#METABOLOMICS WORKBENCH lmishra_20240731_042133 DATATRACK_ID:5062 STUDY_ID:ST003378 ANALYSIS_ID:AN005533 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 ⁰C. The cone gas flow was 25 L/h, and the source temperature was 100 ⁰C. 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 S11 S12 S13 S4 S7 S10 S16 S17 S18 S6 S1 S14 S2 S20 S21 S8 S15 S19 S3 S5 S9 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 "(14-{3_4_5_11_16_17_18-heptahydroxy-8_14-dioxo-9_13-dioxatricyclo[13.3.1.0²_?]nonadeca-1(19)_2_4_6_15_17-hexaen-10-yl}-2_3_4_7_8_9-hexahydroxy-12_17-dioxo-13_16-dioxatetracyclo[13.3.1.0?_¹?.0?_¹¹]nonadeca-1_3_5(18)_6_8_10-hexaen-19-yl)oxidanesulfonic acid" 0.1807 0.1794 0.1367 0.1320 0.1354 0.2430 0.3487 0.3087 0.1708 0.2580 1.4541 1.3615 1.4886 1.3772 1.3086 1.4784 0.2288 0.1258 0.1178 0.1254 0.2087 Arg Lys His 0.0271 0.0250 0.0195 0.0192 0.0214 0.0283 0.0598 0.0422 0.0283 0.0351 0.1991 0.2011 0.2255 0.2040 0.2084 0.1861 0.0361 0.0165 0.0198 0.0213 0.0324 Arg Trp Ala 0.0057 0.0042 0.0044 0.0031 0.0045 0.0048 0.0143 0.0073 0.0054 0.0066 0.0343 0.0392 0.0378 0.0414 0.0401 0.0412 0.0063 0.0033 0.0032 0.0034 0.0060 Asn-Abu-OH 0.0452 0.0447 0.0391 0.0469 0.0458 0.0641 0.0626 0.0673 0.0434 0.0663 0.4574 0.3612 0.4293 0.3587 0.3888 0.3736 0.0772 0.0346 0.0289 0.0359 0.0583 Asn-Asp-OH 0.1146 0.0877 0.0834 0.1059 0.0827 0.1470 0.1691 0.1630 0.1190 0.1940 1.0751 0.8141 1.0893 0.8402 0.7974 1.0277 0.1383 0.0674 0.0617 0.1085 0.1208 Asn Lys Tyr 0.0665 0.0501 0.0511 0.0401 0.0586 0.0719 0.1478 0.1125 0.0512 0.0769 0.4721 0.4429 0.5331 0.4422 0.5008 0.4890 0.0935 0.0312 0.0352 0.0390 0.0776 "CL(1^-[18:2(9Z_12Z)/0:0]_3^-[18:2(9Z_12Z)/0:0])" 0.0318 0.0515 0.0549 0.0141 0.0248 0.0262 0.0540 0.0843 0.0364 0.0339 0.1104 0.3209 0.1698 0.3330 0.2903 0.2247 0.0383 0.0316 0.0110 0.0121 0.0228 CL(8:0/10:0/12:0/12:0) 0.0222 0.0236 0.0219 0.0124 0.0194 0.0250 0.0563 0.0382 0.0211 0.0267 0.1920 0.1657 0.1738 0.1733 0.1591 0.1877 0.0350 0.0139 0.0117 0.0148 0.0169 CL(8:0/10:0/13:0/13:0) 0.0489 0.0467 0.0568 0.0220 0.0337 0.0404 0.0575 0.0963 0.0337 0.0648 0.2734 0.2772 0.2993 0.2650 0.3111 0.2540 0.0353 0.0218 0.0198 0.0176 0.0336 "CL(8:0/8:0/11:0/18:2(9Z_11Z))" 0.0437 0.0462 0.0457 0.0265 0.0316 0.0442 0.0568 0.0837 0.0402 0.0696 0.3094 0.2996 0.3502 0.2589 0.3144 0.2900 0.0412 0.0196 0.0196 0.0196 0.0345 CL(8:0/8:0/12:0/12:0) 0.0636 0.0545 0.0563 0.0346 0.0520 0.0689 0.1191 0.1110 0.0713 0.0947 0.4871 0.4848 0.5156 0.4798 0.4545 0.5039 0.0709 0.0391 0.0440 0.0413 0.0609 CL(8:0/8:0/8:0/15:0) 0.1906 0.2239 0.1792 0.0992 0.2340 0.2096 0.4418 0.4280 0.1214 0.2163 1.4722 1.3337 1.5108 1.3478 1.3316 1.4488 0.3282 0.1066 0.0944 0.1038 0.1521 CoA(26:0(3OH[S])) 0.0194 0.0183 0.0143 0.0136 0.0151 0.0227 0.0470 0.0340 0.0197 0.0296 0.1777 0.1540 0.1734 0.1512 0.1440 0.1653 0.0252 0.0134 0.0123 0.0167 0.0201 Cyananin 0.2895 0.3375 0.3202 0.2771 0.2576 0.4027 0.8422 0.6110 0.3310 0.4557 2.8015 2.9547 2.9028 2.3319 2.5364 3.0581 0.4034 0.2193 0.2594 0.2455 0.3617 Cyclolinopeptide A 0.0832 0.0923 0.0800 0.0455 0.0690 0.1078 0.2175 0.1543 0.0858 0.1225 0.6782 0.6478 0.7124 0.6347 0.5498 0.7003 0.0959 0.0422 0.0450 0.0524 0.0617 Cyclolinopeptide H 0.0434 0.0412 0.0343 0.0328 0.0367 0.0548 0.1193 0.0733 0.0374 0.0518 0.3589 0.3349 0.3765 0.3183 0.3370 0.3399 0.0691 0.0280 0.0235 0.0275 0.0488 Cyclolinopeptide I 0.0225 0.0186 0.0180 0.0149 0.0182 0.0211 0.0487 0.0397 0.0258 0.0306 0.2019 0.1840 0.1955 0.1864 0.1836 0.1883 0.0330 0.0153 0.0179 0.0210 0.0251 Cysteineglutathione disulfide 0.1278 0.1479 0.1451 0.0917 0.0997 0.1392 0.2784 0.2123 0.1300 0.2040 0.9082 0.9326 0.9317 0.9406 0.9713 1.0140 0.1480 0.0795 0.0577 0.0939 0.1932 Cytidine 2^-phosphate 0.0748 0.0748 0.0829 0.0887 0.0824 0.1096 0.1350 0.1174 0.0809 0.1215 0.9546 0.6646 0.9396 0.6650 0.6122 0.7432 0.1145 0.0496 0.0783 0.1277 0.0828 delta5-Demissine 0.0327 0.0376 0.0240 0.0290 0.0219 0.0898 0.1474 0.0618 0.0370 0.0427 0.2871 0.2851 0.3388 0.2440 0.2982 0.2605 0.0697 0.0275 0.0110 0.0271 0.0511 Deoxyadenosine triphosphate 0.0398 0.0501 0.0402 0.0269 0.0399 0.0709 0.1304 0.0662 0.0448 0.0652 0.4560 0.3309 0.4407 0.3389 0.4236 0.3793 0.0612 0.0244 0.0333 0.0292 0.0615 DG(20:1n9/0:0/18:2n6) 0.0289 0.0250 0.0236 0.0192 0.0255 0.0321 0.0691 0.0409 0.0294 0.0344 0.2584 0.2268 0.2673 0.2046 0.2236 0.2371 0.0351 0.0166 0.0319 0.0216 0.0358 "DG(21:0/22:5(7Z_10Z_13Z_16Z_19Z)/0:0)[iso2]" 0.7280 0.8341 0.7774 0.6824 0.6108 0.8449 0.9424 1.4843 1.0713 2.2765 7.8772 7.7841 8.5512 7.6140 7.6580 7.8708 0.7361 0.3451 0.9025 0.6197 1.0709 "DG(21:0/22:6(4Z_7Z_10Z_13Z_16Z_19Z)/0:0)[iso2]" 0.1878 0.1172 0.1841 0.1157 0.1569 0.1523 0.2959 0.2620 0.1757 0.2202 1.2859 1.2917 1.4753 1.2887 1.2700 1.3655 0.2171 0.0918 0.1404 0.1139 0.2442 dGDP 0.0424 0.0401 0.0269 0.0275 0.0342 0.0441 0.1016 0.0608 0.0388 0.0635 0.3127 0.2859 0.3812 0.2490 0.2937 0.3136 0.0507 0.0259 0.0270 0.0234 0.0517 DHAP(6:0) 0.2654 0.2826 0.3872 0.3209 0.2811 0.6308 1.1191 0.6571 0.2865 0.3112 2.9622 2.5868 2.9580 2.6298 2.5702 2.8166 0.4632 0.2052 0.2569 0.2571 0.2198 Diadenosine pentaphosphate 0.0341 0.0298 0.0234 0.0230 0.0284 0.0403 0.0717 0.0541 0.0280 0.0453 0.2751 0.2463 0.2982 0.2461 0.2358 0.2584 0.0408 0.0196 0.0236 0.0246 0.0376 Dihydrodaidzin 0.0976 0.0796 0.0732 0.0684 0.0764 0.1096 0.2364 0.1582 0.0833 0.1185 0.8105 0.6943 0.7920 0.6908 0.7035 0.7563 0.1177 0.0588 0.0675 0.0684 0.1079 Dihyroxy-1H-indole glucuronide I 0.0294 0.0335 0.0279 0.0252 0.0207 0.0562 0.0670 0.0484 0.0395 0.0386 0.2589 0.2373 0.2626 0.2455 0.2787 0.2482 0.0484 0.0168 0.0139 0.0208 0.0364 DL-Glyceraldehyde 2-Phosphate 0.0365 0.0291 0.0226 0.0187 0.0280 0.0360 0.0830 0.0645 0.0371 0.0487 0.2633 0.2689 0.3342 0.2680 0.2206 0.3216 0.0336 0.0176 0.0182 0.0230 0.0442 D-Ribose 1-diphosphate 0.1201 0.0940 0.1159 0.0871 0.1598 0.1608 0.3183 0.2077 0.1262 0.1828 0.7820 1.0223 1.5168 0.9885 0.9741 0.9641 0.1799 0.0820 0.0842 0.0956 0.1568 dTDP 0.0711 0.0594 0.0571 0.0501 0.0771 0.0767 0.1670 0.1091 0.0687 0.1083 0.5775 0.5934 0.6097 0.4899 0.5607 0.5443 0.0932 0.0445 0.0461 0.0512 0.0749 D-threonic acid 0.0699 0.0424 0.0534 0.0327 0.0569 0.0734 0.0916 0.1272 0.0528 0.0666 0.5120 0.4187 0.4926 0.4016 0.4663 0.4631 0.1077 0.0405 0.0309 0.0385 0.0599 D-Xylose-5-phosphate 0.0644 0.0568 0.0477 0.0439 0.0477 0.0798 0.1322 0.0957 0.0649 0.0868 0.5310 0.4330 0.5496 0.4678 0.4278 0.4822 0.0735 0.0365 0.0455 0.0470 0.0717 enantio-PAF C-16 0.1338 0.1237 0.1240 0.0891 0.0962 0.1532 0.2822 0.2257 0.1230 0.1766 1.0508 0.9085 1.0039 0.9308 0.9493 0.9793 0.1435 0.0716 0.0677 0.0766 0.1385 Fe-coproporphyrin III;Coproheme III 0.0786 0.0563 0.0588 0.0434 0.0553 0.0753 0.1102 0.1238 0.0743 0.0947 0.5634 0.5452 0.5891 0.5214 0.6029 0.5910 0.1048 0.0553 0.0573 0.0650 0.0804 Fe-enterobactin;Fe-enterochlin 0.0592 0.0481 0.0507 0.0423 0.0475 0.0627 0.1427 0.0983 0.0565 0.0928 0.5515 0.4356 0.5375 0.4628 0.5008 0.5443 0.0785 0.0292 0.0395 0.0448 0.0682 Fructosamine 0.0383 0.0298 0.0539 0.0427 0.0374 0.0801 0.1301 0.0891 0.0478 0.0919 0.3924 0.3551 0.4086 0.3568 0.3541 0.3864 0.0795 0.0143 0.0325 0.0291 0.0408 Galacturonic acid 0.0584 0.0843 0.0943 0.0894 0.0595 0.1896 0.1870 0.1256 0.0796 0.1020 0.6449 0.6837 0.6299 0.7053 0.6370 0.7552 0.1394 0.0505 0.0332 0.0808 0.0831 Galß1-4GlcNAcß-Sp 0.1082 0.1838 0.1018 0.1411 0.0844 0.2333 0.5575 0.3821 0.2001 0.2625 1.4345 1.2857 1.4133 1.2171 1.2283 1.2838 0.1967 0.0514 0.1570 0.1288 0.1228 gamma-Glutamyl-Se-methylselenocysteine;5-L-Glutamyl-Se-methylselenocysteine 0.2237 0.2194 0.1867 0.2049 0.1823 0.2729 0.6032 0.4464 0.2601 0.3753 1.9392 1.9609 2.2877 1.7777 1.8442 2.0832 0.2532 0.1527 0.1564 0.1606 0.2481 Gangleoidin Acetate 0.2945 0.3031 0.2417 0.2231 0.2770 0.3782 0.8688 0.4935 0.3252 0.4735 2.2823 2.6393 2.8721 2.2662 2.6777 2.9686 0.3978 0.2035 0.1949 0.2506 0.2990 Ganglioside GA2 (d18:1/12:0) 0.0325 0.0341 0.0320 0.0133 0.0223 0.0249 0.0642 0.0785 0.0240 0.0262 0.2292 0.1861 0.2239 0.1935 0.2189 0.1720 0.0310 0.0230 0.0096 0.0110 0.0178 Ganglioside GA2 (d18:1/18:0) 1.4823 1.6800 1.8204 0.9899 1.1124 1.7221 2.7558 3.0467 1.3588 1.9495 10.8694 10.0157 11.1301 10.1131 10.2213 10.6809 1.3723 0.7884 0.5091 0.6327 1.2117 Garcinia acid 0.4495 0.3741 0.4216 0.3155 0.3738 0.5050 0.9693 0.8480 0.4212 0.5549 4.3067 3.1581 3.7585 3.1373 3.9244 3.3828 0.6306 0.2596 0.3007 0.3600 0.5933 Glisoxepide 0.0062 0.0054 0.0047 0.0043 0.0057 0.0065 0.0163 0.0094 0.0049 0.0080 0.0368 0.0445 0.0465 0.0423 0.0531 0.0421 0.0082 0.0034 0.0040 0.0032 0.0070 Gln Gln His 0.1164 0.0872 0.0895 0.0636 0.0834 0.1106 0.2973 0.1839 