#METABOLOMICS WORKBENCH lmishra_20240731_042133 DATATRACK_ID:5062 STUDY_ID:ST003378 ANALYSIS_ID:AN005531 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 NEGATIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Normalized peak intensity MS_METABOLITE_DATA_START Samples S46 S49 S53 S54 S55 S48 S52 S58 S59 S60 S43 S44 S50 S56 S62 S63 S45 S47 S51 S57 S61 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 "(10E_12Z)-Hexadeca-10_12-dienoyl-CoA" 0.0027 0.0062 0.0037 0.0050 0.0047 0.0062 0.0068 0.0077 0.0072 0.0065 0.0530 0.0435 0.0392 0.0447 0.0434 0.0347 0.0034 0.0043 0.0048 0.0048 0.0039 (+)-12-hydroxy-9Z-hexadecenoic acid 0.0022 0.0050 0.0027 0.0034 0.0027 0.0044 0.0053 0.0069 0.0042 0.0083 0.0313 0.0347 0.0302 0.0292 0.0265 0.0315 0.0035 0.0020 0.0028 0.0030 0.0019 "(13S_17R_20S)-delta14-16-NeuroF[16R_19R]" 0.0007 0.0017 0.0010 0.0014 0.0010 0.0014 0.0015 0.0013 0.0030 0.0012 0.0113 0.0118 0.0101 0.0099 0.0126 0.0094 0.0005 0.0004 0.0010 0.0037 0.0008 (+/-)-alpha-Hydroxyisovaleric acid 0.0013 0.0020 0.0014 0.0019 0.0022 0.0021 0.0018 0.0024 0.0017 0.0016 0.0135 0.0142 0.0143 0.0132 0.0128 0.0146 0.0010 0.0010 0.0015 0.0020 0.0009 Arg Glu Cys 0.0218 0.0376 0.0291 0.0354 0.0285 0.0351 0.0363 0.0391 0.0393 0.0269 0.2425 0.2289 0.2565 0.2511 0.2379 0.2465 0.0173 0.0224 0.0359 0.0351 0.0192 Arg Lys Lys 0.0028 0.0021 0.0017 0.0019 0.0018 0.0035 0.0034 0.0051 0.0023 0.0039 0.0255 0.0230 0.0211 0.0174 0.0184 0.0191 0.0029 0.0031 0.0042 0.0032 0.0020 Arg Trp Ala 0.0033 0.0060 0.0055 0.0062 0.0047 0.0065 0.0149 0.0207 0.0103 0.0079 0.0436 0.0490 0.0435 0.0557 0.0712 0.0719 0.0024 0.0022 0.0036 0.0091 0.0136 Arg Val His 0.0072 0.0086 0.0079 0.0082 0.0084 0.0116 0.0116 0.0113 0.0113 0.0109 0.0787 0.0847 0.0734 0.0644 0.0683 0.0712 0.0074 0.0070 0.0084 0.0076 0.0050 Asn Asn Arg 0.0025 0.0023 0.0017 0.0033 0.0037 0.0029 0.0037 0.0033 0.0035 0.0015 0.0205 0.0187 0.0171 0.0188 0.0134 0.0183 0.0008 0.0015 0.0013 0.0018 0.0024 Asn Tyr Thr 0.1383 0.1744 0.1513 0.1675 0.1112 0.1660 0.1682 0.2214 0.2277 0.1603 1.3362 1.3303 1.2697 1.2776 1.3036 1.2730 0.1267 0.1174 0.1112 0.1538 0.1106 Asp Arg Asp 0.0213 0.0307 0.0236 0.0262 0.0255 0.0290 0.0336 0.0273 0.0287 0.0240 0.2014 0.1915 0.2374 0.2121 0.1936 0.1974 0.0218 0.0185 0.0256 0.0241 0.0159 Asp Cys Gly 0.0022 0.0014 0.0010 0.0019 0.0036 0.0024 0.0056 0.0074 0.0024 0.0026 0.0201 0.0223 0.0159 0.0180 0.0164 0.0174 0.0018 0.0020 0.0012 0.0023 0.0005 Asp Gly Asp 0.0023 0.0047 0.0025 0.0037 0.0059 0.0032 0.0048 0.0063 0.0051 0.0032 0.0296 0.0274 0.0247 0.0253 0.0281 0.0259 0.0014 0.0016 0.0028 0.0064 0.0025 Asp Trp Ser 0.0097 0.0145 0.0132 0.0129 0.0146 0.0163 0.0206 0.0203 0.0167 0.0126 0.1200 0.1205 0.1179 0.1141 0.0994 0.0924 0.0122 0.0109 0.0157 0.0122 0.0079 CL(8:0/10:0/13:0/13:0) 0.0634 0.0895 0.0776 0.0803 0.0983 0.1115 0.0809 0.0613 0.1024 0.0950 0.8550 0.7100 0.6595 0.6502 0.6526 0.6461 0.0800 0.0512 0.0648 0.0613 0.0478 "CL(8:0/8:0/11:0/18:2(9Z_11Z))" 0.0031 0.0058 0.0049 0.0039 0.0055 0.0046 0.0063 0.0073 0.0060 0.0035 0.0371 0.0359 0.0481 0.0420 0.0367 0.0373 0.0036 0.0031 0.0039 0.0042 0.0028 CL(8:0/8:0/12:0/12:0) 0.0156 0.0431 0.0145 0.0190 0.0408 0.0307 0.0189 0.0231 0.0387 0.0264 0.1969 0.1907 0.1711 0.1601 0.1656 0.1682 0.0122 0.0124 0.0206 0.0305 0.0170 CL(8:0/8:0/i-13:0/i-14:0) 0.0547 0.1349 0.0599 0.0602 0.1271 0.0983 0.0767 0.0704 0.1258 0.0730 0.5886 0.5910 0.5741 0.5519 0.5595 0.5450 0.0324 0.0360 0.0590 0.0920 0.0573 Clupadonic acid 0.0030 0.0059 0.0035 0.0049 0.0051 0.0032 0.0057 0.0041 0.0067 0.0040 0.0458 0.0466 0.0345 0.0377 0.0352 0.0314 0.0023 0.0022 0.0034 0.0037 0.0023 Coproporphyrin 0.0066 0.0082 0.0085 0.0078 0.0088 0.0092 0.0114 0.0091 0.0086 0.0093 0.0966 0.0838 0.0749 0.0679 0.0710 0.0719 0.0076 0.0088 0.0102 0.0085 0.0075 Coriandrin 0.0032 0.0040 0.0033 0.0034 0.0049 0.0047 0.0057 0.0059 0.0043 0.0040 0.0368 0.0341 0.0345 0.0307 0.0333 0.0324 0.0022 0.0030 0.0041 0.0052 0.0025 Coriolic acid 0.0588 0.0861 0.0603 0.0577 0.0825 0.0465 0.0538 0.1412 0.0487 0.0710 0.5308 0.5249 0.5232 0.4440 0.4864 0.4821 0.0462 0.0511 0.1094 0.0668 0.0239 Cortisol 0.0220 0.0360 0.0125 0.0341 0.0383 0.0218 0.0350 0.0489 0.0504 0.0144 0.1731 0.1803 0.1713 0.1630 0.1738 0.1834 0.0096 0.0036 0.0116 0.0270 0.0042 CPA(16:0/0:0) 0.0035 0.0040 0.0033 0.0037 0.0042 0.0052 0.0053 0.0053 0.0050 0.0046 0.0387 0.0375 0.0335 0.0308 0.0313 0.0337 0.0037 0.0030 0.0037 0.0035 0.0023 Cristacarpin 0.0899 0.1270 0.0967 0.1009 0.1135 0.0761 0.1433 0.6526 0.1442 0.0437 1.2571 1.1530 1.3676 1.2658 1.2795 1.2683 0.0566 0.0916 0.0781 0.1101 0.0749 "Cyclic di-3^_5^-adenylate;Cyclic di-AMP" 0.0105 0.0056 0.0054 0.0056 0.0104 0.0096 0.0118 0.0129 0.0093 0.0103 0.0943 0.0841 0.0736 0.0521 0.0670 0.0633 0.0062 0.0065 0.0090 0.0126 0.0030 Cyclodehydroisolubimin 0.0014 0.0022 0.0018 0.0020 0.0020 0.0022 0.0022 0.0023 0.0021 0.0018 0.0258 0.0252 0.0242 0.0234 0.0233 0.0239 0.0015 0.0014 0.0020 0.0024 0.0014 Cyclolinopeptide A 0.0047 0.0059 0.0048 0.0046 0.0058 0.0052 0.0062 0.0089 0.0061 0.0038 0.0568 0.0566 0.0482 0.0407 0.0435 0.0471 0.0042 0.0035 0.0046 0.0044 0.0030 Cys Glu Cys 0.0022 0.0032 0.0032 0.0031 0.0039 0.0055 0.0084 0.0051 0.0037 0.0052 0.0379 0.0343 0.0288 0.0294 0.0285 0.0279 0.0024 0.0023 0.0037 0.0044 0.0022 Cys Lys Lys 0.0035 0.0058 0.0049 0.0055 0.0056 0.0044 0.0067 0.0060 0.0059 0.0035 0.0323 0.0307 0.0464 0.0425 0.0351 0.0372 0.0026 0.0029 0.0049 0.0048 0.0028 Cys Phe Lys 0.0170 0.0274 0.0200 0.0244 0.0238 0.0287 0.0244 0.0520 0.0296 0.0210 0.2520 0.2408 0.1971 0.2231 0.1979 0.2139 0.0153 0.0189 0.0243 0.0300 0.0148 Cytidine monophosphate N-acetylneuraminic acid 0.1144 0.0855 0.0994 0.1101 0.1003 0.1425 0.1688 0.1227 0.1240 0.1126 1.0112 1.0190 0.9627 0.8631 0.8917 0.8757 0.0679 0.1022 0.1187 0.1345 0.0725 "DAT(19:0/25:0(2Me[S]_3OH[S]_4Me[S]_6Me[S]))" 0.0030 0.0057 0.0048 0.0045 0.0051 0.0060 0.0071 0.0064 0.0057 0.0068 0.0488 0.0417 0.0424 0.0358 0.0384 0.0343 0.0035 0.0043 0.0055 0.0042 0.0037 Decanoylcholine 0.0014 0.0019 0.0015 0.0014 0.0019 0.0013 0.0018 0.0043 0.0016 0.0011 0.0114 0.0101 0.0143 0.0145 0.0134 0.0116 0.0010 0.0009 0.0015 0.0015 0.0010 delta5-Demissine 0.0242 0.0291 0.0211 0.0192 0.0228 0.0249 0.0268 0.0223 0.0259 0.0229 0.2141 0.2174 0.1784 0.1739 0.1654 0.1828 0.0202 0.0148 0.0244 0.0197 0.0145 "Deoxycorticosterone acetate;21-Acetoxypregn-4-ene-3_20-dione;Percotol" 0.2127 0.3302 0.2797 0.3268 0.2965 0.3573 0.3637 0.4053 0.3760 0.2989 2.3649 2.2223 2.4984 2.3383 2.4612 2.3875 0.1933 0.2300 0.3325 0.2897 0.1935 D-Fructose 6-phosphate;D-Fructose 6-phosphoric acid;Neuberg ester 0.0517 0.0651 0.0650 0.0822 0.0568 0.1035 0.1164 0.0989 0.1062 0.0546 0.6365 0.6393 0.5754 0.5846 0.5707 0.5770 0.0346 0.0768 0.0599 0.0530 0.0555 "DG(14:1(9Z)/18:4(6Z_9Z_12Z_15Z)/0:0)" 0.0051 0.0081 0.0072 0.0070 0.0077 0.0058 0.0090 0.0101 0.0079 0.0048 0.0398 0.0361 0.0633 0.0507 0.0532 0.0478 0.0042 0.0036 0.0066 0.0071 0.0035 "DG(15:0/18:3(6Z_9Z_12Z)/0:0)" 0.0037 0.0065 0.0035 0.0044 0.0055 0.0040 0.0028 0.0026 0.0030 0.0030 0.0335 0.0296 0.0218 0.0255 0.0301 0.0267 0.0023 0.0024 0.0058 0.0036 0.0021 DG(15:0/22:0/0:0)[iso2] 0.0023 0.0036 0.0024 0.0025 0.0033 0.0031 0.0023 0.0039 0.0032 0.0033 0.0245 0.0218 0.0207 0.0223 0.0192 0.0204 0.0022 0.0025 0.0025 0.0019 0.0015 DG(18:2n6/0:0/22:6n3) 0.0251 0.0639 0.0354 0.0336 0.0366 0.0313 0.0241 0.0265 0.0265 0.0341 0.4341 0.4053 0.3811 0.3550 0.3698 0.3702 0.0687 0.0661 0.0673 0.0586 0.0324 "DG(18:3(6Z_9Z_12Z)/14:0/0:0)" 0.0096 0.0124 0.0113 0.0069 0.0089 0.0060 0.0067 0.0049 0.0064 0.0025 0.0588 0.0640 0.0583 0.0537 0.0566 0.0512 0.0044 0.0091 0.0181 0.0080 0.0054 "DG(18:3(6Z_9Z_12Z)/16:0/0:0)[iso2]" 0.0086 0.0072 0.0138 0.0057 0.0067 0.0045 0.0050 0.0022 0.0051 0.0040 0.0643 0.0669 0.0539 0.0589 0.0556 0.0522 0.0048 0.0090 0.0182 0.0075 0.0058 "DG(18:4(6Z_9Z_12Z_15Z)/18:3(9Z_12Z_15Z)/0:0)[iso2]" 0.0103 0.0246 0.0174 0.0179 0.0215 0.0140 0.0207 0.0391 0.0219 0.0073 0.0886 0.0916 0.1630 0.1381 0.1068 0.1256 0.0061 0.0085 0.0134 0.0149 0.0102 "DG(20:4(5Z_8Z_11Z_14Z)/15:0/0:0)" 0.0034 0.0068 0.0025 0.0026 0.0054 0.0014 0.0011 0.0024 0.0018 0.0027 0.0269 0.0286 0.0269 0.0305 0.0283 0.0310 0.0055 0.0056 0.0071 0.0039 0.0018 "DG(20:4(5Z_8Z_11Z_14Z)/20:4(5Z_8Z_11Z_14Z)/0:0)" 0.0126 0.0149 0.0134 0.0141 0.0145 0.0167 0.0183 0.0223 0.0157 0.0147 0.1208 0.1241 0.1304 0.1143 0.1054 0.1020 0.0107 0.0121 0.0154 0.0135 0.0093 "DG(20:5(5Z_8Z_11Z_14Z_17Z)/0:0/20:5(5Z_8Z_11Z_14Z_17Z)) (d5)" 0.0061 0.0082 0.0064 0.0068 0.0082 0.0089 0.0098 0.0096 0.0078 0.0082 0.0682 0.0682 0.0646 0.0569 0.0534 0.0519 0.0062 0.0060 0.0076 0.0064 0.0048 D-Glycero-D-galacto-heptitol 0.0016 0.0017 0.0013 0.0013 0.0021 0.0019 0.0021 0.0024 0.0015 0.0016 0.0138 0.0167 0.0179 0.0106 0.0132 0.0127 0.0011 0.0016 0.0017 0.0035 0.0012 D-glycero-D-manno-Heptose;D-glycero-D-manno-Heptopyranose 0.0837 0.0942 0.0919 0.0922 0.1186 0.0954 0.1798 0.1726 0.1671 0.0781 0.8172 0.8257 0.8263 0.7901 0.8190 0.7849 0.0558 0.0709 0.0711 0.0873 0.0569 DHA 0.0942 0.2034 0.1070 0.1191 0.1927 0.1573 0.1442 0.1532 0.1862 0.1354 1.0920 1.0774 1.0736 0.9152 1.0441 1.0339 0.0760 0.0789 0.1165 0.1389 0.0856 DHOAA(AcO)-Val-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe 0.0106 0.0123 0.0110 0.0107 0.0136 0.0122 0.0139 0.0213 0.0156 0.0093 0.1102 0.1074 0.1196 0.1034 0.1048 0.1033 0.0088 0.0091 0.0109 0.0107 0.0085 Dicrocin 0.0121 0.0119 0.0155 0.0193 0.0212 0.0210 0.0241 0.0247 0.0179 0.0193 0.1946 0.1994 0.1853 0.1828 0.1796 0.1727 0.0065 0.0187 0.0256 0.0252 0.0117 Dihydromalyngic acid 0.0193 0.0470 0.0310 0.0171 0.0376 0.0084 0.0163 0.0443 0.0190 0.0137 0.1702 0.1735 0.1531 0.1539 0.1559 0.1492 0.0137 0.0088 0.0159 0.0252 0.0135 Dinor-PGD2 0.0052 0.0061 0.0044 0.0045 0.0052 0.0077 0.0072 0.0066 0.0059 0.0065 0.0525 0.0500 0.0430 0.0449 0.0494 0.0385 0.0061 0.0051 0.0070 0.0049 0.0030 Docosahexaenoyl Serotonin 0.0031 0.0051 0.0037 0.0039 0.0020 0.0046 0.0058 0.0047 0.0048 0.0036 0.0348 0.0319 0.0313 0.0195 0.0267 0.0274 0.0022 0.0021 0.0042 0.0045 0.0021 Donhexocin 0.0037 0.0055 0.0053 0.0053 0.0042 0.0055 0.0057 0.0057 0.0056 0.0051 0.0438 0.0398 0.0410 0.0346 0.0370 0.0390 0.0031 0.0036 0.0055 0.0055 0.0036 D-Ribose;D-Ribopyranose 0.0007 0.0014 0.0010 0.0009 0.0013 0.0011 0.0013 0.0017 0.0015 0.0014 0.0081 0.0098 0.0083 0.0092 0.0086 0.0096 0.0009 0.0007 0.0009 0.0011 0.0008 "dTDP-4-dimethylamino-4_6-dideoxy-5-C-methyl-D-allose" 0.0034 0.0052 0.0044 0.0047 0.0036 0.0047 0.0063 0.0060 0.0065 0.0034 0.0434 0.0364 0.0380 0.0339 0.0417 0.0371 0.0028 0.0041 0.0043 0.0036 0.0027 "dTDP-4-(methylamino)-2_3_4_6-tetradeoxy-D-glucose;dTDP-4-(methylamino)-2_3_4_6-tetradeoxy-alpha-D-erythro-hexopyranose" 0.0035 0.0053 0.0030 0.0034 0.0057 0.0032 0.0074 0.0080 0.0054 0.0037 0.0420 0.0358 0.0312 0.0272 0.0330 0.0298 0.0024 0.0025 0.0047 0.0045 0.0021 D-threonic acid 0.0167 0.0346 0.0319 0.0234 0.0323 0.0300 0.0382 0.0395 0.0405 0.0297 0.2582 0.2417 0.2205 0.2280 0.2284 0.2194 0.0163 0.0196 0.0235 0.0351 0.0208 Eicosapentaenoic Acid-d5 0.0067 0.0140 0.0066 0.0098 0.0126 0.0097 0.0112 0.0149 0.0143 0.0053 0.0700 0.0727 0.0644 0.0561 0.0634 0.0657 0.0035 0.0045 0.0040 0.0094 0.0058 enantio-PAF C-16 0.0804 0.0981 0.0792 0.0927 0.1097 0.1125 0.1142 0.1401 0.1103 0.0986 0.8115 0.8023 0.7591 0.7513 0.7269 0.6986 0.0610 0.0662 0.0915 0.0751 0.0574 "ent-15_16-Epoxy-1(10)_13(16)_14-halimatrien-19-oic acid" 0.0033 0.0075 0.0062 0.0064 0.0052 