#METABOLOMICS WORKBENCH lmishra_20240731_042133 DATATRACK_ID:5062 STUDY_ID:ST003378 ANALYSIS_ID:AN005531 PROJECT_ID:PR002095 VERSION 1 CREATED_ON August 6, 2024, 12:21 pm #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 #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 #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]Raw file names and additional sample data 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.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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 #COLLECTION CO:COLLECTION_SUMMARY C57BL/6 mice (n=15) were from 3 groups (WT, Aldh2-/-(ko), CO:COLLECTION_SUMMARY Aldh2-/-Sptbn1+/-(double), n=5 per group) and fed normal chow diet for 10 CO:COLLECTION_SUMMARY months. Mice were euthanized and biospecimens were collected at the study CO:COLLECTION_SUMMARY endpoints. For quality control, 6 QC samples were also included in the analysis CO:COLLECTION_SUMMARY (total 21 samples). CO:SAMPLE_TYPE Liver #TREATMENT TR:TREATMENT_SUMMARY No treatment. Mice from different genotypes (WT, Aldh2-/-, Aldh2-/-Sptbn1+/-) TR:TREATMENT_SUMMARY were fed on normal chow diet for 10 months. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Add 150 μL of chilled Water/Methanol/isopropyl alcohol (IPA) (35:25:40) SP:SAMPLEPREP_SUMMARY containing the internal standards (Add 10 μL of Debrisoquine (1 mg/mL in ddH2O) SP:SAMPLEPREP_SUMMARY and add 50 μL of 4-NBA (1 mg/mL in methanol) to 10 mL of 35% Water, 25% SP:SAMPLEPREP_SUMMARY Methanol, 40% IPA) to the tissue (not more than 5mg of tissue). Homogenize SP:SAMPLEPREP_SUMMARY samples on ice Add 150 ACN to the Homogenized samples. Vortex and keep it at -20 SP:SAMPLEPREP_SUMMARY °C for 20-30 minutes. Centrifuge samples at 14000 rpm for 15 min at 4 °C. SP:SAMPLEPREP_SUMMARY Transfer Supernatant to MS sample vial (GLASS), cap, and run. Keep pellet for SP:SAMPLEPREP_SUMMARY protein analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY For metabolomics CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME ACQUITY UPLC BEH C18 (2.1 x 50mm, 1.7um) CH:SOLVENT_A 100% water; 0.1% formic acid CH:SOLVENT_B 100% acetonitrile; 0.1% formic acid CH:SOLVENT_C 90% isoporpanol/10% acetonitrile; 0.1% Formic Acid CH:FLOW_GRADIENT 0-0.5 min with 95% (A)+5%(B), 0.5-8 min 2%(A)+98% (B), 8-10.5 min 2% (B)+98%(C), CH:FLOW_GRADIENT 10.5-11.5 min 50%(A)+50% (B), 11.5-13 min 95% (A)+5%(B) CH:FLOW_RATE 0.5 mL/min CH:COLUMN_TEMPERATURE 65 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Waters Xevo-TQ-S MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE 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_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Normalized peak intensity MS_METABOLITE_DATA_START Samples S43 S44 S50 S56 S62 S63 S45 S46 S47 S48 S49 S51 S52 S53 S54 S55 S57 S58 S59 S60 S61 Factors 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:Aldh2-knockout | Sample source:Liver Genotype:Wild-type | Sample source:Liver Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver Genotype:Aldh2-knockout | Sample source:Liver Genotype:Wild-type | Sample source:Liver Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver Genotype:Aldh2-knockout | Sample source:Liver Genotype:Aldh2-knockout | Sample source:Liver Genotype:Aldh2-knockout | Sample source:Liver Genotype:Wild-type | Sample source:Liver Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver Genotype:Wild-type | Sample source:Liver PA(O-16:0/12:0) 0.035697768 0.020332313 0.028176998 0.02378691 0.029438511 0.026567506 0.001917514 0.002909538 0.001926805 0.003503222 0.003499334 0.0017345 0.004146987 0.003796696 0.003765151 0.003737337 0.002946598 0.002680312 0.004893651 0.004199428 0.001941934 Pro Gly Trp 0.043417257 0.04324797 0.03680197 0.038824131 0.033987288 0.039611355 0.001823905 0.002817261 0.002114188 0.002448044 0.0035252 0.002117619 0.003644996 0.003328382 0.002731747 0.003451631 0.002683901 0.018446728 0.003463834 0.001228587 0.002183403 D-glycero-D-manno-Heptose;D-glycero-D-manno-Heptopyranose 0.817192589 0.825670315 0.826307857 0.790118534 0.819006175 0.784943569 0.055783832 0.083686794 0.070945 0.095398264 0.094198122 0.071081415 0.179810932 0.091908957 0.092189069 0.118605585 0.087348258 0.172584247 0.167133995 0.078073599 0.056906214 Asn Tyr Thr 1.336206382 1.330306107 1.269667123 1.277581376 1.303618591 1.273006645 0.126682823 0.138268459 0.117414351 0.165990071 0.174443134 0.11117416 0.168168117 0.151319201 0.16754581 0.111205716 0.153766814 0.22140081 0.22768201 0.160315718 0.110628631 Taurolithocholic acid 3-glucuronide 1.049089611 1.049831196 0.998412664 1.009406087 0.998903582 0.970797996 0.064243734 0.105333389 0.069172144 0.138893735 0.171500147 0.06388947 0.151521465 0.099909286 0.126810728 0.161823255 0.112226673 0.201093493 0.183629598 0.096392552 0.076348831 "PC(22:2(13Z,16Z)/24:1(15Z))" 0.062667081 0.058138843 0.059465636 0.050379877 0.046955228 0.051930727 0.004806287 0.005569013 0.004681153 0.006742574 0.007077119 0.005061545 0.007476756 0.005960919 0.006338638 0.006060762 0.005785018 0.010522057 0.007885948 0.005450884 0.00428294 Urocortisol 0.047514515 0.048017623 0.038184977 0.036407015 0.044321843 0.04134541 0.000901394 0.00365386 0.001065146 0.007675647 0.008320774 0.002264663 0.009234718 0.003836848 0.012174171 0.008824558 0.002856296 0.010112235 0.017540758 0.003112211 0.001044833 "PC(20:3(8Z,11Z,14Z)/0:0)" 0.220857345 0.220966698 0.204977884 0.180861939 0.201313485 0.191167865 0.011557054 0.022575353 0.012898554 0.028164664 0.038455573 0.011223373 0.030856982 0.020379465 0.025121193 0.034888053 0.024136358 0.042978402 0.040891377 0.019026113 0.016335453 "PI(20:3(8Z,11Z,14Z)/0:0)" 7.67584631 7.59201672 7.503526295 7.043056443 6.756725218 6.761775947 0.401927248 0.730529186 0.415736834 0.991670197 1.241184544 0.395490803 1.667438726 0.783774427 1.146202334 1.166146428 0.796713753 1.460336745 1.766707843 0.556526417 0.63239859 Thr Phe Met 0.244284405 0.240005799 0.209185116 0.197822369 0.195247405 0.204756407 0.022782121 0.023956003 0.020063219 0.024911227 0.028137001 0.018924648 0.028072462 0.024505622 0.026920424 0.018884554 0.024581456 0.039975415 0.037025974 0.025530872 0.017758409 Tryptophyl-Arginine 0.021367603 0.017206305 0.015742507 0.018594441 0.015083013 0.016082152 0.001106149 0.003088297 0.000781685 0.001512685 0.004846181 0.000921005 0.003691607 0.001339077 0.003483641 0.003606521 0.002276359 0.004281192 0.00378863 0.001423233 0.000925234 "PC(19:3(10Z,13Z,16Z)/0:0)" 3.084811323 3.179605152 3.125269884 2.810234816 2.925746445 2.967560379 0.22358947 0.314689237 0.250329211 0.460155628 0.518173173 0.206805223 0.499777541 0.342605348 0.418012994 0.475124965 0.362469334 0.544829706 0.581588944 0.34415381 0.27596473 "TG(20:5(5Z,8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 0.323738552 0.304499682 0.254812019 0.248493069 0.21906173 0.215070085 0.016839568 0.028581834 0.018056785 0.03626236 0.042598965 0.025103431 0.042705832 0.028423345 0.042913595 0.053170404 0.029330919 0.036664718 0.049579533 0.02791748 0.020727965 "MG(18:3(6Z,9Z,12Z)/0:0/0:0)" 0.043434552 0.039574498 0.039391812 0.039208819 0.036564677 0.035040535 0.002993838 0.005407818 0.002128347 0.002604123 0.009399816 0.002340535 0.007902024 0.003707012 0.004257737 0.005951192 0.006736914 0.01789946 0.008246772 0.003530588 0.001772536 Ganglioside GA2 (d18:1/18:0) 8.494599585 