0.0890 0.1154 0.6480 0.8536 0.7101 0.8601 0.8979 0.8234 0.1404 0.0661 0.0660 0.0625 0.1158 Gly-Ala-OH 0.0670 0.0751 0.0715 0.0629 0.0508 0.1977 0.1762 0.1153 0.0816 0.0941 0.7153 0.6195 0.7453 0.6430 0.6178 0.7146 0.1342 0.0529 0.0474 0.0704 0.0838 "Glycerol 1_2-cyclic phosphate;1_3_2-Dioxaphospholane-4-methanol" 0.0192 0.0206 0.0156 0.0133 0.0139 0.0245 0.0529 0.0385 0.0187 0.0280 0.1629 0.1597 0.2121 0.1502 0.1533 0.1573 0.0233 0.0114 0.0129 0.0141 0.0246 Gly Cys Ser 0.0182 0.0153 0.0148 0.0119 0.0160 0.0187 0.0341 0.0247 0.0178 0.0225 0.1368 0.1323 0.1303 0.1283 0.1041 0.1284 0.0258 0.0102 0.0111 0.0122 0.0216 Guanosine diphosphate 0.0438 0.0348 0.0227 0.0320 0.0400 0.0498 0.1152 0.0515 0.0395 0.0517 0.3378 0.2559 0.3751 0.2716 0.2565 0.3641 0.0480 0.0233 0.0305 0.0243 0.0509 Guanosine hexaphosphate adenosine 0.1775 0.1535 0.1369 0.1185 0.1339 0.1914 0.4131 0.2770 0.1571 0.2226 1.4909 1.2270 1.3595 1.2757 1.3108 1.3864 0.2347 0.1136 0.1077 0.1236 0.1871 Guanosine pentaphosphate adenosine 0.0330 0.0267 0.0225 0.0238 0.0242 0.0411 0.0671 0.0458 0.0279 0.0401 0.2303 0.2319 0.2667 0.1993 0.2518 0.2284 0.0382 0.0170 0.0208 0.0224 0.0343 Guanosine tetraphosphate adenosine 0.0332 0.0287 0.0277 0.0241 0.0344 0.0388 0.0765 0.0531 0.0315 0.0466 0.2652 0.2766 0.2912 0.2532 0.2661 0.2644 0.0491 0.0205 0.0249 0.0269 0.0438 Gulonic acid 0.8173 0.8725 0.8184 0.7276 0.7510 1.2586 1.6453 1.6373 1.1154 1.4084 8.6455 7.1269 8.5827 7.2931 7.3552 7.8562 2.4439 0.4879 0.5425 0.5425 0.9043 Hexacosanoyl-CoA 0.0186 0.0165 0.0138 0.0130 0.0144 0.0247 0.0520 0.0297 0.0205 0.0265 0.1398 0.1457 0.1683 0.1373 0.1428 0.1644 0.0260 0.0129 0.0115 0.0148 0.0244 Isoferulic acid 3-sulfate 0.0475 0.0363 0.0464 0.0322 0.0362 0.1016 0.1817 0.0740 0.0458 0.0598 0.4050 0.3400 0.3655 0.3328 0.3815 0.3512 0.0637 0.0332 0.0390 0.0447 0.0667 Isorhamnetin 0.1257 0.1202 0.1337 0.0916 0.1003 0.2935 0.2788 0.2054 0.1839 0.2618 1.2373 1.0932 1.2808 1.1471 1.1537 1.1869 0.1768 0.0788 0.0745 0.1026 0.1627 Isorhamnetin 3-glucuronide-7-sulfate 0.0697 0.0618 0.0440 0.0560 0.0672 0.0761 0.1386 0.1167 0.0696 0.0977 0.6185 0.5268 0.6147 0.5411 0.5389 0.5863 0.0825 0.0428 0.0566 0.0604 0.0939 Isorhamnetin 3-O-[b-D-xylopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 0.0484 0.0335 0.0319 0.0423 0.0393 0.0603 0.1025 0.0612 0.0431 0.0591 0.3790 0.3231 0.3932 0.3239 0.3255 0.3847 0.0555 0.0240 0.0414 0.0351 0.0661 Leu Cys Ser 0.0975 0.0685 0.0498 0.0829 0.0627 0.0828 0.1666 0.1118 0.1035 0.1270 0.7279 0.6539 0.7111 0.6399 0.6358 0.6735 0.1100 0.0459 0.0531 0.0957 0.1136 L-Glutamic acid 5-phosphate 0.0161 0.0144 0.0119 0.0139 0.0140 0.0228 0.0331 0.0249 0.0121 0.0221 0.1286 0.1307 0.1588 0.1269 0.1250 0.1359 0.0208 0.0082 0.0109 0.0140 0.0161 Lipomycin;alpha-Lipomycin 0.0756 0.0532 0.0570 0.0393 0.0513 0.0626 0.1019 0.1070 0.0686 0.0945 0.4808 0.4489 0.4632 0.4562 0.4951 0.4882 0.1030 0.0370 0.0352 0.0368 0.0925 LTC4 0.0572 0.0578 0.0584 0.0374 0.0551 0.0748 0.1484 0.1153 0.0455 0.0672 0.4752 0.4378 0.5161 0.4335 0.4180 0.4570 0.0865 0.0422 0.0316 0.0386 0.0497 L-threo-3-Methylmalate 0.0153 0.0121 0.0122 0.0099 0.0125 0.0153 0.0347 0.0246 0.0144 0.0189 0.1313 0.0997 0.1160 0.1181 0.1114 0.1097 0.0187 0.0097 0.0090 0.0120 0.0188 Lys Lys Ile 0.0032 0.0019 0.0026 0.0019 0.0022 0.0027 0.0135 0.0044 0.0093 0.0037 0.0285 0.0229 0.0290 0.0254 0.0273 0.0286 0.0044 0.0021 0.0030 0.0027 0.0040 LysoPA(i-19:0/0:0) 0.0046 0.0035 0.0026 0.0017 0.0022 0.0051 0.0059 0.0070 0.0033 0.0060 0.0284 0.0261 0.0239 0.0291 0.0308 0.0293 0.0055 0.0027 0.0012 0.0041 0.0052 LysoPA(i-20:0/0:0) 1.5921 1.5070 1.3262 0.8563 1.4663 1.6942 4.0270 2.6921 1.1457 1.7625 11.6837 10.4686 11.5705 10.7243 10.7403 10.9821 2.2243 0.8352 0.8019 0.9164 1.3658 LysoPC(22:1(13Z)) 0.0210 0.0298 0.0233 0.0161 0.0186 0.0257 0.0606 0.0512 0.0242 0.0240 0.1668 0.1667 0.1942 0.1615 0.1524 0.1789 0.0352 0.0140 0.0096 0.0126 0.0148 "LysoPE(0:0/24:6(6Z_9Z_12Z_15Z_18Z_21Z))" 1.0426 0.8146 0.9770 0.6247 1.0698 1.0343 1.9710 1.7448 0.8340 1.1520 7.5093 6.8651 7.6065 7.0599 6.6331 7.1672 1.3754 0.5898 0.4226 0.4812 0.9023 Lys-Trp-OH 0.1830 0.1683 0.1497 0.1109 0.1593 0.2005 0.4078 0.3160 0.1593 0.2358 1.4626 1.3678 1.5314 1.3568 1.4845 1.4699 0.2629 0.1049 0.1138 0.1291 0.2297 Malyl-CoA 0.0300 0.0291 0.0221 0.0193 0.0238 0.0344 0.0835 0.0501 0.0280 0.0378 0.2561 0.2182 0.2502 0.2321 0.2222 0.2487 0.0421 0.0187 0.0170 0.0242 0.0366 Megalomicin B 0.4486 0.5512 0.3404 0.3736 0.3477 0.9149 2.0576 0.8747 0.5011 0.7909 5.2238 4.1495 5.4050 3.8836 3.9881 4.3748 0.6364 0.3278 0.4628 0.3741 0.5414 Menazon 0.0073 0.0065 0.0056 0.0048 0.0052 0.0075 0.0144 0.0109 0.0077 0.0086 0.0605 0.0521 0.0596 0.0464 0.0463 0.0599 0.0089 0.0041 0.0052 0.0047 0.0099 "Methyl 2_3_6-tri-O-galloyl-beta-D-glucopyranoside" 0.0242 0.0217 0.0180 0.0187 0.0209 0.0243 0.0662 0.0375 0.0239 0.0335 0.1954 0.1895 0.2235 0.1878 0.2381 0.1909 0.0315 0.0159 0.0160 0.0163 0.0287 Methyl 2-(methylthio)acetate 0.0350 0.0373 0.0286 0.0261 0.0287 0.0419 0.1003 0.0593 0.0311 0.0477 0.2960 0.2752 0.3428 0.2729 0.2692 0.2849 0.0442 0.0189 0.0209 0.0291 0.0434 Methylcysteine 0.0034 0.0027 0.0023 0.0018 0.0026 0.0030 0.0059 0.0043 0.0022 0.0035 0.0220 0.0206 0.0198 0.0190 0.0196 0.0208 0.0036 0.0015 0.0016 0.0019 0.0029 Met-Trp-OH 0.0200 0.0154 0.0150 0.0131 0.0148 0.0218 0.0564 0.0308 0.0161 0.0235 0.1596 0.1387 0.1559 0.1355 0.1346 0.1493 0.0232 0.0112 0.0116 0.0115 0.0200 "MG(0:0/20:4(5Z_8Z_11Z_14Z)/0:0)" 0.0014 0.0033 0.0013 0.0010 0.0017 0.0036 0.0048 0.0049 0.0028 0.0038 0.0195 0.0214 0.0326 0.0282 0.0273 0.0111 0.0052 0.0019 0.0022 0.0022 0.0022 "MG(0:0/24:6(6Z_9Z_12Z_15Z_18Z_21Z)/0:0)" 0.8955 1.2417 1.3220 0.7035 1.1409 1.0077 2.7354 2.1781 0.8472 1.2720 9.2856 7.9857 9.2948 8.2266 8.3543 8.7099 1.6379 0.8114 0.5137 0.7406 0.8985 "MGDG(18:2(9Z_12Z)/18:2(9Z_12Z))" 0.1634 0.1058 0.1107 0.0939 0.1256 0.1224 0.2369 0.2258 0.1912 0.2606 1.1605 1.1228 1.2618 1.0910 1.1176 1.1283 0.1804 0.0576 0.1140 0.1147 0.1749 M(IP)2C(d18:0/16:0) 0.0834 0.0938 0.0685 0.0594 0.0707 0.1308 0.2281 0.1317 0.0658 0.1077 0.7605 0.5990 0.7999 0.6186 0.5548 0.6453 0.1311 0.0478 0.0292 0.0571 0.0927 N-(2^-(4-benzenesulfonamide)-ethyl) arachidonoyl amine 0.0139 0.0137 0.0090 0.0152 0.0082 0.0122 0.0377 0.0193 0.0140 0.0162 0.2356 0.2195 0.2395 0.2384 0.2363 0.2454 0.0122 0.0075 0.0092 0.0104 0.0134 N2-Succinyl-L-glutamic acid 5-semialdehyde 0.0160 0.0146 0.0137 0.0117 0.0155 0.0261 0.0389 0.0219 0.0159 0.0206 0.1228 0.1097 0.1331 0.1136 0.1288 0.1248 0.0254 0.0096 0.0094 0.0124 0.0180 "N5_N10-Methenyltetrahydrofolic acid" 0.0223 0.0196 0.0162 0.0169 0.0214 0.0224 0.0429 0.0367 0.0222 0.0291 0.1909 0.1862 0.1953 0.1721 0.1828 0.1882 0.0275 0.0136 0.0220 0.0198 0.0343 N-Acetyl-8-O-methyl-Neuraminic acid 0.0909 0.0653 0.0535 0.0443 0.0591 0.1219 0.1338 0.1518 0.0763 0.1307 0.7184 0.6229 0.6919 0.6185 0.6247 0.6419 0.1113 0.0690 0.0202 0.0599 0.0424 N-Acetylaspartylglutamylglutamate;N-Acetyl-L-aspartyl-L-glutamyl-L-glutamate;NAAG2 0.0494 0.0518 0.0300 0.0407 0.0468 0.0652 0.1188 0.0960 0.0499 0.0658 0.4580 0.3465 0.4347 0.3868 0.3532 0.4288 0.0755 0.0369 0.0454 0.0379 0.0483 N-Acetyl-D-galactosamine 1-phosphate 0.3141 0.3203 0.2630 0.2123 0.2408 0.3499 0.4198 0.4165 0.3561 0.4306 2.6516 2.3091 2.6849 2.3170 2.1697 2.5401 0.5237 0.1418 0.1207 0.2487 0.4408 "N-Acetylgalactosamine 4_6-disulfate" 0.0410 0.0437 0.0306 0.0287 0.0324 0.0507 0.1009 0.0744 0.0297 0.0549 0.3236 0.3142 0.3951 0.3071 0.3340 0.3341 0.0531 0.0201 0.0277 0.0306 0.0414 N-Arachidonoyl tyrosine 0.1257 0.1186 0.1316 0.0583 0.1058 0.0903 0.1862 0.2180 0.1511 0.1846 0.9813 0.8752 1.0552 0.8956 0.9191 0.9730 0.1980 0.0787 0.0613 0.0694 0.1550 NeuAcalpha2-3Galbeta-Cer(d18:1/18:0) 0.0108 0.0157 0.0125 0.0085 0.0137 0.0151 0.0426 0.0282 0.0112 0.0176 0.1153 0.0997 0.1053 0.1068 0.0989 0.1218 0.0184 0.0087 0.0077 0.0099 0.0134 NeuAcalpha2-3Galbeta-Cer(d18:1/24:1(15Z)) 0.0363 0.0328 0.0264 0.0228 0.0261 0.0361 0.0812 0.0511 0.0314 0.0443 0.2428 0.2311 0.2653 0.2506 0.2414 0.2489 0.0428 0.0213 0.0218 0.0208 0.0368 Neuromedin B 0.0185 0.0157 0.0122 0.0117 0.0130 0.0165 0.0375 0.0260 0.0160 0.0260 0.1433 0.1431 0.1424 0.1294 0.1181 0.1268 0.0220 0.0103 0.0088 0.0130 0.0212 Neuromedin B (4-10) 0.0237 0.0177 0.0159 0.0128 0.0185 0.0252 0.0514 0.0398 0.0153 0.0279 0.1429 0.1405 0.1629 0.1378 0.1748 0.1494 0.0288 0.0106 0.0111 0.0125 0.0249 Neuromedin N (1-4) 0.1104 0.1126 0.1283 0.0729 0.1388 0.1249 0.2466 0.2389 0.0922 0.1334 0.9918 0.8477 0.9424 0.8654 0.9015 0.9379 0.2360 0.0796 0.0553 0.0755 0.1002 N-palmitoyl