#METABOLOMICS WORKBENCH lmishra_20240731_042133 DATATRACK_ID:5062 STUDY_ID:ST003378 ANALYSIS_ID:AN005532 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 lipidomics CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME ACQUITY UPLC CSH C18 (2.1 x 50mm, 1.7um) CH:COLUMN_TEMPERATURE 65 CH:FLOW_GRADIENT 0-0.5 min with 60% (A)+40%(B), 0.5-8.5 min 100% (B), 8.5-11 min 60% (A)+40%(B) CH:FLOW_RATE 0.5 mL/min CH:SOLVENT_A 50% acetonitrile/50% water; 0.1% formic acid CH:SOLVENT_B 90% isopropyl alcohol (IPA) /10% acetonitrile; 0.1% formic acid CH:CHROMATOGRAPHY_TYPE Reversed phase #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Waters Xevo-TQ-S MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:MS_COMMENTS The column eluent was introduced directly into the mass spectrometer by MS:MS_COMMENTS electrospray. Mass spectrometry was performed on a quadrupole-time-of-flight MS:MS_COMMENTS mass spectrometer operating in either negative or positive electrospray MS:MS_COMMENTS ionization. Positive mode has a capillary voltage of 3.0 kV, a sampling cone MS:MS_COMMENTS voltage of 30 V, and a source offset of 80 V. Negative mode has a capillary MS:MS_COMMENTS voltage of 2.75 kV, a sampling cone voltage of 20 V, and a source offset of 80 MS:MS_COMMENTS V. The de-solvation gas flow was 600 L/hr. and the temperature was set to 500 MS:MS_COMMENTS â°C. The cone gas flow was 25 L/h, and the source temperature was 100 â°C. The MS:MS_COMMENTS data were acquired in the Sensitivity and MS Mode with a scan time of 0.1 MS:MS_COMMENTS seconds, and inter-scan delay at 0.08 seconds. Accurate mass was maintained by MS:MS_COMMENTS infusing Leucine Enkephalin (556.2771 m/z) in 50% aqueous acetonitrile (1.0 MS:MS_COMMENTS ng/mL ) at a rate of 10 μL/min via the lock-spray interface every 10 seconds. MS:MS_COMMENTS Data were acquired in centroid mode from 50 to 1200 m/z mass range for TOF-MS MS:MS_COMMENTS scanning. Pooled sample injections at the beginning and end of the run (one pool MS:MS_COMMENTS was created by mixing a set aliquot from all samples) were used as quality MS:MS_COMMENTS controls (QCs) to assess inconsistencies that are particularly evident in large MS:MS_COMMENTS batch acquisitions in terms of retention time drifts and variation in ion MS:MS_COMMENTS intensity over time. Peak picking from the Waters raw data was done using an MS:MS_COMMENTS R-based implementation of XCMS with parameter optimization using the MS:MS_COMMENTS Isotopologue Parameter Optimization (IPO) package. Intensity values were MS:MS_COMMENTS standardized to internal standards and protein quantification (per Bradford MS:MS_COMMENTS assay) for each sample. Data integrity check, normalization, univariate analysis MS:MS_COMMENTS and principal component analysis (PCA) was completed. MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Normalized peak intensity MS_METABOLITE_DATA_START Samples S25 S28 S32 S33 S34 S27 S31 S37 S38 S39 S22 S23 S29 S35 S41 S42 S24 S26 S30 S36 S40 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 Arg Glu Arg 0.2196 0.4854 0.3346 0.4441 0.4479 0.4005 0.4699 0.5249 0.5311 0.3218 2.9585 3.0042 2.8105 2.7707 2.9163 2.8823 0.1743 0.2578 0.4034 0.5229 0.2905 Arg Leu Val 0.0236 0.0485 0.0560 0.0754 0.0426 0.0633 0.0511 0.0707 0.0494 0.0372 0.3340 0.3312 0.3233 0.2953 0.3212 0.3218 0.0143 0.0241 0.0594 0.0647 0.0201 Arg Ser Ser 0.1805 0.3208 0.2402 0.2983 0.2620 0.2790 0.3444 0.3883 0.3485 0.2259 2.1205 2.0885 2.0238 1.9454 1.9573 2.0163 0.1455 0.1974 0.3001 0.3361 0.2018 Asp Arg Asn 0.0086 0.0137 0.0109 0.0153 0.0136 0.0148 0.0155 0.0169 0.0176 0.0106 0.0893 0.0947 0.0891 0.0845 0.0922 0.0834 0.0079 0.0084 0.0145 0.0164 0.0098 Asp Asp Asn 0.3499 0.5602 0.4611 0.5536 0.5161 0.6023 0.7101 0.8319 0.6873 0.4573 4.0560 4.0434 3.8238 3.6724 4.0948 3.9010 0.2934 0.3578 0.5800 0.6408 0.4105 CL(10:0/10:0/11:0/i-17:0) 0.0067 0.0117 0.0095 0.0115 0.0093 0.0106 0.0122 0.0161 0.0146 0.0097 0.0787 0.0735 0.0737 0.0738 0.0784 0.0748 0.0052 0.0073 0.0116 0.0139 0.0078 "CL(1^-[18:2(9Z_12Z)/0:0]_3^-[18:2(9Z_12Z)/0:0])" 0.1250 0.1200 0.1617 0.1875 0.1677 0.1887 0.2129 0.2181 0.1986 0.1397 1.4451 1.4248 1.4641 1.1410 0.8002 0.7131 0.0556 0.1108 0.1278 0.1925 0.1385 CL(8:0/10:0/10:0/a-13:0) 0.0159 0.0490 0.0343 0.0611 0.0532 0.0379 0.0520 0.0584 0.0856 0.0278 0.2431 0.3233 0.0857 0.2751 0.3013 0.2925 0.0142 0.0223 0.0254 0.0513 0.0349 "CL(8:0/11:0/12:0/18:2(9Z_11Z))" 0.0063 0.0110 0.0102 0.0115 0.0093 0.0107 0.0129 0.0159 0.0139 0.0090 0.0784 0.0731 0.0756 0.0739 0.0779 0.0767 0.0050 0.0074 0.0116 0.0130 0.0082 "CL(8:0/8:0/10:0/18:2(9Z_11Z))" 0.1256 0.4623 0.1936 0.3359 0.3750 0.2368 0.3070 0.5834 0.5458 0.1579 1.8748 1.9623 1.7439 1.8162 1.8340 1.8129 0.0656 0.1048 0.2001 0.3581 0.1960 CL(8:0/8:0/11:0/i-20:0) 0.0830 0.1499 0.1199 0.1578 0.1819 0.1487 0.1462 0.1783 0.1954 0.1181 0.9204 0.9437 0.8680 0.9140 0.9638 0.9269 0.0427 0.0544 0.1163 0.1131 0.0843 CL(8:0/8:0/8:0/15:0) 0.1242 0.4117 0.2508 0.4208 0.3727 0.2741 0.4005 0.4411 0.5306 0.1705 1.9744 2.0839 1.9419 1.9418 1.9568 1.9851 0.0857 0.1361 0.1901 0.3876 0.2056 CL(8:0/8:0/8:0/i-12:0) 0.0419 0.0850 0.0647 0.0719 0.0609 0.0789 0.0979 0.1054 0.0890 0.0710 0.5234 0.5620 0.5422 0.4904 0.4844 0.4636 0.0392 0.0463 0.0843 0.0739 0.0580 CL(8:0/8:0/i-13:0/i-14:0) 0.0402 0.0831 0.0680 0.0889 0.0881 0.0830 0.0859 0.1012 0.0981 0.0710 0.5051 0.5551 0.5080 0.5098 0.5357 0.4796 0.0565 0.0474 0.0637 0.0774 0.0497 CloÃsone butyrate 0.0124 0.0225 0.0176 0.0224 0.0187 0.0252 0.0293 0.0464 0.0266 0.0229 0.2132 0.2285 0.2169 0.1834 0.1831 0.1671 0.0155 0.0157 0.0250 0.0213 0.0169 Clupanodonyl carnitine 25.2014 56.2003 44.0678 62.2255 57.7388 55.5136 75.0108 82.1172 80.1687 41.2922 372.9900 372.4794 361.0315 355.5556 377.4506 368.7767 18.5968 28.5221 39.3053 59.0176 34.0672 CPA(18:0/0:0) 0.0801 0.1687 0.1313 0.1524 0.1558 0.1493 0.1560 0.2096 0.1831 0.1033 1.1284 1.1753 1.0973 1.1288 1.1400 1.0912 0.0675 0.0708 0.1371 0.1644 0.0924 CPA(18:1(11Z)/0:0) 0.0409 0.0979 0.0524 0.1131 0.1036 0.0658 0.0862 0.2665 0.1193 0.2875 0.6321 0.6505 0.6020 0.6213 0.6828 0.6524 0.0438 0.0443 0.0542 0.1013 0.0537 "Cytidine 2^_3^-cyclic phosphate" 0.0313 0.0446 0.0347 0.0439 0.0593 0.0406 0.0782 0.0586 0.0501 0.0431 0.2958 0.2858 0.3086 0.3254 0.3432 0.3581 0.0183 0.0225 0.0478 0.0646 0.0252 Cytotrienin A 0.0198 0.0472 0.0332 0.0562 0.0508 0.0379 0.0646 0.0753 0.0685 0.0165 0.2662 0.2827 0.2451 0.2495 0.2561 0.2840 0.0087 0.0131 0.0210 0.0334 0.0308 D-allo-Isoleucine 0.0109 0.0159 0.0134 0.0143 0.0142 0.0159 0.0189 0.0180 0.0198 0.0133 0.1223 0.1082 0.0957 0.1086 0.1178 0.1063 0.0091 0.0114 0.0170 0.0175 0.0105 "DAT(16:0/23:0(2Me[S]_3OH[S]_4Me[S]_6Me[S]))" 0.0070 0.0119 0.0106 0.0131 0.0124 0.0119 0.0145 0.0169 0.0132 0.0099 0.0773 0.0848 0.0875 0.0770 0.0871 0.0782 0.0057 0.0083 0.0127 0.0147 0.0089 "DAT(16:0/25:0(2Me[S]_3OH[S]_4Me[S]_6Me[S]))" 0.0157 0.0307 0.0206 0.0264 0.0221 0.0258 0.0297 0.0326 0.0313 0.0198 0.1971 0.1898 0.2047 0.1773 0.1775 0.1766 0.0126 0.0165 0.0281 0.0294 0.0169 Deoxycholic acid disulfate 0.0127 0.0246 0.0226 0.0188 0.0268 0.0208 0.0261 0.0241 0.0235 0.0139 0.1808 0.1659 0.1439 0.1612 0.1612 0.1543 0.0091 0.0112 0.0191 0.0197 0.0130 Desmosterol 0.0230 0.0379 0.0361 0.0417 0.0339 0.0423 0.0471 0.0560 0.0448 0.0327 0.2964 0.2756 0.2833 0.2300 0.2909 0.2675 0.0190 0.0223 0.0369 0.0445 0.0309 D-Fructose 6-phosphate;D-Fructose 6-phosphoric acid;Neuberg ester 0.0537 0.0930 0.0728 0.0905 0.0867 0.0930 0.1172 0.1235 0.1062 0.0694 0.6220 0.6742 0.6339 0.5597 0.6417 0.5649 0.0420 0.0589 0.0919 0.1070 0.0673 DG(14:1(9Z)/14:1(9Z)/0:0) 0.0719 0.0996 0.0896 0.1216 0.0952 0.1313 0.1459 0.2023 0.1375 0.0947 0.8257 0.8393 0.8417 0.7981 0.7950 0.8223 0.0546 0.0670 0.1065 0.1179 0.0849 DG(21:0/22:1(13Z)/0:0)[iso2] 0.0184 0.0365 0.0281 0.0307 0.0279 0.0327 0.0411 