0.0056 0.0095 0.0096 0.0091 0.0050 0.0447 0.0471 0.0405 0.0391 0.0477 0.0447 0.0018 0.0029 0.0050 0.0067 0.0044 ent-16a-Hydroxy-17-acetoxy-19-kauranal 0.0090 0.0275 0.0133 0.0131 0.0134 0.0192 0.0339 0.0285 0.0234 0.0115 0.1236 0.1293 0.1228 0.1066 0.1156 0.1207 0.0068 0.0070 0.0193 0.0198 0.0063 "ent-2alpha_3alpha-Dihydroxyisokaurene" 0.1221 0.2392 0.1743 0.2154 0.2081 0.2012 0.2358 0.2539 0.2419 0.1502 1.4734 1.4559 1.4570 1.2036 1.4020 1.4046 0.1120 0.1275 0.1512 0.1853 0.1022 ent-9-L1-PhytoP 0.0153 0.0206 0.0232 0.0196 0.0199 0.0224 0.0232 0.0243 0.0208 0.0183 0.1660 0.1634 0.1584 0.1482 0.1471 0.1500 0.0187 0.0154 0.0199 0.0168 0.0123 "ent-Cassa-12_15-dien-2beta-ol" 0.0215 0.0270 0.0232 0.0223 0.0222 0.0296 0.0322 0.0261 0.0277 0.0284 0.1731 0.1553 0.2329 0.2079 0.2049 0.2018 0.0217 0.0191 0.0273 0.0230 0.0182 E-Phenylitaconyl-CoA 0.0036 0.0053 0.0041 0.0048 0.0032 0.0055 0.0049 0.0048 0.0047 0.0043 0.0440 0.0428 0.0337 0.0384 0.0329 0.0383 0.0036 0.0040 0.0048 0.0035 0.0035 Estradiol acetate glucuronide 0.0054 0.0065 0.0062 0.0056 0.0074 0.0078 0.0072 0.0090 0.0078 0.0146 0.0589 0.0605 0.0559 0.0471 0.0450 0.0505 0.0067 0.0053 0.0068 0.0058 0.0037 Estriol Benzyl Ether 0.0043 0.0089 0.0077 0.0073 0.0116 0.0068 0.0064 0.0093 0.0089 0.0080 0.0427 0.0452 0.0529 0.0652 0.0529 0.0506 0.0047 0.0047 0.0081 0.0079 0.0042 ethyl 3-(4-methoxyphenyl)oxirane-2-carboxylate 0.0168 0.0235 0.0048 0.0184 0.0784 0.0295 0.0206 0.0181 0.1000 0.0064 0.1712 0.1795 0.1823 0.1576 0.1777 0.1694 0.0026 0.0003 0.0005 0.0415 0.0251 Ethyl 3-iodo-2E-acrylate 0.0057 0.0076 0.0059 0.0064 0.0067 0.0087 0.0088 0.0107 0.0077 0.0080 0.0577 0.0656 0.0584 0.0519 0.0538 0.0473 0.0061 0.0055 0.0067 0.0060 0.0046 Fe-coproporphyrin III;Coproheme III 0.0025 0.0031 0.0030 0.0042 0.0051 0.0053 0.0043 0.0062 0.0036 0.0040 0.0519 0.0494 0.0445 0.0437 0.0421 0.0363 0.0016 0.0043 0.0046 0.0051 0.0024 Fructosamine 0.0108 0.0118 0.0071 0.0068 0.0168 0.0180 0.0187 0.0189 0.0149 0.0122 0.0942 0.0936 0.0900 0.0902 0.0791 0.0917 0.0077 0.0068 0.0079 0.0120 0.0036 Fuca1-2GalÃ1-4[Fuca1-3]GlcNAcÃ-Sp 0.0053 0.0061 0.0052 0.0049 0.0071 0.0080 0.0073 0.0069 0.0068 0.0061 0.0606 0.0529 0.0491 0.0407 0.0458 0.0426 0.0044 0.0041 0.0052 0.0055 0.0034 Galabiosylceramide (d18:1/12:0) 0.0650 0.0860 0.0702 0.0717 0.0844 0.0844 0.0838 0.0738 0.0831 0.0757 0.6231 0.6388 0.5838 0.6078 0.5918 0.6170 0.0616 0.0524 0.0757 0.0675 0.0498 Galacturonic acid 0.0049 0.0087 0.0071 0.0034 0.0080 0.0129 0.0108 0.0165 0.0122 0.0121 0.0659 0.0728 0.0626 0.0598 0.0620 0.0636 0.0074 0.0031 0.0085 0.0043 0.0056 GalÃ1-3GalNAcÃ1-3Gala1-4GalÃ1-4GlcÃ-Sp 0.0044 0.0073 0.0070 0.0074 0.0081 0.0081 0.0099 0.0123 0.0102 0.0079 0.0749 0.0728 0.0557 0.0647 0.0588 0.0406 0.0056 0.0073 0.0072 0.0068 0.0051 gamma-Glutamylasparagine 0.0057 0.0155 0.0037 0.0104 0.0224 0.0111 0.0189 0.0057 0.0401 0.0046 0.0780 0.0718 0.0703 0.0638 0.0705 0.0691 0.0008 0.0001 0.0002 0.0112 0.0094 gamma-Glutamyl-beta-cyanoalanine 0.0036 0.0061 0.0039 0.0044 0.0054 0.0044 0.0058 0.0057 0.0056 0.0041 0.0396 0.0385 0.0372 0.0259 0.0376 0.0352 0.0026 0.0036 0.0040 0.0041 0.0027 gamma-L-Glutamyl-butirosin B 0.0068 0.0084 0.0071 0.0075 0.0065 0.0117 0.0121 0.0101 0.0090 0.0080 0.0867 0.0825 0.0675 0.0599 0.0676 0.0625 0.0069 0.0073 0.0087 0.0058 0.0042 gamma-L-Glutamyl-L-2-aminobutyrate 0.0016 0.0022 0.0010 0.0013 0.0024 0.0017 0.0027 0.0035 0.0018 0.0016 0.0131 0.0151 0.0138 0.0121 0.0142 0.0137 0.0011 0.0017 0.0014 0.0022 0.0008 gamma-L-Glutamyl-S-(hercyn-2-yl)-L-cysteine S-oxide 0.0100 0.0105 0.0095 0.0091 0.0118 0.0159 0.0124 0.0125 0.0121 0.0117 0.1193 0.1067 0.1002 0.1096 0.1018 0.1004 0.0225 0.0093 0.0124 0.0097 0.0075 Gamma-linolenyl carnitine 0.0011 0.0021 0.0018 0.0020 0.0019 0.0024 0.0025 0.0021 0.0025 0.0021 0.0169 0.0173 0.0173 0.0143 0.0160 0.0126 0.0012 0.0016 0.0024 0.0022 0.0013 Ganglioside GA2 (d18:1/12:0) 0.7112 1.6657 0.9347 1.2019 1.4897 1.0005 1.2354 1.1891 1.4589 0.8345 8.0809 8.2138 8.1363 7.7327 7.7697 7.7574 0.5117 0.6656 0.9107 1.3021 0.7284 Ganglioside GA2 (d18:1/18:0) 0.8935 1.0854 0.9049 1.2451 1.4878 1.2431 1.3519 1.2180 1.4682 1.0184 8.4946 8.0356 8.0431 7.4837 7.4364 7.4243 0.4679 0.5883 0.8303 0.7794 0.6056 Ganglioside GM3 (d18:0/12:0) 0.0037 0.0064 0.0037 0.0069 0.0074 0.0055 0.0049 0.0068 0.0082 0.0040 0.0520 0.0477 0.0398 0.0379 0.0312 0.0377 0.0035 0.0026 0.0034 0.0045 0.0041 Gln Val Ala 0.0044 0.0062 0.0047 0.0046 0.0054 0.0039 0.0065 0.0332 0.0064 0.0025 0.0639 0.0572 0.0638 0.0641 0.0645 0.0655 0.0029 0.0047 0.0034 0.0052 0.0030 Gln Val Lys 0.0499 0.0772 0.0644 0.0779 0.0691 0.0852 0.0870 0.0943 0.0884 0.0703 0.5590 0.5298 0.5874 0.5467 0.5726 0.5617 0.0453 0.0536 0.0782 0.0687 0.0457 Glu Arg Asn 0.0054 0.0074 0.0064 0.0073 0.0091 0.0092 0.0073 0.0099 0.0076 0.0073 0.0733 0.0767 0.0612 0.0655 0.0546 0.0509 0.0071 0.0064 0.0071 0.0070 0.0049 Glu His Ala 0.0255 0.0372 0.0278 0.0300 0.0332 0.0217 0.0423 0.1949 0.0413 0.0124 0.3680 0.3322 0.3984 0.3741 0.3760 0.3731 0.0168 0.0266 0.0234 0.0316 0.0217 Glu Pro Glu 0.0016 0.0036 0.0029 0.0030 0.0027 0.0026 0.0038 0.0034 0.0032 0.0020 0.0172 0.0138 0.0260 0.0259 0.0210 0.0166 0.0014 0.0016 0.0030 0.0029 0.0017 Gly Trp Lys 0.0121 0.0246 0.0152 0.0140 0.0135 0.0223 0.0339 0.0325 0.0189 0.0258 0.2147 0.1877 0.1797 0.1871 0.1655 0.1649 0.0294 0.0195 0.0235 0.0217 0.0142 Gulonic acid 0.1921 0.2429 0.1826 0.2563 0.2893 0.3106 0.3465 0.3885 0.3049 0.2926 2.1369 2.1380 2.1444 2.0663 2.1155 2.0778 0.1488 0.1413 0.2159 0.5253 0.1420 hexadec-7Z-enoic acid 0.0415 0.0569 0.0423 0.0470 0.0555 0.0303 0.0735 0.5254 0.0674 0.0173 0.5587 0.5135 0.6273 0.5808 0.6609 0.6404 0.0257 0.0391 0.0304 0.0423 0.0321 Hippurin-1 0.0263 0.0392 0.0306 0.0363 0.0371 0.0347 0.0497 0.0320 0.0338 0.0299 0.3468 0.3435 0.2692 0.2068 0.2949 0.2850 0.0236 0.0211 0.0307 0.0423 0.0264 His Glu Arg 0.0490 0.0741 0.0619 0.0687 0.0700 0.0774 0.0859 0.1201 0.0832 0.0642 0.7884 0.7296 0.9342 0.8832 0.8690 0.8577 0.0454 0.0517 0.0679 0.0708 0.0394 His His Glu 0.0025 0.0039 0.0031 0.0039 0.0037 0.0037 0.0049 0.0047 0.0039 0.0040 0.0329 0.0277 0.0271 0.0253 0.0259 0.0226 0.0028 0.0027 0.0031 0.0031 0.0021 Histidinyl-Glutamate 0.0021 0.0030 0.0028 0.0019 0.0027 0.0023 0.0042 0.0024 0.0026 0.0023 0.0210 0.0235 0.0239 0.0168 0.0242 0.0200 0.0014 0.0020 0.0016 0.0032 0.0022 His Trp His 0.0023 0.0069 0.0034 0.0041 0.0057 0.0022 0.0030 0.0439 0.0047 0.0017 0.0372 0.0331 0.0373 0.0269 0.0300 0.0260 0.0017 0.0018 0.0028 0.0033 0.0018 Idebenone 0.0303 0.0415 0.0389 0.0354 0.0369 0.0422 0.0488 0.0478 0.0428 0.0384 0.3185 0.3052 0.3085 0.3250 0.3079 0.2990 0.0374 0.0304 0.0379 0.0363 0.0248 Ile His Gln 0.0047 0.0077 0.0054 0.0053 0.0053 0.0075 0.0066 0.0066 0.0066 0.0061 0.0472 0.0517 0.0441 0.0332 0.0430 0.0432 0.0058 0.0039 0.0056 0.0079 0.0033 Ile-Trp-OH 0.0060 0.0078 0.0060 0.0053 0.0055 0.0074 0.0082 0.0078 0.0076 0.0061 0.0604 0.0529 0.0515 0.0580 0.0523 0.0523 0.0055 0.0051 0.0066 0.0067 0.0046 Inosine 0.1623 0.1658 0.1117 0.1605 0.2420 0.1203 0.3370 0.3966 0.2466 0.1305 1.4400 1.4438 1.4007 1.3496 1.3950 1.3455 0.1255 0.1331 0.0861 0.1580 0.1009 Isochapelieric acid methyl ester 0.0060 0.0082 0.0054 0.0064 0.0061 0.0076 0.0092 0.0096 0.0079 0.0075 0.0679 0.0611 0.0577 0.0492 0.0552 0.0517 0.0074 0.0053 0.0078 0.0063 0.0046 Isolimonic acid glucoside 0.0102 0.0177 0.0170 0.0185 0.0229 0.0206 0.0227 0.0141 0.0207 0.0133 0.1384 0.1369 0.1376 0.1117 0.1037 0.0962 0.0111 0.0103 0.0142 0.0148 0.0094 Isorhamnetin 0.0021 0.0039 0.0032 0.0032 0.0039 0.0039 0.0042 0.0032 0.0040 0.0029 0.0288 0.0294 0.0274 0.0236 0.0213 0.0243 0.0025 0.0028 0.0024 0.0037 0.0031 Isovalerylglutamic acid 0.0038 0.0052 0.0025 0.0056 0.0060 0.0040 0.0101 0.0060 0.0045 0.0039 0.0371 0.0355 0.0326 0.0298 0.0296 0.0305 0.0018 0.0034 0.0042 0.0057 0.0025 Isovalerylsarcosine 0.0053 0.0073 0.0017 0.0063 0.0220 0.0058 0.0065 0.0047 0.0327 0.0018 0.0554 0.0507 0.0573 0.0497 0.0477 0.0487 0.0011 0.0004 0.0005 0.0139 0.0050 IV2Fuc-nLc4Cer 0.0092 0.0078 0.0086 0.0083 0.0070 0.0148 0.0127 0.0106 0.0080 0.0134 0.1128 0.1071 0.0770 0.0794 0.0723 0.0770 0.0115 0.0090 0.0120 0.0074 0.0046 Limaprost 0.0102 0.0163 0.0122 0.0127 0.0144 0.0134 0.0157 0.0180 0.0169 0.0116 0.1057 0.1040 0.1037 0.1088 0.1062 0.1035 0.0070 0.0083 0.0157 0.0147 0.0058 Linolenic Acid ethyl ester 0.0321 0.0667 0.0334 0.0490 0.0592 0.0437 0.0501 0.0679 0.0710 0.0303 0.3397 0.3368 0.3327 0.2805 0.3290 0.3278 0.0161 0.0220 0.0187 0.0439 0.0285 Lipoxin A5 0.0048 0.0075 0.0075 0.0058 0.0063 0.0085 0.0081 0.0099 0.0074 0.0070 0.0654 0.0518 0.0523 0.0522 0.0582 0.0567 0.0044 0.0050 0.0083 0.0079 0.0049 Loquatifolin A 0.0021 0.0032 0.0029 0.0034 0.0034 0.0040 0.0040 0.0056 0.0037 0.0031 0.0465 0.0297 0.0239 0.0273 0.0264 0.0227 0.0018 0.0022 0.0038 0.0040 0.0019 LPIM3(19:0/0:0) 0.0042 0.0051 0.0040 0.0061 0.0051 0.0064 0.0082 0.0086 0.0066 0.0061 0.0530 0.0552 0.0553 0.0415 0.0514 0.0481 0.0056 0.0059 0.0053 0.0054 0.0041 LTB5 0.0043 0.0055 0.0036 0.0070 0.0091 0.0051 0.0081 0.0083 0.0089 0.0040 0.0434 0.0433 0.0425 0.0380 0.0346 0.0355 0.0017 0.0035 0.0036 0.0047 0.0047 Lys Ala His 0.0624 0.0875 0.0787 0.0698 0.0771 0.0771 0.0878 0.1175 0.0823 0.0616 0.5790 0.6060 0.6765 0.5880 0.4772 0.5823 0.0671 0.0517 0.0686 0.0593 0.0452 Lys-Nap-OH 0.0136 0.0185 0.0129 0.0160 0.0175 0.0148 0.0169 0.0352 0.0181 0.0104 0.1407 0.1294 0.1330 0.1243 0.1242 0.1205 0.0085 0.0109 0.0133 0.0128 0.0095 "LysoPA(20:2(11Z_14Z)/0:0)" 0.0028 0.0037 0.0027 0.0037 0.0039 0.0037 0.0039 0.0043 0.0038 0.0035 0.0300 0.0281 0.0238 0.0257 0.0312 0.0250 0.0022 0.0028 0.0029 0.0033 0.0027 LysoPA(22:0/0:0) 0.2313 0.3865 0.3145 0.3829 0.3481 0.3554 0.4305 0.3861 0.4078 0.2688 2.4962 2.4759 2.4798 2.1671 2.3776 2.3804 0.1588 0.2303 0.2978 0.3102 0.1869 "LysoPE(0:0/24:6(6Z_9Z_12Z_15Z_18Z_21Z))" 0.4725 0.8224 0.6126 0.5690 0.7562 0.7572 0.8057 0.6522 0.8837 0.6050 4.9945 4.9605 4.9921 4.2655 4.7079 4.6353 0.3191 0.3569 0.5503 0.6127 0.4168 Maleic acid homopolymer 0.0032 0.0054 0.0049 0.0038 0.0031 0.0051 0.0058 0.0050 0.0062 0.0047 0.0370 0.0385 0.0354 0.0361 0.0317 0.0348 0.0028 0.0040 0.0038 0.0053 0.0046 Marmesin rutinoside 0.0307 0.0419 0.0346 0.0361 0.0434 0.0386 0.0483 0.0645 0.0484 0.0315 0.3309 0.3141 0.3196 0.3154 0.3349 0.3248 0.0262 0.0283 0.0344 0.0334 0.0259 Met Asn Asn 0.0048 0.0088 0.0066 0.0074 0.0074 0.0056 0.0119 0.0119 0.0077 0.0077 0.0678 0.0620 0.0539 0.0604 0.0534 0.0540 0.0045 0.0060 0.0065 0.0083 0.0048 Methionyl-Glutamate 0.0042 0.0064 0.0043 0.0055 0.0081 0.0059 0.0078 0.0112 0.0078 0.0053 0.0457 0.0514 0.0412 0.0415 0.0429 0.0428 0.0033 0.0038 0.0046 0.0073 0.0028 "Methyl 2_3_6-tri-O-galloyl-beta-D-glucopyranoside" 0.1341 0.0966 0.1149 0.1121 0.1268 0.1613 0.1942 0.1312 0.1426 0.1426 1.1430 1.1227 1.0573 1.0340 1.0467 1.0102 0.0803 0.1100 0.1357 0.1764 0.0696 Methyl 7Z-hexadecenoate 0.0031 0.0053 0.0032 0.0034 0.0048 0.0023 0.0047 0.0440 0.0052 0.0016 0.0458 0.0422 0.0474 0.0514 0.0520 0.0462 0.0014 0.0014 0.0033 0.0039 0.0020 methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate 0.0429 0.0532 0.0514 0.0462 0.0485 0.0609 0.0599 0.0854 0.0562 0.0600 0.4731 0.4470 0.4615 0.4409 0.4422 0.4381 0.0557 0.0438 0.0567 0.0471 0.0329 Methyl isobutyrate 0.0011 0.0019 0.0012 0.0012 0.0015 0.0014 0.0026 0.0019 0.0017 0.0026 0.0170 0.0166 0.0097 0.0111 0.0108 0.0106 0.0013 0.0009 0.0014 0.0018 0.0013 Methylisocitric acid 0.0039 0.0066 