0216 0.0224 0.0242 0.0260 0.0286 0.0243 0.0257 0.0249 0.1859 0.1853 0.1910 0.1888 0.1889 0.1900 0.0177 0.0172 0.0254 0.0246 0.0151 Nutriacholic acid 0.2843 0.4447 0.3936 0.4173 0.4545 0.4275 0.5236 0.5118 0.4490 0.4184 3.0858 3.1976 3.2698 3.2801 3.2126 3.3163 0.3000 0.2912 0.4637 0.4200 0.2567 O-Arachidonoyl Ethanolamine 0.0017 0.0046 0.0031 0.0038 0.0038 0.0031 0.0044 0.0056 0.0052 0.0021 0.0233 0.0240 0.0236 0.0250 0.0210 0.0228 0.0014 0.0016 0.0032 0.0043 0.0018 O-Arachidonoyl Glycidol 0.1266 0.2063 0.1565 0.2123 0.2118 0.1740 0.3065 0.3118 0.2338 0.1633 1.3301 1.3462 1.3872 1.4487 1.4350 1.3567 0.0943 0.0905 0.1588 0.1791 0.0891 "Octadeca-8_10_12-triynoic acid" 0.0039 0.0075 0.0056 0.0059 0.0065 0.0061 0.0078 0.0061 0.0077 0.0051 0.0433 0.0413 0.0435 0.0435 0.0429 0.0438 0.0028 0.0034 0.0076 0.0080 0.0029 Octadecylamine 0.0012 0.0018 0.0015 0.0017 0.0018 0.0021 0.0021 0.0019 0.0019 0.0018 0.0134 0.0136 0.0147 0.0142 0.0149 0.0148 0.0015 0.0012 0.0018 0.0018 0.0012 Octadecyl fumarate 0.0023 0.0031 0.0026 0.0023 0.0028 0.0032 0.0033 0.0029 0.0030 0.0040 0.0360 0.0345 0.0362 0.0362 0.0332 0.0320 0.0043 0.0023 0.0030 0.0027 0.0021 Oleoyl Ethyl Amide 0.0096 0.0155 0.0148 0.0163 0.0195 0.0184 0.0137 0.0130 0.0192 0.0166 0.1056 0.1083 0.1112 0.1167 0.1112 0.1062 0.0136 0.0085 0.0104 0.0119 0.0081 Omega-Carboxy-trinor-leukotriene B4 0.0671 0.0987 0.0791 0.0906 0.1012 0.0843 0.1076 0.1361 0.0995 0.0655 0.7756 0.7663 0.7176 0.6905 0.6905 0.6895 0.0467 0.0592 0.0790 0.0835 0.0530 Oxidized glutathione 0.0335 0.0188 0.0242 0.0266 0.0348 0.0314 0.0539 0.0463 0.0293 0.0370 0.2351 0.2431 0.2413 0.2305 0.2477 0.2421 0.0139 0.0283 0.0339 0.0507 0.0149 "PA(12:0/18:3(6Z_9Z_12Z))" 0.0026 0.0033 0.0023 0.0029 0.0026 0.0024 0.0029 0.0031 0.0028 0.0020 0.0206 0.0203 0.0179 0.0218 0.0177 0.0180 0.0017 0.0019 0.0024 0.0022 0.0014 "PA(17:2(9Z_12Z)/12:0)" 0.0016 0.0012 0.0016 0.0019 0.0015 0.0026 0.0023 0.0027 0.0018 0.0019 0.0161 0.0134 0.0153 0.0137 0.0156 0.0140 0.0015 0.0021 0.0022 0.0018 0.0014 "PA(18:3(9Z_12Z_15Z)/20:4(8Z_11Z_14Z_17Z))" 0.0027 0.0047 0.0037 0.0049 0.0044 0.0044 0.0067 0.0062 0.0058 0.0040 0.0377 0.0368 0.0378 0.0387 0.0390 0.0394 0.0036 0.0044 0.0038 0.0061 0.0033 "PA(18:4(6Z_9Z_12Z_15Z)/18:4(6Z_9Z_12Z_15Z))" 0.0053 0.0079 0.0066 0.0079 0.0090 0.0066 0.0092 0.0126 0.0086 0.0046 0.0640 0.0648 0.0548 0.0579 0.0526 0.0572 0.0028 0.0042 0.0063 0.0066 0.0039 "PA(20:2(11Z_14Z)/20:4(8Z_11Z_14Z_17Z))" 0.0071 0.0082 0.0069 0.0071 0.0081 0.0080 0.0099 0.0111 0.0090 0.0089 0.0650 0.0637 0.0561 0.0630 0.0644 0.0614 0.0064 0.0067 0.0096 0.0087 0.0060 "PA(20:4(5Z_8Z_11Z_14Z)e/2:0)" 0.0543 0.0751 0.0666 0.0805 0.0928 0.0813 0.0918 0.0915 0.0909 0.0762 0.5461 0.5552 0.5722 0.5831 0.6011 0.5989 0.0385 0.0456 0.0677 0.0663 0.0477 "PA(20:5(5Z_8Z_11Z_14Z_17Z)/22:5(4Z_7Z_10Z_13Z_16Z))" 0.0207 0.0230 0.0243 0.0324 0.0252 0.0345 0.0498 0.0456 0.0322 0.0312 0.2244 0.2268 0.2272 0.2205 0.2246 0.2261 0.0183 0.0170 0.0291 0.0253 0.0225 "PA(21:4(6Z_9Z_12Z_15Z)/0:0)" 0.0034 0.0073 0.0055 0.0107 0.0095 0.0070 0.0087 0.0101 0.0132 0.0074 0.0476 0.0493 0.0497 0.0510 0.0528 0.0546 0.0023 0.0037 0.0034 0.0068 0.0067 PA(22:1(11Z)/0:0) 0.1636 0.1887 0.2124 0.2448 0.2317 0.2668 0.2732 0.3012 0.2549 0.2645 1.7540 1.8272 1.7879 1.8642 1.7676 1.6991 0.1505 0.1599 0.2065 0.1962 0.1365 "PA(22:5(7Z_10Z_13Z_16Z_19Z)/16:0)" 0.0031 0.0055 0.0056 0.0076 0.0050 0.0068 0.0090 0.0096 0.0088 0.0053 0.0488 0.0476 0.0432 0.0425 0.0453 0.0398 0.0030 0.0050 0.0034 0.0058 0.0063 "PA(22:5(7Z_10Z_13Z_16Z_19Z)/18:4(6Z_9Z_12Z_15Z))" 0.0109 0.0167 0.0126 0.0178 0.0154 0.0187 0.0209 0.0198 0.0185 0.0168 0.1317 0.1307 0.1278 0.1331 0.1365 0.1286 0.0120 0.0156 0.0175 0.0199 0.0104 Palmitoleamide 0.0015 0.0019 0.0016 0.0018 0.0022 0.0022 0.0021 0.0016 0.0022 0.0020 0.0144 0.0145 0.0151 0.0156 0.0166 0.0150 0.0015 0.0015 0.0019 0.0018 0.0013 Palmitoleic Acid ethyl ester 0.0120 0.0192 0.0170 0.0177 0.0207 0.0151 0.0225 0.0355 0.0233 0.0114 0.1262 0.1324 0.1358 0.1214 0.1365 0.1366 0.0052 0.0104 0.0138 0.0144 0.0089 Palmyramide A 0.0020 0.0018 0.0012 0.0018 0.0018 0.0008 0.0010 0.0004 0.0011 0.0014 0.0114 0.0109 0.0116 0.0120 0.0112 0.0126 0.0008 0.0017 0.0015 0.0011 0.0010 Panaxynol linoleate 0.0011 0.0012 0.0012 0.0013 0.0013 0.0016 0.0015 0.0012 0.0014 0.0017 0.0098 0.0107 0.0099 0.0090 0.0098 0.0111 0.0015 0.0012 0.0017 0.0012 0.0010 Pantetheine 4^-phosphate 0.0043 0.0101 0.0102 0.0079 0.0047 0.0087 0.0138 0.0077 0.0161 0.0073 0.0760 0.0627 0.0596 0.0610 0.0654 0.0602 0.0014 0.0051 0.0034 0.0134 0.0095 PA(O-16:0/0:0) 0.0076 0.0088 0.0082 0.0097 0.0113 0.0095 0.0103 0.0094 0.0106 0.0074 0.0540 0.0776 0.0587 0.0606 0.0617 0.0547 0.0051 0.0075 0.0089 0.0088 0.0056 PA(O-20:0/15:1(9Z)) 0.0013 0.0026 0.0010 0.0016 0.0025 0.0026 0.0022 0.0024 0.0019 0.0020 0.0110 0.0131 0.0131 0.0135 0.0135 0.0127 0.0013 0.0010 0.0021 0.0013 0.0009 PA(P-16:0/15:0) 0.0015 0.0021 0.0017 0.0022 0.0019 0.0027 0.0030 0.0026 0.0022 0.0025 0.0167 0.0204 0.0178 0.0173 0.0181 0.0167 0.0019 0.0021 0.0024 0.0027 0.0015 PA(P-16:0/17:0) 0.0047 0.0057 0.0053 0.0058 0.0064 0.0064 0.0071 0.0065 0.0065 0.0068 0.0462 0.0474 0.0475 0.0478 0.0479 0.0450 0.0044 0.0039 0.0073 0.0055 0.0040 PC(15:0/0:0)[S] 0.0123 0.0314 0.0272 0.0330 0.0354 0.0332 0.0340 0.0317 0.0416 0.0375 0.2057 0.2069 0.2059 0.2198 0.2248 0.2147 0.0129 0.0174 0.0272 0.0413 0.0200 "PC(16:0/20:4)_ 1-palmitoyl-2-arachidonoyl-sn-glycero-3-phosphocholine_ PAPC " 2.1721 3.9124 3.5803 4.2570 3.5438 4.7597 5.2922 4.5285 3.5809 4.2251 29.1308 29.7929 32.1906 30.1011 31.4092 31.7633 2.9342 2.8471 4.5184 3.6556 2.3193 PC(16:1(9Z)/14:1(9Z)) 0.0022 0.0032 0.0029 0.0019 0.0033 0.0019 0.0019 0.0015 0.0019 0.0013 0.0169 0.0181 0.0174 0.0158 0.0180 0.0180 0.0015 0.0027 0.0025 0.0043 0.0027 PC(16:1(9Z)/18:0) 0.8265 1.9526 1.5536 1.6874 1.6419 2.1128 1.5949 1.6253 1.9950 1.5565 13.4164 13.3725 13.4890 13.8831 14.1239 13.9626 1.4236 1.3058 1.1952 1.4120 1.3836 "PC(18:3(6Z_9Z_12Z)/0:0)[U]" 0.6308 0.8093 0.8261 0.9545 0.9444 1.0161 1.0901 1.1376 1.0320 1.0290 7.0293 7.2386 6.9900 7.1104 7.2407 6.6662 0.5970 0.6376 0.8488 0.8465 0.5672 "PC(19:3(10Z_13Z_16Z)/0:0)" 0.0115 0.0267 0.0162 0.0302 0.0360 0.0205 0.0215 0.0199 0.0339 0.0209 0.1258 0.1305 0.1544 0.1497 0.1640 0.1690 0.0059 0.0059 0.0203 0.0255 0.0179 PC(20:0/16:0) 0.4979 0.5324 0.4496 0.4696 0.6329 0.7761 0.4664 0.5706 0.5602 0.6240 4.5498 4.5468 4.5398 4.5553 4.6510 4.5652 0.4628 0.3326 0.5195 0.4028 0.2771 