8.035554895 8.043102932 7.483664118 7.436350549 7.424300774 0.467919358 0.893537664 0.588321412 1.243068613 1.085407925 0.830260306 1.351946076 0.904863553 1.245112368 1.487822524 0.779352306 1.218029984 1.468199929 1.018368187 0.605594949 Phenylephrine 3-O-sulfate 0.060870049 0.064492361 0.05616546 0.056719367 0.059686271 0.054004521 0.004112353 0.005856745 0.005074414 0.006697147 0.006389366 0.005363873 0.014083733 0.006904228 0.006168894 0.008100632 0.006221304 0.012036089 0.011878917 0.00489655 0.003737336 "PI(22:4(7Z,10Z,13Z,16Z)/0:0)" 0.805159894 0.818844286 0.774180973 0.759913635 0.75555084 0.799352915 0.03553659 0.073092285 0.041466098 0.113686282 0.131321251 0.034610638 0.176170949 0.085433722 0.156034869 0.166103755 0.078280755 0.173986614 0.200872958 0.04570877 0.071497981 hexadec-7Z-enoic acid 0.558651637 0.513533332 0.627315181 0.580827821 0.660880024 0.640423603 0.025739093 0.041549401 0.039109994 0.030344641 0.056896429 0.030413063 0.07352964 0.042307909 0.046998633 0.055525835 0.042343858 0.525412484 0.067373528 0.017306806 0.032050662 "MG(18:2(9Z,12Z)/0:0/0:0)" 0.081051876 0.086668185 0.085473316 0.079722237 0.084072721 0.085280282 0.00544974 0.009966061 0.004856435 0.005443278 0.016540054 0.005839856 0.018302749 0.006315764 0.013203355 0.017142625 0.008720763 0.04864716 0.022320516 0.004802723 0.003895281 Linolenic Acid ethyl ester 0.339660039 0.336838272 0.332734488 0.280463995 0.328991946 0.327845321 0.01614334 0.032100429 0.021952085 0.043654219 0.066748588 0.018657656 0.050128059 0.033441621 0.048995401 0.059167881 0.043858212 0.067890733 0.070997205 0.030326841 0.028475455 Cortisol 0.173095243 0.180316683 0.171273747 0.162958912 0.17384416 0.183352961 0.009626233 0.021966337 0.00358164 0.021754083 0.036000894 0.011638621 0.035023113 0.012483554 0.034056819 0.038308476 0.027025705 0.048893585 0.050396361 0.014416045 0.004160378 PIM2(17:0/18:0) 0.066555304 0.052468584 0.043869772 0.045808302 0.040105352 0.040701331 0.003905736 0.005767769 0.00411859 0.006848462 0.006594674 0.00530037 0.006889415 0.00509645 0.006734199 0.007829649 0.005312406 0.00825285 0.007485715 0.005887655 0.003567429 PA(24:1(15Z)/24:1(15Z)) 0.102860581 0.094901795 0.091262606 0.089436377 0.09379327 0.094474965 0.006202072 0.009254213 0.007017929 0.008412449 0.0125338 0.008230863 0.01362436 0.008382319 0.010009178 0.009950479 0.009125664 0.01865122 0.012480258 0.007194305 0.006186526 PIM1(19:0/18:1(9Z)) 0.053905193 0.046169555 0.037528276 0.037325843 0.042924941 0.040268396 0.003096766 0.004701311 0.003778575 0.004413012 0.005904274 0.003945577 0.005222423 0.004010614 0.005147933 0.005363462 0.00370662 0.008239237 0.006356204 0.003563981 0.003181087 Eicosapentaenoic Acid-d5 0.069992509 0.072747438 0.064427585 0.056147306 0.063446371 0.065684145 0.003487444 0.006650184 0.004484854 0.009674231 0.014038137 0.004007614 0.011238127 0.006594613 0.009836615 0.012637173 0.009443671 0.014889052 0.014267476 0.0053119 0.005795478 NeuAcalpha2-3Galbeta-Cer(d18:1/20:0) 0.201428101 0.216011552 0.187673102 0.182147259 0.166675947 0.160063798 0.012920097 0.022247817 0.015758027 0.029308645 0.025191907 0.020583731 0.030538933 0.019681843 0.026164096 0.030062088 0.017775333 0.028147035 0.02994914 0.022977478 0.013761 MIPC(d18:0/22:0) 0.102716229 0.098100611 0.097214558 0.088786977 0.086709773 0.082131808 0.007425309 0.009415161 0.007570415 0.01065228 0.013711328 0.009303511 0.013035264 0.010573792 0.010548761 0.010798078 0.009573172 0.015660094 0.013444476 0.008436176 0.007884821 "PG(20:3(8Z,11Z,14Z)/0:0)" 0.184856263 0.177024572 0.163006727 0.161964801 0.159288035 0.150270771 0.00878136 0.013348454 0.010399429 0.028678032 0.033477059 0.009680283 0.037836256 0.013859239 0.023797322 0.0250371 0.023397765 0.049295719 0.044490707 0.017807915 0.008757186 Oleic acid(d2) 0.850922692 0.785671857 0.871662811 0.848233965 0.843269825 0.861813107 0.063065216 0.083867241 0.06813883 0.135354396 0.115065357 0.0922949 0.128274182 0.102134092 0.116682033 0.124101833 0.086610988 0.127806284 0.140471198 0.117023545 0.064091026 "PI(20:4(5Z,8Z,11Z,14Z)/0:0)" 76.06253168 76.22379228 64.59800274 56.94689126 59.50535039 59.26781762 4.017210327 6.410268606 3.902760743 7.722642816 13.30768393 5.781227689 16.0550955 6.104748191 11.7340588 12.30713558 7.309143592 15.97763476 14.18952021 6.029597699 3.787417753 "PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 1.625782614 1.451143648 1.127095125 1.091031221 1.077484811 1.06546583 0.084859476 0.115493647 0.084347825 0.159091358 0.236279118 0.118199039 0.302180851 0.135975428 0.195961535 0.19193005 0.145100062 0.208232036 0.24751917 0.109421646 0.075148679 "PI(22:0/20:4(5Z,8Z,11Z,14Z))" 0.037102921 0.03345775 0.033369262 0.041347375 0.035660608 0.026657301 0.002222933 0.002942229 0.002832785 0.003513854 0.004237779 0.00313968 0.005206858 0.004228007 0.003908779 0.003363924 0.003744255 0.007001581 0.004414682 0.00211348 0.002335821 "TG(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z))" 0.104135071 0.107764881 0.156120162 0.141696828 0.129335698 0.121275962 0.005562916 0.010137864 0.007280236 0.011206372 0.019585257 0.012377347 0.019262838 0.016842085 0.017718462 0.01965846 0.013097601 0.040357444 0.01914332 0.005887963 0.007794056 Lys-Nap-OH 0.140664538 0.129381103 0.133032394 0.124288877 0.124189656 0.120546877 0.008529384 0.013621991 0.010889935 0.014800034 0.018531418 0.013266488 0.016891106 0.012920736 0.016040422 0.017509391 0.01280543 0.035209194 0.018099734 0.010438315 0.009489545 PA(18:1(9Z)/0:0)[U] 0.091001921 0.082199439 0.076741587 0.069617443 0.067074443 0.075979832 0.004479499 0.00840266 0.006584369 0.011240685 0.009563782 0.007465289 0.012342648 0.008056193 0.010722655 0.011964925 0.008775596 0.012049051 0.012549468 0.007324188 0.006768185 "PG(20:4(5Z,8Z,11Z,14Z)/15:1(9Z))" 0.254775846 0.242435272 0.286370906 0.260672124 0.243380876 0.243900882 0.019688883 0.025249149 0.021125264 0.027656484 0.033939619 0.026891077 0.036133302 0.028049294 0.028492789 0.028983426 0.024186606 0.051180873 0.038201646 0.020734697 0.019947363 "TG(20:5(5Z,8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z))" 1.568626536 1.271848864 1.189928575 1.193631857 1.165018099 1.184486298 0.12733578 0.112747984 0.079709037 0.208719039 0.170804246 0.103291859 0.148187163 0.145182379 0.171861531 0.226966488 0.107258119 0.123090401 0.220843403 0.170939991 0.083567531 Palmitoleic Acid ethyl ester 3.107853681 3.191603243 3.828605165 3.461321613 3.625376783 3.543849799 0.156720524 0.270966463 0.193816097 0.276572563 0.553712149 0.291330942 0.490336695 0.361107852 0.390940136 0.526679415 0.347649519 1.886887703 0.61430296 0.190588031 0.243871978 Priverogenin B 4.724646898 4.562049863 4.647090689 4.507432689 4.46196024 4.4153428 0.33438104 0.497971379 0.387817728 0.696207371 0.618716286 0.534718886 0.740678855 0.50898911 0.643622085 0.732102537 0.485133592 0.74531692 0.754443746 0.612555264 0.358083479 PC(O-15:0/2:0)[U] 17.14070297 16.36435244 16.6985565 16.05593935 15.59735053 15.6768078 1.18493287 1.758518481 1.370498156 2.5045884 2.203242468 1.904080589 2.630823314 1.817154885 2.25785341 2.623499185 1.712786787 2.642852372 2.711953802 2.179862407 1.243272892 PG(22:1(11Z)/0:0) 2.086821814 2.152224841 2.296298577 2.204469797 2.022227193 1.877691683 0.206390471 0.228314337 0.182575159 0.394716404 0.333346008 0.256632416 0.364231646 0.274066609 0.341932516 