0.0041 0.0076 0.0085 0.0056 0.0088 0.0081 0.0097 0.0042 0.0495 0.0353 0.0426 0.0418 0.0381 0.0291 0.0029 0.0031 0.0042 0.0046 0.0025 Methyl Phenylglyoxalate 0.0006 0.0014 0.0012 0.0010 0.0007 0.0011 0.0018 0.0021 0.0018 0.0010 0.0092 0.0105 0.0092 0.0083 0.0092 0.0083 0.0004 0.0006 0.0009 0.0034 0.0012 "MG(0:0/18:4(6Z_9Z_12Z_15Z)/0:0)" 0.0064 0.0097 0.0072 0.0082 0.0086 0.0091 0.0091 0.0127 0.0095 0.0075 0.0799 0.0668 0.0627 0.0656 0.0647 0.0619 0.0061 0.0061 0.0089 0.0071 0.0048 "MG(0:0/24:6(6Z_9Z_12Z_15Z_18Z_21Z)/0:0)" 0.4275 0.7609 0.4005 0.6476 0.7981 0.6102 0.5352 0.6359 0.7648 0.5191 4.6527 4.6036 4.6117 4.3295 4.4806 4.4848 0.3401 0.4179 0.4372 0.5976 0.4360 MG(13:0/0:0/0:0) 0.0029 0.0057 0.0054 0.0040 0.0043 0.0027 0.0047 0.0077 0.0047 0.0015 0.0308 0.0321 0.0288 0.0261 0.0260 0.0185 0.0018 0.0019 0.0027 0.0051 0.0035 "MG(18:2(9Z_12Z)/0:0/0:0)" 0.0100 0.0165 0.0063 0.0132 0.0171 0.0054 0.0183 0.0486 0.0223 0.0048 0.0811 0.0867 0.0855 0.0797 0.0841 0.0853 0.0054 0.0049 0.0058 0.0087 0.0039 "MG(18:3(6Z_9Z_12Z)/0:0/0:0)" 0.0054 0.0094 0.0037 0.0043 0.0060 0.0026 0.0079 0.0179 0.0082 0.0035 0.0434 0.0396 0.0394 0.0392 0.0366 0.0350 0.0030 0.0021 0.0023 0.0067 0.0018 MIPC(d18:0/16:0(2OH)) 0.0325 0.0788 0.0278 0.0634 0.0826 0.0459 0.0368 0.0486 0.0735 0.0380 0.4110 0.3904 0.3671 0.3486 0.3655 0.3479 0.0214 0.0330 0.0292 0.0536 0.0394 MIPC(d18:0/22:0) 0.0094 0.0137 0.0106 0.0105 0.0108 0.0107 0.0130 0.0157 0.0134 0.0084 0.1027 0.0981 0.0972 0.0888 0.0867 0.0821 0.0074 0.0076 0.0093 0.0096 0.0079 MIPC(t20:0/26:0(2OH)) 0.0033 0.0049 0.0045 0.0049 0.0043 0.0049 0.0080 0.0086 0.0059 0.0043 0.0498 0.0427 0.0397 0.0339 0.0381 0.0373 0.0030 0.0030 0.0039 0.0065 0.0052 Monomethyl glutaric acid 0.0161 0.0423 0.0183 0.0244 0.0292 0.0041 0.0064 0.0134 0.0207 0.0118 0.1362 0.1220 0.1322 0.1182 0.1313 0.1328 0.0170 0.0063 0.0208 0.0100 0.0015 Myristic Acid ethyl ester 0.0555 0.0944 0.0752 0.0965 0.0949 0.1020 0.1083 0.1006 0.1096 0.0884 0.6791 0.6557 0.6739 0.5589 0.6593 0.6809 0.0505 0.0606 0.0699 0.0770 0.0582 N-(2^-(4-benzenesulfonamide)-ethyl) arachidonoyl amine 0.0193 0.0119 0.0136 0.0171 0.0141 0.0151 0.0120 0.0229 0.0171 0.0163 0.2652 0.2679 0.2592 0.2396 0.2449 0.2515 0.0138 0.0111 0.0122 0.0105 0.0083 N2-Acetyl-L-aminoadipyl-delta-phosphate 0.0042 0.0063 0.0050 0.0044 0.0063 0.0055 0.0075 0.0091 0.0065 0.0059 0.0524 0.0502 0.0445 0.0400 0.0476 0.0427 0.0039 0.0043 0.0056 0.0057 0.0032 N6-cis-p-Coumaroylserotonin 0.0034 0.0045 0.0038 0.0037 0.0041 0.0049 0.0050 0.0038 0.0045 0.0042 0.0361 0.0361 0.0285 0.0323 0.0313 0.0314 0.0038 0.0034 0.0038 0.0039 0.0026 N-a-Acetyl-L-arginine 0.0039 0.0039 0.0028 0.0027 0.0030 0.0060 0.0065 0.0032 0.0048 0.0063 0.0241 0.0250 0.0222 0.0218 0.0213 0.0209 0.0053 0.0033 0.0043 0.0089 0.0050 N-Acetyl-D-galactosamine 1-phosphate 0.0208 0.0240 0.0228 0.0299 0.0332 0.0298 0.0359 0.0317 0.0290 0.0309 0.2460 0.2475 0.2227 0.2205 0.2181 0.2194 0.0162 0.0218 0.0319 0.0387 0.0135 N-Acetyl-D-galactosaminyldiphosphoundecaprenol 0.0404 0.1118 0.0590 0.0787 0.0857 0.0732 0.0744 0.0696 0.0914 0.0517 0.5592 0.5599 0.5220 0.4480 0.4716 0.4769 0.0470 0.0441 0.0615 0.0920 0.0438 N-Acetyl-L-tyrosine 0.0045 0.0059 0.0050 0.0058 0.0082 0.0047 0.0063 0.0098 0.0063 0.0063 0.0559 0.0531 0.0449 0.0456 0.0490 0.0411 0.0034 0.0043 0.0053 0.0069 0.0020 Neu5Aca2-3GalÃ1-4GlcÃ-Sp 0.0123 0.0146 0.0171 0.0145 0.0177 0.0232 0.0209 0.0076 0.0187 0.0178 0.1677 0.1511 0.1232 0.1214 0.1175 0.1164 0.0167 0.0158 0.0120 0.0180 0.0154 Neu5Gca2-3GalÃ1-4GlcÃ-Sp 0.0033 0.0053 0.0036 0.0038 0.0053 0.0047 0.0051 0.0063 0.0036 0.0039 0.0415 0.0444 0.0350 0.0318 0.0289 0.0306 0.0034 0.0030 0.0041 0.0041 0.0022 NeuAcalpha2-3Galbeta-Cer(d18:1/16:0) 0.0240 0.0303 0.0264 0.0308 0.0310 0.0424 0.0397 0.0398 0.0373 0.0367 0.2975 0.3000 0.2620 0.2373 0.2426 0.2432 0.0251 0.0229 0.0278 0.0259 0.0178 NeuAcalpha2-3Galbeta-Cer(d18:1/20:0) 0.0222 0.0252 0.0197 0.0262 0.0301 0.0293 0.0305 0.0281 0.0299 0.0230 0.2014 0.2160 0.1877 0.1821 0.1667 0.1601 0.0129 0.0158 0.0206 0.0178 0.0138 Neurokinin A;Substance K;Neuromedin L 0.0247 0.0391 0.0277 0.0289 0.0316 0.0428 0.0363 0.0246 0.0397 0.0290 0.2832 0.2832 0.2265 0.2131 0.2136 0.2148 0.0226 0.0205 0.0282 0.0258 0.0176 Neuromedin N (1-4) 0.0076 0.0131 0.0113 0.0130 0.0116 0.0115 0.0145 0.0147 0.0150 0.0093 0.0914 0.0901 0.0805 0.0708 0.0753 0.0747 0.0092 0.0086 0.0073 0.0107 0.0046 N-gamma-Glutamylglutamine 0.0006 0.0015 0.0016 0.0012 0.0015 0.0014 0.0013 0.0016 0.0016 0.0013 0.0121 0.0110 0.0105 0.0078 0.0100 0.0080 0.0005 0.0010 0.0010 0.0050 0.0010 N-Glycolylneuraminic acid 0.0055 0.0050 0.0044 0.0068 0.0069 0.0052 0.0102 0.0096 0.0070 0.0062 0.0540 0.0541 0.0491 0.0452 0.0451 0.0428 0.0023 0.0045 0.0063 0.0079 0.0027 N-lactoyl-Leucine 0.0276 0.0649 0.0391 0.0473 0.0743 0.0434 0.0664 0.0781 0.0710 0.0515 0.3793 0.3773 0.3770 0.3728 0.3734 0.3791 0.0196 0.0261 0.0373 0.0927 0.0411 N-lactoyl-Methionine 0.0052 0.0107 0.0059 0.0073 0.0135 0.0066 0.0103 0.0132 0.0103 0.0084 0.0619 0.0643 0.0538 0.0551 0.0591 0.0606 0.0033 0.0044 0.0072 0.0136 0.0063 N-lactoyl-Phenylalanine 0.0152 0.0344 0.0202 0.0257 0.0422 0.0232 0.0367 0.0378 0.0339 0.0237 0.1969 0.1961 0.1922 0.1917 0.1828 0.1898 0.0101 0.0137 0.0206 0.0439 0.0178 N-lactoyl-Tyrosine 0.0041 0.0076 0.0059 0.0072 0.0119 0.0070 0.0107 0.0110 0.0086 0.0068 0.0600 0.0618 0.0522 0.0509 0.0552 0.0552 0.0032 0.0046 0.0069 0.0160 0.0062 N-lactoyl-Valine 0.0053 0.0072 0.0059 0.0076 0.0077 0.0092 0.0093 0.0083 0.0090 0.0078 0.0611 0.0590 0.0573 0.0520 0.0481 0.0553 0.0051 0.0047 0.0062 0.0060 0.0044 N-oleoyl histidine 0.0661 0.1281 0.0746 0.1099 0.1327 0.1078 0.1006 0.0955 0.1280 0.0963 0.8054 0.7982 0.7785 0.7356 0.7579 0.7722 0.0694 0.0762 0.0805 0.0981 0.0756 N-palmitoyl glutamine 0.0072 0.0274 0.0133 0.0160 0.0103 0.0217 0.0326 0.0270 0.0322 0.0186 0.1525 0.1500 0.1338 0.1367 0.1369 0.1423 0.0095 0.0172 0.0188 0.0221 0.0101 O-Hexanoyl-adnosine monophosphate 0.0012 0.0021 0.0016 0.0014 0.0025 0.0019 0.0034 0.0037 0.0017 0.0017 0.0159 0.0157 0.0152 0.0163 0.0156 0.0154 0.0015 0.0014 0.0015 0.0027 0.0014 Oleic acid(d2) 0.0839 0.1151 0.1021 0.1167 0.1241 0.1354 0.1283 0.1278 0.1405 0.1170 0.8509 0.7857 0.8717 0.8482 0.8433 0.8618 0.0631 0.0681 0.0923 0.0866 0.0641 omega-Cadinene 0.0003 0.0005 0.0004 0.0003 0.0002 0.0004 0.0004 0.0006 0.0005 0.0004 0.0027 0.0031 0.0032 0.0024 0.0038 0.0030 0.0001 0.0002 0.0004 0.0004 0.0002 Oudemansin A 0.0035 0.0157 0.0032 0.0074 0.0128 0.0059 0.0140 0.0062 0.0214 0.0039 0.0540 0.0549 0.0460 0.0408 0.0440 0.0435 0.0011 0.0002 0.0004 0.0082 0.0050 Oxalosuccinic acid 0.0138 0.0206 0.0169 0.0200 0.0215 0.0214 0.0220 0.0232 0.0193 0.0194 0.1498 0.1695 0.1743 0.1519 0.1185 0.1341 0.0166 0.0137 0.0192 0.0190 0.0137 Oxidized glutathione 0.7643 0.5374 0.6581 0.7064 0.6832 0.9483 1.1591 0.7995 0.7805 0.7602 6.6099 6.5946 6.0802 5.8555 5.9851 5.8678 0.4328 0.6896 0.7605 0.9273 0.4586 PA(15:0/0:0) 0.2764 0.4814 0.3493 0.3540 0.3852 0.4011 0.4782 0.5666 0.4869 0.3104 3.0823 2.9895 3.1474 2.9844 3.1362 3.1291 0.1978 0.2408 0.4348 0.4198 0.2020 "PA(17:2(9Z_12Z)/18:4(6Z_9Z_12Z_15Z))" 0.0076 0.0125 0.0084 0.0095 0.0101 0.0110 0.0139 0.0169 0.0127 0.0085 0.1019 0.0939 0.0929 0.0787 0.0759 0.0805 0.0083 0.0081 0.0109 0.0114 0.0055 "PA(17:2(9Z_12Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.0144 0.0216 0.0170 0.0216 0.0200 0.0241 0.0242 0.0204 0.0226 0.0207 0.1675 0.1672 0.1512 0.1453 0.1359 0.1405 0.0146 0.0157 0.0219 0.0188 0.0134 PA(18:1(9Z)/0:0)[U] 0.0084 0.0096 0.0081 0.0107 0.0120 0.0112 0.0123 0.0120 0.0125 0.0073 0.0910 0.0822 0.0767 0.0696 0.0671 0.0760 0.0045 0.0066 0.0075 0.0088 0.0068 PA(18:1(9Z)/14:1(9Z)) 0.0044 0.0057 0.0041 0.0036 0.0048 0.0032 0.0031 0.0027 0.0034 0.0014 0.0329 0.0350 0.0272 0.0264 0.0283 0.0260 0.0025 0.0041 0.0074 0.0027 0.0019 PA(18:1(9Z)/15:0) 0.0039 0.0046 0.0035 0.0032 0.0048 0.0048 0.0045 0.0046 0.0044 0.0045 0.0324 0.0259 0.0403 0.0284 0.0348 0.0308 0.0046 0.0039 0.0048 0.0042 0.0025 PA(20:1(11Z)/0:0) 0.0079 0.0096 0.0069 0.0074 0.0128 0.0063 0.0098 0.0113 0.0092 0.0087 0.0805 0.0755 0.0669 0.0599 0.0600 0.0619 0.0065 0.0053 0.0069 0.0080 0.0046 "PA(20:2(11Z_14Z)/15:0)" 0.0243 0.0338 0.0229 0.0252 0.0296 0.0285 0.0367 0.0476 0.0354 0.0227 0.2237 0.2247 0.2599 0.2329 0.2513 0.2475 0.0183 0.0196 0.0268 0.0257 0.0189 "PA(22:2(13Z_16Z)/22:4(7Z_10Z_13Z_16Z))" 0.3494 0.5220 0.4529 0.5295 0.4516 0.4921 0.9104 0.6987 0.6077 0.5398 3.2693 3.5770 4.0690 3.5216 3.5656 3.5598 0.2887 0.4391 0.5410 0.6095 0.3927 "PA(22:5(4Z_7Z_10Z_13Z_16Z)/22:0)" 0.3063 0.6387 0.5178 0.5700 0.5241 0.6964 0.6312 0.6647 0.7782 0.4580 4.0470 4.1689 4.2534 4.0491 4.0662 4.0861 0.3743 0.4608 0.3015 0.4255 0.4735 "PA(24:0/18:3(6Z_9Z_12Z))" 0.0606 0.1118 0.0597 0.0668 0.0844 0.0920 0.0798 0.0850 0.0779 0.0891 0.6882 0.6542 0.8070 0.7001 0.6524 0.7294 0.0776 0.0539 0.0728 0.0654 0.0469 "PA(24:1(15Z)/22:5(4Z_7Z_10Z_13Z_16Z))" 0.5719 0.6929 0.5874 0.5607 0.7717 0.6619 0.6758 0.7139 0.6840 0.7301 5.0563 5.2625 5.2535 5.2131 5.2088 5.2615 0.5514 0.5279 0.7679 0.5583 0.4370 PA(24:1(15Z)/24:1(15Z)) 0.0093 0.0125 0.0084 0.0100 0.0100 0.0084 0.0136 0.0187 0.0125 0.0072 0.1029 0.0949 0.0913 0.0894 0.0938 0.0945 0.0062 0.0070 0.0082 0.0091 0.0062 PA(8:0/i-12:0) 0.0619 0.1104 0.0966 0.0905 0.1131 0.0869 0.0724 0.0863 0.1052 0.0471 0.7524 0.7829 0.6780 0.5733 0.5627 0.5498 0.0493 0.0513 0.0804 0.0655 0.0562 PA(a-21:0/i-19:0) 0.1238 0.1558 0.1297 0.1337 0.1538 0.1902 0.1560 0.1920 0.1545 0.1633 1.2908 1.2603 1.1917 1.1919 1.1552 1.2178 0.1317 0.1121 0.1700 0.1085 0.0688 Palmitoleic Acid ethyl ester 0.2710 0.5537 0.3611 0.3909 0.5267 0.2766 0.4903 1.8869 0.6143 0.1906 3.1079 3.1916 3.8286 3.4613 3.6254 3.5438 0.1567 0.1938 0.2913 0.3476 0.2439 Panaquinquecol 2 0.0307 0.0379 0.0324 0.0313 0.0361 0.0455 0.0427 0.0487 0.0382 0.0411 0.2987 0.3138 0.3058 0.2807 0.3109 0.2773 0.0312 0.0298 0.0395 0.0278 0.0218 PA(O-16:0/12:0) 0.0029 0.0035 0.0038 0.0038 0.0037 0.0035 0.0041 0.0027 0.0049 0.0042 0.0357 0.0203 0.0282 0.0238 0.0294 0.0266 0.0019 0.0019 0.0017 0.0029 0.0019 PA(O-16:0/14:0) 0.0076 0.0105 0.0103 0.0116 0.0085 0.0117 0.0132 0.0126 0.0127 0.0097 0.0867 0.0701 0.0922 0.0849 0.0879 0.0824 0.0060 0.0081 0.0121 0.0107 0.0067 PA(P-16:0/16:1(9Z)) 0.0734 0.1221 0.1034 0.1260 0.1069 0.1317 0.1335 0.1259 0.1398 0.1060 0.8580 0.7789 0.9032 0.8423 0.8941 0.8607 0.0639 0.0822 0.1274 0.1096 0.0707 "PA(P-16:0/18:3(6Z_9Z_12Z))" 0.0146 0.0300 0.0214 0.0205 0.0222 0.0223 0.0275 0.0282 0.0296 0.0173 0.1794 0.1639 0.1717 0.1601 0.1657 0.1577 0.0093 0.0119 0.0280 0.0280 0.0111 PA(P-16:0/20:1(11Z)) 0.0031 0.0048 0.0048 0.0034 0.0056 0.0057 0.0053 0.0055 0.0048 0.0062 0.0451 0.0441 0.0390 0.0416 0.0392 0.0361 0.0039 0.0027 0.0052 0.0043 0.0029 "PA(P-16:0/20:5(5Z_8Z_11Z_14Z_17Z))" 0.0977 0.1963 0.1328 0.1331 0.1386 0.1493 0.1812 0.1957 0.1916 0.1082 1.0871 1.0354 1.1193 1.0439 1.1208 1.0981 0.0539 0.0757 0.1841 0.1740 0.0673 Parapyruvate;4-Hydroxy-4-methyl-2-oxoglutarate 0.0056 0.0097 0.0198 0.0077 0.0027 0.0290 0.0471 0.0153 0.0366 0.0237 0.1269 0.1259 0.1196 0.1137 0.1197 0.1290 0.0031 0.0132 0.0080 0.0457 0.0276 PC(13:0/0:0)[U] 1.5784 3.0775 1.7905 2.6727 3.2360 2.6011 2.3623 2.2204 3.1071 2.3219 19.3036 19.2780 18.8726 17.7516 18.3024 18.4138 1.6637 1.8257 1.9559 2.3942 1.8261 "PC(14:2(Z)l8_8/0:0)[U]" 0.0139 0.0334 0.0144 0.0231 0.0327 0.0190 0.0197 0.0208 0.0298 0.0196 0.1781 0.1826 0.1635 