tyrosine 0.1741 0.1761 0.1841 0.1053 0.1757 0.1892 0.3789 0.2942 0.1712 0.2206 1.5156 1.3402 1.5470 1.3848 1.4253 1.4716 0.2732 0.1393 0.1075 0.1327 0.1946 omega-COOH-tetranor-LTE3 0.0157 0.0143 0.0136 0.0111 0.0151 0.0235 0.0347 0.0228 0.0142 0.0253 0.1438 0.1282 0.1280 0.0889 0.1258 0.1258 0.0214 0.0072 0.0105 0.0144 0.0182 Oxalosuccinic acid 0.0861 0.0768 0.0568 0.0580 0.0734 0.0975 0.1998 0.1214 0.0865 0.1080 0.5766 0.6014 0.7170 0.5834 0.5781 0.6551 0.1080 0.0517 0.0541 0.0581 0.0873 PA(15:1(9Z)/0:0) 0.0077 0.0077 0.0085 0.0062 0.0091 0.0157 0.0467 0.0206 0.0075 0.0177 0.1028 0.0993 0.0991 0.0890 0.0868 0.0958 0.0167 0.0041 0.0030 0.0050 0.0143 "PA(18:3(6Z_9Z_12Z)/15:0)" 0.1376 0.1333 0.1162 0.0711 0.1207 0.1384 0.2485 0.2473 0.1083 0.1723 0.9903 0.9776 1.0634 0.9731 1.0483 1.0244 0.2069 0.0789 0.0682 0.0821 0.1734 PA(20:0/a-17:0) 0.0204 0.0156 0.0120 0.0130 0.0153 0.0200 0.0427 0.0289 0.0276 0.0338 0.1563 0.1194 0.1201 0.1229 0.0952 0.1108 0.0229 0.0071 0.0136 0.0121 0.0223 "PA(20:3(5Z_8Z_11Z)/14:0)" 0.0112 0.0094 0.0083 0.0079 0.0087 0.0150 0.0271 0.0170 0.0097 0.0152 0.0982 0.0837 0.0959 0.0864 0.0880 0.0967 0.0154 0.0061 0.0074 0.0088 0.0126 "PA(22:1(13Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.0949 0.0626 0.0710 0.0568 0.0860 0.1035 0.1434 0.1608 0.1275 0.1624 0.7310 0.7173 0.8000 0.6551 0.6824 0.7494 0.1492 0.0419 0.0468 0.0577 0.1551 "PA(22:2(13Z_16Z)/16:1(9Z))" 0.6389 0.5180 0.7700 0.5938 0.8057 0.6110 1.1899 1.0152 0.9115 1.1959 6.8173 6.6575 7.4286 6.5410 6.4786 6.8724 1.2303 0.4917 0.9824 1.0385 1.1111 "PA(22:2(13Z_16Z)/18:0)" 2.3094 1.9793 3.0055 2.5019 3.1153 2.3926 4.6721 3.5215 4.0255 5.0001 27.0889 25.9996 29.1035 25.7541 25.9837 27.1988 2.7736 1.2530 1.2471 1.5641 2.5919 "PA(22:2(13Z_16Z)/22:4(7Z_10Z_13Z_16Z))" 3.1410 2.8444 2.1464 2.0017 2.2652 3.9863 7.3188 5.1677 3.3831 3.9064 25.3273 24.0015 26.8907 23.6820 23.8751 24.7176 4.0363 2.1278 1.8578 2.2068 3.6175 "PA(22:4(7Z_10Z_13Z_16Z)/16:0)" 0.0191 0.0142 0.0222 0.0174 0.0226 0.0177 0.0325 0.0303 0.0237 0.0339 0.1784 0.1861 0.2057 0.1909 0.1842 0.1790 0.0415 0.0115 0.0264 0.0399 0.0333 "PA(22:5(4Z_7Z_10Z_13Z_16Z)/22:0)" 1.5696 1.5685 1.1036 0.8347 1.2619 1.7792 3.8434 2.9527 1.2909 2.0954 12.2494 11.7049 13.4155 11.3083 11.2824 12.1409 1.8511 1.2840 0.8212 1.2244 1.1763 "PA(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/24:1(15Z))" 2.7108 2.9023 2.2501 2.1575 2.0460 3.4053 7.2461 5.1084 2.4899 4.0288 22.7911 21.3017 24.3382 21.1958 21.2958 22.5341 3.4069 1.9705 1.3637 2.1707 2.7837 "PA(24:1(15Z)/22:5(4Z_7Z_10Z_13Z_16Z))" 2.2403 2.0580 1.9132 1.7110 1.7835 2.4326 4.9743 3.5463 2.1589 2.6598 18.1203 17.1810 19.6454 16.8439 17.0535 17.8226 2.8555 1.6233 1.2710 1.7602 2.8246 PA(a-25:0/i-24:0) 0.0466 0.0396 0.0341 0.0285 0.0335 0.0535 0.0969 0.0677 0.0394 0.0584 0.3508 0.2949 0.3474 0.2836 0.3173 0.3414 0.0551 0.0268 0.0282 0.0319 0.0518 Pantetheine 4^-phosphate 0.6499 0.4691 0.4045 0.3370 0.4585 0.8716 0.9451 1.1583 0.5608 0.9926 5.1626 4.4532 5.0896 4.4730 4.6130 4.7476 0.8326 0.5057 0.1530 0.4459 0.2964 Parapyruvate;4-Hydroxy-4-methyl-2-oxoglutarate 0.0370 0.0411 0.0496 0.0451 0.0315 0.0905 0.1189 0.0595 0.0453 0.0538 0.3818 0.3675 0.4020 0.4030 0.3361 0.3892 0.0611 0.0271 0.0272 0.0531 0.0507 PC(13:0/0:0)[U] 3.3819 3.7872 3.9231 2.1751 3.6272 3.6402 7.5741 6.7289 3.6274 4.8274 31.4878 27.4483 31.4332 28.1661 28.1486 29.1678 5.3815 2.8705 2.3078 2.7631 3.5906 PC(15:0/0:0)[S] 4.1910 4.1996 3.6153 2.4705 3.2917 4.9513 9.8863 7.1724 4.2167 5.7425 33.4443 30.1887 33.8386 31.0700 28.4036 32.0615 5.0034 2.4726 2.5604 2.7392 3.8345 PC(16:0/3:1(2E)) 0.1016 0.0954 0.0813 0.0588 0.0669 0.1059 0.4218 0.1800 0.0955 0.1273 0.7379 0.6660 0.7693 0.6889 0.6790 0.7472 0.1247 0.0555 0.0629 0.0538 0.0831 PC(16:0/8:1(COOH-OH))1-palmitoyl-2-(5-hydroxy-8-oxo-oct-6-ene-dioyl)-sn-glycero-3-phosphocholineHOdiA-PC 0.0491 0.0405 0.0339 0.0335 0.0457 0.0562 0.1056 0.0970 0.0547 0.0556 0.3970 0.3910 0.3682 0.4064 0.4001 0.4271 0.0639 0.0357 0.0373 0.0310 0.0606 PC(16:1(9Z)/0:0)[U] 0.0399 0.0688 0.0589 0.0272 0.0547 0.0556 0.1217 0.0967 0.0414 0.0740 0.4545 0.3877 0.4484 0.3948 0.3969 0.4267 0.0778 0.0325 0.0218 0.0377 0.0538 "PC(18:2(9Z_12Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.1081 0.0732 0.0980 0.0838 0.0915 0.1016 0.1655 0.1828 0.1057 0.1280 0.8417 0.8056 0.8911 0.7197 0.7604 0.7999 0.1433 0.0639 0.0553 0.0560 0.1464 "PC(18:3(9Z_12Z_15Z)/16:1(9Z))" 0.0409 0.0367 0.0259 0.0261 0.0318 0.0323 0.0717 0.0510 0.0610 0.0927 0.3371 0.2704 0.2477 0.2750 0.3275 0.3377 0.0388 0.0177 0.0295 0.0349 0.0546 "PC(20:4(5Z_8Z_11Z_14Z)/0:0)" 0.1493 0.1343 0.1032 0.0881 0.1032 0.1716 0.3426 0.2109 0.1108 0.1758 1.0179 0.9131 1.0031 0.9292 0.8959 1.0228 0.1602 0.0640 0.0694 0.0977 0.1525 "PC(22:5(4Z_7Z_10Z_13Z_16Z)/P-18:1(11Z))" 5.7572 5.6930 4.7438 4.5460 4.3311 6.3105 13.8518 9.6612 5.2597 7.6577 45.2503 44.1806 49.5753 43.5638 43.4532 46.0163 7.2920 3.6098 2.9517 4.4068 6.9698 "PC(22:5(7Z_10Z_13Z_16Z_19Z)/22:5(4Z_7Z_10Z_13Z_16Z))" 0.7608 0.7003 0.6934 0.6978 0.6813 0.9203 2.0399 1.4676 0.7525 1.1447 6.3583 5.9882 7.0056 5.8471 5.8659 6.4260 1.0772 0.4991 0.3217 0.5700 0.9710 PC(26:0/26:0)[U] 0.0340 0.0301 0.0279 0.0228 0.0286 0.0380 0.0869 0.0563 0.0269 0.0379 0.2447 0.2473 0.2679 0.2736 0.3040 0.2551 0.0438 0.0202 0.0203 0.0222 0.0354 "PC(8:2(2E_4E)/8:2(2E_4E))" 0.0341 0.0334 0.0341 0.0217 0.0318 0.0318 0.0678 0.0603 0.0359 0.0509 0.2927 0.2681 0.2683 0.2504 0.2756 0.3065 0.0426 0.0228 0.0269 0.0257 0.0370 "PC(MonoMe(9_5)/DiMe(11_5))" 0.0590 0.0474 0.0507 0.0412 0.0471 0.0554 0.1684 0.1030 0.0706 0.1065 0.5611 0.5629 0.6323 0.5071 0.5343 0.5745 0.0620 0.0413 0.1211 0.0407 0.0531 PC(O-14:0/2:0)[U] 0.1143 0.1183 0.1318 0.0712 0.0907 0.1121 0.2361 0.2114 0.1350 0.1442 0.9069 0.8050 0.9735 0.8193 0.7980 0.8634 0.1560 0.0700 0.0454 0.0418 0.1467 PC(O-14:1(1E)/0:0) 0.0047 0.0054 0.0031 0.0050 0.0033 0.0051 0.0138 0.0076 0.0050 0.0057 0.0694 0.0691 0.0774 0.0712 0.0786 0.0769 0.0049 0.0026 0.0033 0.0036 0.0046 PC(O-15:0/2:0)[U] 3.4834 3.4730 3.6326 2.3780 2.6436 3.9017 7.0968 6.4629 3.2955 4.5329 27.3166 23.8899 27.2859 24.2206 24.6739 25.8971 3.7435 1.9849 1.6611 1.9035 3.3769 PC(O-18:0/O-2:1(1E)) 0.6991 0.6942 0.7047 0.4790 0.5338 0.7666 1.4618 1.2450 0.6592 0.9045 5.3948 4.8519 5.4817 4.9116 4.8829 5.2316 0.7588 0.4008 0.3425 0.3928 0.6922 PC(O-18:1(9E)/0:0)[S] 0.6362 0.6116 0.5377 0.3824 0.4901 0.7416 1.4599 1.0213 0.6475 0.8868 5.0633 4.5763 5.0467 4.6807 4.2387 4.9419 0.7583 0.3650 0.4045 0.4317 0.6138 "PE(15:0/18:4(6Z_9Z_12Z_15Z))" 0.0061 0.0048 0.0036 0.0046 0.0048 0.0054 0.0103 0.0067 0.0063 0.0107 0.0525 0.0376 0.0582 0.0412 0.0384 0.0498 0.0065 0.0032 0.0093 0.0054 0.0084 PE(16:0/18:1(9Z))-15-isoLG pyrrole 0.0863 0.0881 0.0916 0.0499 0.0795 0.1225 0.2146 0.2401 0.0626 0.1127 0.7264 0.6414 0.7423 0.6117 0.6947 0.7317 0.1277 0.0562 0.0329 0.0533 0.0637 PE(16:1(9Z)/22:1(13Z)) 0.8864 0.7596 0.5749 0.4698 0.6225 0.8745 1.8848 1.3834 0.8498 1.1703 6.5180 6.3622 7.1651 6.4418 6.5895 6.9317 0.9765 0.6194 0.6652 0.6788 0.8011 PE(18:1(11Z)/18:1(9Z)) 1.5172 1.3427 1.5279 1.0312 1.6510 1.8307 3.4633 2.3983 2.3391 1.8490 16.3437 15.4598 17.4182 15.0642 15.3515 15.8006 2.5465 1.0380 1.8202 1.1187 2.5280 PE(18:1(9Z)/0:0) 3.3941 4.8578 5.2202 2.6970 4.4367 3.8484 10.5138 8.4621 3.2109 4.7886 35.7829 31.0146 35.7107 31.7319 32.1899 33.1973 6.3252 3.1706 1.9317 2.8209 3.4074 "PE(18:4(6Z_9Z_12Z_15Z)/20:4(8Z_11Z_14Z_17Z))" 0.0312 0.0270 0.0457 0.0350 0.0439 0.0342 0.0550 0.0536 0.0474 0.0617 0.3849 0.3664 0.4027 0.3558 0.3626 0.4053 0.0882 0.0215 0.0528 0.0905 0.0682 "PE(20:4(5Z_8Z_11Z_14Z)/0:0)" 5.7710 5.5171 4.9110 3.1028 5.4405 6.1654 15.7205 9.8994 4.0589 6.2809 42.8191 38.1341 42.5851 39.0285 39.2433 40.3690 8.0815 3.0241 2.8642 3.3156 4.9555 "PE(20:4(8Z_11Z_14Z_17Z)/18:3(6Z_9Z_12Z))" 1.3452 1.0886 1.6068 1.2544 1.6782 1.2958 2.4990 2.1324 1.9227 2.4994 14.3254 13.8725 15.4984 13.6964 13.7606 14.4661 2.5821 1.0347 2.0284 2.1463 2.3151 PE(22:1(13Z)/14:0) 0.8550 0.8326 0.6113 0.4722 0.7001 0.9498 2.0112 1.5173 0.7446 1.1280 6.9697 6.4783 7.3976 6.3036 6.4025 6.8440 1.0504 0.6742 0.6510 0.6979 0.7574 "PE(22:1(13Z)/18:3(9Z_12Z_15Z))" 1.2021 1.1786 0.9624 0.9721 0.9898 1.2795 2.9936 1.9303 1.1793 1.7311 9.7310 9.1167 10.3582 9.0324 9.0714 9.5916 1.4650 0.6216 0.6878 0.8819 1.5591 "PE(22:2(13Z_16Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.0965 0.0828 0.0795 0.0833 0.0703 0.0851 0.1764 0.1636 0.1077 0.1119 0.7078 0.6775 0.8997 0.4128 0.7502 0.6130 0.1811 0.0502 0.0298 0.0500 0.1449 "PE(22:4(7Z_10Z_13Z_16Z)/0:0)" 1.2641 