0.369502894 0.250425164 0.243724631 0.381954362 0.276846882 0.17304862 Dihydromalyngic acid 0.170173505 0.173470676 0.153058922 0.153871502 0.155949437 0.149168556 0.013656491 0.019252171 0.008843065 0.008431784 0.047042705 0.015869665 0.016307997 0.031035569 0.017111896 0.037576209 0.025171214 0.044254208 0.019039667 0.013696018 0.013470006 MG(13:0/0:0/0:0) 0.030835088 0.032055064 0.028808619 0.026135946 0.025972126 0.018547685 0.001837782 0.002934408 0.001882918 0.002688831 0.00565107 0.002695512 0.004689343 0.005419959 0.004044244 0.004311691 0.005097375 0.007666071 0.004702477 0.00147256 0.003532637 "PS(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z))" 0.028295132 0.02206198 0.028635089 0.026568426 0.024715524 0.02529601 0.002135409 0.002550823 0.002262289 0.00265396 0.003460635 0.002806105 0.003003827 0.002995134 0.002962326 0.003334484 0.003360619 0.005228769 0.003647748 0.002565632 0.00198748 Clupadonic acid 0.04575648 0.046576452 0.034458924 0.037676109 0.035186838 0.031438505 0.002310416 0.002977992 0.002168871 0.003185622 0.005927988 0.003366633 0.005703953 0.003467291 0.004875639 0.005073021 0.003741211 0.004139339 0.006723669 0.003997833 0.002256339 PI(18:0/0:0) 29.33134674 30.34314429 31.70197812 30.75958389 27.96212986 26.70593688 2.77710958 3.110843618 2.613883708 5.485114874 4.624345496 3.526317211 5.150445422 3.722545264 4.79348246 5.226119834 3.464484396 3.329763873 5.382464273 3.860312655 2.417208909 "PS(20:2(11Z,14Z)/21:0)" 3.648506914 3.760006586 3.684829774 3.686157018 3.722827747 3.687943167 0.321369718 0.459644492 0.313898137 0.647806773 0.46446632 0.427699642 0.495613833 0.399286875 0.428654415 0.534562453 0.351357344 0.635264322 0.575593299 0.506596187 0.262182018 Methyl 7Z-hexadecenoate 0.045822211 0.042174808 0.047368678 0.051409663 0.051993095 0.046165644 0.001360609 0.003051654 0.00142006 0.00234392 0.00534867 0.003297836 0.00470526 0.003229234 0.003390435 0.004793195 0.003903989 0.044040712 0.005154917 0.001557595 0.002005856 Tyr Glu Tyr 0.15535607 0.174138794 0.24137359 0.217603507 0.186371783 0.170251568 0.009752785 0.014710954 0.011589602 0.018360797 0.033877245 0.019514567 0.033155601 0.025219521 0.027246794 0.036096432 0.021617749 0.05422971 0.033712929 0.010888177 0.012582749 PA(20:1(11Z)/0:0) 0.080485722 0.075507159 0.066909991 0.05989124 0.060005525 0.061934034 0.006477877 0.007910575 0.005326403 0.006251823 0.009588581 0.006900188 0.009756389 0.006925977 0.007434641 0.012796519 0.007961976 0.011334819 0.009239377 0.008710825 0.004552996 PC(O-18:0/O-2:1(1E)) 3.757432496 3.08402017 3.162103603 3.073262859 3.070371873 3.004020647 0.2294306 0.341854985 0.268548319 0.478508271 0.423306069 0.371283253 0.502508716 0.345821694 0.431213264 0.486177559 0.329611651 0.505913103 0.515085947 0.422407899 0.244923791 DHOAA(AcO)-Val-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe 0.110167917 0.107398124 0.119648267 0.103364001 0.104805425 0.103344318 0.008750255 0.010555059 0.009109101 0.012204052 0.012328446 0.010927491 0.013927453 0.010976856 0.010684502 0.013610565 0.010737991 0.021313325 0.01555766 0.009349422 0.008490987 PS(21:0/0:0) 0.354609086 0.354926577 0.343190775 0.349283733 0.303724691 0.28767965 0.034491556 0.035109483 0.028330724 0.060315618 0.054983936 0.038355261 0.060125066 0.042017003 0.053071635 0.063674065 0.039799234 0.036915507 0.064282796 0.042981681 0.027745386 Methylisocitric acid 0.049542833 0.035309835 0.042609546 0.041751915 0.038123869 0.029127019 0.002916797 0.003864876 0.003064392 0.005613773 0.006553471 0.004184379 0.008776848 0.004138899 0.007559972 0.008482398 0.004607031 0.008147214 0.009687701 0.00415399 0.002484447 Gln Val Ala 0.063929593 0.057188889 0.063781509 0.064073852 0.064545233 0.065485495 0.002880162 0.004372679 0.004682518 0.003946059 0.006177252 0.003411593 0.006510676 0.004711668 0.004587757 0.005386709 0.005199992 0.03322646 0.00641698 0.002455933 0.002979842 Decanoylcholine 0.011353366 0.01011289 0.01427736 0.014470095 0.01341923 0.011623362 0.001001151 0.001410318 0.000934564 0.001271392 0.001928143 0.00152596 0.001759886 0.001510703 0.001415028 0.001876431 0.001547006 0.004345346 0.001638191 0.001111854 0.000955245 Trihexosylceramide (d18:1/18:0) 0.61821781 0.613820401 0.557453804 0.543203539 0.5620789 0.575473961 0.023183489 0.051357739 0.039153092 0.093650883 0.107364422 0.037655739 0.123793291 0.075424731 0.105220351 0.102906888 0.082718174 0.089652657 0.137405887 0.049926401 0.067578349 (+/-)-alpha-Hydroxyisovaleric acid 0.013503217 0.014216493 0.014275053 0.013219891 0.012842153 0.014570385 0.00104766 0.001337918 0.000992444 0.002132888 0.001960591 0.001498734 0.001799066 0.001378676 0.001876995 0.002155678 0.001963169 0.002418052 0.001705204 0.001573724 0.000890318 His Trp His 0.037171798 0.033071516 0.037277972 0.026908946 0.029994428 0.026015773 0.00174444 0.002341482 0.001816013 0.002191852 0.00690902 0.002799947 0.002978418 0.003358187 0.004094994 0.005658119 0.003315793 0.043871646 0.004702962 0.001726668 0.001755878 Cristacarpin 1.257111125 1.153001733 1.367639069 1.265753593 1.279523634 1.268304693 0.056568511 0.089897183 0.091583589 0.076117407 0.126975611 0.078131321 0.143340038 0.096717171 0.100877018 0.113496878 0.110101461 0.652609108 0.144212014 0.043661996 0.074903128 "PI(22:1(11Z)/22:2(13Z,16Z))" 0.03365786 0.035068304 0.033614436 0.031920166 0.029401527 0.027723535 0.00257492 0.003024759 0.002567908 0.003443185 0.004208798 0.003462991 0.004127221 0.003498062 0.003763938 0.004225498 0.003190103 0.008207905 0.004487934 0.00218557 0.002308223 PS(19:1(9Z)/0:0) 0.100612449 0.051077356 0.051458321 0.041180073 0.049638854 0.046573503 0.003443805 0.007223055 0.005082519 0.00540812 0.007398633 0.00519416 0.008968452 0.004961401 0.013600777 0.007691075 0.016055545 0.007459276 0.015535529 0.004362193 0.003168964 Ricinoleic acid 0.172445429 0.165667324 0.172875612 0.159050379 0.156824388 0.155296566 0.010340057 0.012917299 0.010303975 0.018097142 0.030523802 0.014538232 0.028688 0.017539847 0.022180696 0.01967131 0.017424661 0.045524337 0.035058092 0.019885782 0.012735218 Oudemansin A 0.053969113 0.054923831 0.045979055 0.040825607 0.044007103 0.043517057 0.001068693 0.003460656 0.000243683 0.005925416 0.015683621 0.000350285 0.014048366 0.003211395 0.007353564 0.012769335 0.008194176 0.006228041 0.021350558 0.003885022 0.005048872 "PG(20:4(5Z,8Z,11Z,14Z)/0:0)" 0.224997961 0.220788456 0.207184594 0.190515727 0.206948029 0.205426357 0.011182015 0.018222926 0.016449315 0.038009326 0.030989245 0.016628789 0.051180657 0.015968033 0.027646221 0.022585502 0.030082344 0.080610806 0.045514176 0.024307471 0.012076991 "DG(14:1(9Z)/18:4(6Z,9Z,12Z,15Z)/0:0)" 0.039839422 0.036119751 0.063262804 0.050716564 0.053226213 0.047815947 0.004249809 0.005120149 0.003576952 0.00583003 0.008130605 0.006642453 0.009018978 0.00721255 0.006977287 0.007708688 0.00713334 0.010078257 0.007915646 0.004756291 0.003493989 "LysoPE(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z))" 4.994474481 4.960518724 4.992119758 4.265469659 4.70787454 4.635311274 0.319093807 0.472524689 0.356934066 0.757162895 0.82243215 0.550297371 0.805669422 0.612618225 0.568998971 0.756245246 0.612744246 0.652193866 0.883725861 0.604962109 0.416848369 PIM2(16:0/18:0) 0.106453655 0.097080019 0.099271447 0.090029078 0.092729973 0.103506524 0.007913334 0.009572002 0.008231432 0.011183142 0.014169254 