PC(2:0/2:0)[S] 0.0017 0.0030 0.0027 0.0030 0.0031 0.0033 0.0041 0.0039 0.0036 0.0033 0.0233 0.0235 0.0219 0.0233 0.0232 0.0221 0.0018 0.0021 0.0031 0.0031 0.0021 "PC(20:3(5Z_8Z_11Z)/16:0)" 4.6645 6.7099 6.2989 5.8873 6.8147 8.1513 7.4803 6.4676 6.4128 7.5033 50.4803 50.9805 50.8185 51.9018 52.2083 50.7530 4.8149 4.1785 7.2319 5.7118 3.7316 "PC(20:3(8Z_11Z_14Z)/0:0)" 0.6445 1.2797 0.7996 1.1993 1.3781 0.9141 1.2648 1.3069 1.5864 0.6220 6.8123 6.2679 6.9183 7.0620 7.0909 6.7741 0.2838 0.4385 0.4649 1.0574 0.7931 "PC(20:4(5Z_8Z_11Z_14Z)/0:0)" 0.2586 0.4203 0.3737 0.4787 0.4384 0.3648 0.5077 0.5197 0.4899 0.3073 2.6092 2.6590 2.6154 2.8457 2.9558 2.7836 0.1535 0.2387 0.3568 0.3998 0.2236 "PC(20:5(5Z_8Z_11Z_14Z_17Z)/18:0)" 1.3581 2.0548 1.7872 2.0919 2.1935 2.2708 2.2141 2.1234 1.9662 1.7940 15.1356 15.2749 15.5781 15.9335 16.2421 15.8280 1.2664 1.5412 2.2050 2.0091 1.3183 "PC(20:5(5Z_8Z_11Z_14Z_17Z)/20:4(5Z_8Z_11Z_14Z))" 0.7085 0.8276 0.8916 1.0741 0.8933 1.1962 1.5982 1.3800 1.0299 1.1039 7.8787 7.8561 7.9514 7.8164 7.7584 7.6014 0.6294 0.5799 1.0309 0.8531 0.6714 PC(2:0/O-18:0)[U] 0.0792 0.1293 0.0938 0.0856 0.0829 0.1266 0.1414 0.1345 0.1411 0.1850 0.8137 0.7948 0.8529 0.8937 0.9079 0.8821 0.1098 0.0642 0.0998 0.1125 0.0999 PC(21:0/26:0)[U] 0.0008 0.0011 0.0009 0.0010 0.0011 0.0012 0.0016 0.0018 0.0013 0.0011 0.0085 0.0083 0.0086 0.0078 0.0082 0.0085 0.0007 0.0008 0.0011 0.0011 0.0008 "PC(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/0:0)" 0.1667 0.2888 0.2442 0.2176 0.3107 0.2570 0.3067 0.2583 0.3490 0.2239 1.6702 1.6598 1.7516 1.7776 1.9009 1.7949 0.1061 0.1187 0.2136 0.2573 0.1591 PC(24:0/P-18:0) 0.0009 0.0011 0.0013 0.0017 0.0013 0.0014 0.0020 0.0024 0.0019 0.0015 0.0082 0.0103 0.0080 0.0105 0.0098 0.0114 0.0006 0.0010 0.0011 0.0017 0.0012 PC(O-12:0/2:0)[U] 0.0241 0.0625 0.0448 0.0720 0.0822 0.0410 0.0561 0.0555 0.0825 0.0374 0.3318 0.3386 0.3453 0.3697 0.3795 0.3711 0.0182 0.0346 0.0219 0.0706 0.0487 PC(O-12:0/O-1:0) 0.0977 0.1828 0.1052 0.1882 0.2301 0.1353 0.1434 0.1742 0.2086 0.1286 1.0624 1.0784 1.1102 1.1699 1.1629 1.1005 0.0695 0.0954 0.1071 0.1721 0.1207 PC(O-14:0/2:0)[U] 7.2473 11.7096 10.6022 14.7020 14.8288 13.2379 16.4504 16.2384 16.4317 12.1274 90.7981 89.4745 88.6315 90.6830 91.1169 87.3318 6.6422 7.3390 9.0371 11.0325 7.6164 PC(O-14:0/O-1:0) 0.0035 0.0077 0.0042 0.0071 0.0067 0.0062 0.0052 0.0078 0.0082 0.0046 0.0430 0.0415 0.0424 0.0447 0.0406 0.0457 0.0037 0.0032 0.0038 0.0063 0.0044 PC(O-15:0/2:0)[U] 0.1150 0.2123 0.1578 0.2514 0.3113 0.1913 0.1957 0.1965 0.2811 0.2144 1.3041 1.3414 1.4146 1.4330 1.4661 1.3790 0.0635 0.0626 0.1997 0.2151 0.1469 PC(O-16:1(9E)/2:0)[U] 2.3785 4.8267 3.8638 5.1014 4.9936 3.2563 5.2008 5.1691 5.4568 2.7450 25.6427 26.8553 25.1252 28.0384 28.4857 26.7655 1.3273 2.1856 3.2175 4.4513 2.2677 "PC(O-16:2(9E_10E)/0:0)[U]" 0.1867 0.3088 0.2820 0.4270 0.4222 0.3450 0.4564 0.4620 0.4913 0.3293 2.3590 2.3931 2.3346 2.5013 2.4751 2.2811 0.1719 0.1943 0.2347 0.3379 0.2117 PC(O-18:0/O-2:1(1E)) 0.0003 0.0009 0.0005 0.0008 0.0011 0.0009 0.0008 0.0007 0.0010 0.0007 0.0057 0.0054 0.0053 0.0049 0.0049 0.0057 0.0003 0.0005 0.0006 0.0008 0.0004 PC(O-18:1(9E)/0:0)[S] 0.0173 0.0430 0.0278 0.0647 0.0477 0.0529 0.0534 0.0581 0.0528 0.0667 0.2802 0.2855 0.3003 0.3032 0.3125 0.3032 0.0159 0.0337 0.0365 0.0458 0.0251 "PC(O-18:2(9Z_12Z)/0:0)[U]" 0.1227 0.1633 0.1554 0.2071 0.2539 0.1766 0.2325 0.2132 0.2359 0.1685 1.2257 1.2233 1.2599 1.2703 1.2398 1.2495 0.0799 0.0890 0.1382 0.1383 0.1014 PC(P-17:0/0:0) 0.0010 0.0030 0.0018 0.0018 0.0017 0.0032 0.0021 0.0020 0.0029 0.0020 0.0156 0.0154 0.0155 0.0153 0.0171 0.0149 0.0019 0.0011 0.0018 0.0014 0.0010 PE(16:0/18:1(9Z))-15-isoLG lactam 0.0241 0.0411 0.0309 0.0681 0.0960 0.0406 0.0442 0.0298 0.0725 0.0377 0.2459 0.2410 0.2723 0.2587 0.2683 0.2944 0.0114 0.0134 0.0237 0.0257 0.0234 "PE(16:1(9Z)/22:4(7Z_10Z_13Z_16Z))" 0.0470 0.0794 0.0535 0.0711 0.0796 0.0916 0.0795 0.1146 0.1000 0.0790 0.6492 0.6116 0.6874 0.6464 0.6183 0.6309 0.0712 0.0630 0.0843 0.1257 0.0494 "PE(16:1(9Z)/22:5(7Z_10Z_13Z_16Z_19Z))" 0.0111 0.0238 0.0161 0.0185 0.0171 0.0272 0.0306 0.0317 0.0204 0.0234 0.2032 0.2054 0.2202 0.2182 0.2155 0.2125 0.0198 0.0157 0.0200 0.0199 0.0170 PE(18:0/14:1(9Z)) 0.0010 0.0012 0.0012 0.0012 0.0015 0.0014 0.0014 0.0020 0.0014 0.0014 0.0102 0.0115 0.0107 0.0101 0.0101 0.0090 0.0014 0.0010 0.0013 0.0014 0.0009 PE(18:1(9Z)/0:0) 0.0464 0.0803 0.0488 0.0723 0.0882 0.0682 0.0625 0.0736 0.0824 0.0632 0.4864 0.4956 0.5361 0.5258 0.5591 0.5507 0.0366 0.0461 0.0550 0.0748 0.0523 "PE(18:3(6Z_9Z_12Z)/0:0)" 0.0395 0.0651 0.0460 0.0599 0.0722 0.0614 0.0560 0.0557 0.0654 0.0634 0.4305 0.4434 0.4627 0.4709 0.4821 0.4615 0.0412 0.0459 0.0578 0.0645 0.0465 "PE(18:3(6Z_9Z_12Z)/P-18:0)" 0.0014 0.0022 0.0020 0.0026 0.0020 0.0043 0.0036 0.0022 0.0026 0.0029 0.0237 0.0248 0.0212 0.0201 0.0190 0.0221 0.0018 0.0027 0.0030 0.0024 0.0011 "PE(18:4(6Z_9Z_12Z_15Z)/20:4(8Z_11Z_14Z_17Z))" 0.0059 0.0110 0.0071 0.0091 0.0094 0.0142 0.0123 0.0125 0.0092 0.0117 0.1046 0.1042 0.1009 0.1022 0.1010 0.1080 0.0147 0.0113 0.0140 0.0141 0.0075 PE(20:1(11Z)/0:0) 0.0220 0.0432 0.0256 0.0411 0.0406 0.0352 0.0360 0.0348 0.0460 0.0276 0.2404 0.2480 0.2479 0.2455 0.2478 0.2591 0.0222 0.0192 0.0240 0.0356 0.0252 "PE(20:3(5Z_8Z_11Z)/14:0)" 0.0011 0.0027 0.0015 0.0016 0.0018 0.0016 0.0020 0.0017 0.0013 0.0015 0.0191 0.0209 0.0202 0.0176 0.0199 0.0194 0.0031 0.0034 0.0029 0.0040 0.0022 "PE(20:4(5Z_8Z_11Z_14Z)/0:0)" 0.0527 0.0915 0.0838 0.1067 0.0880 0.0897 0.1018 0.1001 0.1086 0.0734 0.6330 0.6349 0.6097 0.6351 0.6175 0.6237 0.0534 0.0551 0.0763 0.0918 0.0565 "PE(20:5(5Z_8Z_11Z_14Z_17Z)/18:4(6Z_9Z_12Z_15Z))" 0.0033 0.0055 0.0031 0.0036 0.0064 0.0055 0.0033 0.0030 0.0029 0.0052 0.0519 0.0546 0.0526 0.0556 0.0527 0.0495 0.0081 0.0160 0.0064 0.0087 0.0048 "PE(22:5(4Z_7Z_10Z_13Z_16Z)/15:0)" 0.0168 0.0241 0.0249 0.0284 0.0227 0.0333 0.0381 0.0335 0.0353 0.0259 0.2130 0.2179 0.2210 0.2286 0.2313 0.2255 0.0200 0.0250 0.0161 0.0318 0.0293 "PE(22:5(4Z_7Z_10Z_13Z_16Z)/22:5(7Z_10Z_13Z_16Z_19Z))" 0.0110 0.0110 0.0097 0.0091 0.0122 0.0167 0.0162 0.0101 0.0137 0.0154 0.1064 0.1196 0.0961 0.0962 0.0950 0.0954 0.0071 0.0066 0.0151 0.0106 0.0075 "PE(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/0:0)" 0.6064 1.2393 0.7053 0.9537 1.3345 1.0391 0.9809 0.8332 1.2373 0.9491 6.7190 6.8203 6.5431 7.0772 7.2430 6.7172 0.4678 0.5481 0.9181 1.1132 0.7347 "PE-NMe(18:4(6Z_9Z_12Z_15Z)/18:4(6Z_9Z_12Z_15Z))" 0.0023 0.0026 