1.1990 0.9673 0.7519 1.0651 1.3952 2.7717 1.8360 0.8986 1.3557 8.9208 8.1436 9.1214 8.2041 7.5569 8.7909 1.6051 0.6246 0.5452 0.7526 1.1583 "PE(22:5(4Z_7Z_10Z_13Z_16Z)/20:1(11Z))" 0.5114 0.4061 0.4740 0.4764 0.3869 0.5846 1.1805 1.0021 0.6465 0.8371 4.4363 4.1703 4.7308 4.0051 3.9955 4.4068 0.5385 0.2950 0.2503 0.3189 0.6339 "PE(22:5(7Z_10Z_13Z_16Z_19Z)/20:4(5Z_8Z_11Z_14Z))" 0.2995 0.1925 0.2062 0.1861 0.2543 0.2216 0.4256 0.3990 0.3985 0.4748 2.1616 2.0355 2.3537 2.0082 2.0687 2.0943 0.3746 0.1132 0.2257 0.1984 0.3642 "PE(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/0:0)" 4.3818 4.1897 5.8529 3.0802 6.0559 4.9078 9.2980 9.9292 4.6918 6.5801 40.2080 36.3365 40.0385 36.7467 37.7170 38.7186 8.0437 3.4792 2.3614 2.8410 5.2505 "PE(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/24:1(15Z))" 0.0919 0.0890 0.0701 0.0925 0.0964 0.1049 0.2719 0.1689 0.1134 0.1714 0.8574 0.8395 0.9473 0.7729 0.8131 0.9024 0.1294 0.0667 0.0753 0.0756 0.1325 "PE(DiMe(13_5)/DiMe(9_5))" 2.3103 2.2191 2.3605 2.2492 1.9468 2.7130 5.8323 4.3232 2.7035 3.4107 19.9407 19.0176 21.3741 18.3297 18.4014 19.6426 3.3555 1.5070 1.0299 1.6715 3.2868 "PE(DiMe(9_5)/DiMe(9_5))" 0.4100 0.2631 0.2308 0.1376 0.3475 0.2481 0.5980 0.5349 0.3250 0.4674 2.4533 2.0881 2.3754 2.2252 2.2605 2.3018 0.3890 0.1912 0.1444 0.2289 0.3594 "PE(DiMe(9_5)/MonoMe(11_5))" 0.1722 0.1099 0.1304 0.1129 0.1367 0.1516 0.2428 0.2498 0.2482 0.2820 1.2519 1.2246 1.3905 1.1849 1.1702 1.2311 0.2434 0.0833 0.0763 0.1131 0.2403 "PE(MonoMe(11_5)/MonoMe(11_5))" 20.7083 18.2864 16.0889 15.3162 15.4270 22.1152 45.0353 33.0216 22.1164 28.8888 160.2361 154.4734 173.1581 152.2441 153.9555 160.7963 23.7591 11.4976 12.1961 13.4751 24.7513 "PE(MonoMe(13_5)/DiMe(11_3))" 0.8742 0.5994 0.7417 0.7747 0.7925 0.8113 1.3262 1.3848 0.7241 0.9682 6.2079 6.0682 6.7216 5.9547 5.8996 6.2565 1.1250 0.5233 0.4680 0.5198 0.9735 "PE(MonoMe(9_5)/DiMe(9_5))" 0.2250 0.1862 0.1567 0.1413 0.1769 0.2174 0.4457 0.2972 0.2136 0.2729 1.5781 1.7542 1.7411 1.8529 1.8237 1.9036 0.4066 0.1809 0.1404 0.2436 0.3833 "PE-NMe2(22:2(13Z_16Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.1359 0.1464 0.0865 0.1299 0.1242 0.2029 0.4447 0.2436 0.1984 0.2151 1.3319 1.1196 1.4525 1.0458 1.1188 1.2453 0.2301 0.0858 0.1010 0.1180 0.2050 "PE-NMe2(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/22:5(7Z_10Z_13Z_16Z_19Z))" 0.1344 0.1026 0.1022 0.0918 0.0992 0.1257 0.2528 0.2202 0.1645 0.2022 1.2701 1.0783 1.2196 1.1036 1.0590 1.1038 0.1873 0.0750 0.1126 0.0683 0.1831 Pentagastrin 0.0669 0.0613 0.0560 0.0431 0.0553 0.0725 0.1235 0.1049 0.0721 0.0919 0.4954 0.4594 0.5073 0.5042 0.5252 0.4997 0.0828 0.0376 0.0485 0.0483 0.0769 Pentasine 0.1811 0.1663 0.1416 0.1368 0.1409 0.2305 0.3758 0.2766 0.1652 0.2432 1.6420 1.3170 1.6702 1.2524 1.3185 1.4424 0.2360 0.1099 0.0945 0.1274 0.2125 PE(P-16:0/16:0) 0.0128 0.0096 0.0118 0.0075 0.0117 0.0108 0.0306 0.0224 0.0149 0.0156 0.1124 0.0961 0.1262 0.0862 0.1133 0.1069 0.0160 0.0073 0.0136 0.0116 0.0126 PG(14:0/0:0)[U] 0.0294 0.0217 0.0253 0.0145 0.0267 0.0335 0.0738 0.0488 0.0277 0.0357 0.2433 0.2246 0.2508 0.2113 0.2245 0.2164 0.0469 0.0214 0.0155 0.0198 0.0381 PG(16:0/0:0)[U] 0.0222 0.0118 0.0109 0.0075 0.0123 0.0172 0.0304 0.0285 0.0117 0.0194 0.1130 0.1120 0.1196 0.1093 0.1269 0.1098 0.0188 0.0107 0.0086 0.0111 0.0170 "PG(17:0/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.3042 0.2256 0.1674 0.1498 0.1814 0.2835 0.6206 0.4192 0.3028 0.3954 1.9996 2.1906 2.3058 2.1999 2.2129 2.2838 0.3545 0.2262 0.3348 0.2415 0.3290 PG(18:0/16:1(9Z)) 0.0991 0.0730 0.0522 0.0570 0.0535 0.0893 0.1684 0.1087 0.1046 0.1423 0.6729 0.7859 0.7111 0.7788 0.7804 0.7679 0.1330 0.0618 0.0943 0.0981 0.1678 "PG(18:3(6Z_9Z_12Z)/22:0)" 0.0532 0.0532 0.0502 0.0455 0.0505 0.0564 0.1027 0.1232 0.0766 0.0918 0.4341 0.4231 0.3812 0.4325 0.3116 0.4722 0.0781 0.0307 0.0296 0.0300 0.0748 "PG(18:3(6Z_9Z_12Z)/22:4(7Z_10Z_13Z_16Z))" 2.8228 2.3332 1.9646 1.1741 2.3487 2.1474 3.7751 3.6727 1.6436 3.0850 15.8256 15.1362 16.7276 15.0638 15.2959 16.0626 3.0428 1.0814 1.0247 1.4791 2.5232 "PG(20:4(5Z_8Z_11Z_14Z)/22:1(11Z))" 4.7931 3.7897 4.0404 3.4525 3.6648 3.7698 11.1789 7.5929 6.4203 9.1553 41.0967 39.3677 43.8430 39.9476 39.9824 41.3492 4.1641 2.6183 9.6323 2.9068 4.1336 PG(21:0/0:0) 1.5241 1.4435 1.1578 0.9314 1.2443 1.7130 3.3864 2.1614 1.1267 1.6676 10.7936 9.9915 11.2040 10.0749 9.0666 10.9119 1.8840 0.7298 0.6814 0.9006 1.4333 PG(22:0/17:0) 2.6903 2.8559 2.2371 2.3351 2.0320 3.0812 7.2016 4.4254 2.6962 3.9537 22.1678 20.9342 24.0316 20.5623 20.8384 22.0780 3.2873 1.4321 1.3110 2.0271 3.6978 PG(22:1(11Z)/0:0) 1.2699 1.1958 1.0110 0.8706 0.9978 1.4394 1.5695 2.0718 1.1197 1.7906 9.1760 8.2983 9.5391 8.3571 8.7655 8.9034 1.3773 0.7114 0.7771 0.7330 1.2839 "PG(22:5(7Z_10Z_13Z_16Z_19Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 1.9100 1.6880 0.8335 0.6691 1.0644 1.2664 2.3193 1.4834 1.1701 1.9624 9.0488 8.9026 9.7999 8.6091 8.5430 9.2415 1.9337 0.3294 0.4643 0.6967 1.7665 PG(a-13:0/i-24:0) 6.7791 6.7313 5.4703 4.9646 5.2460 7.7593 16.2416 10.7050 6.8551 8.7871 55.6769 53.5562 59.7383 52.6232 52.7768 55.3402 8.9505 4.2344 4.0403 5.0892 9.2125 PG(O-16:0/0:0) 0.0102 0.0067 0.0055 0.0051 0.0060 0.0071 0.0144 0.0129 0.0084 0.0102 0.0567 0.0981 0.0616 0.0546 0.0576 0.0553 0.0090 0.0064 0.0057 0.0045 0.0088 PG(O-18:0/21:0) 0.2247 0.2034 0.1708 0.1455 0.1369 0.2910 0.5387 0.3574 0.1905 0.2494 1.9859 1.6360 1.5318 1.5075 1.5800 1.6680 0.3014 0.1215 0.1485 0.1557 0.2286 "PGP(18:0/22:5(7Z_10Z_13Z_16Z_19Z))" 0.0923 0.0733 0.0534 0.0366 0.0635 0.0988 0.2488 0.1260 0.1074 0.1027 0.6520 0.7263 0.7720 0.6538 0.6292 0.7311 0.1192 0.0443 0.0472 0.0847 0.1006 PG(P-20:0/13:0) 0.0227 0.0214 0.0173 0.0174 0.0184 0.0301 0.0550 0.0409 0.0243 0.0286 0.1985 0.1692 0.1985 0.1645 0.1752 0.1741 0.0312 0.0135 0.0158 0.0142 0.0264 PG(P-20:0/16:0) 0.6212 0.4384 0.4182 0.3484 0.5314 0.4343 1.0650 0.9543 0.5914 0.9765 4.0719 3.9326 4.4516 3.7781 3.9132 4.0485 0.6074 0.3144 0.3268 0.3811 0.6133 "PGP(22:5(4Z_7Z_10Z_13Z_16Z)/22:5(7Z_10Z_13Z_16Z_19Z))" 0.0332 0.0290 0.0235 0.0237 0.0218 0.0338 0.0675 0.0492 0.0307 0.0439 0.2572 0.2601 0.2775 0.2456 0.2576 0.2611 0.0481 0.0221 0.0239 0.0348 0.0390 "PGP(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.0067 0.0128 0.0141 0.0039 0.0065 0.0062 0.0149 0.0171 0.0071 0.0082 0.0299 0.0687 0.0480 0.0580 0.0607 0.0572 0.0094 0.0061 0.0035 0.0039 0.0060 PGP(i-13:0/i-22:0) 0.6727 0.5232 0.3809 0.2701 0.5359 0.5559 1.1168 0.8385 0.5286 0.8653 3.9943 3.8765 4.2078 3.8084 3.8502 3.9834 0.7675 0.2572 0.3283 0.3897 0.7363 Phenylephrine 3-O-sulfate 0.0392 0.0323 0.0326 0.0271 0.0244 0.0703 0.0807 0.0861 0.0276 0.0363 0.2865 0.2845 0.2929 0.2923 0.2781 0.2861 0.0387 0.0184 0.0184 0.0247 0.0292 Phenylglyoxylic acid 0.0269 0.0298 0.0240 0.0215 0.0300 0.0353 0.0870 0.0504 0.0344 0.0558 0.2334 0.2101 0.2641 0.2413 0.2456 0.2496 0.0351 0.0165 0.0224 0.0235 0.0334 Phe Trp Ala 0.2551 0.1951 0.1936 0.1566 0.2203 0.2756 0.5859 0.4117 0.2023 0.3128 1.8886 1.7867 2.0801 1.8095 1.9442 1.9046 0.3543 0.1268 0.1404 0.1505 0.3167 Phosphoribosyl-ATP 0.2450 0.2292 0.2051 0.1881 0.2206 0.3061 0.6356 0.4015 0.2433 0.3921 2.1375 1.7375 2.4565 1.7858 1.9556 2.0683 0.2761 0.1634 0.1945 0.1559 0.3176 "PI(15:1(9Z)/22:2(13Z_16Z))" 0.2018 0.1714 0.1190 0.1092 0.1445 0.2344 0.4865 0.3257 0.1869 0.2704 1.4792 1.3740 1.5574 1.3596 1.4168 1.4446 0.2583 0.1399 0.1232 0.1338 0.2254 "PI(15:1(9Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.0372 0.0308 0.0295 0.0232 0.0304 0.0362 0.0634 0.0588 0.0284 0.0381 0.2658 0.2480 0.3058 0.2707 0.2723 0.2838 0.0489 0.0206 0.0204 0.0220 0.0390 PI(16:0/0:0) 3.6160 2.6849 2.3912 1.7860 2.4067 3.5786 6.2914 5.5601 2.8637 4.2452 26.6079 23.6121 26.6206 24.0706 25.8429 25.1170 5.0706 2.8812 1.8453 2.7023 3.0989 PI(16:0/20:0) 0.3690 0.2926 0.3423 0.3450 0.3681 0.3671 0.6248 0.6575 0.3170 0.4636 2.7802 2.8207 3.1279 2.7229 2.6681 2.9655 0.4683 0.2401 0.2436 0.2340 0.3825 "PI(16:0/22:4(7Z_10Z_13Z_16Z))" 22.0137 17.6953 18.1951 16.1402 17.0234 16.5208 48.8579 31.4981 32.4113 41.7335 184.1830 181.1137 197.9484 183.3222 183.6341 189.9556 18.9064 10.1674 43.9517 13.8440 22.7828 PI(18:0/0:0) 19.5194 18.0446 15.5997 13.0223 14.8163 21.6730 22.8673 31.3185 16.8803 26.8293 139.8455 125.4366 140.8517 126.9380 131.4005 133.7506 20.5558 10.8640 11.5454 10.9292 19.2386 PI(18:1(9Z)/16:0) 0.7707 0.4203 0.3969 0.3866 0.4777 0.5231 1.3922 0.9212 0.9032 1.0681 4.6863 5.7094 5.5862 5.7433 5.8419 5.7126 0.8466 0.3986 0.9226 0.5099 0.7979 "PI(18:2(9Z_12Z)/18:2(9Z_12Z))" 3.7535 2.6380 2.3793 