0.1550 0.1701 0.1657 0.0115 0.0150 0.0173 0.0316 0.0184 PC(15:0/0:0)[S] 1.9300 2.8927 2.4325 2.9281 2.9764 3.4843 3.6279 3.5824 3.5692 3.0051 23.2791 22.7727 22.6937 20.4240 21.6481 21.4991 1.9449 1.9591 2.2879 2.3205 1.6648 PC(16:1(9Z)/0:0)[U] 0.0097 0.0200 0.0125 0.0205 0.0244 0.0133 0.0175 0.0177 0.0231 0.0118 0.1329 0.1317 0.1287 0.1104 0.1168 0.1206 0.0072 0.0099 0.0116 0.0204 0.0113 "PC(18:2(9Z_12Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.0239 0.0329 0.0260 0.0247 0.0323 0.0323 0.0285 0.0318 0.0319 0.0311 0.2418 0.2447 0.2319 0.2123 0.2117 0.2209 0.0217 0.0217 0.0326 0.0267 0.0194 "PC(19:3(10Z_13Z_16Z)/0:0)" 0.3147 0.5182 0.3426 0.4180 0.4751 0.4602 0.4998 0.5448 0.5816 0.3442 3.0848 3.1796 3.1253 2.8102 2.9257 2.9676 0.2236 0.2503 0.2068 0.3625 0.2760 "PC(20:3(8Z_11Z_14Z)/0:0)" 0.0226 0.0385 0.0204 0.0251 0.0349 0.0282 0.0309 0.0430 0.0409 0.0190 0.2209 0.2210 0.2050 0.1809 0.2013 0.1912 0.0116 0.0129 0.0112 0.0241 0.0163 "PC(20:4(5Z_8Z_11Z_14Z)/0:0)" 0.0439 0.0585 0.0526 0.0599 0.0561 0.0673 0.0748 0.0740 0.0680 0.0513 0.4594 0.4496 0.4424 0.4163 0.4193 0.4156 0.0358 0.0433 0.0535 0.0489 0.0302 "PC(20:5(5Z_8Z_11Z_14Z_17Z)/18:0)" 0.1073 0.2121 0.1756 0.1861 0.1759 0.2353 0.1916 0.2035 0.2457 0.1587 1.4446 1.4641 1.4893 1.3980 1.5046 1.4700 0.1584 0.1459 0.1116 0.1447 0.1486 "PC(22:2(13Z_16Z)/24:1(15Z))" 0.0056 0.0071 0.0060 0.0063 0.0061 0.0067 0.0075 0.0105 0.0079 0.0055 0.0627 0.0581 0.0595 0.0504 0.0470 0.0519 0.0048 0.0047 0.0051 0.0058 0.0043 "PC(22:5(4Z_7Z_10Z_13Z_16Z)/P-18:1(11Z))" 0.6339 0.7794 0.6554 0.7901 0.8397 0.8509 1.0069 1.0826 0.8963 0.7341 6.1292 5.8994 6.1834 5.7554 5.8607 5.7697 0.5485 0.5883 0.8014 0.7405 0.5372 "PC(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/0:0)" 0.0267 0.0370 0.0294 0.0261 0.0350 0.0430 0.0380 0.0329 0.0393 0.0345 0.2716 0.2677 0.2479 0.2412 0.2230 0.2405 0.0222 0.0206 0.0302 0.0270 0.0195 PC(23:0/26:0)[U] 0.0071 0.0113 0.0097 0.0117 0.0122 0.0142 0.0141 0.0157 0.0132 0.0124 0.1173 0.1030 0.0917 0.0861 0.0793 0.0750 0.0091 0.0095 0.0122 0.0090 0.0076 "PC(DiMe(11_3)/DiMe(9_5))" 0.0756 0.0959 0.0692 0.0580 0.0887 0.0805 0.0789 0.0737 0.0879 0.0747 0.6010 0.6067 0.5995 0.5629 0.5779 0.5883 0.0564 0.0478 0.0747 0.0713 0.0516 PC(O-12:0/2:0)[U] 0.0459 0.0871 0.0713 0.0837 0.0972 0.0929 0.0803 0.0757 0.0975 0.0993 0.6082 0.6116 0.5690 0.5666 0.5882 0.5451 0.0463 0.0583 0.0805 0.0811 0.0538 PC(O-14:0/2:0)[U] 0.0698 0.1149 0.0808 0.1164 0.1517 0.1083 0.0997 0.1023 0.1415 0.1145 0.7646 0.7599 0.7267 0.7382 0.7429 0.7369 0.0410 0.0367 0.1010 0.0968 0.0687 PC(O-15:0/2:0)[U] 1.7585 2.2032 1.8172 2.2579 2.6235 2.5046 2.6308 2.6429 2.7120 2.1799 17.1407 16.3644 16.6986 16.0559 15.5974 15.6768 1.1849 1.3705 1.9041 1.7128 1.2433 PC(O-18:0/O-2:1(1E)) 0.3419 0.4233 0.3458 0.4312 0.4862 0.4785 0.5025 0.5059 0.5151 0.4224 3.7574 3.0840 3.1621 3.0733 3.0704 3.0040 0.2294 0.2685 0.3713 0.3296 0.2449 PC(O-18:1(9E)/0:0)[S] 0.3491 0.4433 0.3999 0.4687 0.4460 0.6035 0.6843 0.5408 0.6129 0.5271 4.6450 4.3681 4.0816 3.1622 3.6214 3.3328 0.3589 0.3293 0.3709 0.3573 0.2586 PC(O-18:1(9E)/2:0)[U] 0.0288 0.0313 0.0307 0.0327 0.0345 0.0436 0.0421 0.0440 0.0415 0.0398 0.3200 0.3123 0.2730 0.2564 0.2668 0.2650 0.0255 0.0261 0.0318 0.0301 0.0211 PC(O-8:0/O-1:0)[U] 0.0028 0.0039 0.0039 0.0028 0.0040 0.0038 0.0044 0.0046 0.0049 0.0044 0.0347 0.0333 0.0324 0.0306 0.0326 0.0317 0.0043 0.0029 0.0038 0.0036 0.0023 "PC(P-16:0/22:2(13Z_16Z))" 0.3074 0.4500 0.3510 0.3316 0.5010 0.4612 0.3347 0.4416 0.4521 0.3860 3.5185 3.5687 3.5650 3.4938 3.4759 3.5308 0.3878 0.3012 0.3500 0.2773 0.2771 "PC(P-20:0/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.0973 0.1185 0.0822 0.0814 0.1192 0.1174 0.1151 0.1398 0.1300 0.1051 0.8229 0.7502 0.7132 0.6968 0.7419 0.6800 0.0764 0.0753 0.1062 0.0961 0.0640 PE(14:1(9Z)/0:0) 0.0122 0.0167 0.0141 0.0136 0.0179 0.0193 0.0199 0.0228 0.0181 0.0374 0.1474 0.1444 0.1230 0.1244 0.1145 0.1243 0.0152 0.0135 0.0168 0.0134 0.0097 PE(16:1(9Z)/22:1(13Z)) 0.2564 0.3246 0.2692 0.2550 0.3474 0.3065 0.2984 0.3317 0.3119 0.3337 2.5002 2.5489 2.4622 2.3932 2.3793 2.3843 0.2644 0.2417 0.3437 0.2507 0.1932 PE(18:1(9Z)/0:0) 1.6761 2.9902 1.5481 2.5485 3.1565 2.3845 2.0613 2.4189 3.0165 2.0149 18.4305 18.0796 17.9715 16.7286 17.4660 17.1934 1.3067 1.6276 1.6795 2.2989 1.7128 "PE(18:4(6Z_9Z_12Z_15Z)/18:4(6Z_9Z_12Z_15Z))" 0.0064 0.0092 0.0088 0.0109 0.0095 0.0107 0.0100 0.0115 0.0115 0.0093 0.0905 0.0841 0.0739 0.0678 0.0822 0.0706 0.0069 0.0078 0.0102 0.0079 0.0060 PE(20:1(11Z)/0:0) 0.0803 0.1610 0.0784 0.1306 0.1209 0.1292 0.0990 0.1474 0.1676 0.0896 0.9152 0.8907 0.8902 0.8826 0.8562 0.8459 0.0839 0.0673 0.0756 0.1178 0.0858 "PE(20:3(5Z_8Z_11Z)/14:0)" 0.0517 0.1383 0.0779 0.0699 0.0837 0.0630 0.0519 0.0572 0.0570 0.0749 0.9296 0.8675 0.8687 0.8213 0.8096 0.8539 0.1543 0.1526 0.1429 0.1345 0.0720 "PE(20:3(8Z_11Z_14Z)/0:0)" 0.1479 0.3162 0.1337 0.2076 0.2713 0.2306 0.1938 0.2170 0.2918 0.1892 1.6262 1.6071 1.5922 1.4935 1.5667 1.5556 0.1014 0.1168 0.1508 0.2927 0.1614 "PE(20:3(8Z_11Z_14Z)/14:1(9Z))" 0.0055 0.0138 0.0070 0.0053 0.0068 0.0069 0.0043 0.0045 0.0061 0.0081 0.0984 0.0970 0.0809 0.0774 0.0746 0.0792 0.0163 0.0177 0.0105 0.0111 0.0063 "PE(20:4(5Z_8Z_11Z_14Z)/0:0)" 1.9393 3.9552 2.9515 3.5016 3.4008 3.4279 3.7160 3.4550 4.0141 2.4320 23.7866 23.8301 23.4137 20.9408 21.8258 21.8143 2.0793 2.1100 2.4809 3.2532 1.8170 PE(22:1(13Z)/14:0) 0.1612 0.3306 0.2638 0.2870 0.2689 0.3463 0.3013 0.3443 0.3757 0.2631 2.3387 2.4052 2.2751 2.1979 2.1478 2.2855 0.2563 0.2359 0.1739 0.2206 0.2289 "PE(22:1(13Z)/18:3(9Z_12Z_15Z))" 0.2453 0.2979 0.2586 0.2717 0.2965 0.3563 0.3198 0.3900 0.2996 0.3229 2.4037 2.4623 2.3570 2.2857 2.2472 2.3914 0.2749 0.2168 0.3317 0.2231 0.1348 "PE(22:4(7Z_10Z_13Z_16Z)/0:0)" 0.7576 1.2688 1.0220 1.2235 1.1328 1.1449 1.3987 1.2526 1.3198 0.8750 8.2794 8.1616 8.1388 7.0369 7.8006 7.8031 0.5237 0.7544 0.9757 1.0142 0.6172 "PE(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/0:0)" 2.1324 4.8616 2.3285 2.8334 4.5703 3.8467 3.1392 3.0137 4.4221 3.2831 24.6430 24.6915 24.3239 22.0694 24.6041 24.2234 1.8296 1.9468 2.9568 3.5295 2.3208 PE-Cer(d14:1(4E)/20:0(2OH)) 0.0029 0.0054 0.0037 0.0030 0.0050 0.0032 0.0026 0.0025 0.0033 0.0043 0.0499 0.0431 0.0434 0.0369 0.0366 0.0396 0.0074 0.0079 0.0058 0.0053 0.0031 "PE(DiMe(13_5)/DiMe(9_5))" 0.2476 0.2351 0.2052 0.2397 0.2821 0.3118 0.3384 0.3353 0.3229 0.2794 1.6706 1.8077 1.7205 1.6947 1.7120 1.6102 0.1127 0.1808 0.2737 0.2463 0.1732 "PE(MonoMe(11_5)/MonoMe(11_5))" 2.2381 2.9306 2.5965 2.5957 2.9550 3.5035 3.7160 3.7742 3.3768 3.2622 22.3088 22.6441 22.9281 21.9205 22.2970 22.3254 2.2872 1.8265 2.9258 2.4597 1.7548 PE(O-20:0/22:0) 0.0041 0.0057 0.0051 0.0052 0.0059 0.0066 0.0066 0.0040 0.0061 0.0056 0.0520 0.0510 0.0444 0.0441 0.0436 0.0418 0.0051 0.0037 0.0043 0.0045 0.0031 PG(10:0/10:0)[U] 0.1553 0.2701 0.2032 0.1847 0.2489 0.2479 0.2597 0.2083 0.2919 0.1943 1.5978 1.6237 1.6351 1.3933 1.5467 1.5157 0.1041 0.1184 0.1807 0.1996 0.1366 PG(16:0/0:0)[U] 0.0563 0.1262 0.1134 0.1683 0.1766 0.0997 0.1305 0.2031 0.2455 0.1056 0.7839 0.8299 0.8208 0.8944 0.8885 0.8420 0.0559 0.0586 0.0618 0.1094 0.1058 PG(18:0/0:0)[U] 0.0522 0.0839 0.0521 0.0623 0.0820 0.0753 0.0663 0.0690 0.0811 0.0633 0.5577 0.5596 0.5357 0.5266 0.5266 0.5044 0.0506 0.0514 0.0554 0.0661 0.0480 PG(18:1(9E)/0:0)[U] 0.0743 0.2224 0.1096 0.1457 0.1912 0.1651 0.2164 0.2414 0.3252 0.1076 0.9185 1.0210 1.0713 1.1219 1.3831 1.3076 0.0524 0.0930 0.0848 0.2348 0.1487 "PG(18:2(9Z_12Z)/0:0)" 0.1171 0.2094 0.1605 0.2963 0.2792 0.2281 0.2701 0.2955 0.3837 0.2158 1.5581 1.5235 1.5628 1.5027 1.4866 1.4916 0.0776 0.1139 0.1070 0.1877 0.1814 "PG(18:3(6Z_9Z_12Z)/15:0)" 0.0020 0.0037 0.0025 0.0029 0.0030 0.0031 0.0037 0.0044 0.0044 0.0025 0.0282 0.0221 0.0230 0.0261 0.0189 0.0269 0.0014 0.0016 0.0037 0.0038 0.0014 "PG(18:3(6Z_9Z_12Z)/22:4(7Z_10Z_13Z_16Z))" 0.3467 0.9504 0.7658 0.7415 0.9000 0.9043 0.6156 0.6005 0.8227 0.5455 4.8264 4.9284 5.1128 4.8555 4.6488 4.3585 0.3588 0.5111 0.6470 0.6436 0.3031 PG(20:1(11Z)/0:0) 0.0977 0.1486 0.1461 0.1411 0.1416 0.1797 0.1727 0.1427 0.1790 0.1411 1.2045 1.1939 1.1749 1.1490 1.0719 1.0694 0.1078 0.1437 0.1214 0.1697 0.1347 "PG(20:3(8Z_11Z_14Z)/0:0)" 0.0133 0.0335 0.0139 0.0238 0.0250 0.0287 0.0378 0.0493 0.0445 0.0178 0.1849 0.1770 0.1630 0.1620 0.1593 0.1503 0.0088 0.0104 0.0097 0.0234 0.0088 "PG(20:4(5Z_8Z_11Z_14Z)/0:0)" 0.0182 0.0310 0.0160 0.0276 0.0226 0.0380 0.0512 0.0806 0.0455 0.0243 0.2250 0.2208 0.2072 0.1905 0.2069 0.2054 0.0112 0.0164 0.0166 0.0301 0.0121 "PG(20:4(5Z_8Z_11Z_14Z)/15:1(9Z))" 0.0252 0.0339 0.0280 0.0285 0.0290 0.0277 0.0361 0.0512 0.0382 0.0207 0.2548 0.2424 0.2864 0.2607 0.2434 0.2439 0.0197 0.0211 0.0269 0.0242 0.0199 PG(21:0/0:0) 0.9395 1.5910 1.2482 1.5300 1.4188 1.4744 1.7409 1.6632 1.6685 1.1365 10.6521 10.4500 10.4150 8.9104 10.0180 10.0728 0.6843 0.9385 1.2269 1.2395 0.7421 PG(21:0/18:1(9Z)) 0.2148 0.2552 0.2131 0.2769 0.2792 0.2641 0.3454 0.3774 0.3083 0.2133 2.0876 1.9308 1.9738 1.8519 1.8884 1.8622 0.1460 0.2174 0.2648 0.2646 0.1944 PG(21:0/19:0) 0.0064 0.0063 0.0063 0.0051 0.0062 0.0106 0.0068 0.0101 0.0091 0.0081 0.0717 0.0673 0.0494 0.0551 0.0570 0.0690 0.0039 0.0032 0.0112 0.0095 0.0044 PG(21:0/20:1(11Z)) 0.0395 0.0435 0.0308 0.0310 0.0457 0.0509 0.0447 0.0479 0.0500 0.0326 0.3248 0.3249 0.2742 0.2525 0.2702 0.2751 0.0267 0.0325 0.0388 0.0381 0.0236 "PG(21:0/22:2(13Z_16Z))" 0.0041 0.0050 0.0051 0.0030 0.0037 0.0069 0.0053 0.0071 0.0054 0.0074 0.0472 0.0529 0.0406 0.0359 0.0358 0.0563 0.0049 0.0040 0.0061 0.0042 0.0029 PG(22:0/17:0) 0.5364 0.5438 0.5122 0.5501 0.6187 0.7167 0.6850 0.7740 0.5932 0.6366 4.1476 4.2675 4.2095 4.1712 4.1930 4.2227 0.4053 0.4095 0.7075 0.4382 0.2518 PG(22:1(11Z)/0:0) 0.2283 0.3333 0.2741 0.3419 0.3695 0.3947 0.3642 0.2437 0.3820 0.2768 2.0868 2.1522 2.2963 2.2045 2.0222 1.8777 0.2064 0.1826 0.2566 0.2504 0.1730 "PG(22:2(13Z_16Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.0194 0.0417 0.0278 0.0319 0.0259 0.0455 0.0377 0.0376 0.0421 0.0270 0.2844 0.2466 0.2718 0.2429 0.2167 0.2334 0.0180 0.0248 0.0201 0.0284 0.0246 "PG(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/0:0)" 0.0781 0.0934 0.0805 0.1142 0.0672 0.1230 0.1373 0.1691 0.1180 0.1024 0.7381 0.7216 0.7160 0.7014 0.7334 0.7050 0.0385 0.0659 0.0990 0.1206 0.0278 PG(a-13:0/i-24:0) 0.4932 0.6480 0.5931 0.7022 0.6343 0.7205 1.0715 0.9902 0.7720 0.6637 5.4036 5.0451 5.2971 4.9672 5.0169 5.0300 0.4971 0.5134 0.7332 0.6614 0.4445 PGD2-d4 0.0076 0.0102 0.0093 0.0108 0.0117 0.0118 0.0132 0.0132 0.0135 0.0116 0.0872 0.0826 0.0850 0.0852 0.0849 0.0847 0.0073 0.0078 0.0118 0.0098 0.0070 PGF1 analog 0.0028 0.0048 0.0039 0.0042 0.0049 0.0047 0.0063 0.0068 0.0044 0.0039 0.0365 0.0415 0.0330 0.0328 0.0315 0.0323 0.0036 0.0032 0.0044 0.0038 0.0024 PG(O-20:0/0:0) 0.0070 0.0089 0.0068 0.0083 0.0101 0.0103 0.0106 0.0111 0.0107 0.0085 0.0836 0.0787 0.0634 0.0635 0.0630 0.0589 0.0059 0.0062 0.0081 0.0071 0.0050 PGP(16:1(9Z)/16:1(9Z)) 0.0079 0.0119 0.0091 0.0118 0.0111 0.0129 0.0129 0.0193 0.0107 0.0110 0.1014 0.0973 0.0952 0.0939 0.0817 0.0797 0.0082 0.0080 0.0118 0.0105 0.0058 "PGP(18:3(6Z_9Z_12Z)/18:3(9Z_12Z_15Z))" 0.0108 0.0176 0.0124 0.0133 0.0143 0.0153 0.0165 0.0204 0.0170 0.0102 0.1332 0.1223 0.1147 0.1110 0.1115 0.1045 0.0081 0.0088 0.0159 0.0145 0.0069 "PGP(18:3(6Z_9Z_12Z)/22:5(7Z_10Z_13Z_16Z_19Z))" 0.0037 0.0052 0.0035 0.0048 0.0042 0.0074 