0.0028 0.0037 0.0032 0.0035 0.0060 0.0054 0.0032 0.0033 0.0269 0.0274 0.0247 0.0248 0.0244 0.0230 0.0019 0.0021 0.0035 0.0032 0.0025 PE(P-16:0/14:1(9Z)) 0.0014 0.0027 0.0015 0.0017 0.0025 0.0007 0.0011 0.0006 0.0011 0.0009 0.0130 0.0196 0.0162 0.0110 0.0132 0.0168 0.0012 0.0010 0.0014 0.0018 0.0008 PG(14:1(9Z)/14:1(9Z)) 0.0005 0.0010 0.0005 0.0009 0.0010 0.0008 0.0010 0.0013 0.0012 0.0005 0.0043 0.0053 0.0052 0.0059 0.0054 0.0054 0.0002 0.0003 0.0004 0.0008 0.0005 PG(16:0/0:0)[U] 0.0017 0.0045 0.0059 0.0098 0.0080 0.0039 0.0067 0.0085 0.0130 0.0057 0.0231 0.0237 0.0334 0.0388 0.0470 0.0455 0.0017 0.0024 0.0026 0.0058 0.0062 "PG(16:1(9Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.0300 0.0440 0.0410 0.0374 0.0429 0.0542 0.0458 0.0416 0.0468 0.0586 0.3280 0.3267 0.3355 0.3393 0.3508 0.3364 0.0299 0.0293 0.0526 0.0427 0.0276 "PG(18:3(6Z_9Z_12Z)/0:0)" 0.0015 0.0036 0.0054 0.0090 0.0065 0.0041 0.0069 0.0077 0.0121 0.0054 0.0176 0.0222 0.0303 0.0334 0.0414 0.0444 0.0015 0.0019 0.0024 0.0050 0.0059 "PG(20:4(5Z_8Z_11Z_14Z)/0:0)" 0.0016 0.0047 0.0034 0.0059 0.0052 0.0039 0.0069 0.0097 0.0090 0.0025 0.0186 0.0206 0.0241 0.0301 0.0383 0.0390 0.0012 0.0022 0.0022 0.0066 0.0043 "PG(20:5(5Z_8Z_11Z_14Z_17Z)/0:0)" 0.0046 0.0095 0.0071 0.0136 0.0121 0.0099 0.0120 0.0064 0.0176 0.0101 0.0566 0.0602 0.0593 0.0620 0.0643 0.0662 0.0029 0.0051 0.0054 0.0088 0.0089 "PG(22:4(7Z_10Z_13Z_16Z)/0:0)" 0.0082 0.0112 0.0111 0.0133 0.0120 0.0104 0.0143 0.0138 0.0142 0.0086 0.0796 0.0821 0.0682 0.0756 0.0907 0.0795 0.0058 0.0075 0.0099 0.0105 0.0069 "PG(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/0:0)" 0.0027 0.0030 0.0027 0.0044 0.0025 0.0039 0.0046 0.0047 0.0044 0.0033 0.0245 0.0229 0.0242 0.0252 0.0274 0.0281 0.0015 0.0031 0.0034 0.0049 0.0017 "PG(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/20:4(8Z_11Z_14Z_17Z))" 0.0191 0.0586 0.0576 0.0551 0.0588 0.0550 0.0527 0.0472 0.0545 0.0456 0.3385 0.3168 0.3643 0.3406 0.3542 0.3133 0.0227 0.0315 0.0574 0.0515 0.0215 "PG(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.0061 0.0195 0.0192 0.0184 0.0181 0.0208 0.0152 0.0133 0.0189 0.0149 0.1154 0.1080 0.1233 0.1025 0.1174 0.1110 0.0082 0.0113 0.0171 0.0148 0.0081 PGA2 methyl ester 0.0002 0.0010 0.0007 0.0014 0.0006 0.0011 0.0007 0.0013 0.0021 0.0006 0.0064 0.0064 0.0064 0.0058 0.0061 0.0065 0.0002 0.0001 0.0006 0.0029 0.0003 PGF2alpha isopropyl ester 0.0146 0.0241 0.0197 0.0195 0.0227 0.0214 0.0258 0.0269 0.0207 0.0207 0.1592 0.1603 0.1683 0.1649 0.1656 0.1582 0.0143 0.0145 0.0242 0.0214 0.0125 PGH2-EA 0.0013 0.0020 0.0019 0.0019 0.0021 0.0020 0.0025 0.0023 0.0020 0.0018 0.0147 0.0147 0.0147 0.0153 0.0145 0.0150 0.0015 0.0013 0.0021 0.0017 0.0012 PG(P-20:0/14:1(9Z)) 0.0020 0.0024 0.0020 0.0024 0.0022 0.0029 0.0026 0.0026 0.0027 0.0025 0.0176 0.0191 0.0190 0.0175 0.0216 0.0195 0.0030 0.0021 0.0027 0.0025 0.0016 "PGP(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/20:2(11Z_14Z))" 0.0018 0.0020 0.0021 0.0027 0.0029 0.0032 0.0032 0.0028 0.0026 0.0029 0.0209 0.0210 0.0201 0.0189 0.0200 0.0207 0.0019 0.0019 0.0025 0.0026 0.0015 Phe His Arg 0.0522 0.0727 0.0722 0.0902 0.0887 0.0904 0.1032 0.1063 0.1008 0.0882 0.5882 0.5927 0.6125 0.6266 0.6323 0.6130 0.0501 0.0543 0.0707 0.0767 0.0506 Phe His Glu 0.0037 0.0061 0.0046 0.0058 0.0052 0.0061 0.0055 0.0050 0.0070 0.0062 0.0302 0.0325 0.0347 0.0378 0.0393 0.0404 0.0032 0.0028 0.0040 0.0050 0.0031 Phe Met Arg 0.0134 0.0200 0.0143 0.0201 0.0237 0.0195 0.0182 0.0196 0.0222 0.0198 0.1421 0.1435 0.1439 0.1536 0.1518 0.1411 0.0118 0.0135 0.0170 0.0210 0.0144 Phenylephrine 3-O-glucuronide 0.0034 0.0045 0.0038 0.0040 0.0051 0.0057 0.0053 0.0049 0.0056 0.0052 0.0332 0.0348 0.0342 0.0360 0.0397 0.0422 0.0072 0.0034 0.0044 0.0045 0.0031 Phe-Phe-OH 0.0008 0.0012 0.0010 0.0012 0.0013 0.0009 0.0013 0.0024 0.0012 0.0008 0.0080 0.0088 0.0083 0.0096 0.0071 0.0082 0.0005 0.0006 0.0007 0.0008 0.0005 Phe Phe Tyr 0.0038 0.0042 0.0057 0.0056 0.0047 0.0074 0.0074 0.0060 0.0061 0.0056 0.0440 0.0388 0.0410 0.0426 0.0416 0.0369 0.0048 0.0046 0.0050 0.0052 0.0032 Phe Ser Trp 0.0031 0.0043 0.0031 0.0041 0.0040 0.0042 0.0039 0.0047 0.0044 0.0043 0.0263 0.0269 0.0261 0.0248 0.0274 0.0258 0.0026 0.0024 0.0032 0.0037 0.0018 Phosphonoacetaldehyde;2-Phosphonoacetaldehyde;2-Oxoethylphosphonate 0.0017 0.0036 0.0029 0.0037 0.0038 0.0032 0.0038 0.0040 0.0047 0.0025 0.0218 0.0235 0.0217 0.0225 0.0234 0.0235 0.0015 0.0020 0.0021 0.0030 0.0023 Phytanol 0.0270 0.0326 0.0288 0.0307 0.0382 0.0361 0.0369 0.0311 0.0382 0.0363 0.2496 0.2587 0.2632 0.2710 0.2722 0.2656 0.0260 0.0275 0.0327 0.0313 0.0240 PI(12:0/13:0) 0.0017 0.0029 0.0013 0.0020 0.0035 0.0007 0.0007 0.0016 0.0010 0.0014 0.0135 0.0141 0.0116 0.0133 0.0154 0.0136 0.0022 0.0025 0.0043 0.0019 0.0008 "PI(17:1(9Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.0309 0.0409 0.0409 0.0543 0.0446 0.0621 0.0691 0.0594 0.0555 0.0513 0.3601 0.3687 0.3760 0.3937 0.3992 0.3822 0.0343 0.0471 0.0481 0.0484 0.0343 PI(18:0/0:0) 0.0729 0.1133 0.1143 0.1515 0.1487 0.1459 0.1757 0.0936 0.1534 0.1112 0.7747 0.7257 0.8114 0.8209 0.8907 0.8380 0.0598 0.0648 0.1011 0.1009 0.0775 "PI(18:3(9Z_12Z_15Z)/0:0)" 0.0016 0.0025 0.0017 0.0025 0.0022 0.0026 0.0026 0.0023 0.0021 0.0016 0.0186 0.0196 0.0185 0.0161 0.0147 0.0174 0.0011 0.0017 0.0019 0.0019 0.0013 "PI(18:4(6Z_9Z_12Z_15Z)/19:1(9Z))" 0.0085 0.0110 0.0104 0.0164 0.0116 0.0169 0.0208 0.0188 0.0145 0.0160 0.1035 0.1123 0.1102 0.1171 0.1118 0.1154 0.0088 0.0095 0.0174 0.0149 0.0083 "PI(19:0/20:5(5Z_8Z_11Z_14Z_17Z))" 0.0212 0.0166 0.0265 0.0318 0.0226 0.0393 0.0480 0.0438 0.0359 0.0385 0.2166 0.2373 0.2536 0.2413 0.2412 0.2500 0.0205 0.0127 0.0271 0.0195 0.0212 "PI(19:0/22:2(13Z_16Z))" 0.0004 0.0008 0.0006 0.0008 0.0009 0.0006 0.0007 0.0007 0.0008 0.0007 0.0054 0.0060 0.0061 0.0052 0.0052 0.0046 0.0005 0.0006 0.0006 0.0007 0.0005 "PI(20:4(5Z_8Z_11Z_14Z)/0:0)" 0.0250 0.0405 0.0295 0.0367 0.0379 0.0368 0.0533 0.0530 0.0399 0.0304 0.2878 0.2892 0.2680 0.2682 0.2603 0.2645 0.0188 0.0211 0.0303 0.0324 0.0172 "PI(22:0/20:2(11Z_14Z))" 0.0021 0.0034 0.0026 0.0034 0.0035 0.0028 0.0035 0.0061 0.0033 0.0018 0.0292 0.0273 0.0234 0.0238 0.0211 0.0212 0.0013 0.0016 0.0023 0.0026 0.0016 "PI(22:0/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.0060 0.0108 0.0091 0.0125 0.0137 0.0119 0.0122 0.0121 0.0139 0.0118 0.0783 0.0788 0.0842 0.0851 0.0914 0.0843 0.0065 0.0070 0.0083 0.0109 0.0075 "PI(22:1(11Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.0008 