0.0440 0.0424 0.0254 0.2396 0.2265 0.1937 0.2264 0.2097 0.2090 0.0139 0.0215 0.0301 0.0434 0.0235 D-Glycero-D-galacto-heptitol 0.0059 0.0098 0.0108 0.0108 0.0098 0.0117 0.0148 0.0145 0.0140 0.0079 0.0748 0.0806 0.0730 0.0695 0.0679 0.0606 0.0052 0.0068 0.0112 0.0133 0.0072 DG(P-14:0/18:1(9Z)) 0.0726 0.1794 0.1086 0.1173 0.1175 0.1055 0.1141 0.1196 0.1149 0.0967 1.0067 1.0246 1.0504 0.9868 1.0664 1.0531 0.1380 0.1637 0.1883 0.2416 0.1300 Dicrocin 0.0406 0.0747 0.0606 0.0541 0.0452 0.0664 0.0718 0.1746 0.0714 0.0603 0.4282 0.4227 0.4356 0.4156 0.4402 0.4314 0.0324 0.0398 0.0634 0.0833 0.0462 Dihydrodaidzin 0.0126 0.0250 0.0183 0.0210 0.0197 0.0221 0.0258 0.0318 0.0249 0.0173 0.1662 0.1405 0.1565 0.1393 0.1564 0.1626 0.0133 0.0147 0.0217 0.0257 0.0151 dihydroxy-fumaric acid 0.0198 0.0340 0.0298 0.0324 0.0331 0.0331 0.0399 0.0485 0.0451 0.0259 0.2282 0.2082 0.2333 0.2363 0.2471 0.2301 0.0148 0.0212 0.0330 0.0443 0.0231 D-Mannosyl-1-phosphoundecaprenol 0.0062 0.0110 0.0080 0.0113 0.0091 0.0098 0.0130 0.0145 0.0124 0.0086 0.0704 0.0697 0.0746 0.0676 0.0697 0.0670 0.0048 0.0071 0.0105 0.0127 0.0072 enantio-PAF C-16 18.3552 32.0071 27.2566 37.6196 42.5035 31.3247 38.1785 36.6713 47.4686 23.5032 219.4090 215.7087 203.9489 206.4997 207.0530 206.1839 8.4376 13.4300 25.2416 29.4623 20.9476 "Estra-1_3_5(10)-triene-3_6beta_17beta-triol triacetate" 0.0386 0.0807 0.0573 0.0726 0.0685 0.0736 0.0733 0.0831 0.0880 0.0606 0.4972 0.5201 0.4746 0.4901 0.5222 0.4941 0.0345 0.0467 0.0656 0.0843 0.0580 Estrane;19-Norandrostane 0.0291 0.2628 0.1251 0.0408 0.0932 0.0225 0.0254 0.1304 0.0345 0.0808 0.7917 0.8292 0.7885 0.6977 0.7575 0.7739 0.1884 0.1291 0.2930 0.2334 0.0673 Estrone Hemisuccinate 0.3602 0.6166 0.4966 0.6186 0.5573 0.6889 0.6758 0.8212 0.7261 0.5050 4.2726 4.2462 4.2461 3.9884 4.4932 4.2213 0.3417 0.3728 0.6381 0.6311 0.3734 Filicin;Filixic acid BBB 0.0205 0.0481 0.0313 0.0383 0.0366 0.0316 0.0578 0.0533 0.0571 0.0178 0.2335 0.2561 0.2484 0.2274 0.2809 0.2312 0.0118 0.0187 0.0231 0.0407 0.0265 Galabiosylceramide (d18:1/25:0) 0.0075 0.0128 0.0106 0.0131 0.0123 0.0135 0.0180 0.0189 0.0172 0.0109 0.0958 0.0944 0.0966 0.0902 0.0969 0.0951 0.0063 0.0090 0.0148 0.0168 0.0102 Galabiosylceramide (d18:1/26:0) 0.0124 0.0227 0.0173 0.0215 0.0178 0.0206 0.0282 0.0262 0.0259 0.0161 0.1413 0.1433 0.1435 0.1471 0.1398 0.1462 0.0109 0.0134 0.0208 0.0250 0.0152 GlcNAcÃ1-3GalÃ1-4GlcNAcÃ-Sp 0.0089 0.0177 0.0157 0.0194 0.0192 0.0201 0.0188 0.0257 0.0256 0.0154 0.1097 0.0970 0.1234 0.1269 0.1595 0.1672 0.0102 0.0089 0.0149 0.0198 0.0145 Glu Glu 0.0221 0.0293 0.0287 0.0433 0.0474 0.0404 0.0720 0.0586 0.0478 0.0375 0.1702 0.1674 0.2060 0.2901 0.2733 0.3068 0.0094 0.0223 0.0435 0.0636 0.0227 Glu Ile 0.0285 0.0557 0.0478 0.0515 0.0529 0.0597 0.0491 0.0427 0.0610 0.0430 0.3360 0.3357 0.3051 0.2926 0.3227 0.3138 0.0308 0.0280 0.0435 0.0496 0.0305 Glu Met 0.0630 0.1768 0.1023 0.1263 0.1261 0.1521 0.1266 0.1679 0.1842 0.1077 0.9461 0.8449 0.9807 0.8700 0.8364 0.9532 0.0712 0.1061 0.1269 0.1580 0.1005 Glutaminyllysine 0.0103 0.0185 0.0147 0.0179 0.0126 0.0160 0.0198 0.0219 0.0190 0.0130 0.1026 0.0917 0.1083 0.1029 0.1091 0.1058 0.0064 0.0109 0.0144 0.0215 0.0120 Glycidyl stearate 1.2115 2.3300 2.0269 2.4286 2.3723 2.4358 2.3792 3.2929 2.8507 1.6286 15.1771 15.3250 14.7084 14.4879 15.0327 14.9835 0.9962 1.0795 1.8227 2.1113 1.4357 Gulonic acid 0.0232 0.0632 0.0395 0.0516 0.0568 0.0820 0.0467 0.0681 0.0911 0.0419 0.3205 0.2995 0.3431 0.3628 0.5222 0.4653 0.0261 0.0326 0.0548 0.0545 0.0314 Harderoporphyrinogen 0.3528 0.6234 0.4920 0.4301 0.3448 0.5202 0.5517 0.6992 0.5392 0.4430 3.6810 3.6373 3.6015 3.6462 3.7823 3.7173 0.3081 0.3351 0.5103 0.7774 0.3758 Hexadecanal-d5 0.0073 0.0105 0.0118 0.0110 0.0105 0.0118 0.0146 0.0147 0.0132 0.0102 0.0890 0.0750 0.0731 0.0827 0.0900 0.0926 0.0054 0.0057 0.0116 0.0145 0.0070 His-Asp-OH 0.0688 0.1193 0.0898 0.0954 0.1066 0.0993 0.1318 0.1283 0.1096 0.0930 0.7079 0.6724 0.7270 0.7165 0.6879 0.7094 0.0447 0.0616 0.0925 0.1380 0.0508 His-Phe-OH 0.0252 0.0347 0.0355 0.0424 0.0371 0.0454 0.0572 0.0603 0.0475 0.0335 0.2946 0.2890 0.2617 0.2629 0.3076 0.2883 0.0229 0.0276 0.0418 0.0453 0.0293 His Val Met 0.0220 0.0397 0.0288 0.0383 0.0363 0.0366 0.0449 0.0471 0.0457 0.0283 0.2747 0.2876 0.2523 0.2368 0.2371 0.2299 0.0178 0.0251 0.0369 0.0415 0.0266 Imidazolelactic acid 0.0791 0.1453 0.1180 0.1478 0.1420 0.1457 0.1725 0.2050 0.1978 0.1269 0.9940 0.9301 1.0485 0.8382 1.1279 0.9514 0.0604 0.0899 0.1429 0.1709 0.1164 Isochapelieric acid methyl ester 0.0517 0.0637 0.0532 0.0726 0.0566 0.0731 0.0751 0.0977 0.0823 0.0590 0.6164 0.5463 0.5169 0.4933 0.4692 0.5263 0.0323 0.0529 0.0739 0.0798 0.0498 Isorhamnetin 3-(6^^-acetylgalactoside) 0.0129 0.0238 0.0162 0.0160 0.0172 0.0220 0.0227 0.0265 0.0204 0.0169 0.1488 0.1564 0.1458 0.1308 0.1242 0.1317 0.0110 0.0152 0.0221 0.0199 0.0134 isovaleryl-L-carnitine 0.0553 0.1379 0.1059 0.1159 0.1071 0.0985 0.1605 0.1864 0.1328 0.0916 0.7060 0.7648 0.7299 0.7502 0.7826 0.7941 0.0331 0.0663 0.1132 0.1598 0.0661 LacCer(d18:0/14:0) 0.9484 1.4090 1.1745 1.2657 1.3202 1.4911 1.5885 2.0186 1.7438 1.1311 10.2360 10.2929 9.7178 9.1478 9.6678 9.2295 0.5450 0.8351 1.5835 1.7035 0.9949 LacCer(d18:1/14:0) 11.5248 16.1408 12.8893 13.2404 17.4642 18.3089 12.6006 16.5633 18.3123 12.6888 118.8732 116.7255 108.1879 100.4269 105.3298 97.8420 8.6226 7.9694 16.2654 13.5833 8.9419 Lactosylceramide (d18:1/26:1(17Z)) 0.0126 0.0240 0.0152 0.0190 0.0166 0.0184 0.0200 0.0237 0.0221 0.0164 0.1573 0.1653 0.1506 0.1605 0.1407 0.1388 0.0152 0.0121 0.0195 0.0205 0.0116 L-Carnitine 0.4631 0.7839 0.6998 1.1473 0.9218 0.7775 1.2212 1.2258 1.0495 0.6747 5.9534 6.0035 5.6596 5.7277 5.7402 5.7815 0.2897 0.4185 0.7202 0.9755 0.5431 Leu His Asn 0.4223 0.6911 0.5517 0.6753 0.6062 0.6752 0.7828 0.9576 0.7986 0.5574 4.8827 4.8790 4.8905 4.6305 4.6810 4.8721 0.3485 0.4429 0.7137 0.7700 0.4845 Leukotriene D4-d5 2.2298 5.3514 3.3809 4.8550 4.8338 3.9620 4.6145 5.0166 5.7586 2.7781 29.7671 29.4525 28.3768 27.9310 28.9767 28.4503 1.5390 2.4526 3.4711 5.5156 3.0681 Leukotriene D4 methyl ester 0.0219 0.0863 0.0436 0.0508 0.0535 0.0439 0.0593 0.0585 0.0738 0.0331 0.3591 0.3830 0.2560 0.3440 0.3715 0.2849 0.0252 0.0378 0.0339 0.0752 0.0277 Levomethadyl Acetate 0.0201 0.0607 0.0326 0.0372 0.0507 0.0453 0.0450 0.0950 0.0599 0.0329 0.2832 0.2701 0.3029 0.2943 0.3078 0.2915 0.0159 0.0215 0.0425 0.0564 0.0300 L-L-Homoglutathione 0.0692 0.1073 0.0946 0.0811 0.1119 0.0956 0.1434 0.1202 0.0895 0.0902 0.7301 0.5968 0.6685 0.6792 0.6711 0.6877 0.0598 0.0792 0.0879 0.1127 0.0547 "LPA(0:0/18:2(9Z_12Z))" 0.0122 0.0319 0.0210 0.0256 0.0217 0.0251 0.0301 0.0547 0.0323 0.0225 0.2216 0.2185 0.1919 0.1883 0.2257 0.2188 0.0126 0.0214 0.0223 0.0375 0.0185 Lucidenic acid A 0.0151 0.0312 0.0267 0.0282 0.0180 0.0265 0.0374 0.0396 0.0305 0.0385 0.2163 0.1613 0.1940 0.1849 0.1916 0.1577 0.0145 0.0156 0.0276 0.0332 0.0230 "LysoPA(18:3(6Z_9Z_12Z)/0:0)" 0.1114 0.2983 0.1867 0.2515 0.2502 0.2337 0.2567 0.2406 0.3042 0.1920 1.5914 1.6310 1.5503 1.5915 1.6720 1.6227 0.1064 0.1486 0.2198 0.2994 0.1992 "LysoPA(20:3(8Z_11Z_14Z)/0:0)" 0.1640 0.3377 0.3200 0.3683 0.3718 0.3650 0.3071 0.4468 0.4371 0.2385 2.3328 2.4009 2.3320 2.3835 2.4842 2.4195 0.1568 0.1530 0.2565 0.3076 0.2139 LysoPA(24:1(15Z)/0:0) 0.5724 0.9853 0.8835 1.2695 1.1388 0.9199 1.0743 1.2648 1.2685 0.7044 6.0416 6.4564 6.5068 5.8614 6.5680 6.6232 0.2575 0.3868 0.7571 0.8178 0.5800 "LysoPE(0:0/24:6(6Z_9Z_12Z_15Z_18Z_21Z))" 0.0826 0.1385 0.1632 0.1400 0.1423 0.1283 0.1973 0.1665 0.1522 0.1022 0.8263 0.9494 0.8739 0.8397 0.9109 0.9069 0.0498 0.0619 0.1232 0.1219 0.0791 Lys Phe Lys 0.0225 0.0480 0.0406 0.0407 0.0409 0.0421 0.0418 0.0387 0.0530 0.0309 0.2733 0.2546 0.2632 0.2708 0.2799 0.2719 0.0186 0.0196 0.0344 0.0397 0.0282 Maleylacetoacetic acid 0.0913 0.1490 