2.2166 2.5450 2.7820 7.4677 4.8512 4.0164 5.6820 29.3948 27.8384 31.0122 27.4649 27.4623 29.2903 4.2444 2.5425 5.7016 3.4262 3.7360 "PI(18:3(9Z_12Z_15Z)/22:3(10Z_13Z_16Z))" 0.6250 0.4547 0.4483 0.3990 0.4160 0.4883 0.9243 0.7892 0.6629 1.0028 4.6861 4.5302 5.0578 4.5880 4.6458 4.7786 0.5525 0.2873 1.0581 0.4394 0.6368 "PI(18:4(6Z_9Z_12Z_15Z)/19:0)" 0.4426 0.3123 0.2532 0.2357 0.2985 0.3983 0.8101 0.5464 0.4864 0.5776 3.0223 2.9410 3.1615 3.0008 2.9721 3.0440 0.4724 0.2062 0.3484 0.2425 0.5415 "PI(18:4(6Z_9Z_12Z_15Z)/21:0)" 0.2463 0.2343 0.1725 0.1647 0.1745 0.3387 0.6484 0.3768 0.2878 0.3031 2.1883 1.9901 2.3067 1.8406 1.9805 2.0893 0.3649 0.1920 0.2097 0.1806 0.3447 "PI(18:4(6Z_9Z_12Z_15Z)/22:4(7Z_10Z_13Z_16Z))" 0.1451 0.1411 0.1092 0.0637 0.1111 0.1443 0.2385 0.2540 0.1241 0.2475 0.9995 1.0720 1.1320 1.0165 0.9798 0.9877 0.1590 0.0732 0.0888 0.0688 0.1412 PI(19:0/16:0) 10.4118 9.1879 8.0619 7.6872 7.7472 11.1097 22.5647 16.5722 11.0680 14.4568 80.2027 77.5527 86.8066 76.2790 77.0730 80.6608 11.9498 5.7838 6.1273 6.7874 12.4102 "PI(19:0/20:5(5Z_8Z_11Z_14Z_17Z))" 0.1701 0.1972 0.1222 0.1228 0.1099 0.3335 0.6305 0.3397 0.1577 0.2525 1.4493 1.3940 1.5600 1.3512 1.3387 1.4341 0.2429 0.1398 0.0979 0.1244 0.1830 PI(19:1(9Z)/0:0) 0.1742 0.2324 0.2047 0.1092 0.1758 0.3012 0.5533 0.4649 0.0714 0.2213 1.4998 1.2973 1.5418 1.3691 1.4767 1.4531 0.1960 0.1276 0.0540 0.0734 0.0845 "PI(19:1(9Z)/20:5(5Z_8Z_11Z_14Z_17Z))" 0.0203 0.0177 0.0176 0.0136 0.0164 0.0221 0.0398 0.0352 0.0210 0.0319 0.1409 0.1671 0.1793 0.1598 0.1585 0.1451 0.0291 0.0103 0.0140 0.0176 0.0187 "PI(19:1(9Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.0850 0.1012 0.0625 0.0607 0.0541 0.1338 0.2827 0.1593 0.0733 0.1092 0.6834 0.7183 0.7651 0.5979 0.6703 0.6829 0.1237 0.0638 0.0412 0.0634 0.1005 "PI(20:0/20:3(8Z_11Z_14Z))" 0.2730 0.2088 0.2249 0.1951 0.2070 0.2132 0.7233 0.4530 0.3075 0.5056 2.4897 2.3416 2.6766 2.3458 2.4084 2.4772 0.2364 0.1755 0.5941 0.1608 0.1955 "PI(20:3(8Z_11Z_14Z)/0:0)" 2.8425 3.1985 2.7512 1.7549 2.8341 4.8313 8.2597 7.1254 1.6779 3.3226 23.2726 20.7349 23.5299 21.1383 22.2249 22.1721 3.7100 2.0029 0.9889 1.2978 1.8334 "PI(20:4(5Z_8Z_11Z_14Z)/0:0)" 13.3294 15.9651 12.9475 8.5336 14.0243 22.8172 40.6851 29.3356 9.5865 15.3308 111.5164 99.4634 112.2637 100.8406 106.5992 105.8867 19.3879 7.5848 4.9475 6.7012 12.6494 PI(22:0/15:0) 1.2231 0.9759 1.1040 1.1964 0.9218 1.4196 2.8453 2.1767 1.4419 1.8487 10.0315 9.2297 10.6431 9.2568 9.2744 9.9814 1.4868 0.6528 0.4920 0.7199 1.7018 "PI(22:4(7Z_10Z_13Z_16Z)/14:1(9Z))" 0.2912 0.1721 0.1983 0.2085 0.2259 0.2318 0.4660 0.3729 0.3374 0.4425 2.3181 2.4273 2.5797 2.3593 2.2661 2.3177 0.5116 0.2278 0.3343 0.3712 0.3639 "PI(22:4(7Z_10Z_13Z_16Z)/20:5(5Z_8Z_11Z_14Z_17Z))" 0.0355 0.0330 0.0297 0.0297 0.0420 0.0503 0.1045 0.0550 0.0416 0.0561 0.4608 0.4361 0.4124 0.3032 0.4331 0.4465 0.0609 0.0227 0.0246 0.0279 0.0532 "PI(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/20:4(5Z_8Z_11Z_14Z))" 0.0362 0.0355 0.0342 0.0277 0.0299 0.0844 0.0981 0.0653 0.0322 0.0562 0.2900 0.2912 0.3336 0.2645 0.2586 0.3201 0.0596 0.0289 0.0205 0.0253 0.0433 PIM1(16:0/14:0) 0.3066 0.2313 0.2511 0.2464 0.2341 0.3000 0.5973 0.4696 0.2970 0.3449 2.2685 2.2068 2.4538 2.1725 2.1323 2.2611 0.3860 0.1963 0.1699 0.1608 0.4195 PIM1(17:0/16:0) 0.0536 0.0483 0.0570 0.0236 0.0435 0.0316 0.0486 0.1045 0.0443 0.0807 0.3125 0.2762 0.3141 0.3082 0.3361 0.3145 0.0336 0.0196 0.0375 0.0197 0.0263 "PIM1(17:0/16:2(9Z_12Z))" 0.0298 0.0213 0.0243 0.0188 0.0221 0.0301 0.0873 0.0471 0.0287 0.0444 0.2767 0.2412 0.2692 0.2512 0.2387 0.2607 0.0380 0.0190 0.0278 0.0219 0.0320 "PIM1(19:2(9Z_12Z)/18:1(9Z))" 0.0665 0.0896 0.1200 0.0573 0.1256 0.0935 0.1682 0.2061 0.0941 0.1577 0.8513 0.6660 0.8236 0.6982 0.7395 0.7753 0.1788 0.0804 0.0532 0.0656 0.1004 PIM2(16:0/16:0) 0.0227 0.0206 0.0177 0.0144 0.0209 0.0228 0.0546 0.0352 0.0233 0.0313 0.1819 0.1681 0.1870 0.1671 0.1778 0.1792 0.0351 0.0152 0.0158 0.0182 0.0253 PIM2(17:0/16:0) 0.1719 0.1581 0.1310 0.1093 0.1426 0.2387 0.4222 0.2581 0.1347 0.2007 1.3428 1.1575 1.3596 1.0803 1.1081 1.2780 0.2315 0.0807 0.0642 0.0977 0.1691 "PIM2(18:0/16:2(9Z_12Z))" 0.0937 0.0804 0.0874 0.0547 0.0955 0.1050 0.2018 0.1631 0.0655 0.1060 0.7373 0.6825 0.7040 0.6202 0.6096 0.6739 0.1418 0.0573 0.0348 0.0569 0.0787 "PIM2(18:1(9Z)/16:2(9Z_12Z))" 0.0385 0.0411 0.0392 0.0209 0.0376 0.0477 0.0823 0.0717 0.0266 0.0500 0.3009 0.2634 0.3116 0.3008 0.2944 0.3084 0.0539 0.0267 0.0164 0.0291 0.0383 "PI(O-16:0/22:4(7Z_10Z_13Z_16Z))" 0.1935 0.1608 0.1358 0.1393 0.1461 0.1871 0.3700 0.2798 0.1826 0.2957 1.5269 1.3933 1.6210 1.4213 1.4035 1.5597 0.2660 0.0967 0.1657 0.1623 0.2645 PI(O-18:0/14:0) 1.3222 1.1195 0.9223 0.7703 1.1135 1.2070 2.5372 2.0598 1.1238 2.0195 9.3276 8.7987 9.8654 8.6727 8.6477 9.0858 1.5346 0.6957 0.6474 0.8839 1.6140 "PI(O-18:0/17:2(9Z_12Z))" 0.7152 0.5475 0.3664 0.2904 0.5117 0.5035 0.9547 0.7850 0.4673 0.7481 3.9325 3.9628 4.3272 3.8404 3.7894 4.0768 0.8014 0.2693 0.2988 0.4289 0.6316 "PIP(18:0/18:2(9Z_12Z))" 0.0262 0.0233 0.0179 0.0152 0.0202 0.0244 0.0569 0.0380 0.0196 0.0318 0.1715 0.1801 0.2204 0.1879 0.1507 0.1809 0.0321 0.0123 0.0146 0.0185 0.0249 "PIP(18:3(6Z_9Z_12Z)/18:1(11Z))" 0.0975 0.0774 0.0735 0.0773 0.0711 0.1025 0.1893 0.1467 0.0916 0.1163 0.7329 0.6647 0.7594 0.6657 0.6583 0.6941 0.1140 0.0613 0.0554 0.0500 0.1158 "PI(P-20:0/22:4(7Z_10Z_13Z_16Z))" 0.1969 0.1926 0.2055 0.1832 0.1592 0.2179 0.5378 0.3742 0.2448 0.3949 2.0986 1.9836 2.2671 1.9444 1.9490 2.1000 0.2357 0.1360 0.2630 0.1467 0.2428 "PI(P-20:0/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.0446 0.0377 0.0445 0.0322 0.0343 0.0499 0.1529 0.0750 0.0443 0.0576 0.3888 0.3545 0.4047 0.3488 0.3194 0.4128 0.0608 0.0294 0.0327 0.0430 0.0467 PIP(20:1(11Z)/18:1(9Z)) 0.0822 0.0812 0.0764 0.0569 0.0619 0.0783 0.1944 0.1445 0.0765 0.1277 0.5873 0.6286 0.6833 0.5811 0.6752 0.6764 0.0805 0.0604 0.0394 0.0606 0.0860 Pipercyclobutanamide A 0.5560 0.3914 0.4685 0.3105 0.4898 0.6541 1.0984 0.9153 0.4326 0.6451 3.9738 3.7568 4.1294 3.8102 3.9318 3.9773 0.9347 0.3745 0.2963 0.3723 0.6078 Pitheduloside F 0.0526 0.0362 0.0374 0.0371 0.0349 0.0500 0.0990 0.0756 0.0473 0.0585 0.3250 0.3479 0.3843 0.3500 0.3366 0.3570 0.0596 0.0317 0.0275 0.0247 0.0618 Prolyl-Glutamate 0.0138 0.0145 0.0130 0.0110 0.0131 0.0172 0.0427 0.0254 0.0142 0.0210 0.1318 0.1113 0.1474 0.1137 0.1150 0.1228 0.0184 0.0089 0.0098 0.0113 0.0176 Prostaglandin E2-PEG11-biotin 0.2437 0.2022 0.1946 0.1544 0.1712 0.2587 0.5105 0.3307 0.2806 0.3694 1.9101 1.7847 1.9305 1.7566 1.6512 1.8703 0.2613 0.1262 0.1874 0.1633 0.2374 PS(15:0/22:1(13Z)) 6.6775 5.9820 4.5816 4.2119 4.8526 8.4357 15.7929 10.9737 7.3392 8.2868 53.7572 50.7615 58.0518 50.2208 50.4303 53.3261 8.4840 4.5956 4.0387 4.8066 7.6297 PS(15:0/24:1(15Z)) 4.7996 4.6367 4.1293 3.7546 3.8048 5.5284 11.3593 8.0162 4.6671 6.0581 39.5849 37.4219 42.6903 36.5908 37.1214 39.1846 6.3704 3.6091 2.5195 3.7720 5.9506 PS(17:1(9Z)/22:1(11Z)) 6.1790 6.5430 5.0586 4.8504 4.6299 7.7285 16.4407 11.4095 5.7509 9.1278 51.2761 48.6802 55.5537 48.2025 48.2762 51.2154 7.7928 4.3708 3.2105 4.9059 6.6403 "PS(17:1(9Z)/22:2(13Z_16Z))" 13.9651 13.9598 11.3231 10.2664 10.7682 16.0857 33.4487 22.1935 14.1760 18.1723 115.0575 110.1012 123.2367 108.9693 109.5149 114.3299 18.5497 8.8286 8.3121 10.6153 19.1096 PS(18:0/19:0)[U] 3.7804 3.7780 2.6287 2.0570 3.0021 4.4301 9.2008 7.0230 3.2368 5.0379 29.8859 28.2813 32.2499 27.6518 27.8244 29.6373 4.5304 3.0766 2.0251 2.9353 2.9786 "PS(18:0/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 1.4745 0.8424 0.9150 0.7903 0.9556 1.0244 2.7102 1.7802 1.8166 1.9742 8.9073 10.3027 10.1530 10.7879 10.9045 10.7449 1.5406 0.6847 1.1663 0.9569 1.6148 "PS(18:2(9Z_12Z)/0:0)" 0.4079 0.3228 0.3682 0.2423 0.3593 0.3819 0.6610 0.6201 0.4226 0.5268 3.2302 2.9138 3.2349 3.0014 3.0885 3.0666 0.5745 0.2904 0.3275 0.3268 0.4639 "PS(18:2(9Z_12Z)/18:2(9Z_12Z))[U]" 0.2339 0.1689 0.1140 0.1118 0.1400 0.1939 0.3673 0.2312 0.2523 0.2867 1.3264 1.7445 1.6040 1.7679 1.7347 1.7553 0.2844 0.1312 0.2135 0.2152 0.3836 "PS(20:2(11Z_14Z)/0:0)" 0.9071 0.7497 0.7880 0.5031 0.6798 0.7415 1.2622 1.4682 0.8535 1.2536 6.2116 5.6546 6.3999 5.7145 6.1378 6.0809 0.8383 0.4285 0.6649 0.4599 0.6948 "PS(20:2(11Z_14Z)/21:0)" 2.4843 2.5380 2.2868 2.3730 2.0938 2.6196 6.5540 4.7149 2.5449 4.2019 20.7568 19.7232 22.4432 19.5268 19.4721 20.7135 2.8261 1.5610 1.2967 1.7384 2.5418 "PS(20:3(8Z_11Z_14Z)/0:0)" 0.6692 0.7082 0.7426 0.4502 0.6937 0.7000 1.4627 1.3013 0.5740 0.8681 5.5779 5.1946 5.9218 5.2995 5.6855 5.5665 1.0067 0.5012 