0.0011 0.0012 0.0016 0.0016 0.0010 0.0015 0.0016 0.0015 0.0013 0.0087 0.0092 0.0089 0.0104 0.0114 0.0113 0.0009 0.0008 0.0012 0.0011 0.0008 "PI(22:4(7Z_10Z_13Z_16Z)/0:0)" 0.0028 0.0056 0.0038 0.0078 0.0070 0.0053 0.0081 0.0032 0.0091 0.0020 0.0269 0.0273 0.0259 0.0283 0.0306 0.0283 0.0013 0.0017 0.0017 0.0035 0.0034 "PI(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/0:0)" 0.0199 0.0363 0.0247 0.0353 0.0351 0.0299 0.0518 0.0414 0.0542 0.0179 0.2034 0.2067 0.2193 0.2200 0.2319 0.2329 0.0105 0.0118 0.0122 0.0264 0.0217 PI-Cer(t20:0/22:0(2OH)) 0.0014 0.0022 0.0018 0.0019 0.0023 0.0015 0.0023 0.0037 0.0022 0.0011 0.0167 0.0161 0.0143 0.0137 0.0127 0.0142 0.0007 0.0010 0.0014 0.0016 0.0010 PIM1(17:0/18:0) 0.0033 0.0056 0.0046 0.0056 0.0057 0.0043 0.0060 0.0088 0.0061 0.0031 0.0456 0.0429 0.0401 0.0391 0.0336 0.0417 0.0017 0.0026 0.0038 0.0043 0.0025 PIM1(18:1(9Z)/18:1(9Z)) 0.0037 0.0062 0.0043 0.0062 0.0050 0.0065 0.0056 0.0070 0.0082 0.0053 0.0481 0.0393 0.0376 0.0420 0.0367 0.0360 0.0029 0.0032 0.0041 0.0051 0.0036 "PIM1(18:2(9Z_12Z)/18:1(9Z))" 0.0181 0.0263 0.0211 0.0216 0.0224 0.0362 0.0282 0.0274 0.0230 0.0283 0.2363 0.1953 0.1962 0.1544 0.1722 0.1697 0.0184 0.0158 0.0200 0.0201 0.0116 PIM2(16:0/14:0) 0.0089 0.0179 0.0137 0.0173 0.0165 0.0132 0.0186 0.0166 0.0200 0.0105 0.0877 0.0947 0.1022 0.1035 0.1057 0.1084 0.0040 0.0065 0.0120 0.0141 0.0087 "PIM2(16:0/16:2(9Z_12Z))" 0.0037 0.0072 0.0059 0.0059 0.0085 0.0061 0.0073 0.0069 0.0090 0.0062 0.0429 0.0432 0.0458 0.0477 0.0457 0.0416 0.0020 0.0032 0.0062 0.0062 0.0041 "PIM2(18:0/16:2(9Z_12Z))" 0.0020 0.0035 0.0025 0.0019 0.0035 0.0030 0.0037 0.0027 0.0041 0.0024 0.0179 0.0168 0.0192 0.0189 0.0199 0.0179 0.0010 0.0011 0.0023 0.0028 0.0020 "PIM2(19:1(9Z)/16:2(9Z_12Z))" 0.0019 0.0023 0.0018 0.0024 0.0021 0.0025 0.0026 0.0022 0.0025 0.0021 0.0170 0.0166 0.0158 0.0142 0.0141 0.0161 0.0011 0.0013 0.0021 0.0020 0.0014 "PIM2(19:2(9Z_12Z)/18:1(9Z))" 0.0007 0.0008 0.0006 0.0008 0.0007 0.0009 0.0010 0.0009 0.0009 0.0009 0.0060 0.0056 0.0064 0.0059 0.0065 0.0064 0.0005 0.0007 0.0008 0.0008 0.0006 Pinolenic Acid 0.0009 0.0016 0.0012 0.0016 0.0016 0.0012 0.0016 0.0015 0.0015 0.0012 0.0113 0.0098 0.0119 0.0120 0.0080 0.0102 0.0010 0.0008 0.0014 0.0014 0.0007 PIP(18:1(9Z)/18:0) 0.0355 0.0410 0.0426 0.0359 0.0377 0.0456 0.0511 0.0349 0.0450 0.0482 0.3106 0.3098 0.3136 0.3286 0.3341 0.3238 0.0320 0.0227 0.0433 0.0343 0.0262 "PIP(18:3(6Z_9Z_12Z)/18:1(11Z))" 0.0037 0.0033 0.0049 0.0060 0.0050 0.0076 0.0103 0.0097 0.0062 0.0069 0.0436 0.0561 0.0449 0.0435 0.0380 0.0372 0.0034 0.0025 0.0043 0.0033 0.0044 "PIP(20:3(8Z_11Z_14Z)/16:0)" 0.0013 0.0030 0.0015 0.0024 0.0030 0.0024 0.0018 0.0018 0.0025 0.0019 0.0189 0.0173 0.0172 0.0171 0.0162 0.0166 0.0014 0.0017 0.0018 0.0022 0.0016 "PIP2(18:0/16:2(9Z_12Z))" 0.0022 0.0027 0.0025 0.0030 0.0030 0.0043 0.0040 0.0037 0.0028 0.0027 0.0206 0.0260 0.0241 0.0232 0.0278 0.0232 0.0019 0.0022 0.0034 0.0031 0.0019 PIP3(16:0/18:1(9Z)) 0.0022 0.0029 0.0023 0.0026 0.0027 0.0031 0.0035 0.0030 0.0027 0.0026 0.0246 0.0221 0.0234 0.0227 0.0197 0.0211 0.0022 0.0024 0.0029 0.0030 0.0019 Pipercyclobutanamide B 0.0017 0.0026 0.0017 0.0020 0.0023 0.0025 0.0024 0.0025 0.0023 0.0023 0.0161 0.0179 0.0210 0.0154 0.0171 0.0156 0.0016 0.0016 0.0024 0.0028 0.0013 Pitheduloside A 0.0249 0.0373 0.0308 0.0347 0.0405 0.0405 0.0421 0.0372 0.0395 0.0358 0.2668 0.2731 0.2768 0.2846 0.2927 0.2824 0.0267 0.0379 0.0357 0.0394 0.0236 Polyporusterone A 0.0482 0.0818 0.0730 0.1094 0.1079 0.0887 0.1171 0.1189 0.1260 0.0844 0.6127 0.6201 0.6003 0.6432 0.6298 0.5904 0.0446 0.0505 0.0608 0.0887 0.0541 Progesterone 3-PEG11-biotin 0.0005 0.0006 0.0005 0.0006 0.0006 0.0007 0.0010 0.0009 0.0007 0.0006 0.0039 0.0043 0.0047 0.0040 0.0048 0.0049 0.0003 0.0004 0.0006 0.0006 0.0004 Pro Gln Pro 0.0023 0.0041 0.0028 0.0041 0.0052 0.0021 0.0039 0.0043 0.0038 0.0022 0.0231 0.0242 0.0243 0.0248 0.0269 0.0242 0.0011 0.0043 0.0019 0.0043 0.0035 Prolyl-Asparagine 0.0006 0.0010 0.0009 0.0008 0.0013 0.0009 0.0014 0.0014 0.0011 0.0010 0.0075 0.0072 0.0074 0.0081 0.0086 0.0084 0.0007 0.0007 0.0011 0.0012 0.0008 Pro Phe Phe 0.0006 0.0008 0.0008 0.0009 0.0011 0.0009 0.0008 0.0009 0.0008 0.0012 0.0068 0.0070 0.0061 0.0072 0.0076 0.0058 0.0007 0.0007 0.0008 0.0010 0.0006 Prostaglandin G2 2-glyceryl Ester 0.0009 0.0014 0.0012 0.0013 0.0012 0.0015 0.0014 0.0018 0.0013 0.0013 0.0098 0.0112 0.0113 0.0110 0.0094 0.0116 0.0010 0.0009 0.0014 0.0012 0.0007 Pro Thr Phe 0.0026 0.0054 0.0037 0.0042 0.0045 0.0051 0.0048 0.0047 0.0059 0.0032 0.0350 0.0334 0.0292 0.0283 0.0284 0.0277 0.0022 0.0027 0.0037 0.0048 0.0027 PS(18:0/15:0) 0.0036 0.0057 0.0055 0.0052 0.0066 0.0078 0.0069 0.0072 0.0059 0.0060 0.0571 0.0532 0.0504 0.0527 0.0574 0.0581 0.0061 0.0062 0.0077 0.0063 0.0041 PS(20:1(11Z)/0:0) 0.0037 0.0075 0.0062 0.0056 0.0064 0.0042 0.0071 0.0055 0.0079 0.0045 0.0378 0.0391 0.0404 0.0362 0.0434 0.0354 0.0019 0.0030 0.0048 0.0071 0.0035 "PS(20:3(5Z_8Z_11Z)/20:1(11Z))" 0.0049 0.0101 0.0061 0.0043 0.0064 0.0053 0.0082 0.0066 0.0080 0.0058 0.0351 0.0378 0.0392 0.0347 0.0471 0.0408 0.0026 0.0038 0.0067 0.0077 0.0035 "PS(22:4(7Z_10Z_13Z_16Z)/0:0)" 0.0022 0.0029 0.0027 0.0024 0.0038 0.0019 0.0028 0.0021 0.0034 0.0020 0.0164 0.0164 0.0144 0.0163 0.0161 0.0153 0.0009 0.0010 0.0018 0.0023 0.0010 "PS(22:4(7Z_10Z_13Z_16Z)/17:2(9Z_12Z))" 0.0164 0.0347 0.0303 0.0314 0.0355 0.0339 0.0260 0.0219 0.0309 0.0239 0.1954 0.1937 0.1945 0.2021 0.2064 0.1958 0.0152 0.0193 0.0274 0.0256 0.0136 "PS(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/19:1(9Z))" 0.0218 0.0265 0.0258 0.0373 0.0247 0.0393 0.0490 0.0429 0.0369 0.0372 0.2536 0.2559 0.2604 0.2491 0.2608 0.2573 0.0220 0.0225 0.0390 0.0346 0.0192 "PS(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/20:3(8Z_11Z_14Z))" 0.0017 0.0028 0.0016 0.0020 0.0027 0.0022 0.0029 0.0035 0.0024 0.0024 0.0171 0.0176 0.0197 0.0157 0.0188 0.0222 0.0020 0.0015 0.0021 0.0021 0.0014 PS(8:0/8:0) 0.0017 0.0040 0.0023 0.0041 0.0044 0.0029 0.0034 0.0031 0.0044 0.0028 0.0265 0.0245 0.0219 0.0249 0.0257 0.0212 0.0017 0.0018 0.0030 0.0049 0.0027 "PS(MonoMe(13_5)/DiMe(9_5))" 0.0010 0.0022 0.0012 0.0022 0.0026 0.0017 0.0015 0.0016 0.0023 0.0018 0.0136 0.0130 0.0138 0.0130 0.0132 0.0139 0.0010 0.0012 0.0012 0.0020 0.0016 PS(O-18:0/0:0) 0.0020 0.0035 0.0037 0.0046 0.0038 0.0034 0.0039 0.0057 0.0055 0.0036 0.0251 0.0243 0.0261 0.0244 0.0255 0.0265 0.0013 0.0024 0.0028 0.0041 0.0029 "PS(O-18:0/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.0406 0.0699 0.0376 0.0391 0.0546 0.0342 0.0505 0.0681 0.0553 0.0461 0.2611 0.2799 0.2955 0.3189 0.3447 0.3135 0.0213 0.0284 0.0460 0.0468 0.0265 Ptaerochromenol 0.0016 0.0011 0.0009 0.0010 0.0027 0.0014 0.0028 0.0031 0.0020 0.0010 0.0108 0.0102 0.0089 0.0105 0.0095 0.0096 0.0006 0.0007 0.0009 0.0015 0.0005 Pteroside A 0.0014 0.0023 0.0019 0.0023 0.0022 0.0024 0.0029 0.0027 0.0026 0.0021 0.0183 0.0160 0.0153 0.0172 0.0162 0.0155 0.0010 0.0016 0.0020 0.0023 0.0009 Pyroglutamic acid 0.0373 0.0283 0.0362 0.0407 0.0370 0.0496 0.0626 0.0485 0.0457 0.0470 0.3160 0.3340 0.3228 0.3089 0.3348 0.3228 0.0245 0.0357 0.0397 0.0465 0.0265 Pyro-L-glutaminyl-L-glutamine 0.0333 0.0211 0.0177 0.0192 0.0428 0.0351 0.0517 0.0540 0.0331 0.0198 0.2137 0.2110 0.2029 0.2042 0.2110 0.2044 0.0137 0.0181 0.0173 0.0253 0.0083 Retinol 0.0048 0.0078 0.0063 0.0080 0.0080 0.0064 0.0116 0.0116 0.0089 0.0063 0.0515 0.0518 0.0506 0.0538 0.0540 0.0518 0.0034 0.0035 0.0061 0.0074 0.0036 Ribose-1-arsenate 0.0010 0.0015 0.0014 0.0016 0.0018 0.0016 0.0021 0.0025 0.0017 0.0016 0.0143 0.0167 0.0126 0.0132 0.0134 0.0117 0.0011 0.0014 0.0018 0.0019 0.0011 Ricinoleic Acid methyl ester 0.0820 0.1485 0.1035 0.1519 0.1810 0.1311 0.1305 0.1270 0.1614 0.1311 0.9830 0.9841 0.9757 1.0434 1.0213 0.9766 0.0823 0.0977 0.1161 0.1503 0.1130 Safingol ( L-threo-sphinganine) 0.0052 0.0072 0.0067 0.0071 0.0080 0.0083 0.0087 0.0083 0.0084 0.0077 0.0561 0.0559 0.0553 0.0575 0.0588 0.0584 0.0056 0.0052 0.0073 0.0074 0.0049 Ser Leu Lys 0.0014 0.0039 0.0022 0.0027 0.0024 0.0018 0.0024 0.0126 0.0037 0.0012 0.0256 0.0242 0.0223 0.0210 0.0206 0.0213 0.0011 0.0011 0.0018 0.0025 0.0014 Ser Thr Thr 0.0200 0.0260 0.0222 0.0238 0.0246 0.0280 0.0378 0.0365 0.0253 0.0265 0.1968 0.1955 0.2005 0.2063 0.2126 0.2015 0.0174 0.0153 0.0279 0.0234 0.0122 SM(d16:1/18:1) 0.0029 0.0039 0.0037 0.0044 0.0053 0.0060 0.0066 0.0070 0.0058 0.0060 0.0303 0.0350 0.0360 0.0358 0.0389 0.0358 0.0035 0.0025 0.0044 0.0037 0.0031 SM(d17:1/24:0) 0.0008 0.0010 0.0008 0.0009 0.0009 0.0011 0.0016 0.0015 0.0012 0.0010 0.0088 0.0099 0.0093 0.0073 0.0081 0.0098 0.0010 0.0007 0.0009 0.0010 0.0007 SM(d17:1/26:1) 0.0005 0.0005 0.0005 0.0008 0.0006 0.0008 0.0011 0.0009 0.0009 0.0007 0.0088 0.0087 0.0096 0.0085 0.0081 0.0066 0.0013 0.0005 0.0006 0.0005 0.0005 SM(d18:1/23:0) 0.0016 0.0016 0.0015 0.0020 0.0019 0.0023 0.0031 0.0033 0.0022 0.0024 0.0186 0.0144 0.0284 0.0295 0.0120 0.0114 0.0022 0.0013 0.0019 0.0020 0.0014 SM(d18:1/25:0) 0.0036 0.0036 0.0044 0.0057 0.0045 0.0051 0.0087 0.0092 0.0071 0.0052 0.0321 0.0342 0.0335 0.0360 0.0373 0.0360 0.0022 0.0039 0.0048 0.0065 0.0042 SM(d18:1/26:0) 0.0005 0.0005 0.0005 0.0005 0.0004 0.0006 0.0010 0.0010 0.0007 0.0005 0.0035 0.0047 0.0038 0.0036 0.0039 0.0033 0.0003 0.0004 0.0006 0.0006 0.0004 Spermine 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0009 0.0010 0.0010 0.0011 0.0008 0.0007 0.0001 0.0001 0.0001 0.0001 0.0001 Staurosporine;STS 0.0037 0.0044 0.0043 0.0042 0.0055 0.0053 0.0052 0.0067 0.0055 0.0117 0.0307 0.0383 0.0349 0.0351 0.0390 0.0386 0.0038 0.0042 0.0048 0.0044 0.0034 Stearamide 0.0073 0.0116 0.0100 0.0108 0.0125 0.0135 0.0118 0.0126 0.0129 0.0099 0.0814 0.0857 0.0857 0.0855 0.0858 0.0868 0.0081 0.0072 0.0104 0.0103 0.0068 Stearoylcarnitine 0.0025 0.0035 0.0024 0.0033 0.0028 0.0031 0.0053 0.0034 0.0054 0.0024 0.0212 0.0221 0.0197 0.0226 0.0227 0.0219 0.0015 0.0011 0.0025 0.0038 0.0020 Succinic acid semialdehyde 0.0023 0.0030 0.0024 0.0055 0.0040 0.0034 0.0050 0.0052 0.0045 0.0033 0.0208 0.0251 0.0231 0.0256 0.0238 0.0235 0.0021 0.0013 0.0020 0.0032 0.0019 Suillin 0.0027 0.0043 0.0043 0.0047 0.0046 0.0054 0.0059 0.0092 0.0046 0.0041 0.0344 0.0352 0.0367 0.0364 0.0352 0.0350 0.0038 0.0029 0.0044 0.0044 0.0028 TG(14:0/o-18:0/20:2n6) 0.0008 0.0015 0.0014 0.0017 0.0017 0.0018 0.0022 0.0021 0.0021 0.0015 0.0126 0.0133 0.0126 0.0132 0.0128 0.0119 0.0011 0.0014 0.0016 0.0016 0.0011 TG(15:0/20:0/15:0) 0.0017 0.0019 0.0020 0.0028 0.0023 0.0023 0.0042 0.0048 0.0035 0.0030 0.0170 0.0154 0.0161 0.0205 0.0220 0.0202 0.0011 0.0016 0.0022 0.0031 0.0020 "TG(15:0/20:5(5Z_8Z_11Z_14Z_17Z)/22:5(7Z_10Z_13Z_16Z_19Z))" 0.0007 0.0008 0.0008 0.0013 0.0012 0.0012 0.0025 0.0022 0.0012 0.0011 0.0080 0.0084 0.0100 0.0077 0.0076 0.0069 0.0007 0.0007 0.0012 0.0013 0.0008 TG(18:0/14:1(9Z)/18:0) 0.0013 0.0010 0.0011 0.0020 0.0014 0.0023 0.0026 0.0022 0.0024 0.0019 0.0286 0.0336 0.0311 0.0269 0.0219 0.0232 0.0027 0.0009 0.0010 0.0013 0.0010 TG(18:0/20:3n6/18:0) 0.0004 0.0004 0.0004 0.0005 0.0004 0.0006 0.0009 0.0008 0.0008 0.0005 0.0042 0.0043 0.0035 0.0032 0.0037 0.0033 0.0002 0.0003 0.0004 0.0006 0.0004 "TG(20:5(5Z_8Z_11Z_14Z_17Z)/15:0/20:5(5Z_8Z_11Z_14Z_17Z))" 0.0009 0.0010 0.0010 0.0009 0.0008 0.0011 0.0015 0.0016 0.0012 0.0013 0.0132 0.0122 0.0116 0.0093 0.0087 0.0120 0.0018 0.0008 0.0011 0.0008 0.0006 "TG(21:0/22:6(4Z_7Z_10Z_13Z_16Z_19Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))[iso3]" 0.0008 0.0013 0.0014 0.0015 0.0015 0.0016 0.0024 0.0026 0.0017 0.0015 0.0132 0.0120 0.0127 0.0137 0.0128 0.0099 0.0010 0.0012 0.0015 0.0017 0.0012 "TG(22:1(13Z)/15:0/20:4(5Z_8Z_11Z_14Z))" 0.0028 0.0047 0.0046 0.0052 0.0057 0.0059 0.0081 0.0079 0.0056 0.0053 0.0422 0.0429 0.0404 0.0373 0.0400 0.0341 0.0031 0.0039 0.0050 0.0049 0.0037 "TG(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/o-18:0/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.0004 0.0007 0.0009 0.0009 0.0007 0.0009 0.0014 0.0014 0.0011 0.0007 0.0075 0.0060 0.0081 0.0069 0.0061 0.0068 0.0005 0.0007 0.0010 0.0009 0.0005 TG(8:0/8:0/8:0) 0.0006 0.0015 0.0011 0.0015 0.0022 0.0011 0.0013 0.0012 0.0020 0.0013 0.0093 0.0084 0.0075 0.0082 0.0093 0.0074 0.0004 0.0004 0.0012 0.0014 0.0009 Thr Lys Thr 0.0170 0.0245 0.0214 0.0302 0.0304 0.0238 0.0311 0.0261 0.0312 0.0234 0.1753 0.1836 0.1782 0.1911 0.1645 0.1812 0.0154 0.0178 0.0267 0.0254 0.0140 Trihexosylceramide (d18:1/12:0) 0.0004 0.0011 0.0007 0.0007 0.0010 0.0008 0.0008 0.0011 0.0011 0.0007 0.0065 0.0065 0.0061 0.0068 0.0067 0.0065 0.0005 0.0004 0.0006 0.0009 0.0004 Trihexosylceramide (d18:1/18:0) 0.0052 0.0074 0.0052 0.0116 0.0112 0.0081 0.0075 0.0086 0.0109 0.0053 0.0451 0.0479 0.0448 0.0423 0.0440 0.0455 0.0018 0.0026 0.0047 0.0045 0.0040 Trp Gln Gln 0.0013 0.0025 0.0018 0.0024 0.0024 0.0026 0.0030 0.0030 0.0026 0.0023 0.0197 0.0202 0.0184 0.0179 0.0186 0.0187 0.0016 0.0019 0.0023 0.0023 0.0014 Trp Gln Lys 0.0021 0.0026 0.0026 