0.1111 0.1442 0.1962 0.1523 0.2235 0.2173 0.1744 0.1288 1.0918 1.0867 1.0536 1.0579 1.0867 1.0589 0.0592 0.0939 0.1693 0.2350 0.0952 Marmesin;(+)-Marmesin 0.0124 0.0232 0.0209 0.0211 0.0221 0.0210 0.0292 0.0319 0.0261 0.0160 0.1527 0.1487 0.1355 0.1484 0.1427 0.1517 0.0087 0.0131 0.0218 0.0292 0.0167 Met Trp Gly 0.0465 0.0462 0.0573 0.0738 0.0667 0.0723 0.0833 0.0960 0.0788 0.0534 0.5248 0.3488 0.4689 0.4277 0.2634 0.4449 0.0308 0.0476 0.0367 0.0481 0.0477 "MGDG(18:3(9Z_12Z_15Z)/18:3(9Z_12Z_15Z))" 0.2486 0.4002 0.3512 0.3912 0.3782 0.4760 0.3979 0.5078 0.4802 0.3254 3.1541 2.9964 2.9715 2.6156 2.8852 2.8337 0.2110 0.2806 0.4190 0.4039 0.2635 MIPC(d18:0/20:0(2OH)) 0.0856 0.2363 0.1723 0.2722 0.2496 0.1843 0.2837 0.2772 0.3415 0.1391 1.3291 1.4080 1.3038 1.3403 1.4037 1.3720 0.0711 0.1061 0.1316 0.2293 0.1540 MIPC(d18:0/26:0) 0.0154 0.0236 0.0219 0.0267 0.0227 0.0258 0.0307 0.0310 0.0289 0.0209 0.1705 0.1797 0.1906 0.1600 0.1705 0.1739 0.0116 0.0165 0.0265 0.0284 0.0172 Myristic acid(d3) 0.0038 0.0075 0.0057 0.0069 0.0061 0.0066 0.0071 0.0091 0.0079 0.0065 0.0378 0.0428 0.0443 0.0445 0.0515 0.0518 0.0030 0.0046 0.0072 0.0077 0.0048 N2-Acetyl-L-aminoadipate 0.0238 0.0391 0.0308 0.0361 0.0400 0.0345 0.0499 0.0533 0.0407 0.0308 0.2907 0.2605 0.2553 0.2611 0.2327 0.2334 0.0138 0.0254 0.0406 0.0455 0.0208 "N-Acetylgalactosamine 4_6-disulfate" 0.0104 0.0165 0.0124 0.0148 0.0181 0.0165 0.0258 0.0193 0.0169 0.0143 0.1150 0.1298 0.1216 0.1117 0.1147 0.1112 0.0079 0.0115 0.0160 0.0194 0.0103 N-Acetyl-L-glutamate;N-Acetyl-L-glutamic acid 0.0072 0.0137 0.0085 0.0108 0.0117 0.0114 0.0277 0.0191 0.0161 0.0082 0.0778 0.0715 0.0747 0.0688 0.0813 0.0963 0.0056 0.0057 0.0120 0.0125 0.0087 N-acetylsphingosine 1-phosphate 0.0193 0.0448 0.0342 0.0374 0.0380 0.0371 0.0391 0.0697 0.0482 0.0237 0.2242 0.2463 0.2786 0.2919 0.2344 0.2713 0.0161 0.0188 0.0335 0.0419 0.0243 N-(a-Linolenoyl) Tyrosine 0.0167 0.0245 0.0225 0.0270 0.0226 0.0275 0.0314 0.0418 0.0327 0.0223 0.2033 0.2085 0.1773 0.1663 0.1965 0.1917 0.0132 0.0162 0.0271 0.0281 0.0182 N-arachidonoyl glutamine 0.2568 0.6384 0.3933 0.5019 0.5562 0.5079 0.5304 0.5347 0.6040 0.4241 3.6127 3.5132 3.5840 3.4656 3.6439 3.5727 0.2297 0.3313 0.4703 0.6732 0.3931 N-arachidonoyl glycine 0.0124 0.0209 0.0174 0.0254 0.0196 0.0319 0.0242 0.0228 0.0244 0.0192 0.1604 0.1481 0.1547 0.1390 0.1479 0.1526 0.0119 0.0129 0.0237 0.0210 0.0103 N-Benzooxazol-2-yl-guanidine 0.0413 0.0715 0.0579 0.0584 0.0740 0.0680 0.0929 0.0994 0.0958 0.0514 0.4563 0.4076 0.4181 0.4133 0.5573 0.4859 0.0332 0.0391 0.0667 0.0725 0.0455 N-butyl arachidonoyl amine 0.0211 0.0329 0.0303 0.0366 0.0328 0.0377 0.0503 0.0530 0.0434 0.0286 0.2381 0.2529 0.2450 0.2348 0.2405 0.2384 0.0177 0.0217 0.0321 0.0372 0.0270 N-docosahexaenoyl GABA 0.4890 1.2719 0.7762 1.0293 1.1377 0.9821 1.0269 1.1409 1.2708 0.8063 7.0468 6.7591 6.9868 6.8688 7.2044 7.0819 0.4195 0.6258 0.8500 1.2889 0.8015 Neu5Aca2-3GalÃ1-3GlcNAcÃ-Sp 0.0136 0.0240 0.0178 0.0229 0.0184 0.0274 0.0269 0.0291 0.0214 0.0183 0.1582 0.1679 0.1472 0.1406 0.1446 0.1477 0.0135 0.0130 0.0234 0.0242 0.0137 NeuAcalpha2-3Galbeta-Cer(d18:1/16:0) 1.4991 3.2411 2.5998 3.9438 3.5949 3.3396 4.3695 4.4076 4.9131 2.6386 21.1509 23.2011 20.6278 20.9603 21.4901 21.2326 1.2852 1.7735 2.2338 3.3063 2.0031 NeuAcalpha2-3Galbeta-Cer(d18:1/20:0) 1.1726 1.8618 1.7528 2.9022 3.1101 2.1621 2.7067 1.4634 3.4880 1.5603 13.1936 13.5635 12.7811 12.6603 13.1302 12.8952 0.3513 0.6589 1.3146 1.5098 1.3501 NeuAcalpha2-3Galbeta-Cer(d18:1/26:1(17Z)) 0.0229 0.0594 0.0438 0.0538 0.0378 0.0522 0.0517 0.0566 0.0602 0.0360 0.3328 0.3592 0.3789 0.3354 0.3894 0.3638 0.0277 0.0317 0.0420 0.0389 0.0338 Neuromedin N (1-4) 0.2391 0.4800 0.4169 0.4989 0.5031 0.5372 0.4157 0.2755 0.5744 0.3624 2.8819 2.9430 2.7166 2.6351 2.8058 2.7443 0.2392 0.2211 0.3579 0.3889 0.2832 N-lactoyl-Leucine 0.0101 0.0247 0.0179 0.0202 0.0197 0.0196 0.0263 0.0281 0.0274 0.0126 0.1337 0.1353 0.1297 0.1166 0.1276 0.1403 0.0082 0.0097 0.0153 0.0237 0.0105 Norlithocholic acid 1.2610 3.4254 1.7147 1.8459 2.9993 2.5381 2.4800 2.7119 3.3153 1.9233 16.3031 14.8015 16.2719 16.2334 16.9012 16.8110 0.8703 1.2069 2.2815 3.2198 1.6074 N-Ornithyl-L-taurine 0.2265 0.4486 0.3390 0.3208 0.3934 0.3653 0.4438 0.4443 0.4745 0.2786 2.7943 2.4282 2.6702 2.6329 2.7415 2.7543 0.1605 0.2356 0.3228 0.4403 0.2399 N-stearoyl valine 0.0842 0.1397 0.1141 0.1390 0.1220 0.1450 0.1630 0.1919 0.1664 0.1131 1.0412 0.9345 0.9491 0.9043 0.9313 0.9275 0.0718 0.0811 0.1429 0.1545 0.1028 Nutriacholic acid 5.0283 8.3682 7.1143 8.9251 7.7373 8.9022 9.9099 13.1207 10.2906 7.1042 58.5414 58.3795 59.6609 57.1090 61.0681 61.3726 4.2196 5.2479 8.8559 9.7438 6.3712 O-(17-carboxyheptadecanoyl)carnitine 0.0303 0.0468 0.0450 0.0554 0.0408 0.0591 0.0779 0.0892 0.0701 0.0430 0.5749 0.5656 0.5553 0.3393 0.5558 0.5399 0.0260 0.0323 0.0529 0.0603 0.0411 O-Arachidonoyl Glycidol 1.8327 4.4050 3.1581 3.8485 3.6062 3.3767 4.7572 5.2378 4.8567 2.2705 24.7514 23.4963 24.1307 24.0460 24.7181 24.5854 1.3196 1.9034 3.1669 4.4721 2.0568 Oleic acid (d5) 0.0516 0.1151 0.0994 0.1145 0.1239 0.1141 0.0991 0.0938 0.1428 0.0758 0.6334 0.6191 0.6157 0.6357 0.6671 0.6635 0.0524 0.0505 0.0674 0.1005 0.0640 omega-Hydroxyphylloquinone 0.0071 0.0117 0.0093 0.0126 0.0100 0.0120 0.0147 0.0162 0.0133 0.0093 0.0915 0.0805 0.0779 0.0756 0.0792 0.0824 0.0049 0.0075 0.0119 0.0137 0.0083 Orotic acid 0.0236 0.0328 0.0331 0.0335 0.0330 0.0379 0.0501 0.0678 0.0449 0.0362 0.2342 0.1804 0.2643 0.2734 0.2659 0.2975 0.0137 0.0235 0.0398 0.0455 0.0277 PA(12:0/15:1(9Z)) 0.0197 0.0316 0.0237 0.0254 0.0273 0.0255 0.0355 0.0321 0.0358 0.0202 0.2069 0.2255 0.2114 0.1990 0.2179 0.2120 0.0153 0.0186 0.0270 0.0311 0.0198 PA(20:1(11Z)/0:0) 0.6334 1.1050 0.8999 1.1972 1.2006 1.0747 1.2529 1.3689 1.3784 0.8002 7.6002 7.8748 7.0802 7.0023 7.3489 7.1613 0.3756 0.5288 1.0302 1.1079 0.7317 PA(22:1(11Z)/0:0) 0.4478 0.9221 0.7765 0.9826 0.9877 1.2010 1.3354 1.6797 1.2153 1.0704 6.6539 7.5904 5.7509 6.4933 7.0399 6.5790 0.4370 0.5683 0.8132 0.9688 0.5376 "PA(22:1(13Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.5033 0.7625 0.6574 0.7878 0.6721 0.7885 0.9806 1.0810 0.8901 0.6420 5.4966 5.1365 5.2831 4.9137 4.8399 5.4560 0.3303 0.4311 0.8607 0.8218 0.4970 "PA(22:4(7Z_10Z_13Z_16Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.0294 0.0584 0.0574 0.0651 0.0734 0.0497 0.0802 0.3625 0.0825 0.0358 0.9806 0.6642 1.0594 0.9413 1.1238 1.1523 0.0121 0.0206 0.0436 0.0467 0.0338 "PA(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/19:0)" 1.0616 1.3783 1.4887 1.7608 1.6052 2.0643 1.7376 2.2292 2.0178 1.5836 14.0965 14.2421 14.7320 13.8132 14.5410 14.2156 1.0131 1.2463 2.0513 2.4629 1.5230 PA(a-25:0/a-25:0) 0.0065 0.0099 0.0090 0.0115 0.0096 0.0115 0.0156 0.0165 0.0145 0.0088 0.0776 0.0728 0.0761 0.0699 0.0798 0.0755 0.0054 0.0072 0.0108 0.0126 0.0090 Palmitamide 0.0108 0.0175 0.0143 0.0176 0.0186 0.0192 0.0191 0.0202 0.0208 0.0139 0.1147 0.1221 0.1365 0.1162 0.1313 0.1343 0.0095 0.0108 0.0178 0.0200 0.0124 Palmitoleamide 0.0082 0.0120 0.0089 0.0182 0.0122 0.0143 0.0167 0.0156 0.0150 0.0100 0.0823 0.0624 0.0838 0.0937 0.0928 0.0755 0.0049 0.0058 0.0133 0.0179 0.0095 PA(O-20:0/13:0) 0.4398 0.7330 0.4881 0.5577 0.7420 0.7567 0.5527 0.7348 0.6940 0.6072 4.8329 4.7086 4.7459 4.4235 4.6515 4.5464 0.3889 0.4265 0.7300 0.7705 0.3691 PA(P-16:0/17:1(9Z)) 0.1193 0.1664 0.1464 0.1910 0.1648 0.1786 0.2408 0.2313 0.2226 0.1545 1.2944 1.2694 1.3331 1.1934 1.2929 1.2872 0.0784 0.1063 0.2035 0.2277 0.1347 PA(P-20:0/19:1(9Z)) 0.0180 0.0335 0.0270 0.0330 0.0314 0.0330 0.0351 0.0407 0.0387 0.0259 0.2030 0.2168 0.2335 0.2063 0.2383 0.2112 0.0149 0.0213 0.0330 0.0364 0.0245 PC(12:0/18:0)[U] 0.0149 0.0306 0.0210 0.0240 0.0247 0.0238 0.0544 0.0449 0.0339 0.0200 0.2109 0.1896 0.1750 0.1826 0.2189 0.1914 0.0069 0.0152 