0.3763 0.4898 0.6925 "PS(20:3(8Z_11Z_14Z)/21:0)" 5.2023 5.5912 4.3239 4.5536 3.9487 6.1007 14.2441 8.7462 5.1810 7.6395 43.1947 40.6578 46.4340 40.1737 40.4980 42.8304 6.4886 2.8734 2.3571 3.9327 7.1081 PS(21:0/0:0) 0.2189 0.2088 0.1750 0.1497 0.1731 0.2429 0.2674 0.3588 0.1874 0.3040 1.5744 1.3922 1.6445 1.4235 1.5374 1.5242 0.2408 0.1214 0.1317 0.1259 0.2191 "PS(22:4(7Z_10Z_13Z_16Z)/17:2(9Z_12Z))" 1.3970 1.1616 0.9705 0.5769 1.1617 1.0586 1.8063 1.8407 0.7834 1.5148 7.9165 7.4887 8.2875 7.4028 7.5034 7.8599 1.4680 0.5389 0.4753 0.7443 1.1393 "PS(22:4(7Z_10Z_13Z_16Z)/19:0)" 1.5561 1.2098 1.3361 1.1004 1.1668 1.2457 3.7175 2.6134 1.8903 2.8718 13.5701 12.8461 14.4277 12.9957 13.0619 13.5673 1.3169 0.9196 2.8549 0.9159 1.1730 "PS(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/15:0)" 0.0327 0.0178 0.0174 0.0228 0.0277 0.0265 0.0431 0.0331 0.0363 0.0509 0.3642 0.2101 0.3516 0.1980 0.2005 0.2635 0.0318 0.0162 0.0575 0.0324 0.0430 "PS(DiMe(13_5)/DiMe(11_3))" 0.0479 0.0516 0.0399 0.0377 0.0378 0.0727 0.1688 0.0959 0.0549 0.0982 0.4883 0.4850 0.5357 0.4371 0.4146 0.5053 0.0604 0.0388 0.0440 0.0449 0.0476 "PS(MonoMe(13_5)/DiMe(13_5))" 0.1460 0.1364 0.1553 0.0648 0.1062 0.0867 0.0870 0.2730 0.1212 0.2144 0.8367 0.7251 0.8772 0.7535 0.7844 0.8537 0.0931 0.0506 0.0960 0.0471 0.0646 "PS(O-18:0/20:4(5Z_8Z_11Z_14Z))" 0.8799 0.7316 0.6410 0.5947 0.7512 0.7553 1.6563 1.4466 0.7470 1.4374 6.2984 6.0283 6.7709 5.8866 5.9026 6.3232 0.9594 0.4862 0.4784 0.5612 0.8941 Pyridoxal 5^-phosphate 0.0203 0.0150 0.0152 0.0129 0.0152 0.0223 0.0376 0.0301 0.0190 0.0257 0.1653 0.1236 0.1638 0.1348 0.1467 0.1496 0.0247 0.0105 0.0141 0.0144 0.0235 Retinoyl b-glucuronide 0.0960 0.1184 0.1065 0.0469 0.0787 0.1019 0.2066 0.1996 0.0750 0.0974 0.6944 0.6140 0.7619 0.6158 0.6331 0.6680 0.0908 0.0469 0.0406 0.0491 0.0768 S-(2-Chloroacetyl)glutathione 0.0285 0.0184 0.0251 0.0192 0.0245 0.0339 0.0447 0.0351 0.0349 0.0296 0.1999 0.2037 0.2038 0.2012 0.1993 0.2226 0.0410 0.0163 0.0214 0.0323 0.0348 Ser Ser Cys 0.0214 0.0100 0.0112 0.0112 0.0141 0.0213 0.0329 0.0314 0.0168 0.0216 0.1528 0.1212 0.1474 0.1282 0.1160 0.1376 0.0283 0.0136 0.0090 0.0142 0.0183 Ser-Trp-OH 0.0143 0.0110 0.0108 0.0104 0.0122 0.0182 0.0309 0.0236 0.0110 0.0190 0.1196 0.0970 0.1325 0.1061 0.1120 0.1190 0.0243 0.0091 0.0087 0.0112 0.0184 Serylmethionine 0.0048 0.0040 0.0049 0.0041 0.0042 0.0062 0.0137 0.0103 0.0052 0.0079 0.0528 0.0325 0.0433 0.0378 0.0406 0.0421 0.0071 0.0029 0.0030 0.0042 0.0064 SM(d16:1/17:0) 0.3648 0.3873 0.3595 0.3121 0.3060 0.3828 0.4410 0.6737 0.4959 1.0453 3.6426 3.5908 3.9282 3.5306 3.4982 3.6385 0.3537 0.1718 0.4516 0.2996 0.4981 SM(d16:1/23:0) 0.0837 0.0807 0.0735 0.0652 0.0714 0.1210 0.2128 0.1512 0.0854 0.1217 0.7306 0.6558 0.7123 0.6079 0.6850 0.6897 0.1240 0.0589 0.0524 0.0712 0.1036 SQDG(16:0/16:0) 1.0839 0.8667 0.7417 0.5897 0.8764 1.0919 2.1031 1.6919 0.8843 1.4653 7.5448 7.3750 8.2813 7.2953 7.2240 7.5289 1.3832 0.6107 0.5092 0.7297 1.3806 Statil 0.1443 0.1787 0.1116 0.0884 0.1179 0.1559 0.2889 0.2568 0.1741 0.1717 0.9037 1.3005 1.1506 1.5975 1.0348 1.4284 0.1893 0.1228 0.0979 0.0810 0.1666 Succinyl sulfathiazole 0.0142 0.0129 0.0109 0.0094 0.0133 0.0153 0.0344 0.0263 0.0172 0.0180 0.1083 0.1154 0.1158 0.1208 0.1050 0.1158 0.0181 0.0106 0.0115 0.0104 0.0156 Taurine 1.1090 1.0515 1.3247 0.8300 1.0164 1.8128 2.7335 1.4000 1.1263 1.2892 9.9160 8.6108 9.7296 8.8464 9.2321 9.3139 1.6750 0.7504 1.1947 1.0155 1.1947 Taurolithocholic acid 3-glucuronide 0.1763 0.1752 0.1894 0.1327 0.1810 0.2202 0.4670 0.3874 0.1450 0.2547 1.5466 1.4248 1.4706 1.4072 1.3817 1.4327 0.2270 0.1193 0.0960 0.1061 0.1149 Tauropine;N2-(D-1-Carboxyethyl)taurine 0.0065 0.0055 0.0046 0.0043 0.0044 0.0062 0.0120 0.0105 0.0063 0.0080 0.0541 0.0392 0.0523 0.0449 0.0495 0.0553 0.0079 0.0037 0.0051 0.0042 0.0071 "TG(18:3(9Z_12Z_15Z)/24:0/18:3(9Z_12Z_15Z))" 0.0666 0.0658 0.0467 0.0456 0.0563 0.0743 0.1755 0.1142 0.0625 0.0928 0.5162 0.5078 0.5798 0.5227 0.5288 0.5614 0.0923 0.0458 0.0416 0.0495 0.0746 "TG(19:0/22:5(7Z_10Z_13Z_16Z_19Z)/22:5(7Z_10Z_13Z_16Z_19Z))[iso3]" 0.0364 0.0349 0.0266 0.0248 0.0313 0.0432 0.0953 0.0587 0.0345 0.0455 0.2899 0.2688 0.3210 0.2762 0.2442 0.2556 0.0458 0.0217 0.0213 0.0251 0.0398 "TG(20:0/18:2(9Z_12Z)/20:3n6)" 0.0565 0.0475 0.0376 0.0376 0.0413 0.0590 0.1446 0.0868 0.0498 0.0619 0.3989 0.3626 0.4518 0.3982 0.3643 0.4029 0.0695 0.0326 0.0328 0.0387 0.0554 "TG(20:1(11Z)/o-18:0/20:4(5Z_8Z_11Z_14Z))" 0.0609 0.0565 0.0496 0.0432 0.0493 0.0730 0.1542 0.1043 0.0571 0.0822 0.4894 0.4461 0.4829 0.4350 0.4699 0.4816 0.0806 0.0406 0.0334 0.0434 0.0666 "TG(20:4(5Z_8Z_11Z_14Z)/22:1(13Z)/20:4(5Z_8Z_11Z_14Z))" 0.0490 0.0506 0.0417 0.0368 0.0416 0.0578 0.1335 0.0862 0.0498 0.0748 0.3906 0.3918 0.4006 0.3975 0.4108 0.3895 0.0745 0.0327 0.0305 0.0368 0.0618 "TG(20:5(5Z_8Z_11Z_14Z_17Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.0451 0.0574 0.0629 0.0290 0.0392 0.0530 0.0893 0.1143 0.0381 0.0596 0.3361 0.3307 0.3640 0.3181 0.3627 0.3285 0.0485 0.0285 0.0159 0.0183 0.0353 TG(22:0/o-18:0/22:0) 0.0287 0.0249 0.0229 0.0192 0.0220 0.0358 0.0560 0.0428 0.0274 0.0342 0.2188 0.2025 0.2184 0.1989 0.2287 0.2095 0.0361 0.0189 0.0158 0.0196 0.0365 TG(22:1(13Z)/15:0/o-18:0) 0.0586 0.0516 0.0439 0.0392 0.0469 0.0686 0.1490 0.0914 0.0536 0.0764 0.4221 0.4578 0.4772 0.4403 0.4399 0.4313 0.0713 0.0347 0.0330 0.0425 0.0605 "TG(22:4(7Z_10Z_13Z_16Z)/24:1(15Z)/22:4(7Z_10Z_13Z_16Z))" 0.0528 0.0441 0.0374 0.0329 0.0361 0.0559 0.1020 0.0687 0.0392 0.0602 0.3521 0.3194 0.3777 0.3384 0.3447 0.3329 0.0705 0.0343 0.0296 0.0345 0.0509 "TG(22:5(4Z_7Z_10Z_13Z_16Z)/20:3n6/o-18:0)" 0.0342 0.0333 0.0274 0.0237 0.0298 0.0401 0.0817 0.0559 0.0321 0.0476 0.2572 0.2493 0.2806 0.2415 0.2663 0.2591 0.0484 0.0219 0.0193 0.0260 0.0398 "TG(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/24:1(15Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.0446 0.0382 0.0313 0.0270 0.0320 0.0466 0.1012 0.0642 0.0376 0.0531 0.3156 0.2916 0.3474 0.2682 0.3030 0.2940 0.0597 0.0296 0.0268 0.0293 0.0478 TG(24:0/20:1(11Z)/24:0) 0.0357 0.0329 0.0322 0.0245 0.0297 0.0407 0.0944 0.0537 0.0341 0.0489 0.2164 0.2894 0.3124 0.2694 0.2597 0.2762 0.0391 0.0218 0.0235 0.0249 0.0404 Thr Arg Glu 0.0045 0.0033 0.0029 0.0026 0.0032 0.0041 0.0098 0.0057 0.0037 0.0045 0.0311 0.0259 0.0276 0.0269 0.0267 0.0319 0.0047 0.0021 0.0025 0.0027 0.0043 Thr Gly Gly 0.0307 0.0368 0.0465 0.0378 0.0361 0.0763 0.1378 0.0774 0.0363 0.0360 0.3569 0.2929 0.3557 0.3192 0.3157 0.3273 0.0563 0.0257 0.0307 0.0329 0.0267 trans-Aconitic acid 0.0867 0.0738 0.0773 0.0627 0.0683 0.1199 0.2172 0.1388 0.0754 0.1164 0.7111 0.7291 0.9260 0.7288 0.6658 0.7875 0.0917 0.0542 0.0467 0.0745 0.0981 Trp Pro Pro 0.2775 0.2467 0.2249 0.1705 0.2232 0.2990 0.6265 0.4614 0.2589 0.3684 2.2408 2.0390 2.3015 2.0438 2.2510 2.1646 0.3804 0.1623 0.1791 0.2026 0.3507 Trp Trp Ile 0.0356 0.0268 0.0274 0.0223 0.0244 0.0286 0.0461 0.0561 0.0343 0.0530 0.2271 0.2001 0.2466 0.1951 0.2275 0.2591 0.0318 0.0133 0.0280 0.0193 0.0294 Trp Trp Trp 0.0108 0.0063 0.0071 0.0052 0.0083 0.0086 0.0479 0.0165 0.0065 0.0085 0.0767 0.0635 0.0954 0.0649 0.0669 0.0898 0.0114 0.0044 0.0043 0.0031 0.0061 Tumonoic Acid H 0.2100 0.2051 0.1807 0.1222 0.1682 0.2532 0.5354 0.3438 0.2061 0.2854 1.6513 1.4895 1.6818 1.5026 1.3948 1.6424 0.2547 0.1213 0.1268 0.1394 0.1825 Tyramine glucuronide 0.1127 0.0466 0.0369 0.0567 0.0558 0.1286 0.0953 0.1280 0.1200 0.1310 0.7057 0.7309 0.7580 0.7603 0.7288 0.7824 0.2059 0.1069 0.0231 0.1106 0.0859 Tyramine-O-sulfate 0.0132 0.0101 0.0140 0.0096 0.0137 0.0155 0.0259 0.0178 0.0149 0.0172 0.1289 0.0999 0.1305 0.0994 0.0949 0.1168 0.0239 0.0081 0.0135 0.0107 0.0163 Tyr Gln Pro 0.0043 0.0041 0.0038 0.0031 0.0034 0.0054 0.0111 0.0072 0.0035 0.0050 0.0436 0.0360 0.0431 0.0343 0.0313 0.0372 0.0060 0.0022 0.0025 0.0033 0.0051 Tyr Ile Gln 0.0103 0.0082 0.0081 0.0074 0.0068 0.0118 0.0574 0.0170 0.0405 0.0143 0.1112 0.0963 0.1016 0.0950 0.0914 0.1287 0.0146 0.0061 0.0111 0.0114 0.0170 Tyr Trp Arg 0.0349 0.0417 0.0775 0.0368 0.0700 0.0747 0.1118 0.1219 0.0547 0.0922 0.4956 0.3887 0.4601 0.3971 0.3809 0.4414 0.0748 0.0287 0.0330 0.0341 0.0376 Tyr Tyr Thr 0.0235 0.0223 0.0191 0.0179 0.0209 0.0307 0.0642 0.0368 0.0174 0.0294 0.2091 0.1865 0.1981 0.1783 0.2085 0.2003 0.0323 0.0156 0.0150 0.0165 0.0249 UDP-6-sulfoquinovose 0.2547 0.3294 0.2082 0.2109 0.2395 0.3477 0.7174 0.4590 0.3072 0.3599 2.3836 1.9949 2.7923 2.3505 2.3729 2.6826 0.3232 0.1870 0.1758 0.2138 0.2997 UDP-L-Ara4O;UDP-4^^-ketopentose;Uridine 