0.0030 0.0032 0.0033 0.0037 0.0036 0.0037 0.0033 0.0230 0.0235 0.0235 0.0216 0.0239 0.0235 0.0017 0.0021 0.0029 0.0027 0.0019 Trp Ser Asn 0.0033 0.0048 0.0041 0.0045 0.0053 0.0054 0.0061 0.0068 0.0057 0.0048 0.0412 0.0376 0.0373 0.0399 0.0403 0.0363 0.0029 0.0037 0.0047 0.0048 0.0034 Trp Ser Ser 0.0005 0.0008 0.0007 0.0007 0.0008 0.0007 0.0008 0.0013 0.0009 0.0005 0.0068 0.0067 0.0052 0.0057 0.0055 0.0059 0.0005 0.0004 0.0007 0.0008 0.0004 Trp Val Cys 0.0007 0.0010 0.0009 0.0011 0.0011 0.0011 0.0013 0.0013 0.0011 0.0010 0.0080 0.0085 0.0080 0.0078 0.0076 0.0073 0.0007 0.0009 0.0010 0.0009 0.0007 Tumonoic Acid G 0.0016 0.0033 0.0022 0.0036 0.0039 0.0022 0.0032 0.0032 0.0036 0.0020 0.0184 0.0173 0.0186 0.0194 0.0185 0.0185 0.0009 0.0017 0.0015 0.0033 0.0022 Tumonoic Acid H 0.0179 0.0278 0.0279 0.0275 0.0314 0.0346 0.0257 0.0289 0.0325 0.0328 0.2120 0.2163 0.2173 0.2258 0.2208 0.2180 0.0262 0.0168 0.0211 0.0227 0.0158 Tumonoic Acid I 0.3421 0.5597 0.5094 0.6982 0.7032 0.6188 0.7845 0.7733 0.7823 0.5635 4.3540 4.3525 4.2073 4.2005 4.1655 4.0538 0.3193 0.3522 0.4368 0.5328 0.3531 Tyr Gln Gln 0.0185 0.0260 0.0197 0.0250 0.0245 0.0258 0.0241 0.0284 0.0274 0.0260 0.1497 0.1519 0.1549 0.1604 0.1698 0.1670 0.0166 0.0139 0.0188 0.0217 0.0123 Tyr His Gln 0.0019 0.0033 0.0028 0.0034 0.0034 0.0034 0.0035 0.0042 0.0036 0.0033 0.0273 0.0227 0.0254 0.0261 0.0253 0.0196 0.0019 0.0024 0.0030 0.0033 0.0021 Tyr Leu Tyr 0.0002 0.0006 0.0009 0.0007 0.0004 0.0008 0.0013 0.0015 0.0009 0.0007 0.0046 0.0041 0.0051 0.0052 0.0054 0.0057 0.0002 0.0003 0.0005 0.0011 0.0009 Tyr Lys Gly 0.0134 0.0161 0.0153 0.0154 0.0194 0.0210 0.0200 0.0201 0.0217 0.0201 0.1309 0.1277 0.1179 0.1376 0.1355 0.1255 0.0106 0.0101 0.0169 0.0159 0.0108 TyrMe-Leu-OH 0.0157 0.0233 0.0175 0.0242 0.0207 0.0232 0.0216 0.0198 0.0272 0.0243 0.1203 0.1283 0.1324 0.1458 0.1587 0.1564 0.0132 0.0116 0.0159 0.0194 0.0123 TyrMe-Met-OH 0.0006 0.0009 0.0008 0.0010 0.0009 0.0010 0.0011 0.0014 0.0008 0.0008 0.0082 0.0077 0.0076 0.0072 0.0070 0.0066 0.0007 0.0005 0.0010 0.0010 0.0005 Tyr Met Asn 0.0012 0.0017 0.0014 0.0015 0.0011 0.0016 0.0016 0.0020 0.0016 0.0017 0.0108 0.0111 0.0120 0.0128 0.0120 0.0117 0.0011 0.0011 0.0015 0.0015 0.0010 Tyr Thr His 0.0031 0.0050 0.0039 0.0047 0.0052 0.0052 0.0058 0.0068 0.0053 0.0049 0.0381 0.0379 0.0333 0.0392 0.0365 0.0352 0.0030 0.0039 0.0047 0.0050 0.0032 Tyr Val Ile 0.0014 0.0021 0.0014 0.0020 0.0019 0.0021 0.0017 0.0020 0.0019 0.0020 0.0109 0.0116 0.0134 0.0119 0.0134 0.0125 0.0014 0.0010 0.0014 0.0015 0.0009 Uracil 0.0010 0.0013 0.0011 0.0013 0.0014 0.0014 0.0014 0.0016 0.0015 0.0015 0.0099 0.0095 0.0095 0.0094 0.0099 0.0097 0.0011 0.0009 0.0014 0.0011 0.0008 Uridine 5^-diphosphate 0.0003 0.0003 0.0003 0.0005 0.0005 0.0004 0.0007 0.0009 0.0005 0.0004 0.0036 0.0035 0.0026 0.0034 0.0035 0.0029 0.0002 0.0003 0.0004 0.0005 0.0003 Val Leu Phe 0.0011 0.0033 0.0025 0.0025 0.0023 0.0023 0.0040 0.0046 0.0038 0.0025 0.0186 0.0187 0.0202 0.0238 0.0277 0.0279 0.0011 0.0016 0.0031 0.0040 0.0021 Val Lys Asn 0.0124 0.0182 0.0143 0.0156 0.0173 0.0155 0.0193 0.0209 0.0176 0.0122 0.1416 0.1381 0.1288 0.1219 0.1185 0.1167 0.0083 0.0106 0.0152 0.0141 0.0091 Val Pro Gln 0.0179 0.0202 0.0221 0.0264 0.0230 0.0256 0.0305 0.0338 0.0273 0.0237 0.1774 0.1790 0.1610 0.1908 0.1903 0.1735 0.0147 0.0171 0.0233 0.0212 0.0125 Val Pro Tyr 0.0015 0.0020 0.0023 0.0021 0.0024 0.0019 0.0021 0.0024 0.0023 0.0017 0.0187 0.0187 0.0156 0.0152 0.0139 0.0143 0.0013 0.0014 0.0018 0.0018 0.0010 Val Val Gln 0.0099 0.0182 0.0111 0.0165 0.0187 0.0135 0.0165 0.0239 0.0224 0.0103 0.1015 0.1022 0.1037 0.1069 0.1098 0.1083 0.0051 0.0064 0.0060 0.0138 0.0092 Valyl-Arginine 0.0008 0.0014 0.0011 0.0011 0.0012 0.0011 0.0015 0.0015 0.0014 0.0009 0.0080 0.0072 0.0075 0.0083 0.0075 0.0083 0.0005 0.0007 0.0014 0.0014 0.0006 Vulgaxanthin II 0.0007 0.0010 0.0008 0.0010 0.0009 0.0011 0.0011 0.0012 0.0011 0.0010 0.0076 0.0078 0.0083 0.0078 0.0078 0.0077 0.0007 0.0008 0.0011 0.0008 0.0006 xi-Pinol 0.0017 0.0028 0.0023 0.0027 0.0031 0.0020 0.0030 0.0056 0.0033 0.0015 0.0174 0.0185 0.0181 0.0173 0.0202 0.0199 0.0008 0.0013 0.0021 0.0026 0.0013 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant (17Z)-hexacosenoyl-CoA 9.57 1166.4683 Arg Gly His 7.88 369.199 Arg Ser Ser 8.52 371.1626 Arg Trp Val 5.64 460.2677 Asn Asn Ala 7.29 340.1218 Asn Asn Pro 6.58 366.139 Asn His Tyr 5.64 455.1677 Asn Tyr Leu 6.65 431.1867 Asp Asp Asn 12.19 363.1119 Asp Cys Tyr 0.36 422.1019 Asp Leu Arg 4.02 403.2301 Asp Ser Val 12.19 320.1439 CL(8:0/10:0/10:0/a-13:0) 131824041 6.69 1031.6274 "CL(8:0/8:0/11:0/18:2(9Z,11Z))" 131823493 7.42 1105.6393 CL(8:0/8:0/11:0/i-20:0) 131823497 7.44 1137.696 "CL(8:0/8:0/8:0/18:2(9Z,11Z))" 131823426 7.42 1063.5934 CL(8:0/8:0/8:0/a-13:0) 131823412 7.43 997.5434 CL(8:0/8:0/i-13:0/i-14:0) 131823632 6.69 1081.6295 CoA(24:1(15Z)) 9.53 1116.4673 Coflodiol 131751602 9.54 465.3682 Congmunoside XIV 73157309 6.81 1167.5927 Congmunoside XV 131752743 7.42 1143.5633 Coproporphyrin IV 8.04 677.2638 corticosterone 5753 C02140 6.92 347.2237 Cortisol 657311 C00735 4.07 363.2159 CPA(18:0/0:0) 51040919 7.4 443.2539 CPA(18:1(11Z)/0:0) 53477946 6.8 441.2388 Cyclic AMP 6076 C00575 0.35 352.0396 "Cyclic di-3',5'-adenylate;Cyclic di-AMP" C20565 0.51 659.1073 Cys Asp Asp 0.09 374.0661 Cys Cys Met 0.49 356.0763 Cys Cys Pro 0.44 322.0899 Cytidine monophosphate N-acetylneuraminic acid 448209 C00128 0.43 615.1595 Desmosterol 439577 C01802 8.45 407.3315 DG(P-14:0/18:1(9Z)) 5282285 C13864 9.79 573.4866 DHA 445580 C06429 8.3 351.2264 Dicrocin 22833595 8.05 675.2602 DL-2-amino-octanoic acid 25200752 0.38 160.1336 DL-Propargylglycine 0.4 114.0554 Docosanamide 76468 9.66 340.3567 D-Serine 6857549 C00740 6.49 106.0504 enantio-PAF C-16 7.43 524.3715 "ent-2alpha,3alpha-Dihydroxyisokaurene" C21831 8.57 327.2275 "ent-Cassa-12,15-dien-2beta-ol" C21827 8.3 289.2525 Estradiol acetate 8.58 337.1757 Estrane;19-Norandrostane C19641 8.56 247.2423 "Ethyl (2E,4E,7Z)-Decatrienoate" 71587096 4.88 195.1377 Ethyl 2-furanacrylate 1550909 5.6 167.0707 Ethyl 3-iodo-2E-acrylate 11.67 226.9522 Filicin;Filixic acid BBB C10693 7.08 669.2971 fumarylacetic acid 0.4 159.0291 Furcatin 442789 C10458 12.11 451.1548 Ganglioside GA2 (d18:1/24:1(15Z)) 22833619 9.7 1197.8067 Ganglioside GM3 (d18:1/12:0) 20057283 6.29 1119.6357 Ganglioside GM3 (d18:1/16:0) 20057285 9.61 1175.7073 Gln Ala Arg 7.9 374.2145 Gln Asp Phe 5.58 409.1752 Gln His Asn 3.14 398.1801 Gln Lys Met 