0.0251 0.0293 0.0184 PC(13:0/0:0)[U] 0.9926 2.4909 1.5344 1.9934 2.1893 2.0186 2.0343 2.0082 2.4123 1.6509 14.0146 13.4279 13.7876 13.4402 14.0243 13.8027 0.8837 1.2738 1.7631 2.5517 1.5763 PC(15:0/0:0)[S] 1.6567 3.4775 3.0735 3.5349 3.8676 3.8917 2.9020 2.3909 4.3471 2.6708 21.3385 21.5681 20.6512 19.8846 20.9204 20.6518 1.7922 1.4932 2.1668 2.8250 1.8970 "PC(18:3(6Z_9Z_12Z)/0:0)[U]" 4.7963 9.2827 7.9328 9.4757 9.1861 10.6758 11.9958 13.5610 11.4367 8.9244 65.2290 71.4233 59.7794 62.6972 65.9793 63.9293 4.3440 5.7219 8.6290 9.6263 5.9883 "PC(20:3(5Z_8Z_11Z)/16:0)" 23.3550 36.0075 27.9577 35.4396 35.7699 41.7662 30.8326 40.5138 38.8300 27.7135 257.4647 257.4898 245.3895 237.2615 245.9669 240.9873 25.1380 23.6836 33.2500 36.2626 23.8897 "PC(20:3(8Z_11Z_14Z)/0:0)" 5.4158 9.3875 7.8502 10.5272 10.1726 8.7248 10.2442 12.2980 11.4480 6.6718 60.8811 64.2145 61.4316 58.2822 62.7636 61.9155 2.8842 4.2682 8.2643 8.9588 5.9530 "PC(20:4(5Z_8Z_11Z_14Z)/0:0)" 1.9996 4.3216 3.0858 4.1274 3.7275 3.2809 4.1481 5.4491 4.8157 2.4377 26.1301 26.4571 22.5666 23.0417 23.4667 23.2445 1.2970 1.9935 3.2286 4.1269 1.9220 "PC(20:5(5Z_8Z_11Z_14Z_17Z)/20:4(5Z_8Z_11Z_14Z))" 17.2220 25.9477 23.0811 27.9570 23.7094 27.4465 34.7666 39.2941 32.6391 21.9146 196.9951 192.6899 189.4592 176.4499 185.4247 186.1806 12.2226 14.8113 29.7734 29.3154 18.6127 PC(2:0/O-18:0)[U] 0.0547 0.1142 0.0778 0.0783 0.0667 0.0999 0.1230 0.0897 0.1329 0.1181 0.6847 0.7122 0.6563 0.6422 0.6598 0.6555 0.0595 0.0478 0.0954 0.1201 0.0948 "PC(22:5(4Z_7Z_10Z_13Z_16Z)/20:4(8Z_11Z_14Z_17Z))" 3.4136 4.1400 3.8191 4.4219 4.8418 4.9758 5.6205 6.7942 5.9067 3.6337 37.2585 37.0908 34.5339 29.7649 31.8768 29.0056 1.6499 2.3963 5.5193 4.9839 2.9668 "PC(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/0:0)" 1.4287 3.6130 2.2706 2.2928 2.9428 2.4276 2.7970 3.1221 3.6772 1.8643 17.5334 18.1378 16.7976 17.0501 17.6465 17.3835 0.8338 1.0721 2.1653 2.9440 1.6790 "PC(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/22:5(7Z_10Z_13Z_16Z_19Z))" 0.2617 0.3112 0.2938 0.4842 0.3396 0.4432 0.6609 0.6767 0.5532 0.2716 2.5389 2.5466 2.5556 2.3220 2.4337 2.3741 0.0824 0.2190 0.2933 0.4121 0.3347 "PC(O-16:2(9E_10E)/0:0)[U]" 0.7533 1.1674 1.0882 1.3679 1.0474 1.4005 1.8133 2.0802 1.5900 1.0133 9.1853 9.0803 8.8134 8.5125 8.9355 8.8693 0.5812 0.8330 1.1599 1.3907 0.9907 "PC(O-18:2(9Z_12Z)/0:0)[U]" 0.5724 1.0084 0.8033 1.1469 1.2794 0.9625 1.1568 1.2073 1.3997 0.7187 6.8364 6.6747 6.4977 6.2909 6.7592 6.6714 0.3005 0.4400 0.7955 0.9667 0.6500 PC(O-20:0/O-20:0) 0.0102 0.0203 0.0170 0.0236 0.0194 0.0207 0.0294 0.0298 0.0270 0.0166 0.1414 0.1515 0.1517 0.1546 0.1320 0.1475 0.0108 0.0129 0.0191 0.0245 0.0166 PE(16:0/18:1(9Z))-15-isoLG lactam 0.0645 0.1143 0.1025 0.2223 0.2561 0.1241 0.1620 0.1091 0.2628 0.0751 0.7867 0.8404 0.7409 0.7308 0.7792 0.7196 0.0158 0.0283 0.0679 0.0797 0.0861 "PE(16:1(9Z)/20:5(5Z_8Z_11Z_14Z_17Z))" 0.0634 0.1354 0.0706 0.0729 0.1270 0.0804 0.0580 0.0720 0.0674 0.0997 0.6351 0.8179 0.5684 0.7796 0.6021 0.5975 0.0883 0.2614 0.1279 0.1961 0.1035 "PE(18:2(9Z_12Z)/14:1(9Z))" 0.0294 0.0455 0.0382 0.0524 0.0498 0.0544 0.0683 0.0799 0.0628 0.0454 0.3512 0.3717 0.3671 0.3468 0.3242 0.3498 0.0225 0.0291 0.0346 0.0534 0.0360 "PE(20:3(5Z_8Z_11Z)/14:0)" 0.1270 0.3585 0.1968 0.2182 0.2329 0.1801 0.1715 0.1917 0.2016 0.1753 1.8025 1.8943 1.9619 1.8788 2.0279 2.0744 0.2764 0.3305 0.3782 0.4921 0.2550 "PE(20:3(8Z_11Z_14Z)/0:0)" 0.8348 1.7138 1.4825 1.8072 1.8713 1.9179 1.4579 0.9869 2.1277 1.2923 10.4262 10.7980 9.9238 9.7649 10.2386 10.1246 0.8762 0.7591 1.1791 1.3843 1.0081 "PE(20:4(8Z_11Z_14Z_17Z)/20:3(8Z_11Z_14Z))" 2.8110 4.7101 3.9248 4.2454 4.4449 5.1027 4.1942 5.8402 4.9099 4.1478 37.1944 35.6360 35.2635 32.8425 34.5430 34.0623 3.3245 3.0806 4.8727 5.4242 2.6792 "PE(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/0:0)" 1.4649 3.8934 2.0059 2.2633 3.2371 3.0231 2.9071 3.0052 3.7634 2.2720 19.8778 18.5650 18.2997 18.9183 18.6717 18.5782 1.0259 1.4344 2.5856 3.9607 1.8550 "PE(24:0/20:4(5Z_8Z_11Z_14Z))" 0.0067 0.0111 0.0084 0.0093 0.0100 0.0092 0.0122 0.0112 0.0103 0.0067 0.0664 0.0720 0.0713 0.0706 0.0752 0.0624 0.0043 0.0057 0.0093 0.0113 0.0064 PE(24:0/24:0) 0.0110 0.0219 0.0170 0.0193 0.0183 0.0192 0.0240 0.0294 0.0247 0.0162 0.1323 0.1331 0.1390 0.1268 0.1245 0.1145 0.0135 0.0128 0.0198 0.0224 0.0134 PE-Cer(d14:1(4E)/18:0) 0.1232 0.2236 0.1888 0.2180 0.2034 0.2154 0.2152 0.4571 0.2350 0.1507 1.5716 1.5940 1.5919 1.4449 1.5217 1.4985 0.1197 0.1191 0.1742 0.2085 0.1308 "PE(DiMe(9_5)/DiMe(9_5))" 0.4225 0.5873 0.5609 0.7443 0.5426 0.7123 0.9766 1.1384 0.8673 0.4930 4.9917 5.1016 4.7124 4.0982 4.7171 4.5298 0.3304 0.4606 0.5888 0.7494 0.5424 PE-NMe2(24:1(15Z)/24:1(15Z)) 0.0126 0.0210 0.0156 0.0199 0.0200 0.0223 0.0208 0.0254 0.0247 0.0172 0.1843 0.1765 0.1673 0.1695 0.1686 0.1547 0.0158 0.0115 0.0213 0.0196 0.0138 Pentadecanedioic acid 0.0226 0.0455 0.0408 0.0371 0.0384 0.0506 0.0466 0.0412 0.0542 0.0367 0.2987 0.2504 0.2765 0.2751 0.2712 0.2912 0.0201 0.0262 0.0406 0.0493 0.0231 PG(15:0/0:0) 0.0277 0.0385 0.0389 0.0480 0.0464 0.0453 0.0651 0.0670 0.0562 0.0337 0.4030 0.3020 0.3167 0.2834 0.3205 0.2982 0.0174 0.0271 0.0464 0.0604 0.0353 PG(18:0/16:0) 0.2913 0.5267 0.4349 0.4937 0.4996 0.5182 0.5645 0.6058 0.5934 0.3734 3.7011 3.5681 3.6788 3.4356 3.5136 3.5206 0.2654 0.3664 0.4705 0.5527 0.4049 "PG(18:3(6Z_9Z_12Z)/0:0)" 0.2987 0.5865 0.4413 0.6036 0.5431 0.5058 0.5914 0.7347 0.6770 0.7819 3.8815 3.8453 3.8953 3.6757 3.8663 3.8801 0.2430 0.3203 0.4835 0.5933 0.3372 "PG(18:3(6Z_9Z_12Z)/12:0)" 0.1197 0.2004 0.1491 0.2111 0.1547 0.2178 0.2664 0.2132 0.2445 0.1658 1.2463 1.2883 1.2961 1.3559 1.2781 1.2994 0.0794 0.1228 0.2053 0.2221 0.1449 "PG(18:3(6Z_9Z_12Z)/18:0)" 0.0124 0.0196 0.0150 0.0200 0.0155 0.0177 0.0233 0.0264 0.0218 0.0142 0.1210 0.1255 0.1220 0.1314 0.1261 0.1296 0.0094 0.0115 0.0202 0.0216 0.0128 "PG(20:3(8Z_11Z_14Z)/0:0)" 0.0694 0.1272 0.1252 0.1219 0.1230 0.1527 0.1570 0.2029 0.1645 0.1288 0.8497 1.0385 0.8220 0.8491 0.9759 0.8249 0.0584 0.0789 0.1388 0.1664 0.0836 "PG(20:5(5Z_8Z_11Z_14Z_17Z)/13:0)" 0.0376 0.0602 0.0487 0.0513 0.0487 0.0536 0.0618 0.0670 0.0662 0.0448 0.3959 0.3782 0.3410 0.3646 0.3168 0.3941 0.0201 0.0313 0.0587 0.0606 0.0386 "PG(22:1(11Z)/22:4(7Z_10Z_13Z_16Z))" 0.1871 0.2150 0.1996 0.2955 0.2586 0.3367 0.3223 0.3784 0.3453 0.2059 2.2463 2.2237 2.0927 1.9244 2.0560 1.8998 0.1649 0.1441 0.1892 0.2520 0.2030 "PG(22:5(7Z_10Z_13Z_16Z_19Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.2463 0.3990 0.4606 0.6507 0.3530 0.5029 0.8050 0.8646 0.4901 0.3483 3.2415 3.1438 2.9777 2.8775 2.9437 2.9087 0.1458 0.2145 0.5483 0.5578 0.2243 "PG(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/0:0)" 0.0364 0.0652 0.0470 0.0642 0.0490 0.0759 0.0777 0.1096 0.0696 0.0390 0.4623 0.5058 0.4313 0.4270 0.4870 0.4534 0.0263 0.0341 0.0593 0.0729 0.0439 "PG(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/20:4(8Z_11Z_14Z_17Z))" 0.0368 0.0638 0.0483 0.0760 0.0620 0.0609 0.0791 0.0819 0.0789 0.0419 0.4567 0.4865 0.4085 0.4272 0.4269 0.4099 0.0150 0.0255 0.0553 0.0593 0.0410 "PGP(20:4(5Z_8Z_11Z_14Z)/22:5(4Z_7Z_10Z_13Z_16Z))" 0.0093 0.0199 0.0118 0.0210 0.0173 0.0162 0.0157 0.0200 0.0202 0.0127 0.1176 0.1179 0.1233 0.1103 0.1150 0.1009 0.0067 0.0104 0.0141 0.0207 0.0140 "PGP(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/20:2(11Z_14Z))" 0.0869 0.1179 0.1251 0.1518 0.1158 0.1556 0.1938 0.2021 0.1600 0.0985 0.9327 0.9280 0.9403 0.8285 0.7728 0.8453 0.0709 0.0805 0.1537 0.1502 0.0955 "PGP(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.0059 0.0131 0.0095 0.0126 0.0105 0.0102 0.0141 0.0154 0.0137 0.0075 0.0744 0.0803 0.0679 0.0702 0.0772 0.0695 0.0037 0.0055 0.0104 0.0115 0.0075 PGP(i-12:0/i-15:0) 0.0125 0.0224 0.0185 0.0208 0.0193 0.0238 0.0249 0.0313 0.0257 0.0173 0.1645 0.1602 0.1568 0.1513 0.1562 