5^-diphospho-beta-(L-threo-pentapyranosyl-4^^-ulose);UDP-beta-L-threo-pentapyranos-4-ulose;UDP-4-keto-D-xylose 0.1317 0.1418 0.0976 0.0904 0.1675 0.1297 0.3272 0.1828 0.1773 0.1760 0.9939 1.1001 1.8849 0.8333 1.0396 1.0376 0.2223 0.0770 0.0888 0.1107 0.1466 UDP-N-acetyl-3-(1-carboxyvinyl)-D-glucosamine;UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine;UDP-N-acetylglucosamine-3-O-pyruvateether;UDP-N-acetylglucosamine enolpyruvate;UDP-N-acetyl-3-O-(1-carboxyvinyl)-alpha-D-glucosamine 0.0152 0.0134 0.0122 0.0093 0.0114 0.0187 0.0444 0.0251 0.0127 0.0187 0.1064 0.1225 0.1209 0.1208 0.1233 0.1221 0.0195 0.0092 0.0086 0.0100 0.0173 UDP-N-acetyl-D-galactosamine 4-sulfate 0.0581 0.0526 0.0439 0.0396 0.0452 0.0597 0.1174 0.0924 0.0547 0.0759 0.4822 0.3317 0.4649 0.4104 0.3881 0.4214 0.0678 0.0375 0.0381 0.0399 0.0647 UDP-N-acetylmuramoyl-L-alanyl-D-glutamate;UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-glutamate 0.0144 0.0108 0.0097 0.0095 0.0110 0.0152 0.0308 0.0249 0.0134 0.0186 0.1171 0.0990 0.1236 0.0945 0.1002 0.1044 0.0182 0.0090 0.0104 0.0113 0.0160 Uridine diphosphate glucuronic acid 0.3116 0.3489 0.2678 0.2408 0.2583 0.4022 0.8431 0.4959 0.3350 0.4458 2.8696 2.7128 2.7402 2.5074 2.4610 2.2207 0.4409 0.2048 0.1783 0.2437 0.3559 Uridine triphosphate 0.0705 0.0588 0.0571 0.0443 0.0542 0.0748 0.1514 0.0991 0.0677 0.0954 0.5720 0.4691 0.5628 0.5010 0.5216 0.5368 0.0799 0.0429 0.0512 0.0556 0.0786 Val-His-OH 0.0161 0.0126 0.0110 0.0094 0.0113 0.0143 0.0290 0.0264 0.0132 0.0194 0.1042 0.1061 0.1248 0.0949 0.1368 0.1094 0.0217 0.0071 0.0085 0.0093 0.0179 Vanillic acid 4-sulfate 0.2176 0.2222 0.1758 0.1522 0.1566 0.2706 0.5501 0.3615 0.1746 0.3362 2.0152 1.3458 2.0660 1.6087 1.3534 2.0013 0.2393 0.1279 0.1464 0.1591 0.2527 Withaperuvin C 0.1049 0.0821 0.0920 0.0643 0.0899 0.1053 0.1717 0.1685 0.1137 0.1485 0.8362 0.7883 0.8514 0.7317 0.8121 0.7918 0.1467 0.0729 0.0850 0.0825 0.1254 Yakuchinone A;Yakuchinone-A 1.3985 1.3067 1.1082 0.9844 1.0581 1.6667 3.5078 2.3512 1.4855 2.0717 11.3546 10.9231 12.0703 10.9984 10.9693 11.4555 1.8154 0.9209 0.9919 1.0158 1.6273 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 "(14-{3,4,5,11,16,17,18-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.0²,?]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0?,¹?.0?,¹¹]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl)oxidanesulfonic acid" 131836099 9.61 899.0068 Arg Lys His 7.37 474.2371 Arg Trp Ala 4.27 430.2174 Asn-Abu-OH 0.58 324.0867 Asn-Asp-OH 0.73 354.0604 Asn Lys Tyr 1.86 458.1804 "CL(1'-[18:2(9Z,12Z)/0:0],3'-[18:2(9Z,12Z)/0:0])" 10.79 923.4981 CL(8:0/10:0/12:0/12:0) 131824103 1.17 1079.6033 CL(8:0/10:0/13:0/13:0) 131824166 1.76 1071.6425 "CL(8:0/8:0/11:0/18:2(9Z,11Z))" 131823493 1.68 1081.6448 CL(8:0/8:0/12:0/12:0) 131823508 1.21 1015.5834 CL(8:0/8:0/8:0/15:0) 131823416 0.99 1001.5648 CoA(26:0(3OH[S])) 8.25 1160.4895 Cyananin 366721 9.53 378.9889 Cyclolinopeptide A 131752420 1.16 1038.6491 Cyclolinopeptide H 6398540 7.35 1080.5013 Cyclolinopeptide I 636981 8.24 1066.4971 Cysteineglutathione disulfide 53477713 0.53 425.0807 Cytidine 2'-phosphate 53481031 0.66 322.0433 delta5-Demissine 131751363 7.99 1014.5365 Deoxyadenosine triphosphate 15993 C00131 9.63 489.9983 DG(20:1n9/0:0/18:2n6) 131801924 8.35 695.5427 "DG(21:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2]" 7.44 747.5631 "DG(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)[iso2]" 6.84 745.5527 dGDP 439220 C00361 9.61 461.9967 DHAP(6:0) 53481026 0.54 267.065 Diadenosine pentaphosphate 53477724 2.82 915.0093 Dihydrodaidzin 10341941 2.73 453.0976 Dihyroxy-1H-indole glucuronide I 124202061 0.57 360.0497 DL-Glyceraldehyde 2-Phosphate 9.65 168.9902 D-Ribose 1-diphosphate 440963 C06248 0.25 292.9853 dTDP 164628 C00363 2.82 401.0155 D-threonic acid 0.58 135.0287 D-Xylose-5-phosphate 441187 C06814 2.82 264.9896 enantio-PAF C-16 1.65 558.329 Fe-coproporphyrin III;Coproheme III C21284 1.47 707.1836 Fe-enterobactin;Fe-enterochlin C06230 9.57 754.0009 Fructosamine 20484 0.53 214.0478 Galacturonic acid 0.7 229.0103 Galß1-4GlcNAcß-Sp 0.5 487.1407 gamma-Glutamyl-Se-methylselenocysteine;5-L-Glutamyl-Se-methylselenocysteine 49787003 C05695 9.61 346.9915 Gangleoidin Acetate 9.61 488.9943 Ganglioside GA2 (d18:1/12:0) 22833614 1.64 1007.6241 Ganglioside GA2 (d18:1/18:0) 22833616 1.64 1091.7219 Garcinia acid 123908 0.5 242.9909 Glisoxepide 32778 2.73 448.1683 Gln Gln His 2.72 446.1568 Gly-Ala-OH 0.65 289.0234 "Glycerol 1,2-cyclic phosphate;1,3,2-Dioxaphospholane-4-methanol" 440171 C03947 9.53 152.9973 Gly Cys Ser 0.46 264.0682 Guanosine diphosphate 8977 C00035 9.63 477.997 Guanosine hexaphosphate adenosine 16038493 10.06 1046.9449 Guanosine pentaphosphate adenosine 6852180 2.82 931.0071 Guanosine tetraphosphate adenosine 10771862 2.84 887.0093 Gulonic acid 0.59 195.0495 Hexacosanoyl-CoA 8.24 1180.4779 Isoferulic acid 3-sulfate 71749556 0.58 273.0079 Isorhamnetin 5281654 C10084 0.58 351.0273 Isorhamnetin 3-glucuronide-7-sulfate 0.47 571.0391 Isorhamnetin 3-O-[b-D-xylopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 76021799 1.19 755.1976 Leu Cys Ser 0.94 320.1283 L-Glutamic acid 5-phosphate 193475 C03287 9.64 261.9905 Lipomycin;alpha-Lipomycin C15842 1.71 586.2984 LTC4 5280493 C02166 1.21 624.2929 L-threo-3-Methylmalate 440889 C06029 0.21 183.0061 Lys Lys Ile 1.34 422.2561 LysoPA(i-19:0/0:0) 17786797 3.41 451.2866 LysoPA(i-20:0/0:0) 17786813 0.98 501.2787 LysoPC(22:1(13Z)) 53480471 1.66 612.3763 "LysoPE(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z))" 53480948 0.91 552.3096 Lys-Trp-OH 2.01 439.1652 Malyl-CoA 440302 0.56 918.0988 Megalomicin B C11986 7.89 953.5314 Menazon 6543 C19006 2.84 315.9865 "Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside" 78407221 4.26 685.0749 Methyl 2-(methylthio)acetate 85522 9.54 154.9949 Methylcysteine 7058174 2.77 134.0269 Met-Trp-OH 2.72 442.1096 "MG(0:0/20:4(5Z,8Z,11Z,14Z)/0:0)" 5282280 C13856 10.99 377.2706 "MG(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0)" 131801685 1.3 479.2936 "MGDG(18:2(9Z,12Z)/18:2(9Z,12Z))" 7.5 813.5298 M(IP)2C(d18:0/16:0) 0.96 1184.6154 N-(2'-(4-benzenesulfonamide)-ethyl) arachidonoyl amine 5.57 485.2822 N2-Succinyl-L-glutamic acid 5-semialdehyde 440848 C05932 0.43 230.0656 "N5,N10-Methenyltetrahydrofolic acid" 0.52 490.1284 N-Acetyl-8-O-methyl-Neuraminic acid 0.6 358.0885 N-Acetylaspartylglutamylglutamate;N-Acetyl-L-aspartyl-L-glutamyl-L-glutamate;NAAG2 C20776 0.54 432.1221 N-Acetyl-D-galactosamine 1-phosphate 22833661 0.67 300.0468 "N-Acetylgalactosamine 4,6-disulfate" 22833549 9.59 379.993 N-Arachidonoyl tyrosine 1.45 466.3008 NeuAcalpha2-3Galbeta-Cer(d18:1/18:0) 1.18 1053.6571 NeuAcalpha2-3Galbeta-Cer(d18:1/24:1(15Z)) 10.06 1099.7564 Neuromedin B 53481579 8.25 1166.5057 Neuromedin B (4-10) 53481578 1.87 882.3565 Neuromedin N (1-4) 53481582 1.06 503.2918 N-palmitoyl tyrosine 6710112 1.24 454.2726 omega-COOH-tetranor-LTE3 73665 C11182 0.68 410.0008 Oxalosuccinic acid 972 C05379 10.25 189.0058 PA(15:1(9Z)/0:0) 1.51 393.2065 "PA(18:3(6Z,9Z,12Z)/15:0)" 52928961 2.02 691.4174 PA(20:0/a-17:0) 131822287 7.39 753.5224 "PA(20:3(5Z,8Z,11Z)/14:0)" 131821985 7.3 669.4511 "PA(22:1(13Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 131822087 7.33 837.5282 "PA(22:2(13Z,16Z)/16:1(9Z))" 52929355 7.3 761.4928 "PA(22:2(13Z,16Z)/18:0)" 52929359 7.52 791.5364 "PA(22:2(13Z,16Z)/22:4(7Z,10Z,13Z,16Z))" 52929377 7.71 803.5597 "PA(22:4(7Z,10Z,13Z,16Z)/16:0)" 52929385 6.87 759.478 "PA(22:5(4Z,7Z,10Z,13Z,16Z)/22:0)" 131822124 7.92 805.5753 "PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/24:1(15Z))" 131822165 7.78 829.5743 "PA(24:1(15Z)/22:5(4Z,7Z,10Z,13Z,16Z))" 131822214 8.01 831.5904 PA(a-25:0/i-24:0) 131822430 9 921.7072 Pantetheine 4'-phosphate 987 0.6 357.0897 Parapyruvate;4-Hydroxy-4-methyl-2-oxoglutarate 440249 C06033 0.7 211.001 PC(13:0/0:0)[U] 1.23 452.2776 PC(15:0/0:0)[S] 1.15 480.3085 PC(16:0/3:1(2E)) 1.15 584.317 PC(16:0/8:1(COOH-OH))1-palmitoyl-2-(5-hydroxy-8-oxo-oct-6-ene-dioyl)-sn-glycero-3-phosphocholineHOdiA-PC 2.51 664.3801 PC(16:1(9Z)/0:0)[U] 1.46 492.3139 "PC(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 24778983 7.3 864.5285 "PC(18:3(9Z,12Z,15Z)/16:1(9Z))" 52922835 7.43 752.5206 "PC(20:4(5Z,8Z,11Z,14Z)/0:0)" 24779476 0.94 578.2974 "PC(22:5(4Z,7Z,10Z,13Z,16Z)/P-18:1(11Z))" 53479337 7.64 852.5671 "PC(22:5(7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z))" 53479389 7.94 880.5913 PC(26:0/26:0)[U] 2.87 1012.8629 "PC(8:2(2E,4E)/8:2(2E,4E))" 1.28 536.2232 "PC(MonoMe(9,5)/DiMe(11,5))" 131770135 8.09 915.5753 PC(O-14:0/2:0)[U] 1.35 494.3206 PC(O-14:1(1E)/0:0) 