0.0061 0.0071 0.0057 0.0071 0.0507 0.0564 0.0493 0.0431 0.0454 0.0432 0.0066 0.0049 0.0054 0.0052 0.0030 PG(P-20:0/0:0) 0.0068 0.0089 0.0078 0.0091 0.0105 0.0072 0.0110 0.0081 0.0116 0.0079 0.0903 0.0814 0.0749 0.0543 0.0674 0.0619 0.0059 0.0076 0.0072 0.0070 0.0060 "PG(P-20:0/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.0088 0.0091 0.0096 0.0121 0.0127 0.0128 0.0184 0.0185 0.0158 0.0116 0.1110 0.1052 0.0988 0.0904 0.0867 0.0986 0.0091 0.0088 0.0107 0.0136 0.0090 "PGP(22:5(4Z_7Z_10Z_13Z_16Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.0065 0.0066 0.0058 0.0060 0.0066 0.0085 0.0070 0.0088 0.0074 0.0080 0.0704 0.0747 0.0622 0.0562 0.0474 0.0506 0.0070 0.0048 0.0067 0.0061 0.0045 "PGP(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/20:4(5Z_8Z_11Z_14Z))" 0.0070 0.0115 0.0109 0.0099 0.0129 0.0122 0.0102 0.0111 0.0119 0.0103 0.0880 0.0985 0.0858 0.0783 0.0730 0.0673 0.0074 0.0093 0.0100 0.0095 0.0056 Phe Ala Arg 0.0093 0.0106 0.0092 0.0084 0.0089 0.0134 0.0136 0.0095 0.0116 0.0136 0.0855 0.0768 0.0924 0.0796 0.0864 0.0837 0.0106 0.0089 0.0117 0.0095 0.0078 Phe Arg Pro 0.0259 0.0392 0.0293 0.0294 0.0337 0.0347 0.0399 0.0571 0.0421 0.0291 0.2581 0.2526 0.3011 0.2702 0.2914 0.2914 0.0216 0.0224 0.0302 0.0304 0.0224 Phe Gln Glu 0.0031 0.0041 0.0040 0.0036 0.0042 0.0051 0.0050 0.0046 0.0043 0.0049 0.0347 0.0338 0.0315 0.0336 0.0360 0.0322 0.0046 0.0034 0.0052 0.0038 0.0024 Phe Gln Phe 0.0201 0.0219 0.0232 0.0139 0.0246 0.0335 0.0353 0.0337 0.0303 0.0249 0.2282 0.2363 0.1904 0.1927 0.1869 0.1939 0.0300 0.0207 0.0216 0.0240 0.0139 Phe-Nap-OH 0.0036 0.0036 0.0031 0.0031 0.0046 0.0044 0.0050 0.0063 0.0042 0.0034 0.0473 0.0477 0.0363 0.0391 0.0349 0.0328 0.0044 0.0033 0.0032 0.0030 0.0024 Phenylephrine 3-O-sulfate 0.0059 0.0064 0.0069 0.0062 0.0081 0.0067 0.0141 0.0120 0.0119 0.0049 0.0609 0.0645 0.0562 0.0567 0.0597 0.0540 0.0041 0.0051 0.0054 0.0062 0.0037 Phe-Phe-OH 0.0046 0.0054 0.0039 0.0046 0.0033 0.0054 0.0050 0.0076 0.0057 0.0056 0.0468 0.0447 0.0412 0.0383 0.0392 0.0411 0.0042 0.0045 0.0053 0.0050 0.0029 Phe Tyr Asp 0.0101 0.0156 0.0109 0.0112 0.0135 0.0135 0.0136 0.0211 0.0127 0.0104 0.1060 0.1104 0.0917 0.0939 0.0916 0.0760 0.0109 0.0086 0.0113 0.0095 0.0059 Phloionolic acid 0.0157 0.0226 0.0201 0.0189 0.0219 0.0234 0.0260 0.0217 0.0228 0.0193 0.1679 0.1735 0.1748 0.1539 0.1532 0.1537 0.0171 0.0153 0.0199 0.0176 0.0133 "PI(12:0/18:4(6Z_9Z_12Z_15Z))" 0.0032 0.0044 0.0039 0.0051 0.0043 0.0047 0.0044 0.0070 0.0047 0.0043 0.0430 0.0404 0.0415 0.0417 0.0320 0.0381 0.0033 0.0031 0.0048 0.0038 0.0026 PI(15:1(9Z)/22:0) 0.2259 0.2611 0.1931 0.2435 0.2953 0.2633 0.2723 0.3222 0.3046 0.2102 1.8373 1.8812 1.9034 1.7881 1.8308 1.8849 0.1547 0.1750 0.2530 0.2457 0.1740 PI(16:0/0:0) 1.5140 2.2894 2.2246 2.1248 2.1688 2.7612 2.6450 2.1957 2.7739 2.1827 18.9353 18.7077 18.2591 17.5008 16.7045 16.7365 1.6659 2.2060 1.8615 2.5951 2.0779 PI(16:1(9Z)/14:1(9Z)) 0.0229 0.0325 0.0243 0.0239 0.0269 0.0265 0.0316 0.0344 0.0330 0.0217 0.2203 0.2223 0.1961 0.1965 0.2022 0.1882 0.0133 0.0150 0.0321 0.0286 0.0136 PI(18:0/0:0) 3.1108 4.6243 3.7225 4.7935 5.2261 5.4851 5.1504 3.3298 5.3825 3.8603 29.3313 30.3431 31.7020 30.7596 27.9621 26.7059 2.7771 2.6139 3.5263 3.4645 2.4172 PI(18:1(9Z)/0:0) 0.1743 0.2834 0.2202 0.2921 0.3238 0.2718 0.2788 0.2801 0.2999 0.1830 2.0555 2.0170 1.9850 1.8138 1.5468 1.4606 0.1473 0.2091 0.2394 0.2689 0.1567 "PI(18:3(9Z_12Z_15Z)/0:0)" 0.0596 0.0923 0.0588 0.0629 0.0910 0.1028 0.0864 0.0753 0.0936 0.0913 0.6473 0.6487 0.6339 0.5902 0.6284 0.6017 0.0609 0.0636 0.0795 0.0858 0.0572 "PI(18:4(6Z_9Z_12Z_15Z)/0:0)" 0.0027 0.0024 0.0029 0.0043 0.0052 0.0048 0.0049 0.0061 0.0042 0.0039 0.0503 0.0514 0.0400 0.0422 0.0364 0.0352 0.0015 0.0043 0.0050 0.0048 0.0023 PI(19:0/0:0) 0.6481 1.1263 0.8101 0.7572 1.0470 1.0669 1.0809 0.9479 1.1972 0.8521 6.8545 6.8048 6.9875 5.7614 6.4952 6.5438 0.4571 0.4938 0.7616 0.8040 0.5502 PI(19:0/16:0) 1.1232 1.4897 1.3091 1.3148 1.4927 1.7578 1.8810 1.9159 1.7096 1.6318 11.3255 11.3342 11.6060 11.0490 11.3186 11.3120 1.1364 0.9228 1.4866 1.2472 0.8953 "PI(19:0/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.0229 0.0219 0.0194 0.0233 0.0224 0.0310 0.0270 0.0285 0.0229 0.0333 0.2648 0.2291 0.1666 0.1629 0.1701 0.2329 0.0149 0.0193 0.0215 0.0200 0.0090 PI(20:0/18:1(9Z)) 0.0045 0.0063 0.0063 0.0051 0.0068 0.0076 0.0068 0.0092 0.0067 0.0077 0.0622 0.0615 0.0502 0.0448 0.0421 0.0476 0.0044 0.0035 0.0065 0.0059 0.0048 "PI(20:3(8Z_11Z_14Z)/0:0)" 0.7305 1.2412 0.7838 1.1462 1.1661 0.9917 1.6674 1.4603 1.7667 0.5565 7.6758 7.5920 7.5035 7.0431 6.7567 6.7618 0.4019 0.4157 0.3955 0.7967 0.6324 "PI(20:4(5Z_8Z_11Z_14Z)/0:0)" 6.4103 13.3077 6.1047 11.7341 12.3071 7.7226 16.0551 15.9776 14.1895 6.0296 76.0625 76.2238 64.5980 56.9469 59.5054 59.2678 4.0172 3.9028 5.7812 7.3091 3.7874 PI(22:0/15:0) 0.1264 0.1127 0.1266 0.0963 0.1412 0.1736 0.1795 0.1664 0.1583 0.1452 0.8097 0.8797 0.8767 0.8335 0.8664 0.8197 0.0532 0.0717 0.1348 0.1107 0.0687 "PI(22:0/20:4(5Z_8Z_11Z_14Z))" 0.0029 0.0042 0.0042 0.0039 0.0034 0.0035 0.0052 0.0070 0.0044 0.0021 0.0371 0.0335 0.0334 0.0413 0.0357 0.0267 0.0022 0.0028 0.0031 0.0037 0.0023 PI(22:1(11Z)/20:0) 0.0055 0.0040 0.0050 0.0046 0.0049 0.0063 0.0059 0.0043 0.0052 0.0059 0.0399 0.0373 0.0400 0.0373 0.0355 0.0436 0.0047 0.0034 0.0046 0.0035 0.0035 "PI(22:1(11Z)/22:2(13Z_16Z))" 0.0030 0.0042 0.0035 0.0038 0.0042 0.0034 0.0041 0.0082 0.0045 0.0022 0.0337 0.0351 0.0336 0.0319 0.0294 0.0277 0.0026 0.0026 0.0035 0.0032 0.0023 "PI(22:1(11Z)/22:4(7Z_10Z_13Z_16Z))" 0.0253 0.0459 0.0358 0.0455 0.0380 0.0463 0.0461 0.0453 0.0481 0.0331 0.3263 0.3039 0.3190 0.2884 0.2800 0.2765 0.0227 0.0278 0.0460 0.0384 0.0224 "PI(22:4(7Z_10Z_13Z_16Z)/0:0)" 0.0731 0.1313 0.0854 0.1560 0.1661 0.1137 0.1762 0.1740 0.2009 0.0457 0.8052 0.8188 0.7742 0.7599 0.7556 0.7994 0.0355 0.0415 0.0346 0.0783 0.0715 "PI(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/0:0)" 0.1155 0.2363 0.1360 0.1960 0.1919 0.1591 0.3022 0.2082 0.2475 0.1094 1.6258 1.4511 1.1271 1.0910 1.0775 1.0655 0.0849 0.0843 0.1182 0.1451 0.0751 PIM1(16:0/14:0) 0.0494 0.0546 0.0510 0.0579 0.0543 0.0766 0.0838 0.0897 0.0743 0.0722 0.4606 0.5184 0.4830 0.4933 0.4818 0.5107 0.0460 0.0353 0.0612 0.0511 0.0434 PIM1(18:0/18:0) 0.0161 0.0134 0.0190 0.0134 0.0143 0.0204 0.0190 0.0184 0.0182 0.0164 0.1936 0.2094 0.1255 0.1131 0.1052 0.1077 0.0121 0.0170 0.0119 0.0116 0.0081 "PIM1(18:2(9Z_12Z)/16:2(9Z_12Z))" 0.0081 0.0081 0.0067 0.0137 0.0083 0.0114 0.0099 0.0117 0.0102 0.0101 0.0731 0.0692 0.0634 0.0661 0.0562 0.0832 0.0056 0.0073 0.0067 0.0079 0.0050 PIM1(19:0/18:1(9Z)) 0.0047 0.0059 0.0040 0.0051 0.0054 0.0044 0.0052 0.0082 0.0064 0.0036 0.0539 0.0462 0.0375 0.0373 0.0429 0.0403 0.0031 0.0038 0.0039 0.0037 0.0032 PIM2(16:0/16:1(9Z)) 0.0110 0.0152 0.0099 0.0106 0.0112 0.0178 0.0163 0.0152 0.0121 0.0146 0.1410 0.1115 0.1092 0.0920 0.0859 0.0983 0.0108 0.0100 0.0131 0.0083 0.0058 PIM2(16:0/18:0) 0.0096 0.0142 0.0105 0.0116 0.0119 0.0112 0.0143 0.0185 0.0138 0.0082 0.1065 0.0971 0.0993 0.0900 0.0927 0.1035 0.0079 0.0082 0.0107 0.0094 0.0077 PIM2(17:0/14:0) 0.0073 0.0096 0.0078 0.0081 0.0092 0.0098 0.0107 0.0104 0.0101 0.0087 0.0884 0.0881 0.0777 0.0736 0.0686 0.0753 0.0075 0.0069 0.0074 0.0077 0.0056 PIM2(17:0/18:0) 0.0058 0.0066 0.0051 0.0067 0.0078 0.0068 0.0069 0.0083 0.0075 0.0059 0.0666 0.0525 0.0439 0.0458 0.0401 0.0407 0.0039 0.0041 0.0053 0.0053 0.0036 "PIM2(18:2(9Z_12Z)/16:2(9Z_12Z))" 0.0085 0.0135 0.0076 0.0091 0.0102 0.0115 0.0131 0.0093 0.0107 0.0092 0.1059 0.1100 0.0838 0.0784 0.0712 0.0775 0.0078 0.0075 0.0095 0.0107 0.0056 PI(O-16:0/20:1(11Z)) 0.0156 0.0210 0.0122 0.0101 0.0137 0.0164 0.0152 0.0189 0.0130 0.0126 0.1603 0.1427 0.1823 0.1070 0.1157 0.1121 0.0103 0.0107 0.0116 0.0102 0.0117 "PI(O-16:0/20:2(11Z_14Z))" 0.0298 0.0362 0.0336 0.0262 0.0372 0.0426 0.0366 0.0402 0.0370 0.0385 0.2995 0.2848 0.2457 0.2620 0.2749 0.2562 0.0229 0.0261 0.0394 0.0265 0.0225 PI(O-16:0/21:0) 0.0014 0.0027 0.0024 0.0025 0.0018 0.0021 0.0021 0.0030 0.0030 0.0021 0.0184 0.0143 0.0164 0.0133 0.0179 0.0158 0.0011 0.0007 0.0027 0.0025 0.0011 "PI(O-16:0/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.0274 0.0328 0.0315 0.0337 0.0336 0.0387 0.0454 0.0473 0.0403 0.0380 0.3152 0.3140 0.2957 0.2934 0.2733 0.2654 0.0309 0.0332 0.0339 0.0291 0.0246 "PI(O-18:0/18:4(6Z_9Z_12Z_15Z))" 0.0134 0.0177 0.0142 0.0201 0.0209 0.0228 0.0307 0.0298 0.0211 0.0160 0.1728 0.1668 0.1770 0.1328 0.1461 0.1631 0.0156 0.0145 0.0205 0.0204 0.0149 PI(O-20:0/14:1(9Z)) 0.0427 0.0672 0.0428 0.0582 0.0453 0.0583 0.0648 0.0688 0.0590 0.0471 0.4240 0.4619 0.5098 0.4134 0.3525 0.6483 0.0384 0.0423 0.0478 0.0453 0.0397 "PI(P-16:0/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.0228 0.0338 0.0250 0.0272 0.0367 0.0334 0.0342 0.0301 0.0319 0.0291 0.2498 0.2692 0.2781 0.2218 0.2388 0.2216 0.0236 0.0258 0.0301 0.0291 0.0176 "PIP(18:3(6Z_9Z_12Z)/18:1(11Z))" 0.0111 0.0089 0.0098 0.0138 0.0105 0.0169 0.0221 0.0256 0.0165 0.0166 0.1125 0.1269 0.1056 0.1003 0.1105 0.1023 0.0108 0.0077 0.0116 0.0091 0.0100 PIP(20:1(11Z)/18:1(9Z)) 0.0075 0.0103 0.0059 0.0070 0.0076 0.0114 0.0128 0.0115 0.0110 0.0101 0.0781 0.0788 0.0706 0.0630 0.0683 0.0876 0.0073 0.0057 0.0085 0.0072 0.0058 "PIP(20:3(8Z_11Z_14Z)/16:0)" 0.0045 0.0055 0.0045 0.0053 0.0053 0.0066 0.0064 0.0060 0.0054 0.0051 0.0502 0.0569 0.0425 0.0421 0.0438 0.0455 0.0050 0.0049 0.0057 0.0050 0.0033 PIP2(16:0/18:0) 0.0122 0.0151 0.0113 0.0107 0.0134 0.0161 0.0144 0.0165 0.0130 0.0149 0.1095 0.1166 0.1166 0.1037 0.0986 0.1051 0.0128 0.0103 0.0157 0.0137 0.0079 Pipercyclobutanamide A 0.1743 0.3325 0.2294 0.1813 0.3085 0.2673 0.3232 0.3030 0.3115 0.2298 2.0181 2.0209 1.9455 1.8253 1.8824 1.8759 0.1732 0.1963 0.2530 0.3491 0.2137 Polyporusterone A 0.0130 0.0373 0.0237 0.0343 0.0412 0.0252 0.0324 0.0286 0.0422 0.0192 0.2043 0.2053 0.2011 0.1691 0.1915 0.1977 0.0113 0.0194 0.0122 0.0350 0.0235 Pristimerol 0.5343 1.0794 0.8111 0.9529 0.9307 0.9413 1.0286 0.9546 1.1044 0.6912 6.5062 6.5366 6.4519 5.7786 6.0395 5.9917 0.5726 0.5830 0.7018 0.8913 0.5032 Priverogenin B 0.4980 0.6187 0.5090 0.6436 0.7321 0.6962 0.7407 0.7453 0.7544 0.6126 4.7246 4.5620 4.6471 4.5074 4.4620 4.4153 0.3344 0.3878 0.5347 0.4851 0.3581 Pro Arg Ala 0.0243 0.0357 0.0250 0.0311 0.0332 0.0377 0.0330 0.0414 0.0374 0.0337 0.2818 0.2740 0.2686 0.2532 0.2138 0.1985 0.0278 0.0269 0.0325 0.0288 0.0183 Pro Arg Gly 0.0338 0.0453 0.0366 0.0409 0.0454 0.0523 0.0468 0.0558 0.0500 0.0477 0.3590 0.3680 0.3638 0.3409 0.3199 0.2757 0.0360 0.0366 0.0432 0.0404 0.0261 Pro Gln Asn 0.1439 0.2020 0.1609 0.1570 0.1675 0.2052 0.2163 0.2412 0.1972 0.1761 1.4230 1.3936 1.5210 1.4110 1.4486 1.4283 0.1485 0.1320 0.1872 0.1660 0.1117 Pro Gly Trp 0.0028 0.0035 0.0033 0.0027 0.0035 0.0024 0.0036 0.0184 0.0035 0.0012 0.0434 0.0432 0.0368 0.0388 0.0340 0.0396 0.0018 0.0021 0.0021 0.0027 0.0022 Prostaglandin D2-1-glyceryl ester 0.0041 0.0046 0.0044 0.0036 0.0038 0.0045 0.0049 0.0054 0.0049 0.0042 0.0378 0.0359 0.0319 0.0353 0.0299 0.0324 0.0041 0.0035 0.0037 0.0042 0.0027 Prostaglandin E2 p-acetamidophenyl ester 0.0128 0.0306 0.0257 0.0349 0.0406 0.0237 0.0249 0.0418 0.0541 0.0217 0.1821 0.2070 0.1928 0.2139 0.2035 0.2331 0.0134 0.0125 0.0149 0.0289 0.0235 Prostaglandin E2-PEG11-biotin 0.1112 0.1318 0.1276 0.1218 0.1311 0.2021 0.1854 0.1830 0.1478 0.1840 1.3718 1.3412 1.2427 1.1087 1.1746 1.1714 0.1305 0.1120 0.1430 