0.1637 0.0112 0.0117 0.0227 0.0241 0.0148 Phe4Cl-Ala-OH 0.0177 0.0360 0.0263 0.0282 0.0340 0.0351 0.0441 0.0478 0.0357 0.0299 0.2031 0.1865 0.2311 0.2324 0.2296 0.2295 0.0148 0.0184 0.0341 0.0427 0.0210 Phe His Arg 0.7890 1.5409 1.1984 1.5656 1.4904 1.5123 1.7166 1.9434 1.8879 1.1784 10.3557 10.4723 9.7612 9.7208 10.0118 9.9575 0.6350 0.8704 1.2896 1.5812 0.9796 Phenylacetylglycine 0.0097 0.0286 0.0150 0.0259 0.0252 0.0180 0.0221 0.0231 0.0313 0.0139 0.1615 0.1386 0.1360 0.1271 0.1348 0.1314 0.0062 0.0121 0.0145 0.0267 0.0168 Phenylephrine 3-O-glucuronide 0.0577 0.0894 0.0712 0.1027 0.0794 0.1216 0.1203 0.1372 0.1099 0.0743 0.6371 0.7793 0.6276 0.6016 0.6064 0.7332 0.0606 0.0556 0.0900 0.1003 0.0674 Phosphocreatinine 0.0323 0.0666 0.0482 0.0492 0.0716 0.0600 0.0713 0.0825 0.0632 0.0612 0.3589 0.3980 0.3987 0.4200 0.4232 0.4200 0.0267 0.0438 0.0690 0.0859 0.0407 Phytanol 0.0749 0.1159 0.1068 0.1339 0.1089 0.1338 0.1498 0.1862 0.1496 0.1020 0.8743 0.8953 0.8445 0.7904 0.8806 0.8695 0.0616 0.0772 0.1311 0.1423 0.0949 PI(13:0/0:0) 0.1339 0.3642 0.2237 0.3586 0.2874 0.2326 0.4190 0.4363 0.5047 0.2607 1.9494 1.8288 1.7210 1.6859 1.7457 1.6948 0.1253 0.1639 0.2256 0.3808 0.2510 PI(16:0/12:0) 0.0284 0.0606 0.0507 0.0649 0.0628 0.0652 0.0771 0.2129 0.0811 0.0528 0.4604 0.4427 0.4734 0.4744 0.4940 0.4846 0.0266 0.0316 0.0477 0.0651 0.0390 PI(16:0/19:1(9Z)) 0.0147 0.0290 0.0190 0.0237 0.0239 0.0197 0.0263 0.0348 0.0288 0.0165 0.1516 0.1507 0.1522 0.1533 0.1722 0.1830 0.0115 0.0132 0.0224 0.0262 0.0151 "PI(17:0/18:3(6Z_9Z_12Z))" 0.2169 0.3162 0.3090 0.3647 0.2653 0.3646 0.4995 0.5458 0.4437 0.2603 2.6752 2.5978 2.5358 2.4168 2.2292 2.2691 0.1599 0.2271 0.3464 0.3973 0.2615 PI(17:1(9Z)/0:0) 0.0451 0.1025 0.0695 0.0906 0.0854 0.0708 0.1127 0.1423 0.1221 0.0461 0.5807 0.5688 0.5388 0.5380 0.5619 0.5480 0.0230 0.0364 0.0576 0.0957 0.0564 "PI(18:4(6Z_9Z_12Z_15Z)/20:3(8Z_11Z_14Z))" 0.1911 0.2293 0.2571 0.2759 0.3172 0.3454 0.3076 0.4766 0.3537 0.2496 2.4085 2.2811 2.3336 1.9199 2.2499 2.2221 0.2892 0.2395 0.3491 0.4360 0.3045 "PI(19:0/20:5(5Z_8Z_11Z_14Z_17Z))" 0.0814 0.1237 0.1096 0.1513 0.1106 0.1370 0.1959 0.2184 0.1629 0.1078 0.9045 0.9627 0.8983 0.8478 0.7953 0.8471 0.0533 0.0746 0.1528 0.1512 0.1000 "PI(20:3(8Z_11Z_14Z)/0:0)" 0.2287 0.5505 0.3693 0.5208 0.4654 0.4050 0.7895 0.6992 0.7566 0.2219 3.2123 3.2161 3.0610 3.0757 3.1425 3.0795 0.1111 0.1668 0.2484 0.4868 0.3509 "PI(20:4(5Z_8Z_11Z_14Z)/0:0)" 1.1108 2.4282 1.5715 2.3134 1.9894 1.7404 3.2206 3.2810 2.6543 1.1638 14.2006 14.3817 13.6442 13.1376 13.3662 13.2649 0.5747 0.8981 1.7334 2.3169 1.0613 PI(22:0/22:0) 0.0060 0.0096 0.0089 0.0098 0.0085 0.0092 0.0124 0.0135 0.0115 0.0081 0.0667 0.0696 0.0730 0.0637 0.0696 0.0635 0.0047 0.0063 0.0098 0.0128 0.0069 "PI(22:1(11Z)/22:2(13Z_16Z))" 0.0353 0.1152 0.0772 0.1632 0.1265 0.0928 0.1659 0.1634 0.2343 0.0601 0.6784 0.6521 0.6400 0.6426 0.6409 0.6464 0.0227 0.0402 0.0526 0.1107 0.0732 "PI(22:4(7Z_10Z_13Z_16Z)/18:3(6Z_9Z_12Z))" 0.8868 1.1122 1.2184 1.5450 1.2899 1.6367 1.9092 2.5356 1.6461 1.4247 11.8115 11.5267 11.5693 10.9723 11.6728 11.3308 1.0644 0.8125 1.4339 1.3170 0.9191 "PI(22:4(7Z_10Z_13Z_16Z)/20:5(5Z_8Z_11Z_14Z_17Z))" 0.1211 0.1414 0.1348 0.1884 0.1213 0.2233 0.2729 0.2882 0.2035 0.1182 1.8319 1.7265 1.2017 1.0362 1.1435 1.0689 0.0763 0.0865 0.2002 0.1608 0.1260 "PI(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/0:0)" 0.0700 0.1473 0.1114 0.1376 0.1144 0.1297 0.2168 0.1606 0.1840 0.0758 0.9158 0.9159 0.8548 0.8752 0.8596 0.8521 0.0441 0.0600 0.0989 0.1385 0.0932 "PI(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/18:3(6Z_9Z_12Z))" 0.0153 0.0283 0.0204 0.0255 0.0266 0.0251 0.0309 0.0416 0.0292 0.0201 0.1950 0.1972 0.1670 0.1722 0.1687 0.1666 0.0112 0.0153 0.0230 0.0280 0.0180 "PI(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/20:4(5Z_8Z_11Z_14Z))" 0.3320 0.3531 0.3676 0.5460 0.3552 0.4891 0.8738 1.0282 0.5374 0.3659 5.1462 4.3958 3.5059 3.0921 3.2935 3.1717 0.3508 0.2907 0.4188 0.4715 0.3219 "PIM1(18:1(9Z)/16:2(9Z_12Z))" 0.0339 0.0786 0.0573 0.0327 0.0484 0.0229 0.0765 0.4900 0.0655 0.0133 2.1681 2.0671 1.8807 1.6914 1.6501 1.6839 0.0120 0.0218 0.0360 0.0869 0.0186 PIM1(19:0/18:1(9Z)) 0.0317 0.0510 0.0505 0.0464 0.0472 0.0621 0.0732 0.0752 0.0673 0.0438 0.4259 0.3714 0.4074 0.3336 0.4832 0.3426 0.0297 0.0275 0.0602 0.0556 0.0390 PIM2(16:0/16:1(9Z)) 0.1509 0.3699 0.2498 0.2714 0.3130 0.2525 0.2890 0.3447 0.3784 0.1792 1.9045 1.9218 1.7009 1.7339 1.8595 1.7260 0.0883 0.1146 0.2099 0.2867 0.1560 PIM2(16:0/18:1(9Z)) 0.0176 0.0295 0.0236 0.0345 0.0307 0.0312 0.0361 0.0543 0.0412 0.0220 0.2085 0.2294 0.1878 0.2080 0.1952 0.1693 0.0071 0.0120 0.0245 0.0319 0.0188 "PI(O-16:0/18:4(6Z_9Z_12Z_15Z))" 0.0187 0.0299 0.0270 0.0388 0.0362 0.0369 0.0395 0.0476 0.0484 0.0263 0.2148 0.2176 0.2160 0.2136 0.2481 0.2414 0.0109 0.0147 0.0259 0.0280 0.0206 "PI(O-20:0/17:2(9Z_12Z))" 0.1299 0.1342 0.1486 0.1602 0.1338 0.2002 0.2091 0.2428 0.2042 0.1422 1.5807 1.5875 1.5221 1.3898 1.2166 1.3409 0.1285 0.1242 0.2609 0.2221 0.1538 PI(O-20:0/19:1(9Z)) 0.0073 0.0114 0.0096 0.0110 0.0105 0.0133 0.0127 0.0157 0.0129 0.0106 0.0934 0.0933 0.0832 0.0705 0.0849 0.0783 0.0077 0.0083 0.0137 0.0123 0.0081 "PI(P-16:0/20:5(5Z_8Z_11Z_14Z_17Z))" 0.1464 0.2830 0.2352 0.2972 0.3049 0.2796 0.3836 0.4246 0.3386 0.2185 1.9748 2.0092 1.9901 1.7458 1.8298 1.7690 0.1148 0.1607 0.3004 0.4235 0.1843 "PI(P-18:0/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.1403 0.2083 0.1837 0.2567 0.2418 0.2248 0.2518 0.2802 0.2791 0.1450 1.7428 1.7523 1.5422 1.4877 1.5552 1.4793 0.0924 0.1458 0.1523 0.2025 0.1986 "PI(P-20:0/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.0378 0.0548 0.0465 0.0579 0.0402 0.0697 0.0996 0.0872 0.0623 0.0506 0.4268 0.5361 0.4437 0.3790 0.4328 0.3938 0.0329 0.0349 0.0710 0.0761 0.0522 PIP2(16:0/18:0) 0.0649 0.0742 0.0765 0.1290 0.1019 0.1412 0.1866 0.2341 0.1439 0.0882 1.1473 1.0846 0.8949 0.7244 0.6582 0.7548 0.0574 0.0662 0.1291 0.1073 0.0805 PIP2(18:1(11Z)/18:0) 0.0366 0.0586 0.0545 0.0557 0.0585 0.0635 0.0744 0.0755 0.0667 0.0509 0.4407 0.4226 0.3273 0.4338 0.4210 0.3732 0.0267 0.0296 0.0585 0.0633 0.0394 "PIP2(18:2(9Z_12Z)/18:0)" 0.0300 0.0446 0.0396 0.0528 0.0474 0.0545 0.0684 0.0677 0.0575 0.0447 0.3420 0.3863 0.3462 0.3247 0.3229 0.3209 0.0247 0.0201 0.0546 0.0397 0.0326 Polyporusterone A 0.1971 0.3124 0.2930 0.3557 0.2748 0.3634 0.4891 0.5537 0.4169 0.2749 2.4799 2.4321 2.2970 2.2275 2.2680 2.2923 0.1532 0.2156 0.3094 0.3582 0.2558 Pro Cys 0.0061 0.0116 0.0091 0.0099 0.0098 0.0109 0.0127 0.0138 0.0120 0.0075 0.0901 0.0786 0.0753 0.0697 0.0686 0.0719 0.0046 0.0066 0.0102 0.0132 0.0073 Pro Trp Glu 0.0287 0.0771 0.0361 0.0404 0.0408 0.0612 0.0653 0.0619 0.0517 0.0404 0.3560 0.3211 0.3390 0.3052 0.3215 0.2955 0.0259 0.0311 0.0453 0.0533 0.0294 PS(15:0/14:0) 0.0092 0.0137 0.0097 0.0127 0.0110 0.0115 0.0229 0.0174 0.0202 0.0114 0.0852 0.0808 0.0932 0.0880 0.0817 0.0949 0.0051 0.0083 0.0126 0.0150 0.0104 PS(16:0/0:0) 0.0335 0.0794 0.0539 0.0343 0.0501 0.0298 0.0802 0.7456 0.0634 0.0186 2.0705 2.0535 1.8115 1.6212 1.6140 1.6202 0.0146 0.0112 0.0379 0.0870 0.0093 "PS(16:0/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.0382 0.0554 0.0437 0.0669 0.0695 0.0558 0.0645 0.1020 0.0808 0.0412 0.4211 0.4235 0.3851 0.3823 0.4049 0.4035 0.0164 0.0225 0.0395 0.0495 0.0363 PS(18:1(11Z)/15:0) 0.2163 0.4089 0.3772 0.4003 0.3508 0.4858 0.4800 0.5951 0.4754 0.3384 3.1634 3.0745 2.8748 2.8228 2.9728 2.8072 0.2343 0.2799 0.4636 0.4481 0.2674 "PS(22:2(13Z_16Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.4609 0.5881 0.6519 0.8212 0.6777 0.8629 1.0249 1.3180 0.8646 0.7336 6.0934 6.0304 5.9862 5.5245 6.0324 5.8684 0.5479 0.4171 0.7458 0.6898 0.4855 "PS(22:2(13Z_16Z)/24:0)" 0.0100 0.0154 0.0116 0.0145 0.0133 0.0166 0.0162 0.0209 0.0174 0.0117 0.1252 0.1178 0.1183 0.0992 0.1029 