5.57 486.278 PC(O-15:0/2:0)[U] 1.64 508.3398 PC(O-18:0/O-2:1(1E)) 1.65 570.3658 PC(O-18:1(9E)/0:0)[S] 1.17 542.3343 "PE(15:0/18:4(6Z,9Z,12Z,15Z))" 52924165 10.31 696.4582 PE(16:0/18:1(9Z))-15-isoLG pyrrole 1.63 1032.7193 PE(16:1(9Z)/22:1(13Z)) 53479600 7.88 806.5426 PE(18:1(11Z)/18:1(9Z)) 53479625 7.73 742.5359 PE(18:1(9Z)/0:0) 58177709 1.3 478.2933 "PE(18:4(6Z,9Z,12Z,15Z)/20:4(8Z,11Z,14Z,17Z))" 53479699 6.86 758.4764 "PE(20:4(5Z,8Z,11Z,14Z)/0:0)" 42607465 0.98 500.2779 "PE(20:4(8Z,11Z,14Z,17Z)/18:3(6Z,9Z,12Z))" 53479808 7.3 760.4895 PE(22:1(13Z)/14:0) 53479852 7.92 744.5482 "PE(22:1(13Z)/18:3(9Z,12Z,15Z))" 53479862 7.97 794.564 "PE(22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 52924802 7.88 842.5671 "PE(22:4(7Z,10Z,13Z,16Z)/0:0)" 52925133 0.95 528.3078 "PE(22:5(4Z,7Z,10Z,13Z,16Z)/20:1(11Z))" 53479922 7.96 818.5643 "PE(22:5(7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z))" 53479959 7.46 812.5305 "PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 52925132 0.95 524.2775 "PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/24:1(15Z))" 53479982 8.12 908.5896 "PE(DiMe(13,5)/DiMe(9,5))" 131770165 7.88 878.5845 "PE(DiMe(9,5)/DiMe(9,5))" 131770183 7.77 822.5339 "PE(DiMe(9,5)/MonoMe(11,5))" 131770185 7.28 836.5364 "PE(MonoMe(11,5)/MonoMe(11,5))" 131770203 7.55 850.5561 "PE(MonoMe(13,5)/DiMe(11,3))" 131770206 7.22 900.5567 "PE(MonoMe(9,5)/DiMe(9,5))" 131770219 7.85 808.5117 "PE-NMe2(22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 131821599 8.04 906.5789 "PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(7Z,10Z,13Z,16Z,19Z))" 131821707 7.9 864.5539 Pentagastrin 444007 2.02 766.3287 Pentasine 131750910 1.66 688.3158 PE(P-16:0/16:0) 71296148 8.35 674.5126 PG(14:0/0:0)[U] 1.26 455.2415 PG(16:0/0:0)[U] 1.41 519.2515 "PG(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 7.82 807.519 PG(18:0/16:1(9Z)) 52927152 7.85 783.4988 "PG(18:3(6Z,9Z,12Z)/22:0)" 7.43 863.5555 "PG(18:3(6Z,9Z,12Z)/22:4(7Z,10Z,13Z,16Z))" 52926660 7.64 819.5163 "PG(20:4(5Z,8Z,11Z,14Z)/22:1(11Z))" 7.92 887.5542 PG(21:0/0:0) 0.94 589.3285 PG(22:0/17:0) 7.96 855.5918 PG(22:1(11Z)/0:0) 2.09 601.3251 "PG(22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 131823373 7.39 867.5137 PG(a-13:0/i-24:0) 131823286 7.6 827.5595 PG(O-16:0/0:0) 6.46 469.2949 PG(O-18:0/21:0) 8.74 805.6263 "PGP(18:0/22:5(7Z,10Z,13Z,16Z,19Z))" 53481833 8.16 903.5126 PG(P-20:0/13:0) 8.67 719.5279 PG(P-20:0/16:0) 7.91 797.5469 "PGP(22:5(4Z,7Z,10Z,13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z))" 131823149 7.49 949.4974 "PGP(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 131823135 10.79 945.4765 PGP(i-13:0/i-22:0) 131823219 7.51 843.5174 Phenylephrine 3-O-sulfate 0.61 246.043 Phenylglyoxylic acid 11915 C02137 9.61 184.9998 Phe Trp Ala 1.86 457.1649 Phosphoribosyl-ATP 1009 9.59 719.0033 "PI(15:1(9Z)/22:2(13Z,16Z))" 7.9 873.5542 "PI(15:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 2.07 901.471 PI(16:0/0:0) 1.48 571.2897 PI(16:0/20:0) 7.28 901.5552 "PI(16:0/22:4(7Z,10Z,13Z,16Z))" 7.89 885.5452 PI(18:0/0:0) 2.09 599.3195 PI(18:1(9Z)/16:0) 8.08 835.5286 "PI(18:2(9Z,12Z)/18:2(9Z,12Z))" 7.67 857.5149 "PI(18:3(9Z,12Z,15Z)/22:3(10Z,13Z,16Z))" 7.85 909.5452 "PI(18:4(6Z,9Z,12Z,15Z)/19:0)" 7.8 871.5395 "PI(18:4(6Z,9Z,12Z,15Z)/21:0)" 8.04 899.5713 "PI(18:4(6Z,9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z))" 7.44 905.5119 PI(19:0/16:0) 7.55 851.5592 "PI(19:0/20:5(5Z,8Z,11Z,14Z,17Z))" 7.81 897.5565 PI(19:1(9Z)/0:0) 1.47 647.2933 "PI(19:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))" 7.37 931.5164 "PI(19:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 7.64 921.5502 "PI(20:0/20:3(8Z,11Z,14Z))" 8.04 913.5729 "PI(20:3(8Z,11Z,14Z)/0:0)" 1.28 621.3002 "PI(20:4(5Z,8Z,11Z,14Z)/0:0)" 1.17 619.2882 PI(22:0/15:0) 7.89 879.5896 "PI(22:4(7Z,10Z,13Z,16Z)/14:1(9Z))" 7.46 855.5019 "PI(22:4(7Z,10Z,13Z,16Z)/20:5(5Z,8Z,11Z,14Z,17Z))" 7.95 931.5382 "PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z))" 7.51 929.5236 PIM1(16:0/14:0) 7.3 943.545 PIM1(17:0/16:0) 1.74 985.5876 "PIM1(17:0/16:2(9Z,12Z))" 8.19 981.5586 "PIM1(19:2(9Z,12Z)/18:1(9Z))" 0.98 1071.5786 PIM2(16:0/16:0) 8.49 1133.6229 PIM2(17:0/16:0) 0.98 1183.6175 "PIM2(18:0/16:2(9Z,12Z))" 0.96 1157.6313 "PIM2(18:1(9Z)/16:2(9Z,12Z))" 1.14 1191.5914 "PI(O-16:0/22:4(7Z,10Z,13Z,16Z))" 7.61 907.5511 PI(O-18:0/14:0) 7.8 795.5377 "PI(O-18:0/17:2(9Z,12Z))" 7.47 869.5279 "PIP(18:0/18:2(9Z,12Z))" 53480146 7.3 977.489 "PIP(18:3(6Z,9Z,12Z)/18:1(11Z))" 131750502 7.3 1011.5277 "PI(P-20:0/22:4(7Z,10Z,13Z,16Z))" 8.22 925.6107 "PI(P-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 8.07 957.57 PIP(20:1(11Z)/18:1(9Z)) 131750506 8.18 969.5518 Pipercyclobutanamide A 131751971 1.05 569.2666 Pitheduloside F 75243195 7.31 1079.522 Prolyl-Glutamate 131750781 9.55 242.0917 Prostaglandin E2-PEG11-biotin 1.16 1103.6403 PS(15:0/22:1(13Z)) 131819718 7.71 802.5562 PS(15:0/24:1(15Z)) 131819722 7.99 830.5863 PS(17:1(9Z)/22:1(11Z)) 7.76 828.5698 "PS(17:1(9Z)/22:2(13Z,16Z))" 7.6 826.5562 PS(18:0/19:0)[U] 7.9 804.5698 "PS(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 91746196 8.1 834.5339 "PS(18:2(9Z,12Z)/0:0)" 1.22 520.2658 "PS(18:2(9Z,12Z)/18:2(9Z,12Z))[U]" 7.85 782.4947 "PS(20:2(11Z,14Z)/0:0)" 1.75 548.2957 "PS(20:2(11Z,14Z)/21:0)" 8.04 856.5991 "PS(20:3(8Z,11Z,14Z)/0:0)" 1.29 546.2801 "PS(20:3(8Z,11Z,14Z)/21:0)" 7.95 854.5866 PS(21:0/0:0) 2.09 602.322 "PS(22:4(7Z,10Z,13Z,16Z)/17:2(9Z,12Z))" 7.65 820.5196 "PS(22:4(7Z,10Z,13Z,16Z)/19:0)" 7.96 888.5588 "PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/15:0)" 52925931 10.32 828.4643 "PS(DiMe(13,5)/DiMe(11,3))" 131770260 8.14 956.5336 "PS(MonoMe(13,5)/DiMe(13,5))" 131770354 1.74 962.6124 "PS(O-18:0/20:4(5Z,8Z,11Z,14Z))" 8.02 796.5548 Pyridoxal 5'-phosphate 1051 C00018 0.49 281.9921 Retinoyl b-glucuronide 5281877 C11061 2.38 511.2105 S-(2-Chloroacetyl)glutathione 163913 C14864 0.54 382.0489 Ser Ser Cys 0.59 330.0508 Ser-Trp-OH 1.88 448.0916 Serylmethionine 14843114 10.22 235.0781 SM(d16:1/17:0) 7.47 687.5414 SM(d16:1/23:0) 8.79 807.6165 SQDG(16:0/16:0) 7.56 793.5189 Statil 7.33 388.9905 Succinyl sulfathiazole 5315 C11745 7.34 389.9957 Taurine 4068592 C00245 0.57 124.0064 Taurolithocholic acid 3-glucuronide 1.05 658.329 Tauropine;N2-(D-1-Carboxyethyl)taurine 3082376 C01616 1.8 196.0293 "TG(18:3(9Z,12Z,15Z)/24:0/18:3(9Z,12Z,15Z))" 131765728 10.05 997.8064 "TG(19:0/22:5(7Z,10Z,13Z,16Z,19Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3]" 10.06 1031.7765 "TG(20:0/18:2(9Z,12Z)/20:3n6)" 131756852 10.06 949.8192 "TG(20:1(11Z)/o-18:0/20:4(5Z,8Z,11Z,14Z))" 131761590 10.05 957.8073 "TG(20:4(5Z,8Z,11Z,14Z)/22:1(13Z)/20:4(5Z,8Z,11Z,14Z))" 131764767 10.06 983.8073 "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 1.65 1031.6967 TG(22:0/o-18:0/22:0) 131757825 0.52 1023.9463 TG(22:1(13Z)/15:0/o-18:0) 131762172 10.06 923.8241 "TG(22:4(7Z,10Z,13Z,16Z)/24:1(15Z)/22:4(7Z,10Z,13Z,16Z))" 131765329 9.15 1103.8798 "TG(22:5(4Z,7Z,10Z,13Z,16Z)/20:3n6/o-18:0)" 131765604 10.06 979.7871 "TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/24:1(15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 131766412 9.11 1059.8401 TG(24:0/20:1(11Z)/24:0) 131758112 6.96 1084.0161 Thr Arg Glu 4.26 403.1914 Thr Gly Gly 0.56 268.0697 trans-Aconitic acid 444212 C02341 9.62 208.9867 Trp Pro Pro 2.01 433.1655 Trp Trp Ile 1.76 538.2249 Trp Trp Trp 4.47 575.2435 Tumonoic Acid H 1.14 482.3086 Tyramine glucuronide 193088 0.59 348.0828 Tyramine-O-sulfate 122164836 0.6 252.0111 Tyr Gln Pro 2.06 405.1814 Tyr Ile Gln 1.38 421.2101 Tyr Trp Arg 0.8 522.2469 Tyr Tyr Thr 2.89 480.1575 UDP-6-sulfoquinovose 443244 C11521 9.59 629.0039 UDP-L-Ara4O;UDP-4''-ketopentose;Uridine 5'-diphospho-beta-(L-threo-pentapyranosyl-4''-ulose);UDP-beta-L-threo-pentapyranos-4-ulose;UDP-4-keto-D-xylose 17756767 C16155 7.36 568.9982 UDP-N-acetyl-3-(1-carboxyvinyl)-D-glucosamine;UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine;UDP-N-acetylglucosamine-3-O-pyruvateether;UDP-N-acetylglucosamine enolpyruvate;UDP-N-acetyl-3-O-(1-carboxyvinyl)-alpha-D-glucosamine 172502 C04631 2.89 676.0742 UDP-N-acetyl-D-galactosamine 4-sulfate 3082012 C04426 9.61 722.0041 UDP-N-acetylmuramoyl-L-alanyl-D-glutamate;UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-glutamate 449538 C00692 1.67 914.146 Uridine diphosphate glucuronic acid 17473 C00167 9.61 615.0015 Uridine triphosphate 6133 C00075 0.42 518.9425 Val-His-OH 2.02 361.1184 Vanillic acid 4-sulfate 382946 9.63 246.993 Withaperuvin C 14860927 1.22 521.2291 Yakuchinone A;Yakuchinone-A C20211 6.85 311.1673 METABOLITES_END #END