0.010723642 0.014295159 0.010549805 0.011599025 0.011872481 0.009380245 0.018495553 0.013824762 0.008214485 0.007719133 PG(10:0/10:0)[U] 1.597773554 1.623719451 1.63511441 1.39329734 1.546705165 1.515698858 0.104129077 0.155292292 0.118381274 0.247897638 0.270088568 0.180719584 0.259695542 0.203175711 0.184678446 0.248892126 0.199572008 0.208335344 0.291889525 0.194340103 0.136557718 PA(8:0/i-12:0) 0.752447628 0.782920153 0.67795624 0.573283475 0.562678707 0.549795855 0.049325732 0.061898196 0.051319238 0.086911498 0.110401931 0.080396508 0.072407309 0.09664805 0.090537575 0.113102022 0.065530164 0.086293801 0.105163975 0.047080502 0.056218188 "TG(15:0/22:4(7Z,10Z,13Z,16Z)/15:0)" 0.026059362 0.022950093 0.029921846 0.026926742 0.024649438 0.026408607 0.002251239 0.002640006 0.002275915 0.003372592 0.003357409 0.002804909 0.004089309 0.002745753 0.002829366 0.002928399 0.002494914 0.004694371 0.004203355 0.002275718 0.001989643 Glu His Ala 0.368028911 0.332234 0.398370403 0.37414414 0.376047495 0.373050252 0.016761793 0.025472977 0.026587655 0.021729261 0.037200065 0.023432831 0.04225926 0.027831011 0.029991305 0.033163752 0.031592613 0.194895263 0.041333483 0.012379386 0.021661353 "DG(18:4(6Z,9Z,12Z,15Z)/18:3(9Z,12Z,15Z)/0:0)[iso2]" 0.088565698 0.091608284 0.163023919 0.138118662 0.106821614 0.125622199 0.006097828 0.010262769 0.00846193 0.014013683 0.024636502 0.013374334 0.020680116 0.017387594 0.017912729 0.021518894 0.014898735 0.039090844 0.021909798 0.007277249 0.010230771 "PS(DiMe(13,5)/DiMe(13,5))" 0.231164322 0.260270537 0.195421043 0.19771454 0.192234489 0.176551136 0.016039228 0.016905026 0.016476311 0.029210111 0.028067838 0.016203792 0.031038397 0.019624518 0.029705849 0.032844759 0.02238969 0.03018499 0.033812719 0.024752636 0.016810416 Tyr Thr Gln 0.435180427 0.427589877 0.391804754 0.41853706 0.364020459 0.397212993 0.028601306 0.03752685 0.033967716 0.045614948 0.065255404 0.039208964 0.051636364 0.039190303 0.047245852 0.059494507 0.049299159 0.145533375 0.058920889 0.025502921 0.025892345 Thyrotropin releasing hormone 0.034864993 0.040821813 0.038607218 0.036388274 0.039954795 0.039799945 0.004047605 0.003470343 0.002802284 0.006126711 0.003632796 0.003329623 0.006667218 0.003673168 0.003837776 0.003381849 0.003437947 0.007683978 0.006577912 0.005972685 0.003208796 PC(15:0/0:0)[S] 23.27909873 22.7726661 22.69370171 20.42398705 21.64811614 21.49913963 1.944942618 1.930038312 1.959078447 3.484280075 2.892680598 2.287871759 3.627887333 2.432461257 2.928079271 2.976365215 2.32047678 3.58235322 3.569201162 3.005105271 1.664844613 "TG(22:2(13Z,16Z)/18:4(6Z,9Z,12Z,15Z)/22:2(13Z,16Z))" 0.040808267 0.038460114 0.041786438 0.032944522 0.034626793 0.033078021 0.003194227 0.00340415 0.003462014 0.005565326 0.004813898 0.003894177 0.005367238 0.003511142 0.003905995 0.004318057 0.004542712 0.005912032 0.006012871 0.004963297 0.003082804 Tumonoic Acid H 1.084128607 1.046062034 1.081603475 0.973291835 1.023123874 1.001402618 0.092022766 0.091648268 0.093443576 0.162893171 0.136204358 0.108349266 0.17168565 0.116018965 0.136044156 0.140470665 0.109393441 0.169700146 0.165490694 0.141020908 0.07887386 Myristic Acid ethyl ester 0.679138819 0.655735576 0.673919126 0.558866783 0.659315031 0.680872975 0.050532295 0.055544919 0.060637615 0.102048357 0.094369648 0.069947054 0.108302071 0.075227441 0.096540358 0.094887185 0.077036549 0.10057041 0.109623214 0.088399852 0.058201879 N-lactoyl-Valine 0.061061211 0.058966403 0.057250805 0.052011005 0.048078931 0.055305102 0.005053105 0.005327611 0.004729588 0.009206871 0.007177283 0.006202381 0.009277936 0.005859157 0.007615658 0.007741107 0.005968289 0.008268243 0.00901811 0.007840421 0.004429332 "(10E,12Z)-Hexadeca-10,12-dienoyl-CoA" 0.053007313 0.043516721 0.039200206 0.044696888 0.043397277 0.034704736 0.003443498 0.002711953 0.004326386 0.006153228 0.006213168 0.004779354 0.00683279 0.003734657 0.005006678 0.004742932 0.004754173 0.00773618 0.007218428 0.006484604 0.00387869 Gulonic acid 2.136899261 2.137950546 2.144435542 2.066345738 2.11547134 2.077845005 0.148751258 0.192063711 0.141327198 0.310613538 0.242858156 0.215917085 0.346547663 0.182573424 0.256296233 0.289250409 0.525257147 0.388470981 0.304852543 0.292610338 0.142031258 "PIM1(18:2(9Z,12Z)/16:2(9Z,12Z))" 0.073063996 0.06917059 0.063375949 0.066099322 0.056237634 0.083206487 0.005627314 0.008063374 0.007300303 0.011397902 0.008089271 0.006672064 0.00989797 0.006716849 0.013684792 0.008259215 0.007942424 0.011674824 0.010239298 0.010142791 0.005010991 PC(O-18:1(9E)/0:0)[S] 4.645024717 4.368122091 4.081611064 3.162195579 3.621356207 3.332760312 0.358895797 0.349056099 0.329342962 0.603507044 0.443291297 0.370858553 0.684274601 0.399899407 0.468676727 0.446012479 0.357272238 0.540823524 0.612886503 0.527070541 0.258608925 PC(O-18:1(9E)/2:0)[U] 0.31995603 0.31226211 0.272957543 0.256396499 0.266771321 0.264997629 0.025454057 0.028848831 0.026054135 0.043592443 0.03125003 0.031767042 0.042146316 0.030736582 0.032686676 0.034464287 0.03013198 0.044025717 0.041484392 0.039796736 0.021064529 D-Ribose;D-Ribopyranose 0.008145922 0.009831036 0.008303745 0.009198713 0.008556045 0.00957603 0.000887407 0.000749372 0.00069562 0.001143581 0.001353693 0.000850385 0.001324431 0.000958166 0.000870458 0.001250575 0.001100887 0.001724126 0.001477389 0.001405371 0.000756014 "PS(20:3(8Z,11Z,14Z)/0:0)" 2.032232161 2.04533234 1.969803748 1.999397948 1.93998549 1.931016286 0.183887511 0.191905526 0.187104066 0.279917951 0.300245773 0.207726976 0.246355385 0.192927589 0.237493624 0.299044304 0.2472065 0.260811121 0.301368587 0.239495398 0.175573299 NeuAcalpha2-3Galbeta-Cer(d18:1/16:0) 0.297531126 0.299973894 0.26201009 0.237328624 0.242606904 0.243158558 0.025130936 0.024004253 0.022859866 0.042416783 0.030308611 0.027774316 0.039694894 0.026438361 0.030794562 0.030995432 0.025943582 0.03976533 0.037295437 0.036686541 0.017784059 "LysoPA(20:2(11Z,14Z)/0:0)" 0.029975641 0.028138511 0.023849716 0.025675348 0.031184435 0.0250251 0.00222826 0.002801433 0.002845528 0.003736383 0.003686995 0.002915362 0.003929525 0.002741474 0.003690616 0.003891585 0.003293052 0.004254389 0.003812804 0.003525455 0.002710252 PG(18:0/0:0)[U] 0.557682884 0.559576393 0.535660435 0.526619279 0.526636785 0.504444639 0.050585365 0.052207323 0.05144278 0.075328172 0.083885091 0.05537423 0.066280761 0.052063879 0.062291235 0.082041072 0.066051891 0.069041007 0.081114833 0.063349259 0.047969647 D-threonic acid 0.258202609 0.241728118 0.220454978 0.228012282 0.228446104 0.219401124 0.016304656 0.016659843 0.019633204 0.030042045 0.034622963 0.023496194 0.038216108 0.031885484 0.023356414 0.032298708 0.035077255 0.039541538 0.04048565 0.029699373 0.020750286 Taurochenodeoxycholic acid 3-sulfate 0.115064701 0.111499737 0.099153281 0.095075178 0.092847051 0.091220717 0.00993671 0.009761832 0.010264688 0.013232932 0.015097542 0.009893302 0.011859304 0.008420625 0.011619239 0.013760511 0.010944968 0.011751199 0.013358416 0.013741126 0.008627691 TG(20:0/15:0/20:0) 0.064468715 0.062270249 0.053940701 0.050268403 0.050274394 0.043325912 0.005393004 0.00436409 0.005819394 0.008083628 0.007276807 0.006358276 0.008870362 0.005712277 0.006299209 0.006669738 0.006538048 0.010399991 0.009190301 0.007379931 0.005028217 "TG(20:1(11Z)/o-18:0/20:4(5Z,8Z,11Z,14Z))" 0.08412992 0.073749637 0.06802108 0.06861207 