0.1116 0.0802 Prostaglandin G2 2-glyceryl Ester 0.0041 0.0049 0.0054 0.0052 0.0047 0.0057 0.0072 0.0069 0.0058 0.0056 0.0485 0.0466 0.0423 0.0349 0.0367 0.0414 0.0057 0.0041 0.0049 0.0047 0.0038 Pro Trp Glu 0.0359 0.0553 0.0392 0.0442 0.0526 0.0459 0.0560 0.0848 0.0554 0.0321 0.4075 0.3910 0.4221 0.3735 0.3748 0.3742 0.0314 0.0318 0.0418 0.0413 0.0284 PS(12:0/0:0) 0.0131 0.0192 0.0170 0.0159 0.0174 0.0193 0.0218 0.0347 0.0186 0.0157 0.2239 0.2248 0.2536 0.2395 0.2151 0.2328 0.0130 0.0130 0.0169 0.0173 0.0103 PS(15:0/22:1(13Z)) 0.7399 1.1117 0.9550 1.1107 0.9629 1.0729 1.8897 1.4797 1.2742 1.1530 6.9740 7.6538 8.4179 7.5680 7.5422 7.5519 0.6457 0.8763 1.1437 1.2822 0.8232 PS(15:0/24:1(15Z)) 1.1626 1.4144 1.2337 1.1267 1.5761 1.3638 1.3918 1.4732 1.4109 1.4731 10.2283 10.7242 10.6653 10.3846 10.3485 10.4504 0.9895 1.0841 1.5481 1.1404 0.8922 PS(17:1(9Z)/0:0) 0.0063 0.0182 0.0140 0.0114 0.0274 0.0164 0.0177 0.0322 0.0217 0.0239 0.0149 0.0320 0.2017 0.1094 0.1877 0.1321 0.0057 0.0039 0.0177 0.0150 0.0138 PS(17:1(9Z)/22:1(11Z)) 0.4995 0.5981 0.5260 0.7273 0.6414 0.7262 1.0889 0.9697 0.8230 0.5082 4.0704 4.4851 4.7643 4.4442 4.4152 4.2677 0.3067 0.6057 0.5708 0.7053 0.5207 "PS(17:1(9Z)/22:2(13Z_16Z))" 0.9879 1.3490 1.2154 1.4395 1.3449 1.5453 2.1695 2.0493 1.5666 1.3740 10.9642 10.4288 10.6562 10.2727 10.3888 10.4732 1.0374 1.0808 1.4978 1.3421 0.9204 PS(18:0/19:0)[U] 0.6940 1.3967 1.1446 1.2548 1.1631 1.5305 1.4026 1.4395 1.6910 1.0564 8.9697 9.1275 9.3849 9.0386 9.0531 9.0815 0.8407 1.0137 0.7277 0.9735 1.0347 "PS(18:0/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.0871 0.0875 0.0713 0.0839 0.0957 0.1008 0.0968 0.0913 0.0971 0.0856 0.7038 0.7041 0.7016 0.6804 0.6520 0.6706 0.1175 0.0594 0.0738 0.0646 0.0516 "PS(18:4(6Z_9Z_12Z_15Z)/18:4(6Z_9Z_12Z_15Z))" 0.0026 0.0035 0.0030 0.0030 0.0033 0.0027 0.0030 0.0052 0.0036 0.0026 0.0283 0.0221 0.0286 0.0266 0.0247 0.0253 0.0021 0.0023 0.0028 0.0034 0.0020 PS(19:1(9Z)/0:0) 0.0072 0.0074 0.0050 0.0136 0.0077 0.0054 0.0090 0.0075 0.0155 0.0044 0.1006 0.0511 0.0515 0.0412 0.0496 0.0466 0.0034 0.0051 0.0052 0.0161 0.0032 "PS(20:2(11Z_14Z)/21:0)" 0.4596 0.4645 0.3993 0.4287 0.5346 0.6478 0.4956 0.6353 0.5756 0.5066 3.6485 3.7600 3.6848 3.6862 3.7228 3.6879 0.3214 0.3139 0.4277 0.3514 0.2622 "PS(20:3(8Z_11Z_14Z)/0:0)" 0.1919 0.3002 0.1929 0.2375 0.2990 0.2799 0.2464 0.2608 0.3014 0.2395 2.0322 2.0453 1.9698 1.9994 1.9400 1.9310 0.1839 0.1871 0.2077 0.2472 0.1756 "PS(20:3(8Z_11Z_14Z)/21:0)" 1.0007 1.0240 1.0212 1.1159 1.2151 1.3763 1.3295 1.5600 1.1527 1.2207 7.6755 8.1564 8.4243 7.8134 7.8207 8.4151 0.6438 0.7975 1.3224 0.8376 0.5116 PS(21:0/0:0) 0.0351 0.0550 0.0420 0.0531 0.0637 0.0603 0.0601 0.0369 0.0643 0.0430 0.3546 0.3549 0.3432 0.3493 0.3037 0.2877 0.0345 0.0283 0.0384 0.0398 0.0277 "PS(21:0/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.5769 0.6900 0.5434 0.6194 0.7911 0.6863 0.6898 0.7563 0.7678 0.5860 4.9668 4.9935 5.0914 4.8913 4.9461 4.9841 0.4161 0.4484 0.7013 0.6361 0.4443 PS(22:0/0:0) 0.0178 0.0330 0.0236 0.0180 0.0311 0.0230 0.0264 0.0314 0.0317 0.0224 0.1822 0.1785 0.1941 0.1608 0.1746 0.1867 0.0166 0.0206 0.0184 0.0288 0.0181 "PS(22:2(13Z_16Z)/22:4(7Z_10Z_13Z_16Z))" 0.0095 0.0144 0.0102 0.0111 0.0141 0.0164 0.0142 0.0151 0.0167 0.0131 0.1195 0.1169 0.0988 0.0976 0.0987 0.0967 0.0092 0.0069 0.0138 0.0140 0.0094 "PS(22:4(7Z_10Z_13Z_16Z)/17:2(9Z_12Z))" 0.1766 0.4805 0.3909 0.3807 0.4637 0.4559 0.3103 0.3023 0.4127 0.2753 2.4838 2.5651 2.5592 2.4935 2.4077 2.1787 0.1870 0.2661 0.3128 0.3182 0.1546 "PS(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/0:0)" 0.4941 0.9801 0.6208 0.5295 0.9143 0.7693 0.9059 0.8765 0.9154 0.6783 5.7239 5.7236 5.6363 5.2325 5.4480 5.4038 0.5054 0.4889 0.7213 0.8935 0.4566 "PS(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/18:2(9Z_12Z))" 0.0134 0.0203 0.0148 0.0159 0.0190 0.0223 0.0313 0.0291 0.0211 0.0224 0.2184 0.2159 0.1860 0.1741 0.1862 0.1698 0.0222 0.0206 0.0261 0.0237 0.0144 "PS(DiMe(11_5)/DiMe(11_3))" 0.0458 0.0643 0.0464 0.0592 0.0579 0.0742 0.0846 0.0893 0.0765 0.0694 0.4802 0.5470 0.5664 0.5103 0.5202 0.5227 0.0458 0.0518 0.0674 0.0696 0.0410 "PS(DiMe(13_5)/DiMe(13_5))" 0.0169 0.0281 0.0196 0.0297 0.0328 0.0292 0.0310 0.0302 0.0338 0.0248 0.2312 0.2603 0.1954 0.1977 0.1922 0.1766 0.0160 0.0165 0.0162 0.0224 0.0168 Purine deoxyribonucleoside;Purine 2^-deoxyribonucleoside 0.0028 0.0058 0.0042 0.0046 0.0054 0.0068 0.0053 0.0094 0.0064 0.0063 0.0447 0.0430 0.0424 0.0426 0.0359 0.0272 0.0038 0.0048 0.0044 0.0053 0.0028 Pyruvic acid 0.0016 0.0021 0.0021 0.0023 0.0024 0.0022 0.0034 0.0035 0.0027 0.0025 0.0139 0.0141 0.0163 0.0170 0.0182 0.0190 0.0011 0.0013 0.0022 0.0027 0.0016 Ribonic acid 0.0702 0.1163 0.0509 0.0933 0.1174 0.0822 0.0987 0.1291 0.0975 0.0736 0.6914 0.6892 0.6859 0.6578 0.6898 0.6520 0.0730 0.0588 0.0693 0.0770 0.0358 Ricinoleic acid 0.0129 0.0305 0.0175 0.0222 0.0197 0.0181 0.0287 0.0455 0.0351 0.0199 0.1724 0.1657 0.1729 0.1591 0.1568 0.1553 0.0103 0.0103 0.0145 0.0174 0.0127 Schizonepetoside C 0.0075 0.0079 0.0074 0.0060 0.0071 0.0107 0.0082 0.0094 0.0084 0.0105 0.0844 0.0863 0.0762 0.0657 0.0680 0.0689 0.0177 0.0068 0.0087 0.0057 0.0047 Sericetin 0.2452 0.4318 0.3328 0.3936 0.3264 0.4084 0.4192 0.5846 0.4660 0.3078 2.9814 2.7822 3.0812 2.9484 2.9715 2.9389 0.1901 0.2565 0.4016 0.3981 0.2227 Sericetin Diacetate 0.0334 0.0191 0.0154 0.0379 0.0213 0.0456 0.0486 0.0629 0.0555 0.0439 0.2838 0.2963 0.2442 0.2739 0.2549 0.2715 0.0270 0.0259 0.0167 0.0232 0.0076 Ser Trp Pro 0.0176 0.0237 0.0186 0.0190 0.0196 0.0249 0.0265 0.0259 0.0244 0.0204 0.1930 0.1752 0.1833 0.1750 0.1798 0.1763 0.0186 0.0168 0.0236 0.0207 0.0134 Ser Trp Tyr 0.0086 0.0185 0.0137 0.0148 0.0179 0.0162 0.0157 0.0493 0.0183 0.0101 0.1439 0.1379 0.1288 0.1203 0.1110 0.1096 0.0085 0.0080 0.0112 0.0147 0.0086 S-(PGA2)-glutathione 0.1758 0.2119 0.1766 0.1992 0.2358 0.2459 0.2469 0.2397 0.2407 0.2177 1.8530 1.6915 1.6575 1.6023 1.5727 1.5432 0.1339 0.1456 0.1992 0.1720 0.1268 Taurochenodeoxycholic acid 3-sulfate 0.0098 0.0151 0.0084 0.0116 0.0138 0.0132 0.0119 0.0118 0.0134 0.0137 0.1151 0.1115 0.0992 0.0951 0.0928 0.0912 0.0099 0.0103 0.0099 0.0109 0.0086 Taurolithocholic acid 3-glucuronide 0.1053 0.1715 0.0999 0.1268 0.1618 0.1389 0.1515 0.2011 0.1836 0.0964 1.0491 1.0498 0.9984 1.0094 0.9989 0.9708 0.0642 0.0692 0.0639 0.1122 0.0763 Teasterone 0.0097 0.0176 0.0053 0.0092 0.0173 0.0023 0.0034 0.0083 0.0051 0.0043 0.0729 0.0727 0.0678 0.0610 0.0718 0.0627 0.0073 0.0078 0.0128 0.0079 0.0043 Tetrahydrodipicolinate 0.0014 0.0019 0.0013 0.0027 0.0021 0.0016 0.0021 0.0031 0.0019 0.0019 0.0152 0.0151 0.0151 0.0148 0.0152 0.0138 0.0012 0.0016 0.0016 0.0019 0.0015 "TG(15:0/22:4(7Z_10Z_13Z_16Z)/15:0)" 0.0026 0.0034 0.0027 0.0028 0.0029 0.0034 0.0041 0.0047 0.0042 0.0023 0.0261 0.0230 0.0299 0.0269 0.0246 0.0264 0.0023 0.0023 0.0028 0.0025 0.0020 "TG(15:0/22:6(4Z_7Z_10Z_13Z_16Z_19Z)/20:5(5Z_8Z_11Z_14Z_17Z))" 0.0101 0.0196 0.0168 0.0177 0.0197 0.0112 0.0193 0.0404 0.0191 0.0059 0.1041 0.1078 0.1561 0.1417 0.1293 0.1213 0.0056 0.0073 0.0124 0.0131 0.0078 "TG(15:0/22:6(4Z_7Z_10Z_13Z_16Z_19Z)/24:1(15Z))" 0.0026 0.0044 0.0038 0.0044 0.0045 0.0059 0.0056 0.0065 0.0059 0.0046 0.0387 0.0440 0.0315 0.0325 0.0294 0.0282 0.0029 0.0039 0.0045 0.0041 0.0030 TG(15:0/24:0/15:0) 0.0046 0.0092 0.0077 0.0079 0.0101 0.0100 0.0100 0.0129 0.0102 0.0085 0.0771 0.0804 0.0658 0.0657 0.0616 0.0495 0.0062 0.0075 0.0080 0.0070 0.0055 TG(18:0/o-18:0/18:0) 0.0045 0.0071 0.0055 0.0061 0.0073 0.0082 0.0095 0.0098 0.0087 0.0088 0.0683 0.0629 0.0627 0.0562 0.0516 0.0457 0.0051 0.0059 0.0076 0.0064 0.0047 TG(20:0/15:0/20:0) 0.0044 0.0073 0.0057 0.0063 0.0067 0.0081 0.0089 0.0104 0.0092 0.0074 0.0645 0.0623 0.0539 0.0503 0.0503 0.0433 0.0054 0.0058 0.0064 0.0065 0.0050 "TG(20:0/18:3(6Z_9Z_12Z)/20:0)" 0.0030 0.0049 0.0047 0.0046 0.0051 0.0066 0.0073 0.0083 0.0065 0.0060 0.0451 0.0441 0.0409 0.0397 0.0411 0.0323 0.0036 0.0047 0.0050 0.0046 0.0035 "TG(20:1(11Z)/22:5(4Z_7Z_10Z_13Z_16Z)/20:1(11Z))" 0.0024 0.0037 0.0035 0.0036 0.0037 0.0042 0.0052 0.0054 0.0048 0.0039 0.0400 0.0291 0.0302 0.0321 0.0287 0.0249 0.0031 0.0032 0.0032 0.0035 0.0026 "TG(20:1(11Z)/o-18:0/20:4(5Z_8Z_11Z_14Z))" 0.0045 0.0079 0.0066 0.0080 0.0079 0.0102 0.0102 0.0144 0.0108 0.0105 0.0841 0.0737 0.0680 0.0686 0.0565 0.0506 0.0055 0.0072 0.0075 0.0055 0.0064 "TG(20:3(5Z_8Z_11Z)/o-18:0/20:3(5Z_8Z_11Z))" 0.0065 0.0102 0.0067 0.0092 0.0094 0.0113 0.0120 0.0137 0.0127 0.0103 0.0947 0.0872 0.0735 0.0824 0.0661 0.0593 0.0082 0.0090 0.0091 0.0085 0.0068 "TG(20:4(5Z_8Z_11Z_14Z)/22:1(13Z)/20:4(5Z_8Z_11Z_14Z))" 0.0034 0.0054 0.0041 0.0054 0.0055 0.0064 0.0063 0.0081 0.0069 0.0056 0.0552 0.0481 0.0442 0.0452 0.0438 0.0344 0.0042 0.0043 0.0049 0.0048 0.0035 "TG(20:5(5Z_8Z_11Z_14Z_17Z)/22:2(13Z_16Z)/o-18:0)" 0.0162 0.0271 0.0210 0.0235 0.0276 0.0335 0.0320 0.0420 0.0334 0.0281 0.2444 0.2354 0.2167 0.2234 0.1885 0.1628 0.0207 0.0229 0.0251 0.0235 0.0189 "TG(20:5(5Z_8Z_11Z_14Z_17Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z)/20:5(5Z_8Z_11Z_14Z_17Z))" 0.1127 0.1708 0.1452 0.1719 0.2270 0.2087 0.1482 0.1231 0.2208 0.1709 1.5686 1.2718 1.1899 1.1936 1.1650 1.1845 0.1273 0.0797 0.1033 0.1073 0.0836 "TG(20:5(5Z_8Z_11Z_14Z_17Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.0286 0.0426 0.0284 0.0429 0.0532 0.0363 0.0427 0.0367 0.0496 0.0279 0.3237 0.3045 0.2548 0.2485 0.2191 0.2151 0.0168 0.0181 0.0251 0.0293 0.0207 "TG(21:0/22:5(7Z_10Z_13Z_16Z_19Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))[iso6]" 0.0038 0.0049 0.0054 0.0042 0.0052 0.0060 0.0074 0.0078 0.0069 0.0052 0.0495 0.0467 0.0389 0.0387 0.0470 0.0378 0.0035 0.0046 0.0053 0.0043 0.0039 "TG(21:0/22:6(4Z_7Z_10Z_13Z_16Z_19Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))[iso3]" 0.0071 0.0090 0.0068 0.0089 0.0091 0.0103 0.0114 0.0134 0.0119 0.0088 0.0912 0.0774 0.0700 0.0690 0.0683 0.0589 0.0064 0.0075 0.0093 0.0082 0.0069 "TG(22:1(13Z)/19:2n6/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.0109 0.0182 0.0145 0.0152 0.0169 0.0204 0.0217 0.0244 0.0199 0.0184 0.1549 0.1453 0.1303 0.1219 0.1319 0.1027 0.0129 0.0152 0.0166 0.0142 0.0114 "TG(22:2(13Z_16Z)/18:4(6Z_9Z_12Z_15Z)/22:2(13Z_16Z))" 0.0034 0.0048 0.0035 0.0039 0.0043 0.0056 0.0054 0.0059 0.0060 0.0050 0.0408 0.0385 0.0418 0.0329 0.0346 0.0331 0.0032 0.0035 0.0039 0.0045 0.0031 "TG(22:4(7Z_10Z_13Z_16Z)/o-18:0/22:4(7Z_10Z_13Z_16Z))" 0.0022 0.0032 0.0042 0.0035 0.0032 0.0039 0.0046 0.0052 0.0038 0.0031 0.0295 0.0268 0.0310 0.0236 0.0289 0.0201 0.0022 0.0025 0.0037 0.0033 0.0023 Thr Gly Gly 0.0214 0.0198 0.0140 0.0203 0.0341 0.0155 0.0414 0.0533 0.0323 0.0162 0.1838 0.1820 0.1650 0.1669 0.1777 0.1709 0.0156 0.0157 0.0101 0.0212 0.0123 Thr Lys Thr 0.0977 0.1469 0.1072 0.1184 0.1349 0.1232 0.1478 0.2558 0.1498 0.0910 1.0434 0.9986 1.0641 1.0387 1.0326 1.0319 0.0798 0.0881 0.1102 0.1124 0.0774 Thr Phe Met 0.0240 0.0281 0.0245 0.0269 0.0189 0.0249 0.0281 0.0400 0.0370 0.0255 0.2443 0.2400 0.2092 0.1978 0.1952 0.2048 0.0228 0.0201 0.0189 0.0246 0.0178 Thr Tyr Asp 0.0054 0.0093 0.0088 0.0085 0.0100 0.0090 0.0114 0.0129 0.0109 0.0101 0.0847 0.0732 0.0749 0.0774 0.0729 0.0574 0.0077 0.0077 0.0094 0.0089 0.0056 Thyrotropin releasing hormone 0.0035 0.0036 0.0037 0.0038 0.0034 0.0061 0.0067 0.0077 0.0066 0.0060 0.0349 0.0408 0.0386 0.0364 0.0400 0.0398 0.0040 0.0028 0.0033 0.0034 0.0032 trans-Aconitic acid 0.0015 0.0027 0.0037 0.0018 