0.1033 0.0103 0.0103 0.0144 0.0182 0.0107 "PS(22:4(7Z_10Z_13Z_16Z)/21:0)" 0.1784 0.2705 0.1804 0.2150 0.2419 0.2620 0.2132 0.2417 0.2706 0.2065 2.0205 1.9740 1.9699 1.7188 1.7762 1.8390 0.1893 0.1418 0.2264 0.2394 0.1884 "PS(22:5(4Z_7Z_10Z_13Z_16Z)/22:2(13Z_16Z))" 0.0875 0.0689 0.1164 0.1490 0.1070 0.1833 0.2093 0.2683 0.1691 0.1225 1.2548 1.3287 1.1179 0.9927 0.9454 0.8824 0.0905 0.0775 0.1162 0.1350 0.0975 "PS(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.1618 0.2253 0.2896 0.2107 0.2328 0.3958 0.2972 0.2750 0.2945 0.3691 1.4387 1.7703 1.9423 2.1144 2.2708 2.2218 0.1690 0.2102 0.3822 0.2889 0.2036 "PS(DiMe(11_5)/DiMe(11_3))" 0.0111 0.0189 0.0179 0.0257 0.0283 0.0189 0.0401 0.0494 0.0294 0.0173 0.1136 0.1323 0.1590 0.1599 0.1770 0.1766 0.0092 0.0128 0.0202 0.0396 0.0156 "PS(MonoMe(13_5)/DiMe(13_5))" 0.0337 0.0911 0.0865 0.1067 0.1287 0.1098 0.0592 0.0421 0.1361 0.0613 0.4812 0.5132 0.4830 0.4589 0.4988 0.5007 0.0424 0.0255 0.0382 0.0579 0.0443 PS(O-18:0/16:0) 0.1664 0.2655 0.1940 0.2582 0.1978 0.2443 0.3212 0.3818 0.3614 0.1803 1.6495 1.6751 1.6776 1.7699 1.6030 1.6750 0.0715 0.1331 0.1946 0.2638 0.1934 PS(P-16:0/19:0) 1.5753 3.8333 3.1364 3.5740 3.1354 3.7040 3.1794 4.1439 4.0651 2.4116 25.1042 24.9775 24.9964 23.5530 23.4409 22.7630 2.4047 2.3439 2.5958 3.3259 2.9002 Pyro-L-glutaminyl-L-glutamine 0.1781 0.1529 0.1308 0.1422 0.2698 0.2311 0.3603 0.4412 0.2446 0.1176 1.3333 1.3318 1.4190 1.4642 1.4783 1.4784 0.0609 0.1159 0.1283 0.2073 0.0681 Retinol 0.0334 0.0792 0.0551 0.0676 0.0606 0.0593 0.0951 0.1001 0.0852 0.0394 0.4468 0.3958 0.4394 0.4137 0.4141 0.4370 0.0201 0.0331 0.0564 0.0810 0.0346 S-(2-carboxypropyl)-Cysteamine 0.2027 0.3313 0.2613 0.3218 0.3334 0.3112 0.3731 0.4692 0.3664 0.2361 2.2333 1.9541 2.1713 1.9818 1.9984 2.1065 0.1386 0.1917 0.2960 0.3698 0.2165 Ser Gln Phe 0.0320 0.0664 0.0404 0.0375 0.0363 0.0456 0.0568 0.0617 0.0591 0.0447 0.3164 0.2633 0.2902 0.2757 0.2930 0.2785 0.0174 0.0282 0.0410 0.0604 0.0297 Sericetin 0.0234 0.0388 0.0274 0.0371 0.0367 0.0399 0.0428 0.0383 0.0387 0.0286 0.2450 0.2296 0.1881 0.1873 0.1955 0.1893 0.0192 0.0243 0.0394 0.0334 0.0199 Sericoside 0.0776 0.1195 0.0902 0.1250 0.1003 0.1252 0.1786 0.1604 0.1553 0.0935 0.8163 0.8757 0.8461 0.8131 0.7923 0.7942 0.0490 0.0777 0.1090 0.1431 0.0872 SM(d17:1/26:1) 0.0842 0.1373 0.1185 0.1426 0.1322 0.1611 0.1604 0.1793 0.1860 0.1230 1.2350 1.2076 1.2046 1.1874 1.1595 1.1620 0.1256 0.0846 0.1099 0.1318 0.1045 SM(d18:0/26:0) 0.0331 0.0518 0.0422 0.0443 0.0499 0.0564 0.0484 0.0593 0.0580 0.0444 0.4707 0.4400 0.4066 0.4189 0.3896 0.3988 0.0495 0.0303 0.0429 0.0449 0.0341 SM(d18:1/19:0) 0.1011 0.1665 0.2501 0.1913 0.1462 0.1755 0.2485 0.2642 0.2062 0.1242 1.1196 1.1422 1.1530 1.1458 1.1465 1.1478 0.0631 0.0998 0.1661 0.2008 0.1347 SM(d18:1/25:0) 0.2986 0.5371 0.4039 0.5189 0.4246 0.4821 0.6362 0.6826 0.6471 0.3809 3.3236 3.3576 3.2936 3.4668 3.3729 3.4706 0.2033 0.3184 0.5105 0.5863 0.3655 SM(d18:1/26:0) 0.0541 0.0922 0.0750 0.0863 0.0730 0.0848 0.1127 0.1169 0.1063 0.0709 0.6171 0.5724 0.5807 0.6192 0.5695 0.5795 0.0485 0.0579 0.0895 0.1039 0.0597 SM(d18:1/26:1(17Z)) 0.0351 0.0634 0.0475 0.0582 0.0509 0.0574 0.0721 0.0792 0.0758 0.0461 0.3991 0.4123 0.4193 0.4276 0.4071 0.3969 0.0250 0.0353 0.0607 0.0657 0.0445 Suillin 0.0528 0.0746 0.0730 0.0953 0.0740 0.0933 0.1061 0.1317 0.0985 0.0657 0.6474 0.6123 0.6001 0.5216 0.5677 0.6452 0.0416 0.0487 0.0819 0.0945 0.0597 Teasterone 0.0695 0.1077 0.0915 0.1121 0.0932 0.1180 0.1492 0.1732 0.1366 0.0882 0.7455 0.8036 0.7986 0.7030 0.7597 0.7382 0.0590 0.0646 0.1075 0.1184 0.0880 Tetracosanoyl-CoA 0.0079 0.0061 0.0088 0.0116 0.0096 0.0104 0.0122 0.0140 0.0124 0.0079 0.0762 0.0588 0.0756 0.0774 0.0744 0.0869 0.0048 0.0091 0.0087 0.0135 0.0078 Tetrahydrocurcumin 0.0167 0.0288 0.0236 0.0332 0.0262 0.0390 0.0366 0.0414 0.0387 0.0252 0.2060 0.1980 0.1831 0.1814 0.2194 0.1864 0.0143 0.0173 0.0267 0.0297 0.0223 Tetrahydrodipicolinate 0.0105 0.0373 0.0114 0.0157 0.0134 0.0186 0.0178 0.0216 0.0175 0.0123 0.1069 0.1072 0.1006 0.0992 0.1101 0.0959 0.0101 0.0087 0.0161 0.0169 0.0132 "TG(14:0/20:5(5Z_8Z_11Z_14Z_17Z)/14:0)" 0.0300 0.0566 0.0407 0.0509 0.0477 0.0511 0.0595 0.0644 0.0591 0.0417 0.3429 0.3411 0.3620 0.3205 0.3573 0.3474 0.0347 0.0341 0.0450 0.0546 0.0400 TG(14:1(9Z)/14:1(9Z)/14:1(9Z)) 0.0966 0.1613 0.1098 0.1692 0.1405 0.1569 0.2112 0.2187 0.1926 0.1250 1.0524 1.1103 1.1189 1.0574 1.0808 1.0963 0.0284 0.0873 0.1043 0.1686 0.1212 "TG(15:0/18:0/20:4(5Z_8Z_11Z_14Z))" 0.0303 0.0506 0.0397 0.0515 0.0456 0.0509 0.0584 0.0659 0.0680 0.0365 0.3967 0.4083 0.3704 0.3757 0.3433 0.3904 0.0340 0.0314 0.0460 0.0495 0.0404 "TG(15:0/22:4(7Z_10Z_13Z_16Z)/15:0)" 0.1593 0.2452 0.2099 0.2430 0.2644 0.3207 0.2418 0.3452 0.3427 0.2663 2.9887 2.9846 2.8615 2.8883 2.7774 2.7232 0.3222 0.1252 0.1725 0.1718 0.1897 "TG(15:0/22:6(4Z_7Z_10Z_13Z_16Z_19Z)/18:3(9Z_12Z_15Z))" 0.0066 0.0110 0.0094 0.0128 0.0103 0.0108 0.0125 0.0139 0.0124 0.0091 0.0796 0.0834 0.0821 0.0636 0.0748 0.0738 0.0067 0.0071 0.0111 0.0123 0.0078 "TG(15:0/22:6(4Z_7Z_10Z_13Z_16Z_19Z)/20:5(5Z_8Z_11Z_14Z_17Z))" 0.0349 0.0666 0.0446 0.0602 0.0510 0.0617 0.0852 0.0829 0.0730 0.0478 0.4713 0.4527 0.4354 0.4116 0.4238 0.3842 0.0510 0.0397 0.0611 0.0674 0.0449 TG(16:0/20:3n6/16:0) 0.1776 0.3097 0.2342 0.2961 0.2588 0.2928 0.3549 0.3911 0.3851 0.2385 2.2294 2.2871 2.2070 2.2209 2.1652 2.1921 0.1597 0.1846 0.2914 0.3291 0.2067 "TG(17:2(9Z_12Z)/22:5(7Z_10Z_13Z_16Z_19Z)/22:5(7Z_10Z_13Z_16Z_19Z))[iso3]" 0.0211 0.0368 0.0281 0.0303 0.0348 0.0347 0.0365 0.0430 0.0397 0.0307 0.2889 0.2765 0.2616 0.2813 0.2756 0.2512 0.0323 0.0198 0.0335 0.0302 0.0198 "TG(18:0/18:3(6Z_9Z_12Z)/18:0)" 0.0965 0.1718 0.1216 0.1563 0.1385 0.1593 0.1899 0.1991 0.2007 0.1212 1.2138 1.1752 1.1099 1.1701 1.0714 1.1252 0.0728 0.1032 0.1580 0.1806 0.1115 "TG(18:3(6Z_9Z_12Z)/20:4(8Z_11Z_14Z_17Z)/o-18:0)" 0.0061 0.0104 0.0084 0.0117 0.0099 0.0103 0.0126 0.0154 0.0131 0.0081 0.0727 0.0723 0.0717 0.0712 0.0731 0.0701 0.0047 0.0067 0.0105 0.0129 0.0073 "TG(18:4(6Z_9Z_12Z_15Z)/22:1(13Z)/18:4(6Z_9Z_12Z_15Z))" 0.0059 0.0111 0.0094 0.0118 0.0097 0.0118 0.0127 0.0151 0.0137 0.0084 0.0787 0.0768 0.0745 0.0769 0.0812 0.0715 0.0049 0.0076 0.0110 0.0131 0.0083 "TG(20:0/22:5(7Z_10Z_13Z_16Z_19Z)/20:0)" 0.0073 0.0132 0.0096 0.0124 0.0117 0.0125 0.0155 0.0163 0.0161 0.0092 0.0970 0.0831 0.0858 0.0918 0.0859 0.0777 0.0066 0.0082 0.0130 0.0156 0.0086 TG(20:0/o-18:0/24:1(15Z)) 0.0053 0.0096 0.0077 0.0109 0.0077 0.0094 0.0113 0.0142 0.0130 0.0070 0.0660 0.0643 0.0639 0.0768 0.0650 0.0674 0.0041 0.0058 0.0091 0.0115 0.0075 "TG(20:4(5Z_8Z_11Z_14Z)/o-18:0/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.0057 0.0103 0.0091 0.0114 0.0094 0.0106 0.0127 0.0160 0.0124 0.0087 0.0747 0.0751 0.0739 0.0661 0.0733 0.0720 0.0049 0.0065 0.0112 0.0128 0.0085 "TG(20:5(5Z_8Z_11Z_14Z_17Z)/20:3(5Z_8Z_11Z)/20:5(5Z_8Z_11Z_14Z_17Z))" 0.0070 0.0120 0.0103 0.0118 0.0100 0.0132 0.0150 0.0169 0.0133 0.0103 0.0830 0.0858 0.0899 0.0707 0.0793 0.0771 0.0066 0.0079 0.0123 0.0147 0.0095 TG(21:0/22:1(13Z)/22:1(13Z))[iso3] 0.0048 0.0092 0.0065 0.0085 0.0068 0.0075 0.0103 0.0110 0.0094 0.0065 0.0519 0.0541 0.0546 0.0552 0.0501 0.0558 0.0033 0.0049 0.0081 0.0106 0.0059 "TG(21:0/22:3(10Z_13Z_16Z)/22:5(7Z_10Z_13Z_16Z_19Z))[iso6]" 0.0061 0.0140 0.0085 0.0108 0.0097 0.0108 0.0146 0.0153 0.0146 0.0080 0.0745 0.0816 0.0745 0.0828 0.0711 0.0739 0.0054 0.0071 0.0110 0.0127 0.0080 "TG(22:2(13Z_16Z)/18:0/22:2(13Z_16Z))" 0.0065 0.0140 0.0085 0.0113 0.0093 0.0100 0.0131 0.0156 0.0141 0.0083 0.0679 0.0779 0.0717 0.0710 0.0674 0.0769 0.0051 0.0069 0.0109 0.0120 0.0081 "TG(22:5(4Z_7Z_10Z_13Z_16Z)/22:4(7Z_10Z_13Z_16Z)/o-18:0)" 0.0066 0.0120 0.0082 0.0105 0.0120 0.0101 0.0129 0.0155 0.0153 0.0090 0.0990 0.0910 0.0866 0.0850 0.0847 0.0938 0.0077 0.0066 0.0103 0.0123 0.0084 "TG(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/22:4(7Z_10Z_13Z_16Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.0079 0.0148 0.0113 0.0121 0.0123 0.0133 0.0167 0.0167 0.0187 0.0098 0.0962 0.1031 0.0894 0.0953 0.0943 0.0952 0.0065 0.0084 0.0132 0.0147 0.0090 "TG(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/22:5(4Z_7Z_10Z_13Z_16Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 1.1753 2.0025 1.8185 4.2930 5.0716 2.1745 3.1101 1.9570 5.0010 1.3918 14.2250 15.2599 13.6590 13.3523 14.0261 13.9944 0.2547 0.4845 1.2495 1.4622 1.5637 Thr Asp Glu 0.0643 0.1197 0.0934 0.1171 0.1138 0.1194 0.1209 0.1552 0.1197 0.0907 0.7871 0.7939 0.6372 0.6897 0.7903 0.6752 0.0610 0.0636 0.1195 0.1162 0.0681 Thr Gly Gly 0.0086 0.0139 0.0109 0.0174 0.0129 0.0139 0.0175 0.0214 0.0161 0.0130 0.0861 0.0799 0.0982 0.1006 0.0993 0.0968 0.0070 0.0102 0.0165 0.0207 0.0093 Trihexosylceramide (d18:1/24:0) 0.0172 0.0454 0.0370 0.0419 0.0286 0.0432 0.0408 0.0481 0.0397 0.0272 0.2588 0.2446 0.2503 0.2735 0.2388 0.2735 0.0192 0.0270 0.0340 0.0454 0.0299 Trp Thr Met 0.1272 0.1912 0.1743 0.1540 0.1414 0.2361 0.1708 0.1546 0.2133 0.1763 1.1813 1.1292 1.2008 1.1879 1.2438 1.2562 0.1681 0.1037 0.1453 0.1998 0.0840 Trp Trp Thr 0.0054 0.0132 0.0113 0.0111 0.0104 0.0120 0.0139 0.0172 0.0155 0.0107 0.0791 0.0845 0.0837 0.0872 0.0980 0.0900 0.0090 0.0068 0.0129 0.0155 0.0092 Tumonoic Acid I 1.2349 2.8963 2.2420 3.1215 2.8194 2.8341 3.7067 4.1141 4.0051 2.0575 18.6082 18.6221 17.7842 17.9254 19.0831 17.6546 0.9454 1.4827 2.0487 2.9273 1.6858 Tyr Gln Gln 0.0333 0.0442 0.0423 0.0315 0.0367 0.0586 0.0453 0.0380 0.0495 0.0467 0.2748 0.3091 0.2870 0.2584 0.3035 0.3094 0.0485 0.0216 0.0351 0.0477 0.0205 Tyr Leu Arg 0.0152 0.0347 0.0239 0.0265 0.0286 0.0230 0.0401 0.0412 0.0389 0.0220 0.1570 0.1682 0.1858 0.1913 0.2082 0.2015 0.0109 0.0135 0.0253 0.0398 0.0215 Tyrosinamide 0.0080 0.0151 0.0120 0.0140 0.0129 0.0140 0.0161 0.0187 0.0166 0.0136 0.0976 0.1028 0.1029 0.0953 0.0928 0.0990 0.0076 0.0094 0.0161 0.0170 0.0114 Tyr Thr Gln 0.0232 0.0425 0.0304 0.0402 0.0369 0.0379 0.0484 0.0533 0.0440 0.0321 0.2193 0.2702 0.2706 0.2539 0.2502 0.2506 0.0205 0.0233 0.0375 0.0396 0.0301 Tyr Thr His 0.0312 0.0519 0.0396 0.0477 0.0405 0.0511 0.0589 0.0641 0.0536 0.0409 0.3656 0.3566 0.3427 0.3457 0.3474 0.3491 0.0283 0.0295 0.0538 0.0514 0.0325 Tyr Tyr Ser 0.0484 0.0857 0.0616 0.0646 0.0696 0.0633 0.0868 0.0965 0.0865 0.0532 0.5334 0.4952 0.4646 0.4626 0.4751 0.4654 0.0433 0.0382 0.0671 0.0823 0.0351 Urobilin;I-Urobilin 0.4492 1.1189 0.7165 0.7149 0.9135 0.7775 0.8660 0.9877 1.1366 0.5873 5.5320 5.7378 5.3521 5.3141 5.5242 5.4271 0.2692 0.3375 0.6786 0.9262 0.5250 Val Pro Gln 0.1226 0.1665 0.1541 0.1522 0.1496 0.1814 0.1999 0.2207 0.1891 0.1517 1.1966 1.0336 1.1228 1.1442 1.1347 1.1472 0.0852 0.1251 0.1762 0.1693 0.0749 Val Val Gln 0.0837 0.1175 0.0987 0.1439 0.1087 0.1415 0.1625 0.1989 0.1651 0.0776 0.9110 0.8624 0.8448 0.7877 0.8294 0.7825 0.0450 0.0695 0.0797 0.1191 0.0981 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 Arg Glu Arg 1.19 460.2587 Arg Leu Val 7.38 387.2707 Arg Ser Ser 9.73 371.1632 Asp Arg Asn 2.79 426.1737 Asp Asp Asn 6.92 363.1117 CL(10:0/10:0/11:0/i-17:0) 131831205 10.07 1129.7227 "CL(1'-[18:2(9Z,12Z)/0:0],3'-[18:2(9Z,12Z)/0:0])" 7.63 947.5099 CL(8:0/10:0/10:0/a-13:0) 131824041 1.17 1031.615 "CL(8:0/11:0/12:0/18:2(9Z,11Z))" 131824681 10.06 1139.7155 "CL(8:0/8:0/10:0/18:2(9Z,11Z))" 131823460 0.96 1091.6159 CL(8:0/8:0/11:0/i-20:0) 131823497 1.69 1137.6904 CL(8:0/8:0/8:0/15:0) 131823416 1.03 1003.5908 CL(8:0/8:0/8:0/i-12:0) 131823410 7.55 983.5308 CL(8:0/8:0/i-13:0/i-14:0) 131823632 1.17 1081.6227 CloÃsone butyrate 2.09 479.2035 Clupanodonyl carnitine 53477839 1.18 496.3411 CPA(18:0/0:0) 51040919 1.96 443.2504 CPA(18:1(11Z)/0:0) 53477946 1.29 419.2567 "Cytidine 2',3'-cyclic phosphate" 53481030 0.6 306.0495 Cytotrienin A 1.47 671.3266 D-allo-Isoleucine C21092 2.84 154.0847 "DAT(16:0/23:0(2Me[S],3OH[S],4Me[S],6Me[S]))" 10.07 997.7094 "DAT(16:0/25:0(2Me[S],3OH[S],4Me[S],6Me[S]))" 10.06 1025.7375 Deoxycholic acid disulfate 457190 1.81 575.1928 Desmosterol 439577 C01802 7.1 407.3255 D-Fructose 6-phosphate;D-Fructose 6-phosphoric acid;Neuberg ester 439160 C00085 10.26 261.0371 DG(14:1(9Z)/14:1(9Z)/0:0) 53477973 7.26 531.4045 DG(21:0/22:1(13Z)/0:0)[iso2] 8.86 743.6496 D-Glycero-D-galacto-heptitol 101748 9.91 213.0983 DG(P-14:0/18:1(9Z)) 5282285 C13864 7.52 573.4849 Dicrocin 22833595 1.61 675.2561 Dihydrodaidzin 10341941 6.81 419.1357 dihydroxy-fumaric acid 10.22 149.0081 D-Mannosyl-1-phosphoundecaprenol 46173805 C15542 10.07 1031.7082 enantio-PAF C-16 1.69 524.3722 "Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate" 246163 C15440 1.3 415.2096 Estrane;19-Norandrostane C19641 8.67 269.225 Estrone Hemisuccinate 6.91 371.1823 Filicin;Filixic acid BBB C10693 1.23 669.2951 Galabiosylceramide (d18:1/25:0) 20057282 10.07 1010.752 Galabiosylceramide (d18:1/26:0) 20057280 9.05 1024.7573 GlcNAcÃ1-3GalÃ1-4GlcNAcÃ-Sp 2.03 656.2582 Glu Glu 0.75 299.0826 Glu Ile 1.8 261.1453 Glu Met 7.22 279.1001 Glutaminyllysine 71363012 9.38 297.1548 Glycidyl stearate 62642 C19427 2 341.306 Gulonic acid 7.14 219.0471 Harderoporphyrinogen 193825 1.57 637.2976 Hexadecanal-d5 7.28 268.2646 His-Asp-OH 0.67 415.0899 His-Phe-OH 6.89 425.1467 His Val Met 9.74 386.182 Imidazolelactic acid 459122 10.16 157.0612 Isochapelieric acid methyl ester 6.92 437.1959 Isorhamnetin 3-(6''-acetylgalactoside) 9.81 521.1284 isovaleryl-L-carnitine C20826 0.44 246.1697 LacCer(d18:0/14:0) 7.99 858.5882 LacCer(d18:1/14:0) 7.97 834.5989 Lactosylceramide (d18:1/26:1(17Z)) 20057310 9 1000.7702 L-Carnitine 10917 C00318 0.54 162.1112 Leu His Asn 7.27 383.2042 Leukotriene D4-d5 1.03 502.2983 Leukotriene D4 methyl ester 0.91 533.2686 Levomethadyl Acetate 15130 C08012 0.93 354.2416 L-L-Homoglutathione 3375152 0.75 344.0886 "LPA(0:0/18:2(9Z,12Z))" 1.05 435.2549 Lucidenic acid A 14109374 7.17 481.256 "LysoPA(18:3(6Z,9Z,12Z)/0:0)" 131821848 1.26 433.2363 "LysoPA(20:3(8Z,11Z,14Z)/0:0)" 87978475 1.81 461.2622 LysoPA(24:1(15Z)/0:0) 87980423 1.71 543.3454 "LysoPE(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z))" 53480948 1.7 554.3296 Lys Phe Lys 1.96 422.2742 Maleylacetoacetic acid 5280393 C01036 0.47 223.0211 Marmesin;(+)-Marmesin 334704 C09276 0.49 247.0945 Met Trp Gly 10.12 393.1613 "MGDG(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z))" 8.12 775.5382 MIPC(d18:0/20:0(2OH)) 1.17 1016.6546 MIPC(d18:0/26:0) 10.06 1084.7629 Myristic acid(d3) 7.73 232.2331 N2-Acetyl-L-aminoadipate 443992 C12986 0.67 226.0706 "N-Acetylgalactosamine 4,6-disulfate" 22833549 0.63 403.994 N-Acetyl-L-glutamate;N-Acetyl-L-glutamic acid 70914 C00624 10.34 212.0532 N-acetylsphingosine 1-phosphate 2 444.2463 N-(a-Linolenoyl) Tyrosine 7.22 442.2991 N-arachidonoyl glutamine 1.24 455.2883 N-arachidonoyl glycine 5283389 7.51 362.2664 N-Benzooxazol-2-yl-guanidine 10.21 177.0786 N-butyl arachidonoyl amine 7.08 360.3231 N-docosahexaenoyl GABA 1.26 436.2833 Neu5Aca2-3GalÃ1-3GlcNAcÃ-Sp 2.04 766.2552 NeuAcalpha2-3Galbeta-Cer(d18:1/16:0) 1.17 1013.6531 NeuAcalpha2-3Galbeta-Cer(d18:1/20:0) 1.67 1069.7155 NeuAcalpha2-3Galbeta-Cer(d18:1/26:1(17Z)) 7.81 1151.7921 Neuromedin N (1-4) 53481582 1.81 505.3025 N-lactoyl-Leucine 57329455 1.1 204.1232 Norlithocholic acid 0.97 385.2746 N-Ornithyl-L-taurine 14257919 0.99 240.0998 N-stearoyl valine 7.08 406.3262 Nutriacholic acid 53477693 7.24 413.2671 O-(17-carboxyheptadecanoyl)carnitine 7.67 480.3293 O-Arachidonoyl Glycidol 1.03 361.275 Oleic acid (d5) 1.81 310.2787 omega-Hydroxyphylloquinone C20806 8.78 467.3507 Orotic acid 967 C00295 0.23 157.024 PA(12:0/15:1(9Z)) 2.98 599.3736 PA(20:1(11Z)/0:0) 52929759 1.69 487.276 PA(22:1(11Z)/0:0) 52929762 1.18 515.3126 "PA(22:1(13Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 131822087 7.6 825.5388 "PA(22:4(7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 52928635 1.7 797.5075 "PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/19:0)" 7.36 763.5207 PA(a-25:0/a-25:0) 131822418 10.07 901.7591 Palmitamide 69421 7.13 256.2627 Palmitoleamide 7.3 254.2471 PA(O-20:0/13:0) 7.82 649.5187 PA(P-16:0/17:1(9Z)) 7.59 645.4846 PA(P-20:0/19:1(9Z)) 10.76 751.5627 PC(12:0/18:0)[U] 8.37 706.5352 PC(13:0/0:0)[U] 1.26 454.2948 PC(15:0/0:0)[S] 1.8 482.3253 "PC(18:3(6Z,9Z,12Z)/0:0)[U]" 1.18 518.3225 "PC(20:3(5Z,8Z,11Z)/16:0)" 53478949 7.82 784.5839 "PC(20:3(8Z,11Z,14Z)/0:0)" 52924055 1.7 546.3541 "PC(20:4(5Z,8Z,11Z,14Z)/0:0)" 24779476 0.94 566.3223 "PC(20:5(5Z,8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,14Z))" 52923373 7.6 828.551 PC(2:0/O-18:0)[U] 2.52 574.3839 "PC(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z))" 53479311 7.94 856.5818 "PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 10415542 0.91 590.3186 "PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(7Z,10Z,13Z,16Z,19Z))" 53479417 8.13 902.5745 "PC(O-16:2(9E,10E)/0:0)[U]" 7.67 478.3298 "PC(O-18:2(9Z,12Z)/0:0)[U]" 1.68 506.357 PC(O-20:0/O-20:0) 9.06 840.7193 PE(16:0/18:1(9Z))-15-isoLG lactam 1.69 1050.7287 "PE(16:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))" 52924236 7.09 736.4883 "PE(18:2(9Z,12Z)/14:1(9Z))" 52924357 7.45 686.4737 "PE(20:3(5Z,8Z,11Z)/14:0)" 53479742 7.54 714.5055 "PE(20:3(8Z,11Z,14Z)/0:0)" 52925141 1.81 504.3069 "PE(20:4(8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z))" 53479815 8.04 790.5426 "PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 52925132 0.95 526.2971 "PE(24:0/20:4(5Z,8Z,11Z,14Z))" 53480001 2.79 852.6546 PE(24:0/24:0) 53480011 8.97 916.7815 PE-Cer(d14:1(4E)/18:0) 8.43 633.4928 "PE(DiMe(9,5)/DiMe(9,5))" 131770183 7.52 846.5259 PE-NMe2(24:1(15Z)/24:1(15Z)) 131821766 9.09 940.7783 Pentadecanedioic acid 1.13 295.1876 PG(15:0/0:0) 9.42 471.2713 PG(18:0/16:0) 52927153 8.2 751.543 "PG(18:3(6Z,9Z,12Z)/0:0)" 1.02 507.2752 "PG(18:3(6Z,9Z,12Z)/12:0)" 9.58 711.4269 "PG(18:3(6Z,9Z,12Z)/18:0)" 52926642 9.88 773.5328 "PG(20:3(8Z,11Z,14Z)/0:0)" 1.16 535.2988 "PG(20:5(5Z,8Z,11Z,14Z,17Z)/13:0)" 9.51 727.4601 "PG(22:1(11Z)/22:4(7Z,10Z,13Z,16Z))" 8.19 903.6063 "PG(22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 131823373 7.42 891.5169 "PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 1.7 557.2923 "PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z))" 131823247 1.68 865.4935 "PGP(20:4(5Z,8Z,11Z,14Z)/22:5(4Z,7Z,10Z,13Z,16Z))" 131823141 1.21 947.4893 "PGP(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z))" 131823131 7.67 927.512 "PGP(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 131823135 1.15 969.4602 PGP(i-12:0/i-15:0) 131823194 1.89 755.388 Phe4Cl-Ala-OH 0.52 379.0673 Phe His Arg 1.21 459.2493 Phenylacetylglycine 68144 C05598 1.23 216.0645 Phenylephrine 3-O-glucuronide 6.92 372.1668 Phosphocreatinine 71214 0.44 216.0136 Phytanol 7.25 321.3151 PI(13:0/0:0) 0.92 531.2602 PI(16:0/12:0) 1.18 755.4732 PI(16:0/19:1(9Z)) 2.83 851.5651 "PI(17:0/18:3(6Z,9Z,12Z))" 7.54 847.5289 PI(17:1(9Z)/0:0) 1.06 585.2999 "PI(18:4(6Z,9Z,12Z,15Z)/20:3(8Z,11Z,14Z))" 7.63 881.525 "PI(19:0/20:5(5Z,8Z,11Z,14Z,17Z))" 7.65 899.5588 "PI(20:3(8Z,11Z,14Z)/0:0)" 1.23 645.2966 "PI(20:4(5Z,8Z,11Z,14Z)/0:0)" 1.15 643.286 PI(22:0/22:0) 10.08 979.7197 "PI(22:1(11Z)/22:2(13Z,16Z))" 1.17 995.6534 "PI(22:4(7Z,10Z,13Z,16Z)/18:3(6Z,9Z,12Z))" 7.89 909.5457 "PI(22:4(7Z,10Z,13Z,16Z)/20:5(5Z,8Z,11Z,14Z,17Z))" 7.89 933.5404 "PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 1.17 667.2817 "PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:3(6Z,9Z,12Z))" 1.18 927.4939 "PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z))" 7.89 931.5284 "PIM1(18:1(9Z)/16:2(9Z,12Z))" 2.06 995.5692 PIM1(19:0/18:1(9Z)) 7.65 1041.6411 PIM2(16:0/16:1(9Z)) 0.96 1133.6344 PIM2(16:0/18:1(9Z)) 1.69 1183.6328 "PI(O-16:0/18:4(6Z,9Z,12Z,15Z))" 1.71 839.4967 "PI(O-20:0/17:2(9Z,12Z))" 8.04 885.5818 PI(O-20:0/19:1(9Z)) 10.13 893.6394 "PI(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z))" 7.49 863.5102 "PI(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 8.19 895.5738 "PI(P-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 8.19 945.5761 PIP2(16:0/18:0) 53480226 7.78 999.5028 PIP2(18:1(11Z)/18:0) 53480265 7.64 1025.5203 "PIP2(18:2(9Z,12Z)/18:0)" 53480290 7.63 1023.5049 Polyporusterone A 85041613 7.67 479.3327 Pro Cys 2.46 241.0602 Pro Trp Glu 1.28 431.191 PS(15:0/14:0) 52925250 9.43 694.465 PS(16:0/0:0) 2.09 498.2846 "PS(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 46891805 1.69 808.507 PS(18:1(11Z)/15:0) 131819742 7.88 748.5171 "PS(22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 52925896 7.89 910.5488 "PS(22:2(13Z,16Z)/24:0)" 131819936 10.1 928.6957 "PS(22:4(7Z,10Z,13Z,16Z)/21:0)" 8.23 904.6091 "PS(22:5(4Z,7Z,10Z,13Z,16Z)/22:2(13Z,16Z))" 131819964 7.89 912.5756 "PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 46891812 8.29 880.516 "PS(DiMe(11,5)/DiMe(11,3))" 131770242 0.41 916.5278 "PS(MonoMe(13,5)/DiMe(13,5))" 131770354 1.79 964.6277 PS(O-18:0/16:0) 9.65 750.5571 PS(P-16:0/19:0) 7.95 762.5628 Pyro-L-glutaminyl-L-glutamine 11010621 0.6 258.111 Retinol 445354 C17276 1.1 287.2342 S-(2-carboxypropyl)-Cysteamine 133402 10.3 186.0554 Ser Gln Phe 0.52 403.1615 Sericetin 2.21 427.1532 Sericoside 14658049 9.61 667.401 SM(d17:1/26:1) 9.03 827.7066 SM(d18:0/26:0) 9.04 867.7216 SM(d18:1/19:0) 8.89 745.6269 SM(d18:1/25:0) 9.08 829.723 SM(d18:1/26:0) 5283597 9.08 844.7351 SM(d18:1/26:1(17Z)) 44260128 9.05 841.7233 Suillin 131751551 7.22 441.2968 Teasterone 23724583 C15791 7.27 449.359 Tetracosanoyl-CoA 8.34 1118.4729 Tetrahydrocurcumin 124072 6.94 373.161 Tetrahydrodipicolinate 632 6.94 172.0621 "TG(14:0/20:5(5Z,8Z,11Z,14Z,17Z)/14:0)" 131753978 8.91 797.6699 TG(14:1(9Z)/14:1(9Z)/14:1(9Z)) 14122758 8.82 717.5988 "TG(15:0/18:0/20:4(5Z,8Z,11Z,14Z))" 131754195 9.09 869.7539 "TG(15:0/22:4(7Z,10Z,13Z,16Z)/15:0)" 131754689 9.07 855.7362 "TG(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:3(9Z,12Z,15Z))" 131754912 10.11 887.7208 "TG(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z))" 131754915 9.06 911.7202 TG(16:0/20:3n6/16:0) 131755391 9.13 857.7535 "TG(17:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3]" 9.05 965.7573 "TG(18:0/18:3(6Z,9Z,12Z)/18:0)" 15664122 9.19 885.7828 "TG(18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z)/o-18:0)" 131763858 10.07 891.7836 "TG(18:4(6Z,9Z,12Z,15Z)/22:1(13Z)/18:4(6Z,9Z,12Z,15Z))" 131765956 10.06 951.7329 "TG(20:0/22:5(7Z,10Z,13Z,16Z,19Z)/20:0)" 131757127 9.06 1015.8572 TG(20:0/o-18:0/24:1(15Z)) 131757189 9.11 1009.9413 "TG(20:4(5Z,8Z,11Z,14Z)/o-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 131764937 10.07 963.7705 "TG(20:5(5Z,8Z,11Z,14Z,17Z)/20:3(5Z,8Z,11Z)/20:5(5Z,8Z,11Z,14Z,17Z))" 131766249 10.07 949.7368 TG(21:0/22:1(13Z)/22:1(13Z))[iso3] 9.05 1063.9672 "TG(21:0/22:3(10Z,13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]" 9.06 1029.8924 "TG(22:2(13Z,16Z)/18:0/22:2(13Z,16Z))" 131764968 9.15 995.9074 "TG(22:5(4Z,7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z)/o-18:0)" 131765628 9.08 993.8204 "TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:4(7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 131766424 9.08 1027.7707 "TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 131766426 1.67 1047.734 Thr Asp Glu 7.1 364.1383 Thr Gly Gly 0.65 256.0912 Trihexosylceramide (d18:1/24:0) 14184732 7.66 1158.7813 Trp Thr Met 0.71 437.1873 Trp Trp Thr 2.77 492.2228 Tumonoic Acid I 1.19 498.3428 Tyr Gln Gln 0.65 438.2018 Tyr Leu Arg 0.7 451.2636 Tyrosinamide 595943 3.05 203.0805 Tyr Thr Gln 6.83 433.172 Tyr Thr His 6.94 420.1868 Tyr Tyr Ser 0.63 454.158 Urobilin;I-Urobilin 5280819 C05794 0.91 591.3224 Val Pro Gln 0.96 343.1969 Val Val Gln 7.85 345.2099 METABOLITES_END #END