0.056499207 0.050552983 0.005546433 0.004455075 0.007222898 0.010238565 0.007922258 0.007456683 0.010166774 0.006625071 0.007955169 0.007919221 0.00546375 0.014381052 0.010756184 0.010493894 0.006390876 PIP(20:1(11Z)/18:1(9Z)) 0.078084926 0.078772557 0.070623939 0.063049585 0.068303738 0.087611382 0.00727312 0.007517355 0.005711445 0.011377586 0.01031837 0.008546648 0.012823159 0.005923895 0.006995113 0.007624461 0.007192828 0.011452246 0.010954907 0.010090506 0.005778168 DHA 1.091984812 1.077397616 1.073559308 0.91524273 1.044135114 1.033901424 0.076010342 0.094160154 0.078922662 0.15730659 0.203354789 0.116522063 0.144213775 0.107049658 0.119076231 0.19271504 0.138913969 0.153217124 0.18623839 0.135426292 0.085573975 Fuca1-2Galß1-4[Fuca1-3]GlcNAcß-Sp 0.060562139 0.052895813 0.04906766 0.040683953 0.045771291 0.042562217 0.004393136 0.005313408 0.004138974 0.008042168 0.006126515 0.005180154 0.007332709 0.005197415 0.004897221 0.007050742 0.00548523 0.006862412 0.006754014 0.006051626 0.003400297 Trihexosylceramide (d18:1/24:0) 0.054366274 0.053103737 0.043182531 0.043985015 0.039749381 0.035338427 0.004158959 0.003783121 0.0047874 0.007574761 0.005309298 0.005695842 0.007624509 0.004581956 0.005935751 0.005473004 0.004655164 0.007867834 0.007792231 0.00638599 0.003706329 trans-Aconitic acid 0.031975816 0.028433414 0.031101963 0.029164578 0.029718701 0.027578915 0.001254053 0.001473453 0.002302323 0.00517176 0.002676509 0.001444951 0.006822593 0.003743062 0.001808213 0.001579005 0.005384593 0.005121866 0.005812193 0.003912332 0.002875918 PIM2(17:0/14:0) 0.088356167 0.08805377 0.077704029 0.073621648 0.068602708 0.075254361 0.007493839 0.007277704 0.006929606 0.009788189 0.00956121 0.007421301 0.010695738 0.007848874 0.008059768 0.009212519 0.007692209 0.010415987 0.010052 0.008671111 0.005619721 Neu5Aca2-3Galß1-4Glcß-Sp 0.167712741 0.151064197 0.123219662 0.121392836 0.117467464 0.116435946 0.016677108 0.012259943 0.015846035 0.023194415 0.014618323 0.011988161 0.020858441 0.017104078 0.014540266 0.017717288 0.017970792 0.007573027 0.018731248 0.017844219 0.015439394 Arg Val His 0.078699891 0.08466277 0.073421554 0.064398378 0.068280985 0.071150201 0.007352055 0.007240318 0.007015257 0.011620943 0.008552325 0.008400569 0.011603113 0.007928633 0.008236825 0.008392864 0.00763791 0.01126977 0.011328096 0.010930532 0.004985721 "PIP(18:3(6Z,9Z,12Z)/18:1(11Z))" 0.112480524 0.126893487 0.10556165 0.100281796 0.110543815 0.102349675 0.010752977 0.011056957 0.007732578 0.016935928 0.008943297 0.011560649 0.02206448 0.009800693 0.013831043 0.010478318 0.009143136 0.025608704 0.016468738 0.016555642 0.010035438 PI(19:0/0:0) 6.854467217 6.804803282 6.987455017 5.761366522 6.495212277 6.543804578 0.457064901 0.648128851 0.493808804 1.066894036 1.126288251 0.761562948 1.080902252 0.810075606 0.757248792 1.046964446 0.804029751 0.94791153 1.197222897 0.852071226 0.550238527 Fructosamine 0.09421531 0.093637865 0.090046229 0.090170953 0.079075278 0.091687458 0.007661922 0.010764941 0.006840821 0.018003035 0.011762417 0.00792029 0.018661236 0.007093548 0.00683554 0.016810452 0.012038616 0.018855682 0.014908305 0.01222302 0.003607528 "TG(20:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z)/20:1(11Z))" 0.039957187 0.029057906 0.030152387 0.032144458 0.028672342 0.024902376 0.003063297 0.002368871 0.003228239 0.00417656 0.003718808 0.003213065 0.005215985 0.003453797 0.003620807 0.003710674 0.00345725 0.005442235 0.004835194 0.003875872 0.002589163 S-(PGA2)-glutathione 1.85303762 1.691482621 1.657458214 1.60227216 1.572688323 1.543168193 0.133874085 0.175766024 0.145645239 0.245895271 0.211924048 0.199173022 0.246878009 0.176559556 0.199160233 0.235763168 0.172023586 0.239703468 0.24070617 0.217706421 0.126794623 PIM1(16:0/14:0) 0.460630746 0.518439589 0.482979168 0.493250458 0.481811088 0.510676096 0.046008093 0.049384367 0.035296582 0.076560985 0.054606009 0.061227168 0.083834429 0.05097164 0.057866889 0.054289117 0.051124258 0.089714272 0.074349143 0.072212744 0.043448472 "TG(20:4(5Z,8Z,11Z,14Z)/22:1(13Z)/20:4(5Z,8Z,11Z,14Z))" 0.055152768 0.048098021 0.044160575 0.045231825 0.043826386 0.034403871 0.004199585 0.003433901 0.0042834 0.006428007 0.005370499 0.004880542 0.006334163 0.00409493 0.005375347 0.005549582 0.00481669 0.008099802 0.006930988 0.005565816 0.003522042 "TG(20:0/18:3(6Z,9Z,12Z)/20:0)" 0.045055828 0.044147001 0.040928145 0.03973118 0.041094201 0.032327775 0.003613187 0.002968125 0.004686536 0.006611758 0.00490053 0.004993209 0.0072719 0.004681639 0.004641782 0.005088879 0.004613923 0.008316161 0.006502104 0.006018154 0.003459583 N-oleoyl histidine 0.805420913 0.798246361 0.778497089 0.735568876 0.757892822 0.772186957 0.06936366 0.066091031 0.076159647 0.107830088 0.128094693 0.08053438 0.100648825 0.074588937 0.109878265 0.132749648 0.098113717 0.095490465 0.128040766 0.096266799 0.075576774 His His Glu 0.032866825 0.027738367 0.027121261 0.025276083 0.025934449 0.022565095 0.002790699 0.002508288 0.002695118 0.00371021 0.003904871 0.003069355 0.004904961 0.00307754 0.003927463 0.003681643 0.003067028 0.004665761 0.003897389 0.00401132 0.002087891 "PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 0.271575692 0.267727623 0.247860343 0.241233709 0.222994384 0.240466271 0.022235135 0.026728571 0.020551794 0.043006431 0.036968351 0.030243195 0.038049839 0.029354627 0.026146671 0.035027532 0.027017011 0.032927892 0.039270279 0.034518453 0.019541766 PG(O-20:0/0:0) 0.083624781 0.078703357 0.063376677 0.063515006 0.062996107 0.058881505 0.005927479 0.00701217 0.006211127 0.0103175 0.008918087 0.008109864 0.010574547 0.006793923 0.008325793 0.010122863 0.007093811 0.011133082 0.010699852 0.008487531 0.004962933 CPA(16:0/0:0) 0.038670843 0.03746277 0.033523081 0.030815546 0.031267135 0.033660302 0.003666012 0.003524696 0.00303098 0.005173036 0.004030281 0.003666286 0.005336077 0.0032941 0.003727354 0.004179646 0.003510012 0.005300937 0.00495764 0.004605795 0.002281932 "TG(20:5(5Z,8Z,11Z,14Z,17Z)/22:2(13Z,16Z)/o-18:0)" 0.244402147 0.235419189 0.216681571 0.223367021 0.188482695 0.162810799 0.020742817 0.016220139 0.022941648 0.033483585 0.027140948 0.025133747 0.031971178 0.020981756 0.023522565 0.027568385 0.023462541 0.041985082 0.033352649 0.028097409 0.018897717 enantio-PAF C-16 0.81154209 0.802344318 0.759074121 0.751342324 0.726875342 0.698585081 0.060969703 0.080405512 0.066242156 0.112541888 0.09806155 0.091460209 0.114153297 0.079239272 0.092734023 0.109710444 0.075065501 0.140079411 0.110344634 0.098638673 0.057417567 "TG(20:3(5Z,8Z,11Z)/o-18:0/20:3(5Z,8Z,11Z))" 0.094660518 0.087179207 0.073530449 0.082386119 0.066114019 0.059347195 0.008165468 0.006522244 0.008957144 0.011250108 0.010240403 0.00909408 0.011965309 0.006745118 0.009238355 0.00940432 0.008485183 0.01373655 0.012663862 0.010298521 0.006848401 "PE(MonoMe(11,5)/MonoMe(11,5))" 22.30882145 22.64414268 22.92814102 21.92045554 22.29701304 22.32543454 2.28721113 2.238140941 1.826452038 3.50352979 2.930612625 2.925783275 3.716011195 2.596469473 2.595743269 2.95496344 2.459655327 3.774171534 3.37681513 3.262249484 1.754793135 PI(19:0/16:0) 11.32546769 11.3342214 11.60597654 11.04904175 11.31863141 11.31204858 1.136441501 1.123240392 0.922832071 1.757808463 1.48970097 1.486644661 1.881006393 1.309068643 1.314817081 1.492685208 1.247234486 1.915921965 1.709550972 1.631806841 