0.0016 0.0052 0.0068 0.0051 0.0058 0.0039 0.0320 0.0284 0.0311 0.0292 0.0297 0.0276 0.0013 0.0023 0.0014 0.0054 0.0029 Trihexosylceramide (d18:1/18:0) 0.0514 0.1074 0.0754 0.1052 0.1029 0.0937 0.1238 0.0897 0.1374 0.0499 0.6182 0.6138 0.5575 0.5432 0.5621 0.5755 0.0232 0.0392 0.0377 0.0827 0.0676 Trihexosylceramide (d18:1/24:0) 0.0038 0.0053 0.0046 0.0059 0.0055 0.0076 0.0076 0.0079 0.0078 0.0064 0.0544 0.0531 0.0432 0.0440 0.0397 0.0353 0.0042 0.0048 0.0057 0.0047 0.0037 Trp Arg Arg 0.0063 0.0147 0.0128 0.0179 0.0201 0.0127 0.0148 0.0244 0.0338 0.0146 0.0852 0.0999 0.1049 0.1032 0.1178 0.1140 0.0057 0.0065 0.0067 0.0132 0.0149 Trp Arg Cys 0.0027 0.0052 0.0034 0.0035 0.0049 0.0043 0.0045 0.0079 0.0045 0.0036 0.0348 0.0363 0.0334 0.0292 0.0256 0.0310 0.0027 0.0026 0.0036 0.0036 0.0022 Trp Lys Pro 0.0143 0.0215 0.0173 0.0169 0.0186 0.0202 0.0219 0.0284 0.0223 0.0163 0.1638 0.1631 0.1539 0.1558 0.1515 0.1576 0.0126 0.0121 0.0208 0.0189 0.0097 Trp Ser Asn 0.0834 0.1478 0.1154 0.1363 0.1122 0.1396 0.1444 0.2016 0.1588 0.1074 1.0151 0.9345 1.0521 1.0263 1.0136 1.0111 0.0650 0.0874 0.1382 0.1353 0.0777 Trp Ser His 0.0098 0.0181 0.0166 0.0154 0.0168 0.0144 0.0210 0.0227 0.0182 0.0116 0.0765 0.0887 0.1458 0.1228 0.0961 0.1075 0.0083 0.0096 0.0149 0.0143 0.0078 Trp Trp Pro 0.0062 0.0102 0.0072 0.0077 0.0092 0.0080 0.0113 0.0145 0.0113 0.0073 0.0740 0.0733 0.0740 0.0738 0.0743 0.0698 0.0055 0.0064 0.0086 0.0079 0.0054 Tryptophyl-Arginine 0.0031 0.0048 0.0013 0.0035 0.0036 0.0015 0.0037 0.0043 0.0038 0.0014 0.0214 0.0172 0.0157 0.0186 0.0151 0.0161 0.0011 0.0008 0.0009 0.0023 0.0009 Tumonoic Acid H 0.0916 0.1362 0.1160 0.1360 0.1405 0.1629 0.1717 0.1697 0.1655 0.1410 1.0841 1.0461 1.0816 0.9733 1.0231 1.0014 0.0920 0.0934 0.1083 0.1094 0.0789 Tyr Gln Phe 0.0032 0.0047 0.0039 0.0043 0.0044 0.0054 0.0053 0.0063 0.0047 0.0048 0.0471 0.0427 0.0342 0.0373 0.0429 0.0358 0.0046 0.0037 0.0050 0.0036 0.0025 Tyr Glu Tyr 0.0147 0.0339 0.0252 0.0272 0.0361 0.0184 0.0332 0.0542 0.0337 0.0109 0.1554 0.1741 0.2414 0.2176 0.1864 0.1703 0.0098 0.0116 0.0195 0.0216 0.0126 Tyr-Gly-OH 0.0066 0.0145 0.0133 0.0076 0.0050 0.0115 0.0181 0.0103 0.0209 0.0103 0.0976 0.0858 0.0785 0.0854 0.0832 0.0738 0.0025 0.0082 0.0039 0.0160 0.0125 Tyr Ile Gln 0.0474 0.0740 0.0557 0.0579 0.0705 0.0691 0.0736 0.0688 0.0751 0.0568 0.5187 0.5328 0.5085 0.4958 0.5026 0.4721 0.0410 0.0431 0.0678 0.0651 0.0338 TyrMe-Asn-OH 0.0089 0.0176 0.0129 0.0135 0.0124 0.0131 0.0135 0.0154 0.0187 0.0095 0.1207 0.1146 0.0859 0.1003 0.0941 0.0884 0.0094 0.0084 0.0129 0.0084 0.0074 Tyr Pro Glu 0.0031 0.0051 0.0039 0.0051 0.0040 0.0058 0.0051 0.0059 0.0045 0.0044 0.0360 0.0265 0.0307 0.0295 0.0348 0.0334 0.0029 0.0034 0.0047 0.0053 0.0026 Tyr Thr Gln 0.0375 0.0653 0.0392 0.0472 0.0595 0.0456 0.0516 0.1455 0.0589 0.0255 0.4352 0.4276 0.3918 0.4185 0.3640 0.3972 0.0286 0.0340 0.0392 0.0493 0.0259 Tyr Trp Cys 0.0103 0.0137 0.0125 0.0133 0.0153 0.0170 0.0189 0.0191 0.0171 0.0146 0.1320 0.1244 0.1105 0.1082 0.1156 0.0929 0.0124 0.0117 0.0148 0.0130 0.0087 Tyr Tyr Cys 0.0042 0.0051 0.0033 0.0041 0.0041 0.0059 0.0066 0.0069 0.0045 0.0048 0.0481 0.0503 0.0421 0.0341 0.0400 0.0364 0.0036 0.0046 0.0077 0.0067 0.0025 Tyr Tyr Thr 0.0020 0.0044 0.0027 0.0028 0.0036 0.0027 0.0038 0.0044 0.0040 0.0019 0.0210 0.0225 0.0251 0.0243 0.0229 0.0256 0.0018 0.0018 0.0026 0.0032 0.0015 Uridine 0.0737 0.1064 0.0911 0.0840 0.1118 0.1004 0.1106 0.1528 0.1273 0.0888 0.7746 0.7881 0.7918 0.7298 0.7673 0.7304 0.0598 0.0726 0.1044 0.1047 0.0588 Urocortisol 0.0037 0.0083 0.0038 0.0122 0.0088 0.0077 0.0092 0.0101 0.0175 0.0031 0.0475 0.0480 0.0382 0.0364 0.0443 0.0413 0.0009 0.0011 0.0023 0.0029 0.0010 Val Met Trp 0.0512 0.0657 0.0615 0.0758 0.0851 0.0755 0.0854 0.1067 0.0738 0.0654 0.5325 0.5334 0.5444 0.5125 0.5103 0.5000 0.0459 0.0518 0.0740 0.0646 0.0361 Yakuchinone A;Yakuchinone-A 0.4428 0.6172 0.4783 0.5526 0.6067 0.6755 0.6510 0.7594 0.6447 0.6364 4.7792 4.8419 4.7060 4.8691 4.2708 4.0674 0.4707 0.4707 0.5657 0.5623 0.3681 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 "(10E,12Z)-Hexadeca-10,12-dienoyl-CoA" C20999 11.66 1000.3009 (+)-12-hydroxy-9Z-hexadecenoic acid 6.88 269.2113 "(13S,17R,20S)-delta14-16-NeuroF[16R,19R]" 3.92 393.2296 (+/-)-alpha-Hydroxyisovaleric acid 0.41 153.0318 Arg Glu Cys 7.99 405.1596 Arg Lys Lys 6.31 429.2977 Arg Trp Ala 9.67 430.222 Arg Val His 6.69 409.2339 Asn Asn Arg 5.45 401.1933 Asn Tyr Thr 0.44 431.1339 Asp Arg Asp 8.49 403.1595 Asp Cys Gly 0.34 292.0619 Asp Gly Asp 3.02 304.0769 Asp Trp Ser 12.17 441.1201 CL(8:0/10:0/13:0/13:0) 131824166 7.42 1071.6539 "CL(8:0/8:0/11:0/18:2(9Z,11Z))" 131823493 8.56 1081.6343 CL(8:0/8:0/12:0/12:0) 131823508 6.26 1051.5638 CL(8:0/8:0/i-13:0/i-14:0) 131823632 6.29 1093.6099 Clupadonic acid 7.62 365.2281 Coproporphyrin 6.38 695.2853 Coriandrin 119586 0.31 229.0508 Coriolic acid 5282947 7.11 295.226 Cortisol 657311 C00735 4.07 361.2002 CPA(16:0/0:0) 9801940 6.68 391.2237 Cristacarpin 3559400 7.92 353.1413 "Cyclic di-3',5'-adenylate;Cyclic di-AMP" C20565 0.46 693.0745 Cyclodehydroisolubimin 14258974 6.36 233.1528 Cyclolinopeptide A 131752420 8.57 1038.6455 Cys Glu Cys 0.39 352.062 Cys Lys Lys 8.57 412.1815 Cys Phe Lys 8.01 431.1555 Cytidine monophosphate N-acetylneuraminic acid 448209 C00128 0.42 613.1408 "DAT(19:0/25:0(2Me[S],3OH[S],4Me[S],6Me[S]))" 11.65 1043.7999 Decanoylcholine 9974373 8.49 257.2343 delta5-Demissine 131751363 9.61 1014.5317 "Deoxycorticosterone acetate;21-Acetoxypregn-4-ene-3,20-dione;Percotol" 5952 C14554 8 371.2192 D-Fructose 6-phosphate;D-Fructose 6-phosphoric acid;Neuberg ester 439160 C00085 0.39 259.0239 "DG(14:1(9Z)/18:4(6Z,9Z,12Z,15Z)/0:0)" 53477983 8.48 593.4001 "DG(15:0/18:3(6Z,9Z,12Z)/0:0)" 53478005 9.72 611.4482 DG(15:0/22:0/0:0)[iso2] 53478015 10.07 637.5716 DG(18:2n6/0:0/22:6n3) 131801995 9.8 713.4922 "DG(18:3(6Z,9Z,12Z)/14:0/0:0)" 53478112 9.49 597.4266 "DG(18:3(6Z,9Z,12Z)/16:0/0:0)[iso2]" 53478115 9.75 625.4588 "DG(18:4(6Z,9Z,12Z,15Z)/18:3(9Z,12Z,15Z)/0:0)[iso2]" 53478166 8.56 645.4278 "DG(20:4(5Z,8Z,11Z,14Z)/15:0/0:0)" 53478289 9.55 637.4597 "DG(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/0:0)" 9543872 9.73 699.475 "DG(20:5(5Z,8Z,11Z,14Z,17Z)/0:0/20:5(5Z,8Z,11Z,14Z,17Z)) (d5)" 9.73 700.4786 D-Glycero-D-galacto-heptitol 101748 0.34 211.0812 D-glycero-D-manno-Heptose;D-glycero-D-manno-Heptopyranose C21042 0.38 245.0419 DHA 445580 C06429 6.28 327.2312 DHOAA(AcO)-Val-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe 8.57 790.4471 Dicrocin 22833595 4.33 651.2594 Dihydromalyngic acid 4.46 329.2312 Dinor-PGD2 6.81 323.1843 Docosahexaenoyl Serotonin 7.52 485.3213 Donhexocin 85270250 7.99 613.4731 D-Ribose;D-Ribopyranose C21057 0.39 149.0443 "dTDP-4-dimethylamino-4,6-dideoxy-5-C-methyl-D-allose" 443208 C11447 0.35 588.1414 "dTDP-4-(methylamino)-2,3,4,6-tetradeoxy-D-glucose;dTDP-4-(methylamino)-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranose" C21395 0.4 528.1112 D-threonic acid 0.41 135.0295 Eicosapentaenoic Acid-d5 6.55 306.2501 enantio-PAF C-16 7.45 558.3318 "ent-15,16-Epoxy-1(10),13(16),14-halimatrien-19-oic acid" 131752649 5.71 315.1951 ent-16a-Hydroxy-17-acetoxy-19-kauranal 73753379 5.85 361.236 "ent-2alpha,3alpha-Dihydroxyisokaurene" C21831 6.3 303.2314 ent-9-L1-PhytoP 10.76 307.1929 "ent-Cassa-12,15-dien-2beta-ol" C21827 8.48 323.2173 E-Phenylitaconyl-CoA 0.39 990.131 Estradiol acetate glucuronide 131770405 9.08 489.2126 Estriol Benzyl Ether 9.06 413.1922 ethyl 3-(4-methoxyphenyl)oxirane-2-carboxylate 86025 5.6 221.0836 Ethyl 3-iodo-2E-acrylate 9.4 260.9147 Fe-coproporphyrin III;Coproheme III C21284 4.33 743.1565 Fructosamine 20484 0.35 214.0495 Fuca1-2GalÃ1-4[Fuca1-3]GlcNAcÃ-Sp 6.33 743.2846 Galabiosylceramide (d18:1/12:0) 9.64 840.5319 Galacturonic acid 0.38 193.0335 GalÃ1-3GalNAcÃ1-3Gala1-4GalÃ1-4GlcÃ-Sp 11.66 937.3231 gamma-Glutamylasparagine 131801686 5.76 260.089 gamma-Glutamyl-beta-cyanoalanine 53297342 C05711 6.3 242.0784 gamma-L-Glutamyl-butirosin B 46174033 C18005 6.33 719.2879 gamma-L-Glutamyl-L-2-aminobutyrate C21015 0.39 231.0985 gamma-L-Glutamyl-S-(hercyn-2-yl)-L-cysteine S-oxide C20995 9.09 461.1575 Gamma-linolenyl carnitine 53477819 6.68 456.2887 Ganglioside GA2 (d18:1/12:0) 22833614 6.3 1043.6062 Ganglioside GA2 (d18:1/18:0) 22833616 7.43 1091.7212 Ganglioside GM3 (d18:0/12:0) 53481189 7.52 1097.6646 Gln Val Ala 7.92 351.1466 Gln Val Lys 8 372.2225 Glu Arg Asn 8 452.1656 Glu His Ala 7.92 354.1432 Glu Pro Glu 8.49 372.1437 Gly Trp Lys 10.53 424.1757 Gulonic acid 0.38 195.0495 hexadec-7Z-enoic acid 7.92 253.2154 Hippurin-1 6.42 555.3122 His Glu Arg 8.01 439.207 His His Glu 12.18 456.1412 Histidinyl-Glutamate 131750769 0.4 318.0743 His Trp His 9.08 477.1986 Idebenone 10.85 337.2029 Ile His Gln 5.59 431.1824 Ile-Trp-OH 8.49 424.1489 Inosine 6021 C00294 0.43 267.072 Isochapelieric acid methyl ester 8.49 471.1566 Isolimonic acid glucoside 131752617 12.06 703.2394 Isorhamnetin 5281654 C10084 7.65 315.048 Isovalerylglutamic acid 133383 0.57 266.0782 Isovalerylsarcosine 137394 5.2 208.0759 IV2Fuc-nLc4Cer 6.71 1175.5723 Limaprost 7.88 379.2455 Linolenic Acid ethyl ester 6.55 305.2467 Lipoxin A5 7.89 385.1768 Loquatifolin A 131751016 7.98 857.3906 LPIM3(19:0/0:0) 9.59 1099.4888 LTB5 5283125 5.45 333.2048 Lys Ala His 8.49 353.1931 Lys-Nap-OH 8.57 450.1665 "LysoPA(20:2(11Z,14Z)/0:0)" 87977098 6.85 461.2629 LysoPA(22:0/0:0) 17786745 6.33 529.3113 "LysoPE(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z))" 53480948 6.32 552.3089 Maleic acid homopolymer 3032309 C00922 0.38 143.0339 Marmesin rutinoside 85117146 8.58 553.1966 Met Asn Asn 0.39 376.1309 Methionyl-Glutamate 131750777 0.62 276.0804 "Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside" 78407221 0.43 649.0991 Methyl 7Z-hexadecenoate 14029831 8.25 267.2307 methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate 7.67 309.172 Methyl isobutyrate 11039 0.32 137.0372 Methylisocitric acid 6.78 241.0116 Methyl Phenylglyoxalate 84835 1.18 163.0389 "MG(0:0/18:4(6Z,9Z,12Z,15Z)/0:0)" 53480962 8 349.2352 "MG(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0)" 131801685 6.83 479.2966 MG(13:0/0:0/0:0) 56604910 5.32 287.2203 "MG(18:2(9Z,12Z)/0:0/0:0)" 6436630 8.77 353.2682 "MG(18:3(6Z,9Z,12Z)/0:0/0:0)" 53480978 8.33 351.2518 MIPC(d18:0/16:0(2OH)) 6.82 958.5951 MIPC(d18:0/22:0) 8.57 1026.6889 MIPC(t20:0/26:0(2OH)) 9.7 1142.7612 Monomethyl glutaric acid 73917 0.55 145.0502 Myristic Acid ethyl ester 6.68 255.2311 N-(2'-(4-benzenesulfonamide)-ethyl) arachidonoyl amine 10.17 485.2806 N2-Acetyl-L-aminoadipyl-delta-phosphate 443993 C12987 0.4 282.0406 N6-cis-p-Coumaroylserotonin 5458879 4.87 321.1275 N-a-Acetyl-L-arginine 1615663 4.42 251.0929 N-Acetyl-D-galactosamine 1-phosphate 22833661 0.39 300.0464 N-Acetyl-D-galactosaminyldiphosphoundecaprenol 11953860 C05845 6.28 1002.5609 N-Acetyl-L-tyrosine 68310 0.38 258.0526 Neu5Aca2-3GalÃ1-4GlcÃ-Sp 12.06 701.2426 Neu5Gca2-3GalÃ1-4GlcÃ-Sp 6.79 717.2354 NeuAcalpha2-3Galbeta-Cer(d18:1/16:0) 6.69 1025.6289 NeuAcalpha2-3Galbeta-Cer(d18:1/20:0) 7.44 1081.6892 Neurokinin A;Substance K;Neuromedin L 13561815 C16097 6.32 1167.5335 Neuromedin N (1-4) 53481582 6.28 503.2852 N-gamma-Glutamylglutamine 21122973 2.86 274.1051 N-Glycolylneuraminic acid 123802 0.39 360.069 N-lactoyl-Leucine 57329455 2.84 202.1066 N-lactoyl-Methionine 131770418 1.84 220.0628 N-lactoyl-Phenylalanine 11075454 3.02 236.0906 N-lactoyl-Tyrosine 