3.31 406.2134 Gln Val Lys 8.49 396.2232 Glu Gln Val 6.71 375.1871 Glu Met Cys 12.2 404.0958 Glutamyl-Hydroxyproline 4.43 261.1094 Glutamylserine 6995653 0.53 257.0762 Gly Arg Met 8.3 363.1826 Glycocholic acid 23617285 7.39 466.3187 Glycolaldehyde phosphate C21614 12.04 140.9937 Guanosine 6802 C00387 0.32 284.1012 Hexacosanoyl-CoA 25202335 9.54 1164.4589 "hexadeca-7,11-dien-1-ol" 6.66 239.2367 His-Nap-OH 8.57 475.1571 Humilixanthin C08548 12.14 349.1019 Hydrocortisone butyrate propionate 636398 C13358 7.44 489.2861 Hypoxanthine 790 C00262 0.42 137.0467 Indoleacetic acid 802 C00954 6.27 198.0525 Isochapelieric acid methyl ester 5.63 437.1942 Isoglobotriaose 53477863 8.04 525.1809 Isolauric acid 8 223.1678 Isorhamnetin 5281654 C10084 6.78 317.0637 Isorhamnetin 3-(6''-galloylglucoside) 0.4 653.1137 Isorhamnetin 3-rutinoside 4'-rhamnoside 73822546 12.02 771.2412 Isotridecanoic acid 8.29 237.1846 Isotridecenoic acid 8.13 213.1852 IV2Fuc-nLc4Cer 6.32 1177.6062 Janthitrem F 10009398 6.98 646.3694 LacCer(d18:0/14:0) 9.91 836.6108 LacCer(d18:1/14:0) 9.89 834.598 L-Carnitine 10917 C00318 0.36 162.1132 Leu Ala His 8.48 362.1785 Leukotriene D4-d5 6.31 502.2971 Leukotriene D4 methyl ester 6.27 533.2652 Leu Leu Thr 9.1 368.2165 Linolenic Acid ethyl ester 8.29 307.2636 "LPIM1(19:2(9Z,12Z)/0:0)" 8.54 795.3599 L-Tyrosine 6942100 C00082 0.43 182.0812 Lucidenic acid M 131751893 6.82 463.3015 Lys Glu Thr 6.55 377.2049 Lys-His-OH 12.16 392.1557 Lys Lys Tyr 6.69 460.252 "LysoPA(18:3(6Z,9Z,12Z)/0:0)" 131821848 6.65 433.2321 "LysoPA(22:5(4Z,7Z,10Z,13Z,16Z)/0:0)" 25006226 6.32 507.248 LysoPA(24:1(15Z)/0:0) 87980423 7.44 543.3434 "LysoPE(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z))" 53480948 6.3 576.3044 Lys Ser Val 8.49 355.1982 Marmesin rhamnoside 131752678 12.16 393.1568 Megatomic acid 8.3 225.1847 Melannin 442808 C10504 0.46 285.0784 "methyl-10-hydroperoxy-8E,12Z,15Z-octadecatrienoate" 4.31 347.2208 "Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside" 78407221 0.4 651.1156 "MG(0:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)" 11660820 6.68 399.2504 "MGDG-O(16:3(7Z,10Z,13Z))" 6.69 783.4583 MIPC(d18:0/16:0(2OH)) 7.43 982.5806 MIPC(d18:0/20:0(2OH)) 6.68 1016.6545 MIPC(d18:0/24:0(2OH)) 7.43 1072.719 MIPC(d20:0/26:0(2OH)) 11.65 1128.7811 montanoyl-CoA 6.76 1174.5493 Moroctic acid 4.66 299.1986 Myristoyl-EA 5.04 272.2566 N(8)-Acetylspermidinium 123689 C01029 8.29 210.1577 N-Acetylaspartylglutamic acid 5255 6.27 327.0785 N-Acetyl-D-galactosaminyldiphosphoundecaprenol 11953860 C05845 6.27 1004.5789 N-arachidonoyl isoleucine 4.35 418.3302 NBD-Stearoyl-2-Arachidonoyl-sn-glycerol 9.09 845.5452 N-Benzoyl-D-arginine-4-nitroanilide;Bz-Arg-p-nitroanilide 440290 C04303 8.51 399.1791 N-butyl arachidonoyl amine 9.19 360.3228 N-carbamoyl-beta-alaninate 6971254 0.48 154.0354 N-docosahexaenoyl GABA 6.65 436.283 N-ethyl arachidonoyl amine 6.27 354.279 Neu5Aca2-3GalÃ1-4GlcÃ-Sp 12.04 703.2549 NeuAcalpha2-3Galbeta-Cer(d18:1/16:0) 6.68 1013.6511 NeuAcalpha2-3Galbeta-Cer(d18:1/18:0) 6.67 1041.6828 NeuAcalpha2-3Galbeta-Cer(d18:1/20:0) 7.42 1047.7342 NeuAcalpha2-3Galbeta-Cer(d18:1/24:1(15Z)) 11.66 1101.7683 Neuromedin B (4-10) 53481578 8.57 848.3841 N-lactoyl-Leucine 57329455 2.85 226.1052 Norlithocholic acid 7.28 363.2897 N-Ornithyl-L-taurine 14257919 6.3 240.0999 Nor-psi-tropine 68147 9.19 128.1077 N-palmitoyl glutamine 7.03 407.2855 N-stearoyl arginine 6.13 449.3448 N-stearoyl tyrosine 6710116 6.13 448.3424 N-stearoyl valine 8.45 406.3288 Nutriacholic acid 53477693 9.06 413.2667 O-Arachidonoyl Ethanolamine 8.29 348.2891 O-Arachidonoyl Glycidol 6.79 361.2745 "Octadeca-8,10,12-triynoic acid" 7.88 273.1846 Octadecylamine 15793 5.62 270.315 Octadecyl fumarate 6436905 8.25 369.298 Oleoyl Ethyl Amide 7.39 310.3104 Omega-Carboxy-trinor-leukotriene B4 53481589 8.58 339.1831 Oxidized glutathione 5255796 0.4 635.1409 "PA(12:0/18:3(6Z,9Z,12Z))" 8.55 637.3892 "PA(17:2(9Z,12Z)/12:0)" 7.76 603.3983 "PA(18:3(9Z,12Z,15Z)/20:4(8Z,11Z,14Z,17Z))" 131821954 9.74 719.4627 "PA(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z))" 52929032 8.57 711.4052 "PA(20:2(11Z,14Z)/20:4(8Z,11Z,14Z,17Z))" 131822237 10.02 749.5072 "PA(20:4(5Z,8Z,11Z,14Z)e/2:0)" 53480670 7.44 487.2801 "PA(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(4Z,7Z,10Z,13Z,16Z))" 131822050 9.73 769.4774 "PA(21:4(6Z,9Z,12Z,15Z)/0:0)" 7.71 473.2652 PA(22:1(11Z)/0:0) 52929762 6.69 515.3122 "PA(22:5(7Z,10Z,13Z,16Z,19Z)/16:0)" 131822135 10.01 723.4904 "PA(22:5(7Z,10Z,13Z,16Z,19Z)/18:4(6Z,9Z,12Z,15Z))" 131822143 9.7 743.4613 Palmitoleamide 9.19 254.2473 Palmitoleic Acid ethyl ester 8.55 283.2631 Palmyramide A 7.03 672.3864 Panaxynol linoleate 131753057 8.9 529.4016 Pantetheine 4'-phosphate 987 0.82 359.1013 PA(O-16:0/0:0) 11825433 6.82 419.2561 PA(O-20:0/15:1(9Z)) 9.66 697.5158 PA(P-16:0/15:0) 9.71 619.4681 PA(P-16:0/17:0) 9.66 669.4832 PC(15:0/0:0)[S] 6.32 482.3235 "PC(16:0/20:4), 1-palmitoyl-2-arachidonoyl-sn-glycero-3-phosphocholine, PAPC " 9.83 782.5692 PC(16:1(9Z)/14:1(9Z)) 52922434 9.5 724.4868 PC(16:1(9Z)/18:0) 52922448 9.96 760.5843 "PC(18:3(6Z,9Z,12Z)/0:0)[U]" 6.69 518.3214 "PC(19:3(10Z,13Z,16Z)/0:0)" 7.03 532.3373 PC(20:0/16:0) 24779030 9.97 812.6128 PC(2:0/2:0)[S] 12.19 364.115 "PC(20:3(5Z,8Z,11Z)/16:0)" 53478949 9.78 806.569 "PC(20:3(8Z,11Z,14Z)/0:0)" 52924055 6.55 546.3537 "PC(20:4(5Z,8Z,11Z,14Z)/0:0)" 24779476 6.31 566.3207 "PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:0)" 52923351 9.81 808.58 "PC(20:5(5Z,8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,14Z))" 52923373 9.74 828.5498 PC(2:0/O-18:0)[U] 8.19 552.4024 PC(21:0/26:0)[U] 11.67 966.7893 "PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 10415542 6.29 590.3209 PC(24:0/P-18:0) 53479481 10.38 858.7342 PC(O-12:0/2:0)[U] 5.97 468.3088 PC(O-12:0/O-1:0) 6.82 462.2987 PC(O-14:0/2:0)[U] 6.69 496.3402 PC(O-14:0/O-1:0) 7.52 490.3264 PC(O-15:0/2:0)[U] 7.03 510.3561 PC(O-16:1(9E)/2:0)[U] 6.31 544.3403 "PC(O-16:2(9E,10E)/0:0)[U]" 6.68 478.33 PC(O-18:0/O-2:1(1E)) 7.73 536.4065 PC(O-18:1(9E)/0:0)[S] 7.02 508.3755 "PC(O-18:2(9Z,12Z)/0:0)[U]" 7.43 506.361 PC(P-17:0/0:0) 8.37 494.3583 PE(16:0/18:1(9Z))-15-isoLG lactam 7.42 1050.7385 "PE(16:1(9Z)/22:4(7Z,10Z,13Z,16Z))" 52924241 9.88 766.5352 "PE(16:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))" 53479602 9.81 786.4985 PE(18:0/14:1(9Z)) 52924323 9.48 690.512 PE(18:1(9Z)/0:0) 58177709 6.83 502.2916 "PE(18:3(6Z,9Z,12Z)/0:0)" 52925136 6.65 476.2752 "PE(18:3(6Z,9Z,12Z)/P-18:0)" 53479682 10.03 726.5498 "PE(18:4(6Z,9Z,12Z,15Z)/20:4(8Z,11Z,14Z,17Z))" 53479699 9.73 760.4867 PE(20:1(11Z)/0:0) 52925139 7.52 508.3433 "PE(20:3(5Z,8Z,11Z)/14:0)" 53479742 9.8 714.505 "PE(20:4(5Z,8Z,11Z,14Z)/0:0)" 42607465 6.3 524.2742 "PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z))" 52924678 9.58 758.4701 "PE(22:5(4Z,7Z,10Z,13Z,16Z)/15:0)" 53479911 9.73 752.5201 "PE(22:5(4Z,7Z,10Z,13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z))" 53479934 9.71 840.5478 "PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 52925132 6.27 526.2943 "PE-NMe(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z))" 131820374 9.79 746.4777 PE(P-16:0/14:1(9Z)) 52925043 8.89 646.4846 PG(14:1(9Z)/14:1(9Z)) 6.54 685.411 PG(16:0/0:0)[U] 9.52 507.2663 "PG(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 52927163 9.67 793.5011 "PG(18:3(6Z,9Z,12Z)/0:0)" 9.5 529.2502 "PG(20:4(5Z,8Z,11Z,14Z)/0:0)" 9.55 533.2837 "PG(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)" 7.71 531.2696 "PG(22:4(7Z,10Z,13Z,16Z)/0:0)" 6.31 583.2963 "PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 7.32 579.2718 "PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z))" 131823247 11.96 865.4973 "PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 52927240 11.94 867.5119 PGA2 methyl ester 3.92 349.2374 PGF2alpha isopropyl ester 9.06 397.2924 PGH2-EA 9.07 416.2752 PG(P-20:0/14:1(9Z)) 9.46 733.5376 "PGP(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z))" 131823131 6.68 927.5219 Phe His Arg 6.69 459.2491 Phe His Glu 5.64 454.1704 Phe Met Arg 6.83 475.2132 Phenylephrine 3-O-glucuronide 9.08 372.1658 Phe-Phe-OH 8.56 443.1255 Phe Phe Tyr 6.3 498.2002 Phe Ser Trp 5.63 439.199 Phosphonoacetaldehyde;2-Phosphonoacetaldehyde;2-Oxoethylphosphonate 490 C03167 6.71 125.0005 Phytanol 9.19 321.3154 PI(12:0/13:0) 9.36 713.4174 "PI(17:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 9.61 895.5258 PI(18:0/0:0) 12.06 623.3168 "PI(18:3(9Z,12Z,15Z)/0:0)" 6.83 617.264 "PI(18:4(6Z,9Z,12Z,15Z)/19:1(9Z))" 9.66 871.5265 "PI(19:0/20:5(5Z,8Z,11Z,14Z,17Z))" 9.66 921.5389 "PI(19:0/22:2(13Z,16Z))" 6.66 955.6189 "PI(20:4(5Z,8Z,11Z,14Z)/0:0)" 6.79 621.2992 "PI(22:0/20:2(11Z,14Z))" 8.57 947.6507 "PI(22:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 6.67 989.612 "PI(22:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 8.54 965.6165 "PI(22:4(7Z,10Z,13Z,16Z)/0:0)" 8.07 671.3145 "PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 7.29 645.3007 PI-Cer(t20:0/22:0(2OH)) 8.57 948.6507 PIM1(17:0/18:0) 8.57 1015.6411 PIM1(18:1(9Z)/18:1(9Z)) 6.68 1047.6038 "PIM1(18:2(9Z,12Z)/18:1(9Z))" 6.68 1045.5847 PIM2(16:0/14:0) 6.3 1107.6165 "PIM2(16:0/16:2(9Z,12Z))" 6.29 1131.6178 "PIM2(18:0/16:2(9Z,12Z))" 6.3 1159.6425 "PIM2(19:1(9Z)/16:2(9Z,12Z))" 7.44 1171.6369 "PIM2(19:2(9Z,12Z)/18:1(9Z))" 7.45 1199.6597 Pinolenic Acid 8.49 301.2124 PIP(18:1(9Z)/18:0) 53480167 9.59 945.541 "PIP(18:3(6Z,9Z,12Z)/18:1(11Z))" 131750502 9.66 1035.5177 "PIP(20:3(8Z,11Z,14Z)/16:0)" 53480204 6.64 963.4937 "PIP2(18:0/16:2(9Z,12Z))" 53480252 11.88 995.4691 PIP3(16:0/18:1(9Z)) 11.92 1099.4361 Pipercyclobutanamide B 131751972 6.75 597.29 Pitheduloside A 75051914 9.63 767.4618 Polyporusterone A 85041613 6.68 479.3335 Progesterone 3-PEG11-biotin 7.44 1140.6761 Pro Gln Pro 8.58 341.1792 Prolyl-Asparagine 18464218 6.48 252.0951 Pro Phe Phe 6.65 432.1869 Prostaglandin G2 2-glyceryl Ester 91666454 8.76 443.2666 Pro Thr Phe 8.3 364.1874 PS(18:0/15:0) 52925420 9.98 750.5333 PS(20:1(11Z)/0:0) 6.3 574.3074 "PS(20:3(5Z,8Z,11Z)/20:1(11Z))" 131819835 8.84 840.5673 "PS(22:4(7Z,10Z,13Z,16Z)/0:0)" 6.29 596.2919 "PS(22:4(7Z,10Z,13Z,16Z)/17:2(9Z,12Z))" 11.99 844.5168 "PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/19:1(9Z))" 9.66 870.5234 "PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z))" 52925948 7.5 880.5026 PS(8:0/8:0) 6.27 534.2463 "PS(MonoMe(13,5)/DiMe(9,5))" 131770358 6.64 930.5553 PS(O-18:0/0:0) 6.12 512.3334 "PS(O-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 9.1 844.543 Ptaerochromenol 441980 C09029 0.33 297.0713 Pteroside A 12314744 12.16 433.1824 Pyroglutamic acid 7405 C01879 0.43 130.0505 Pyro-L-glutaminyl-L-glutamine 11010621 0.38 258.1105 Retinol 445354 C17276 6.78 287.2368 Ribose-1-arsenate 25201247 12.22 274.9745 Ricinoleic Acid methyl ester 6.65 313.2743 Safingol ( L-threo-sphinganine) 5.54 302.305 Ser Leu Lys 9.1 369.2111 Ser Thr Thr 6.79 330.1288 SM(d16:1/18:1) 9.69 723.538 SM(d17:1/24:0) 52931214 10.29 802.695 SM(d17:1/26:1) 10.29 827.7014 SM(d18:1/23:0) 46891684 10.3 801.6855 SM(d18:1/25:0) 10.34 829.7215 SM(d18:1/26:0) 10.35 843.733 Spermine 1103 C00750 4.27 203.2243 Staurosporine;STS 44299148 C02079 9.09 467.204 Stearamide 31292 C13846 8.56 284.2936 Stearoylcarnitine 6426855 6.32 450.3571 Succinic acid semialdehyde 1112 C00232 0.34 103.0394 Suillin 131751551 9.48 441.2969 TG(14:0/o-18:0/20:2n6) 131754084 11.68 845.7978 TG(15:0/20:0/15:0) 131754205 10.38 857.7501 "TG(15:0/20:5(5Z,8Z,11Z,14Z,17Z)/22:5(7Z,10Z,13Z,16Z,19Z))" 131754859 10.13 913.7311 TG(18:0/14:1(9Z)/18:0) 131755879 10.32 855.7336 TG(18:0/20:3n6/18:0) 131756159 10.47 913.8155 "TG(20:5(5Z,8Z,11Z,14Z,17Z)/15:0/20:5(5Z,8Z,11Z,14Z,17Z))" 131766209 10.1 885.6958 "TG(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3]" 11.66 1043.8039 "TG(22:1(13Z)/15:0/20:4(5Z,8Z,11Z,14Z))" 131762162 11.66 923.8138 "TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/o-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 131766436 11.65 965.798 TG(8:0/8:0/8:0) 10850 C13044 7.03 493.3458 Thr Lys Thr 8 349.2116 Trihexosylceramide (d18:1/12:0) 53477785 7.38 990.5974 Trihexosylceramide (d18:1/18:0) 14215292 7.42 1074.6955 Trp Gln Gln 12.2 461.2157 Trp Gln Lys 6.69 461.2534 Trp Ser Asn 12.17 406.1718 Trp Ser Ser 8.49 401.1417 Trp Val Cys 12.17 407.1753 Tumonoic Acid G 5.98 470.314 Tumonoic Acid H 7.39 484.3298 Tumonoic Acid I 6.69 498.3454 Tyr Gln Gln 5.63 438.1972 Tyr His Gln 12.17 447.2001 Tyr Leu Tyr 9.52 458.2299 Tyr Lys Gly 6.29 367.1945 TyrMe-Leu-OH 5.64 453.1673 TyrMe-Met-OH 7.99 449.1418 Tyr Met Asn 5.36 449.1506 Tyr Thr His 12.2 420.187 Tyr Val Ile 5.63 416.2146 Uracil 1174 C00106 0.49 113.0347 Uridine 5'-diphosphate 6031 C00015 0.31 405.0067 Val Leu Phe 8.48 378.2385 Val Lys Asn 8.58 382.2054 Val Pro Gln 6.31 343.1948 Val Pro Tyr 8.51 400.1818 Val Val Gln 6.55 345.2101 Valyl-Arginine 4266827 7.88 274.1865 Vulgaxanthin II 6.58 341.0954 xi-Pinol 101153 8.56 153.127 METABOLITES_END #END