0.895272532 TG(18:0/o-18:0/18:0) 0.068310461 0.062900548 0.06269342 0.056210386 0.051610599 0.045710959 0.005105267 0.004450794 0.005940598 0.008172945 0.007115221 0.007593409 0.009525199 0.005513282 0.006099914 0.007257468 0.006370142 0.009838785 0.008745006 0.008767304 0.004742954 "PG(18:2(9Z,12Z)/0:0)" 1.558075726 1.523473687 1.562775596 1.502673069 1.486585815 1.49162199 0.077556934 0.117070675 0.113863372 0.228070403 0.209411962 0.107009317 0.270125454 0.160482857 0.296272506 0.2792069 0.187690175 0.295477958 0.383673562 0.21584803 0.181427992 "TG(22:1(13Z)/19:2n6/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 0.154926499 0.145312972 0.130269328 0.12193012 0.131900274 0.102668684 0.012892588 0.010865326 0.015171707 0.020369853 0.018203521 0.016577395 0.021687894 0.014460033 0.015167628 0.016856299 0.014164179 0.024449906 0.019855003 0.018424113 0.011426265 "PG(22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 0.284440183 0.246603616 0.271825866 0.242922737 0.216670901 0.233427976 0.017997059 0.019354944 0.024777704 0.045503168 0.0417388 0.020136657 0.037672943 0.027831457 0.031894815 0.025851544 0.028351423 0.037606511 0.042062392 0.027013598 0.024630975 Ethyl 3-iodo-2E-acrylate 0.057656823 0.065605564 0.058389416 0.051872068 0.053802822 0.047298452 0.006075572 0.005678927 0.005504795 0.008744111 0.007599312 0.006735568 0.008754882 0.005892101 0.006434923 0.006653327 0.00598621 0.010696475 0.007660081 0.008009087 0.004576693 PC(13:0/0:0)[U] 19.30356334 19.27798053 18.87259466 17.75159666 18.30243038 18.41380428 1.663686991 1.578425884 1.825734053 2.601094855 3.077465513 1.955947487 2.362308462 1.790504952 2.672651749 3.236020887 2.394205577 2.220353984 3.107101598 2.321851111 1.826088197 Yakuchinone A;Yakuchinone-A 4.779221386 4.841865747 4.706034803 4.869088517 4.270814707 4.067366637 0.470705403 0.442821861 0.470658629 0.6755471 0.61720385 0.565667366 0.65102343 0.478282872 0.552614274 0.606688041 0.562269035 0.759350944 0.644666776 0.63639084 0.368136394 "DAT(19:0/25:0(2Me[S],3OH[S],4Me[S],6Me[S]))" 0.048777762 0.041742899 0.042406048 0.035752041 0.038385438 0.0343248 0.003489408 0.003019836 0.004266482 0.005986545 0.005728192 0.005502463 0.007055187 0.004807975 0.004500341 0.005071706 0.00415842 0.006428723 0.005736227 0.006750829 0.003730724 "MG(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0)" 4.652749266 4.60362742 4.611699729 4.329537528 4.480643674 4.48476185 0.340133446 0.427510142 0.417904635 0.610202413 0.760877026 0.437243461 0.535182317 0.400515629 0.647559617 0.798088882 0.597569448 0.635860137 0.764764135 0.519109869 0.43598605 Pristimerol 6.506162371 6.536567978 6.4518845 5.778561731 6.039526636 5.991678938 0.572564747 0.534335761 0.583003152 0.941254579 1.079432931 0.701753578 1.028574695 0.811137188 0.952914843 0.93074118 0.891308474 0.954595187 1.10443394 0.691224484 0.503204641 "ent-2alpha,3alpha-Dihydroxyisokaurene" 1.473378578 1.455919252 1.457031113 1.203561432 1.402033147 1.404605483 0.112001893 0.12208485 0.127475359 0.201217245 0.239197073 0.151211236 0.235773514 0.174262204 0.215447233 0.20811601 0.185300342 0.253930047 0.241907623 0.150210332 0.102183541 PI(22:0/15:0) 0.809698523 0.879668561 0.876748907 0.833508143 0.866420983 0.819738752 0.05320627 0.126398653 0.071664032 0.173593166 0.112709404 0.134756599 0.179465011 0.126591837 0.096274565 0.141223269 0.110654156 0.166412125 0.158294695 0.145186878 0.068735178 "TG(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/24:1(15Z))" 0.03874988 0.044025304 0.031539179 0.032454986 0.029446718 0.028169404 0.002897251 0.002639236 0.003925327 0.005872628 0.004403903 0.00449559 0.005590198 0.003788966 0.004371087 0.004498342 0.004077174 0.006530407 0.00587064 0.004620956 0.003001386 "PG(P-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 0.110959963 0.105153913 0.098788793 0.09035405 0.086668825 0.098575017 0.009071569 0.008816937 0.00883122 0.012834438 0.009062929 0.010690641 0.018432647 0.009601776 0.012091229 0.012672682 0.013571478 0.018518726 0.0158393 0.011552478 0.009029517 (+)-12-hydroxy-9Z-hexadecenoic acid 0.031297819 0.034735796 0.030157468 0.029209807 0.026509042 0.031535433 0.003538972 0.002176796 0.002047231 0.004398672 0.004955985 0.002805453 0.00531869 0.002714338 0.003370564 0.002740489 0.003027776 0.006880813 0.004175234 0.008314751 0.001945757 "PE(20:4(5Z,8Z,11Z,14Z)/0:0)" 23.78663486 23.83006245 23.41371277 20.94084953 21.82579402 21.81425457 2.079349487 1.939299735 2.109996069 3.42788561 3.955182395 2.480875662 3.715950067 2.951535781 3.501607289 3.400836976 3.253200751 3.4549627 4.014092522 2.431967451 1.817003944 "PE(20:3(5Z,8Z,11Z)/14:0)" 0.929643864 0.867541766 0.868722776 0.82125941 0.809565337 0.853883098 0.154324031 0.051682586 0.152641002 0.062992511 0.138252853 0.142887277 0.051922534 0.077948842 0.069939151 0.083681119 0.13451095 0.05718996 0.057013442 0.074927402 0.071995476 Methionyl-Glutamate 0.045697481 0.051429867 0.041164274 0.041479761 0.042932654 0.042789983 0.003257974 0.004234896 0.003799724 0.005852279 0.00640471 0.004574574 0.007764897 0.004281777 0.005521871 0.008078924 0.007304218 0.011212408 0.007767508 0.00527124 0.002791134 "PS(DiMe(11,5)/DiMe(11,3))" 0.480226217 0.546980885 0.566429744 0.510312403 0.520195366 0.522705873 0.045831504 0.045776396 0.051834579 0.074235313 0.064266551 0.067440239 0.084598764 0.046405603 0.059186307 0.057906986 0.069569387 0.089251559 0.07651391 0.069445704 0.040976339 "PE(20:3(8Z,11Z,14Z)/0:0)" 1.626203913 1.607090564 1.592241071 1.493514875 1.56670799 1.555596932 0.101357611 0.14793539 0.116763511 0.230619566 0.31621389 0.150759948 0.193792518 0.133749436 0.207640325 0.271319048 0.292654777 0.216977715 0.291818866 0.189211667 0.16138434 PE(18:1(9Z)/0:0) 18.43052644 18.07962264 17.97153392 16.72857783 17.46602267 17.19342229 1.306704253 1.676096117 1.627630073 2.38445432 2.990165901 1.679471693 2.061335395 1.548145741 2.548515209 3.156454343 2.29888716 2.418906408 3.016452354 2.014874859 1.712774493 PI(O-20:0/14:1(9Z)) 0.42401781 0.461887031 0.509822741 0.413365228 0.352545453 0.648339085 0.038418005 0.042730251 0.042332101 0.058254568 0.067179453 0.047803847 0.064791286 0.042796474 0.058159758 0.045340444 0.045259494 0.068791559 0.059019496 0.047122346 0.03970003 PS(22:0/0:0) 0.182196946 0.178468569 0.194087001 0.160840646 0.174555003 0.186744138 0.016608612 0.01778991 0.020645085 0.022983726 0.033018696 0.018363616 0.026373785 0.023564378 0.018012436 0.03109003 0.028775499 0.031387576 0.031669182 0.022439719 0.018050617 Sericetin Diacetate 0.283845043 0.296321701 0.244228017 0.273888502 0.254866952 0.271453279 0.027014961 0.033430528 0.025860857 0.045648245 0.019124041 0.01671377 0.048587234 0.015355398 0.037906351 0.021295681 0.023224931 0.062879522 0.055526508 0.043943191 0.00755903 Cys Glu Cys 0.037939017 0.034303637 0.028759901 0.029377132 0.028457202 0.027921645 0.002446235 0.002249727 0.002317082 0.005534397 0.003186622 0.003693898 0.008358388 0.003167866 0.003119374 0.00390565 0.004378226 0.005094819 0.003665739 0.005224161 0.002187778 PC(23:0/26:0)[U] 0.11731515 0.103035958 0.091651046 0.08613406 0.079267863 0.075002603 0.009059727 0.007074979 0.009484549 0.014173398 0.011338487 0.012177027 0.014124726 0.009710346 0.01168991 0.012204092 0.00904266 0.015711309 0.013207235 0.012406938 0.00757833 "DG(20:5(5Z,8Z,11Z,14Z,17Z)/0:0/20:5(5Z,8Z,11Z,14Z,17Z)) (d5)" 