57329379 1.88 252.0862 N-lactoyl-Valine 131770417 6.69 224.0677 N-oleoyl histidine 6.65 454.283 N-palmitoyl glutamine 7.04 383.2893 O-Hexanoyl-adnosine monophosphate 656756 C13825 0.39 480.1075 Oleic acid(d2) 7.43 283.2624 omega-Cadinene 10375655 7.89 203.1816 Oudemansin A 131752766 5.37 289.1453 Oxalosuccinic acid 972 C05379 12.21 189.0047 Oxidized glutathione 5255796 0.42 611.1442 PA(15:0/0:0) 52929767 7.89 395.2194 "PA(17:2(9Z,12Z)/18:4(6Z,9Z,12Z,15Z))" 8.01 713.4004 "PA(17:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 8 765.4244 PA(18:1(9Z)/0:0)[U] 6.69 435.2499 PA(18:1(9Z)/14:1(9Z)) 52928915 9.49 643.4359 PA(18:1(9Z)/15:0) 52928916 8.53 695.4371 PA(20:1(11Z)/0:0) 52929759 7.41 463.2851 "PA(20:2(11Z,14Z)/15:0)" 52929153 8.57 721.4551 "PA(22:2(13Z,16Z)/22:4(7Z,10Z,13Z,16Z))" 52929377 9.88 803.5604 "PA(22:5(4Z,7Z,10Z,13Z,16Z)/22:0)" 131822124 9.99 805.5752 "PA(24:0/18:3(6Z,9Z,12Z))" 131822175 9.77 817.5473 "PA(24:1(15Z)/22:5(4Z,7Z,10Z,13Z,16Z))" 131822214 9.99 831.5911 PA(24:1(15Z)/24:1(15Z)) 131822218 8.57 903.6673 PA(8:0/i-12:0) 131822341 8.53 479.2769 PA(a-21:0/i-19:0) 131822396 9.97 795.5651 Palmitoleic Acid ethyl ester 8.56 281.2471 Panaquinquecol 2 14827985 7.2 275.167 PA(O-16:0/12:0) 7.45 613.3993 PA(O-16:0/14:0) 8.09 605.4495 PA(P-16:0/16:1(9Z)) 8 629.4534 "PA(P-16:0/18:3(6Z,9Z,12Z))" 7.98 653.4506 PA(P-16:0/20:1(11Z)) 9.7 685.522 "PA(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z))" 7.88 677.453 Parapyruvate;4-Hydroxy-4-methyl-2-oxoglutarate 440249 C06033 0.4 175.0237 PC(13:0/0:0)[U] 6.65 452.2776 "PC(14:2(Z)l8,8/0:0)[U]" 6.48 464.2766 PC(15:0/0:0)[S] 6.69 480.3087 PC(16:1(9Z)/0:0)[U] 6.51 492.3077 "PC(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 24778983 9.66 864.5347 "PC(19:3(10Z,13Z,16Z)/0:0)" 6.56 530.321 "PC(20:3(8Z,11Z,14Z)/0:0)" 52924055 6.56 580.3145 "PC(20:4(5Z,8Z,11Z,14Z)/0:0)" 24779476 6.33 578.3009 "PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:0)" 52923351 10 806.5755 "PC(22:2(13Z,16Z)/24:1(15Z))" 53479241 8.57 958.7037 "PC(22:5(4Z,7Z,10Z,13Z,16Z)/P-18:1(11Z))" 53479337 9.79 852.5673 "PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 10415542 6.32 602.3009 PC(23:0/26:0)[U] 11.66 970.8127 "PC(DiMe(11,3)/DiMe(9,5))" 131770066 9.65 901.5669 PC(O-12:0/2:0)[U] 7.02 466.2948 PC(O-14:0/2:0)[U] 7.03 494.324 PC(O-15:0/2:0)[U] 7.44 508.3399 PC(O-18:0/O-2:1(1E)) 7.44 570.3669 PC(O-18:1(9E)/0:0)[S] 6.69 542.3358 PC(O-18:1(9E)/2:0)[U] 6.71 584.3495 PC(O-8:0/O-1:0)[U] 11.39 382.2339 "PC(P-16:0/22:2(13Z,16Z))" 53480691 10.03 832.5983 "PC(P-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 9.94 880.5971 PE(14:1(9Z)/0:0) 52925151 9.09 422.2281 PE(16:1(9Z)/22:1(13Z)) 53479600 10 770.5654 PE(18:1(9Z)/0:0) 58177709 6.83 478.2933 "PE(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z))" 52924455 8 766.4266 PE(20:1(11Z)/0:0) 52925139 7.53 506.3242 "PE(20:3(5Z,8Z,11Z)/14:0)" 53479742 9.8 712.4903 "PE(20:3(8Z,11Z,14Z)/0:0)" 52925141 6.55 502.2926 "PE(20:3(8Z,11Z,14Z)/14:1(9Z))" 52924606 9.72 710.474 "PE(20:4(5Z,8Z,11Z,14Z)/0:0)" 42607465 6.3 500.2776 PE(22:1(13Z)/14:0) 53479852 9.99 744.5502 "PE(22:1(13Z)/18:3(9Z,12Z,15Z))" 53479862 9.97 794.5637 "PE(22:4(7Z,10Z,13Z,16Z)/0:0)" 52925133 6.33 528.3087 "PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 52925132 6.28 524.2777 PE-Cer(d14:1(4E)/20:0(2OH)) 9.72 711.4813 "PE(DiMe(13,5)/DiMe(9,5))" 131770165 9.9 878.586 "PE(MonoMe(11,5)/MonoMe(11,5))" 131770203 9.76 850.5563 PE(O-20:0/22:0) 0.31 852.6616 PG(10:0/10:0)[U] 6.32 553.3111 PG(16:0/0:0)[U] 9.48 483.2714 PG(18:0/0:0)[U] 6.84 547.2837 PG(18:1(9E)/0:0)[U] 9.64 509.2872 "PG(18:2(9Z,12Z)/0:0)" 7.7 507.2719 "PG(18:3(6Z,9Z,12Z)/15:0)" 7.88 729.464 "PG(18:3(6Z,9Z,12Z)/22:4(7Z,10Z,13Z,16Z))" 52926660 11.98 819.5148 PG(20:1(11Z)/0:0) 7.65 573.2936 "PG(20:3(8Z,11Z,14Z)/0:0)" 8.13 533.2855 "PG(20:4(5Z,8Z,11Z,14Z)/0:0)" 7.38 531.2732 "PG(20:4(5Z,8Z,11Z,14Z)/15:1(9Z))" 8.58 789.4446 PG(21:0/0:0) 6.32 589.3333 PG(21:0/18:1(9Z)) 9.8 853.5724 PG(21:0/19:0) 10.01 869.6059 PG(21:0/20:1(11Z)) 9.95 881.5994 "PG(21:0/22:2(13Z,16Z))" 10.02 907.6142 PG(22:0/17:0) 9.96 855.5916 PG(22:1(11Z)/0:0) 12.08 601.3249 "PG(22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 10.08 873.5634 "PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 7.32 555.2714 PG(a-13:0/i-24:0) 131823286 9.81 827.5603 PGD2-d4 7.99 355.2452 PGF1 analog 9.97 351.2194 PG(O-20:0/0:0) 7.45 561.3319 PGP(16:1(9Z)/16:1(9Z)) 53481808 8 833.4121 "PGP(18:3(6Z,9Z,12Z)/18:3(9Z,12Z,15Z))" 53481887 7.88 881.412 "PGP(18:3(6Z,9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))" 53481893 9.66 897.4634 PG(P-20:0/0:0) 6.86 559.3167 "PG(P-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 9.75 869.5434 "PGP(22:5(4Z,7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 131823150 9.65 947.4811 "PGP(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z))" 131823374 12 921.4638 Phe Ala Arg 8.48 391.2063 Phe Arg Pro 8.57 417.2219 Phe Gln Glu 8.47 421.1716 Phe Gln Phe 10.52 475.1732 Phe-Nap-OH 7.92 469.1387 Phenylephrine 3-O-sulfate 0.38 246.0466 Phe-Phe-OH 0.33 455.1008 Phe Tyr Asp 8.48 442.1647 Phloionolic acid 5282938 C19621 5.15 331.2469 "PI(12:0/18:4(6Z,9Z,12Z,15Z))" 8.1 809.4052 PI(15:1(9Z)/22:0) 9.76 877.5741 PI(16:0/0:0) 7.65 571.2881 PI(16:1(9Z)/14:1(9Z)) 7.88 813.4281 PI(18:0/0:0) 12.08 599.3193 PI(18:1(9Z)/0:0) 12.04 597.3033 "PI(18:3(9Z,12Z,15Z)/0:0)" 6.29 593.2678 "PI(18:4(6Z,9Z,12Z,15Z)/0:0)" 4.33 627.2366 PI(19:0/0:0) 6.31 613.3329 PI(19:0/16:0) 9.76 851.5597 "PI(19:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 10.1 923.5736 PI(20:0/18:1(9Z)) 9.66 927.5691 "PI(20:3(8Z,11Z,14Z)/0:0)" 7.28 621.3032 "PI(20:4(5Z,8Z,11Z,14Z)/0:0)" 6.78 619.2881 PI(22:0/15:0) 9.9 879.5893 "PI(22:0/20:4(5Z,8Z,11Z,14Z))" 7.94 941.604 PI(22:1(11Z)/20:0) 8.49 947.6543 "PI(22:1(11Z)/22:2(13Z,16Z))" 8.57 971.656 "PI(22:1(11Z)/22:4(7Z,10Z,13Z,16Z))" 7.99 967.6254 "PI(22:4(7Z,10Z,13Z,16Z)/0:0)" 8.04 647.3184 "PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 6.77 643.2871 PIM1(16:0/14:0) 9.66 943.5455 PIM1(18:0/18:0) 6.68 1027.6289 "PIM1(18:2(9Z,12Z)/16:2(9Z,12Z))" 9.75 991.5467 PIM1(19:0/18:1(9Z)) 8.57 1039.6416 PIM2(16:0/16:1(9Z)) 6.74 1167.5836 PIM2(16:0/18:0) 8.57 1161.6653 PIM2(17:0/14:0) 6.72 1119.6159 PIM2(17:0/18:0) 7.44 1175.6767 "PIM2(18:2(9Z,12Z)/16:2(9Z,12Z))" 6.8 1189.5716 PI(O-16:0/20:1(11Z)) 10.05 849.5816 "PI(O-16:0/20:2(11Z,14Z))" 10.03 847.5728 PI(O-16:0/21:0) 7.87 865.6099 "PI(O-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 9.74 867.54 "PI(O-18:0/18:4(6Z,9Z,12Z,15Z))" 9.8 843.54 PI(O-20:0/14:1(9Z)) 10 821.5527 "PI(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 9.64 865.53 "PIP(18:3(6Z,9Z,12Z)/18:1(11Z))" 131750502 9.65 1011.5297 PIP(20:1(11Z)/18:1(9Z)) 131750506 9.61 969.5446 "PIP(20:3(8Z,11Z,14Z)/16:0)" 53480204 9.62 975.4866 PIP2(16:0/18:0) 53480226 11.9 997.4819 Pipercyclobutanamide A 131751971 6.49 569.2705 Polyporusterone A 85041613 5.98 513.3011 Pristimerol 6.3 501.2809 Priverogenin B 12314519 7.44 509.3427 Pro Arg Ala 12.19 341.196 Pro Arg Gly 12.13 327.1818 Pro Gln Asn 8.49 356.1594 Pro Gly Trp 7.77 357.157 Prostaglandin D2-1-glyceryl ester 53481917 11.62 425.255 Prostaglandin E2 p-acetamidophenyl ester 9.47 484.2748 Prostaglandin E2-PEG11-biotin 6.69 1103.6451 Prostaglandin G2 2-glyceryl Ester 91666454 9.79 441.2508 Pro Trp Glu 8.57 429.1782 PS(12:0/0:0) 8 440.203 PS(15:0/22:1(13Z)) 131819718 9.88 802.557 PS(15:0/24:1(15Z)) 131819722 9.99 830.5877 PS(17:1(9Z)/0:0) 7.68 508.2632 PS(17:1(9Z)/22:1(11Z)) 9.87 828.5702 "PS(17:1(9Z)/22:2(13Z,16Z))" 9.81 826.5568 PS(18:0/19:0)[U] 9.99 804.5717 "PS(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 91746196 7.49 834.527 "PS(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z))" 52925551 8.58 774.4398 PS(19:1(9Z)/0:0) 6.06 536.2976 "PS(20:2(11Z,14Z)/21:0)" 10 856.5997 "PS(20:3(8Z,11Z,14Z)/0:0)" 6.84 546.2808 "PS(20:3(8Z,11Z,14Z)/21:0)" 9.96 854.588 PS(21:0/0:0) 12.08 602.3268 "PS(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 9.74 876.5686 PS(22:0/0:0) 6.43 616.3332 "PS(22:2(13Z,16Z)/22:4(7Z,10Z,13Z,16Z))" 52925895 9.66 926.5609 "PS(22:4(7Z,10Z,13Z,16Z)/17:2(9Z,12Z))" 11.98 820.5175 "PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 6.48 568.2672 "PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z))" 52925939 9.76 830.4899 "PS(DiMe(11,5)/DiMe(11,3))" 131770242 9.66 892.5329 "PS(DiMe(13,5)/DiMe(13,5))" 131770264 6.69 976.6345 Purine deoxyribonucleoside;Purine 2'-deoxyribonucleoside C20463 12.04 235.083 Pyruvic acid 1060 C00022 0.39 87.0089 Ribonic acid 5460677 C01685 0.39 165.0389 Ricinoleic acid 5282942 7.62 297.2414 Schizonepetoside C 46173961 C17636 7.01 365.1387 Sericetin 8 403.1573 Sericetin Diacetate 0.33 487.1773 Ser Trp Pro 8.49 423.1455 Ser Trp Tyr 8.3 453.1789 S-(PGA2)-glutathione 53481602 7.45 640.2907 Taurochenodeoxycholic acid 3-sulfate 6.84 562.2465 Taurolithocholic acid 3-glucuronide 6.55 658.3242 Teasterone 23724583 C15791 8.56 483.3287 Tetrahydrodipicolinate 632 0.42 170.0459 "TG(15:0/22:4(7Z,10Z,13Z,16Z)/15:0)" 131754689 8.56 889.7009 "TG(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z))" 131754915 8.56 945.6713 "TG(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/24:1(15Z))" 131754903 11.66 1009.8074 TG(15:0/24:0/15:0) 131754262 11.66 889.8221 TG(18:0/o-18:0/18:0) 131756452 11.65 911.8216 TG(20:0/15:0/20:0) 131756504 11.66 903.8308 "TG(20:0/18:3(6Z,9Z,12Z)/20:0)" 131756864 11.65 975.8197 "TG(20:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z)/20:1(11Z))" 131761456 11.62 1023.8233 "TG(20:1(11Z)/o-18:0/20:4(5Z,8Z,11Z,14Z))" 131761590 11.66 957.8125 "TG(20:3(5Z,8Z,11Z)/o-18:0/20:3(5Z,8Z,11Z))" 131762122 11.65 919.8116 "TG(20:4(5Z,8Z,11Z,14Z)/22:1(13Z)/20:4(5Z,8Z,11Z,14Z))" 131764767 11.66 983.8128 "TG(20:5(5Z,8Z,11Z,14Z,17Z)/22:2(13Z,16Z)/o-18:0)" 131766280 11.67 945.8194 "TG(20:5(5Z,8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z))" 131766305 7.42 1005.674 "TG(20:5(5Z,8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 131766307 7.43 1031.6857 "TG(21:0/22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]" 11.66 1057.8068 "TG(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3]" 11.66 1055.7851 "TG(22:1(13Z)/19:2n6/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 131762421 11.66 997.8209 "TG(22:2(13Z,16Z)/18:4(6Z,9Z,12Z,15Z)/22:2(13Z,16Z))" 131765158 11.66 1021.7993 "TG(22:4(7Z,10Z,13Z,16Z)/o-18:0/22:4(7Z,10Z,13Z,16Z))" 131765445 11.65 1007.82 Thr Gly Gly 0.42 268.0729 Thr Lys Thr 8.57 383.1725 Thr Phe Met 0.43 432.1357 Thr Tyr Asp 12.06 396.1448 Thyrotropin releasing hormone 638678 C03958 9.57 361.1643 trans-Aconitic acid 444212 C02341 0.41 173.0081 Trihexosylceramide (d18:1/18:0) 14215292 6.55 1086.6718 Trihexosylceramide (d18:1/24:0) 14184732 11.65 1134.7878 Trp Arg Arg 9.48 551.2583 Trp Arg Cys 8.57 498.1709 Trp Lys Pro 7.89 464.2095 Trp Ser Asn 8 404.1595 Trp Ser His 8.57 427.1757 Trp Trp Pro 8.57 486.2106 Tryptophyl-Arginine 21689254 4.04 359.1811 Tumonoic Acid H 6.69 482.3138 Tyr Gln Phe 8.01 491.1722 Tyr Glu Tyr 8.56 472.1745 Tyr-Gly-OH 0.79 359.0859 Tyr Ile Gln 7.89 457.1879 TyrMe-Asn-OH 0.39 430.1268 Tyr Pro Glu 7.99 406.1616 Tyr Thr Gln 8.58 409.1692 Tyr Trp Cys 12.21 469.1562 Tyr Tyr Cys 0.38 482.1155 Tyr Tyr Thr 8.51 444.1747 Uridine 6029 C00299 0.41 243.0606 Urocortisol 3.92 365.2309 Val Met Trp 7.99 433.1939 Yakuchinone A;Yakuchinone-A C20211 12.09 311.1675 METABOLITES_END #END