0.068187601 0.068226825 0.064581969 0.056857762 0.053354709 0.051888039 0.006152604 0.006106277 0.006031063 0.008878629 0.008244655 0.007573395 0.009813175 0.006375427 0.006795794 0.008226285 0.006439703 0.009637287 0.007821396 0.00816874 0.004829712 PS(18:0/19:0)[U] 8.969701482 9.127545844 9.384894493 9.038644382 9.053078201 9.081543699 0.8407383 0.693982806 1.013694014 1.530475845 1.396733637 0.727663839 1.402595338 1.144623763 1.254773116 1.163114653 0.973487851 1.439478509 1.691008903 1.056416424 1.034692443 TG(15:0/24:0/15:0) 0.077142567 0.080392726 0.065849076 0.065679866 0.061629767 0.049525877 0.0061535 0.004609504 0.007512081 0.009961038 0.009158415 0.008007396 0.01003144 0.007731351 0.007898263 0.010103599 0.006957108 0.012929943 0.010185339 0.008540424 0.005495392 DG(18:2n6/0:0/22:6n3) 0.434093442 0.405304946 0.381079919 0.354966112 0.369800824 0.370170792 0.068699392 0.025104129 0.066129865 0.031255978 0.063856672 0.067342737 0.024107666 0.035418166 0.033607229 0.036595228 0.058590793 0.026497084 0.026513605 0.034073369 0.032419748 "PC(P-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 0.822890192 0.750191728 0.713246774 0.696758591 0.74193807 0.68000176 0.0763783 0.097282347 0.075270578 0.117446675 0.11852463 0.106186007 0.115082238 0.082185809 0.081369596 0.119227273 0.096085258 0.139752265 0.129980851 0.105089907 0.064000009 "PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 5.723867752 5.723554856 5.63628059 5.232481893 5.448007009 5.403817315 0.505370954 0.494092134 0.48894425 0.769278007 0.980138131 0.72129837 0.905908628 0.620758866 0.529547284 0.914276206 0.893509295 0.87649735 0.915411995 0.678318413 0.456649383 "PI(O-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 0.315214632 0.314046871 0.295685052 0.29343735 0.273262735 0.265393558 0.030929308 0.027383569 0.033168389 0.038718806 0.032763634 0.033945372 0.045395831 0.031514095 0.033659026 0.033564361 0.029135165 0.04727367 0.040270467 0.037982103 0.024572488 "PC(20:4(5Z,8Z,11Z,14Z)/0:0)" 0.45941299 0.449551706 0.442406458 0.416281428 0.419300716 0.415560608 0.035830505 0.043918947 0.04331169 0.06728503 0.058462439 0.053522294 0.074826647 0.052609926 0.059868055 0.056059712 0.048902735 0.073996296 0.068032858 0.05127386 0.030186981 N-lactoyl-Phenylalanine 0.196920777 0.196113314 0.192184145 0.191672731 0.182844705 0.189783448 0.010087225 0.015218061 0.013670597 0.023184771 0.034399361 0.020581921 0.036658131 0.020203213 0.025722662 0.042185129 0.043918353 0.037836656 0.033919825 0.023749569 0.017835932 PG(21:0/0:0) 10.65207809 10.45001669 10.41504476 8.910385518 10.0180155 10.07281454 0.684339896 0.939478168 0.938466762 1.474421292 1.590981299 1.22688719 1.740914972 1.248160794 1.530010378 1.418785073 1.239514143 1.66316346 1.668482066 1.136478285 0.742067573 PGD2-d4 0.087220555 0.082621692 0.084964647 0.085234536 0.084891297 0.084654094 0.007347653 0.007629668 0.007803674 0.011819124 0.010160461 0.011775643 0.013227835 0.009258796 0.010813435 0.01171387 0.009771181 0.013224599 0.013537979 0.011578116 0.006968319 Galacturonic acid 0.065902425 0.07278021 0.062588318 0.059796564 0.061988121 0.063591766 0.007446204 0.004911459 0.003119986 0.012925566 0.008739224 0.008452999 0.010766302 0.007084763 0.003352071 0.00795643 0.00428101 0.016515835 0.012235731 0.012103998 0.00559373 "PI(18:3(9Z,12Z,15Z)/0:0)" 0.647289385 0.648661716 0.63393058 0.590188172 0.628410477 0.601744852 0.060900685 0.059611588 0.063632833 0.102791878 0.09233142 0.079473154 0.086372804 0.058760505 0.062932064 0.091042814 0.085782274 0.075304875 0.093566056 0.091273192 0.05715829 Pyruvic acid 0.013927783 0.014148837 0.016294394 0.01696425 0.018164459 0.018977636 0.001118733 0.0015855 0.001325276 0.002246284 0.00205137 0.002230486 0.003372693 0.002056902 0.002290526 0.002432593 0.00265512 0.003521411 0.002742482 0.002451944 0.001645837 gamma-Glutamyl-beta-cyanoalanine 0.03957942 0.038484956 0.037154298 0.025946708 0.037552435 0.035193754 0.002596432 0.003649053 0.003608259 0.004369976 0.006125332 0.00395341 0.005842625 0.003902556 0.004378117 0.0054456 0.004143276 0.005716856 0.005615576 0.004052834 0.002736761 Pro Arg Gly 0.359013771 0.368025724 0.363776842 0.340880041 0.319863803 0.275668398 0.035974384 0.033751834 0.036595656 0.052338395 0.045336354 0.043169467 0.046806768 0.036617599 0.040923208 0.045361304 0.040446135 0.05584065 0.050030436 0.047747574 0.026126962 PE(22:1(13Z)/14:0) 2.338656686 2.405164889 2.275051214 2.197908937 2.147837186 2.285509654 0.256321133 0.161182717 0.235881465 0.34629648 0.330595756 0.173879996 0.301255691 0.263776999 0.287028389 0.268920364 0.220551773 0.344315174 0.375707409 0.263083656 0.228864193 "TG(21:0/22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]" 0.049525962 0.046734563 0.038918845 0.038661529 0.047022086 0.037813428 0.003541593 0.0038326 0.004580734 0.006005357 0.004853135 0.005322347 0.007371879 0.005371066 0.004226488 0.005186506 0.004292303 0.007828106 0.006880492 0.005153677 0.003877808 N-lactoyl-Leucine 0.379306834 0.377333996 0.376972758 0.372794264 0.373439549 0.379101867 0.019607759 0.027585636 0.026055096 0.043400724 0.064942939 0.037319374 0.066376822 0.039085856 0.047309072 0.074290473 0.092652474 0.078129486 0.071011645 0.051495555 0.041069345 Purine deoxyribonucleoside;Purine 2'-deoxyribonucleoside 0.044663745 0.04295923 0.042443492 0.04264576 0.035919891 0.027152465 0.003763913 0.002797287 0.004796606 0.006788383 0.005819287 0.004413793 0.005293927 0.004235581 0.004590691 0.005444071 0.00530677 0.009440041 0.006388743 0.006292934 0.002778684 Asp Gly Asp 0.029635216 0.027444059 0.02474092 0.025266641 0.028111329 0.025941842 0.001430916 0.002309923 0.001581633 0.003225184 0.004741174 0.0028136 0.004769023 0.00247882 0.003689094 0.005948211 0.00643511 0.006326466 0.005098246 0.003199484 0.00254196 "PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 24.64301348 24.69150208 24.32391326 22.06941693 24.60405426 24.22344917 1.829641698 2.132414055 1.946849585 3.846657641 4.86163988 2.956812903 3.139203044 2.328529417 2.833436588 4.570308969 3.529467786 3.013743431 4.422106666 3.283055931 2.320783055 "TG(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3]" 0.091238654 0.077425731 0.069954004 0.069013403 0.068305988 0.058917398 0.006444839 0.007058681 0.007512105 0.010322657 0.009043214 0.009335293 0.011448065 0.006765992 0.008925168 0.009081613 0.008177587 0.013359594 0.011923412 0.008783992 0.0069477 PI(20:0/18:1(9Z)) 0.062202129 0.061489443 0.050222515 0.044842822 0.042091433 0.047574531 0.004363149 0.004502239 0.003476334 0.007577328 0.006341712 0.006543249 0.006772546 0.006285368 0.00514469 0.006774531 0.005872786 0.009150762 0.006708158 0.007666509 0.004803923 Prostaglandin E2-PEG11-biotin 1.371834121 1.341166312 1.242700534 1.108735399 1.174605092 1.171374601 0.130481083 0.111170879 0.112013805 0.202082349 0.13178694 0.142956247 0.185391249 0.127641568 0.121777193 0.131123325 0.111626943 0.18298238 0.147788009 0.183958517 0.080180799 CL(8:0/8:0/i-13:0/i-14:0) 0.588606034 0.591021301 0.574143197 0.551866167 0.559536563 0.544958834 0.032413214 0.054730904 0.035976316 0.098253447 0.134873211 0.059044365 0.076692983 0.05985835 0.060152918 0.127111195 0.091988298 0.070408743 0.125823181 0.072967413 0.05728397 Coriandrin 0.036767963 0.034139396 0.034502807 0.030672175 0.033251624 0.032425188 0.002211257 0.003195348 0.003044758 0.004664434 0.004033985 0.004052694 0.005692018 0.003313721 0.003418349 0.004941053 0.005220922 0.005853162 0.004304801 0.003952418 0.002472704 Oxalosuccinic acid 0.149763502 0.169495234 0.17431442 0.151942668 0.118480232 0.134126199 0.016611532 0.013841414 0.013736289 0.0213654 0.020628945 0.019150449 0.022036579 0.016893943 0.020036929 0.021471333 0.019015897 0.023168025 0.019255534 0.019408682 0.01366425 "PE(DiMe(13,5)/DiMe(9,5))" 1.670643172 1.807720999 1.720542704 1.694712462 1.711990622 1.610217214 0.112666812 0.24758492 0.180837794 0.311820565 0.235111694 0.273694525 0.338350808 0.205229366 0.239705355 0.28209466 0.246319329 0.335306467 0.322856401 0.279430292 0.173244382 LysoPA(22:0/0:0) 2.496210545 2.47585451 2.47978274 2.167135926 2.377622128 2.380437322 0.158765623 0.231299205 0.230253679 0.355428116 0.386542485 0.297805229 0.430466256 0.314545087 0.382910781 0.348133778 0.310186849 0.386147016 0.407785582 0.268806505 0.186885801 "PC(DiMe(11,3)/DiMe(9,5))" 0.600994069 0.606734297 0.599512779 0.562948068 0.577937026 0.588324791 0.056402228 0.07557029 0.047840866 0.080543056 0.095880031 0.07469377 0.078944713 0.069158734 0.058021765 0.08866532 0.071328306 0.073679282 0.087926427 0.074730589 0.051562532 Gln Val Lys 0.558969119 0.529760945 0.587384563 0.546742754 0.572597162 0.561696635 0.045338271 0.049932463 0.053607486 0.085241768 0.077225056 0.078197645 0.086979683 0.06437991 0.077886073 0.069140205 0.068748349 0.094273091 0.0884374 0.070255857 0.045685961 Docosahexaenoyl Serotonin 0.034822527 0.031851702 0.031329313 0.019527934 0.026738861 0.027423985 0.00215422 0.003058585 0.002126901 0.004594323 0.00513102 0.004192104 0.005793877 0.003732277 0.003871784 0.001989345 0.004490103 0.004680145 0.004843441 0.003572587 0.00207792 Phloionolic acid 0.16786928 0.173515548 0.174775425 0.15392942 0.153152063 0.153690167 0.017054935 0.015696675 0.015251079 0.023357356 0.022606207 0.019942668 0.025958996 0.02013633 0.018919828 0.021895635 0.017640573 0.021684449 0.022773664 0.019316868 0.013321044 "PC(22:5(4Z,7Z,10Z,13Z,16Z)/P-18:1(11Z))" 6.129238823 5.899410358 6.183415761 5.75542932 5.860687207 5.769651731 0.548484589 0.633850184 0.588271461 0.850923967 0.779376851 0.801394688 1.006948621 0.655421058 0.790099681 0.839700683 0.740452022 1.082553404 0.896316326 0.734056297 0.537173006 Tyr Trp Cys 0.132026842 0.124443872 0.110485027 0.108175088 0.115645844 0.09288695 0.012376937 0.010298936 0.011662562 0.017009436 0.013711672 0.014776544 0.018927435 0.012459742 0.013279664 0.015266319 0.013012741 0.019106372 0.017131827 0.014603092 0.008709405 "PE(22:4(7Z,10Z,13Z,16Z)/0:0)" 8.279441304 8.161581202 8.13877888 7.036879298 7.800564934 7.803147023 0.523661611 0.757622955 0.75443562 1.144915516 1.268814276 0.975702359 1.398718054 1.021960607 1.223468485 1.132765882 1.014178571 1.252607039 1.319793466 0.874979092 0.617152454 Prostaglandin D2-1-glyceryl ester 0.037827448 0.0358834 0.031881422 0.03527826 0.029921065 0.032426841 0.004127705 0.004148509 0.003450765 0.004470723 0.004629758 0.003681679 0.004864637 0.004369827 0.003612931 0.0037964 0.004222479 0.00542033 0.004892492 0.004249594 0.002689804 Galß1-3GalNAcß1-3Gala1-4Galß1-4Glcß-Sp 0.07491586 0.072802561 0.055677514 0.064706669 0.058810644 0.040627193 0.005648959 0.004430374 0.007342833 0.008075809 0.007286888 0.007183738 0.009929677 0.006962024 0.007426006 0.008050226 0.006750139 0.01230137 0.010227834 0.007903086 0.005082293 "Deoxycorticosterone acetate;21-Acetoxypregn-4-ene-3,20-dione;Percotol" 2.364871226 2.222277218 2.498423058 2.338263551 2.46123858 2.38753587 0.19334032 0.212653113 0.229986851 0.357279516 0.330202719 0.33248562 0.363710273 0.279650023 0.326762711 0.296501963 0.289696341 0.405276635 0.376046584 0.298915851 0.193508296 Phe Arg Pro 0.258076575 0.25264804 0.301067073 0.270216845 0.291403583 0.291402646 0.021622306 0.025925634 0.022413012 0.034652058 0.03920357 0.030176845 0.039919803 0.029257611 0.029421036 0.033744169 0.030449334 0.057100247 0.04210131 0.029080893 0.022437757 PC(O-12:0/2:0)[U] 0.608247167 0.611582162 0.569028301 0.566571673 0.588237094 0.545098001 0.046288103 0.045939155 0.058349696 0.092924494 0.087090262 0.08053398 0.080290113 0.071277708 0.083715356 0.097230079 0.081111581 0.075686261 0.097471921 0.099274256 0.053806503 PI(O-16:0/20:1(11Z)) 0.160326592 0.142657843 0.182310897 0.10701176 0.115699966 0.112096178 0.010348212 0.015630414 0.010665846 0.016407778 0.02096848 0.011637596 0.015157662 0.012234549 0.010069193 0.013689557 0.010244226 0.018908884 0.013029974 0.01264715 0.011727018 "PA(22:5(4Z,7Z,10Z,13Z,16Z)/22:0)" 4.046975775 4.168882708 4.253382529 4.049144411 4.066158669 4.086112945 0.374288827 0.306298602 0.460804249 0.69638502 0.638688166 0.301540906 0.631220635 0.517782123 0.570035651 0.524061375 0.425505797 0.664684745 0.778186588 0.457968834 0.473473116 "PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 0.738127227 0.72158134 0.716017349 0.701422475 0.733421265 0.705001317 0.038465601 0.078111005 0.065863916 0.123010225 0.09344235 0.098967464 0.137254267 0.080530824 0.114177045 0.067152646 0.120613933 0.169056523 0.117984332 0.102350441 0.027752001 Ile-Trp-OH 0.060399285 0.052872951 0.051469912 0.058028116 0.052330048 0.052280943 0.00549352 0.005970456 0.005065998 0.007425085 0.007769215 0.00664675 0.008150773 0.006026332 0.005303026 0.005489079 0.006703006 0.007789262 0.007576338 0.006057387 0.004579463 "(13S,17R,20S)-delta14-16-NeuroF[16R,19R]" 0.011327503 0.011837077 0.01008424 0.009857063 0.012623671 0.009398475 0.000540543 0.000672905 0.000407391 0.001407851 0.001665728 0.001049893 0.001495694 0.001012561 0.001386507 0.000982682 0.003671111 0.001259594 0.00299109 0.001212802 0.000755077 Galabiosylceramide (d18:1/12:0) 0.623137956 0.638845967 0.583757471 0.607844721 0.591829351 0.617006708 0.061579178 0.064957147 0.05238884 0.084424452 0.08597967 0.075740408 0.083820017 0.070219992 0.071718634 0.084435222 0.067498349 0.07375205 0.08309074 0.075741306 0.049813659 "PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:0)" 1.444565926 1.464055423 1.489282184 1.398005318 1.50455941 1.470017897 0.158405441 0.10726436 0.145891202 0.2353455 0.212062646 0.111557218 0.191571807 0.175562316 0.186149031 0.175925948 0.144740494 0.20347364 0.245691441 0.158671103 0.148621363 "PS(22:2(13Z,16Z)/22:4(7Z,10Z,13Z,16Z))" 0.119515933 0.116891596 0.098757965 0.097589099 0.098673193 0.096669831 0.009190839 0.009494872 0.006899002 0.016405979 0.014436495 0.01377053 0.0142031 0.010243421 0.011051267 0.014062463 0.014020176 0.015050253 0.016653111 0.013062821 0.009364018 His Glu Arg 0.788422278 0.7296499 0.934179423 0.883150038 0.869003989 0.857685511 0.045436982 0.048986203 0.051691495 0.077399672 0.07409822 0.067918507 0.085943416 0.061853161 0.068747529 0.069966105 0.070800392 0.12005332 0.08319583 0.064150896 0.039432297 "ent-Cassa-12,15-dien-2beta-ol" 0.173071025 0.155347017 0.23289722 0.207932454 0.204920878 0.201792982 0.021726295 0.021467415 0.019126703 0.029593645 0.026968664 0.027323509 0.032209958 0.023193819 0.022296986 0.022155431 0.02298896 0.026078623 0.027706566 0.028416315 0.018214547 N-palmitoyl glutamine 0.152506655 0.149971778 0.133757423 0.136699638 0.136914342 0.142343844 0.009516788 0.007210669 0.017236272 0.02168587 0.027369497 0.01879095 0.032572396 0.013311582 0.016048577 0.0102767 0.022098902 0.027043034 0.032151403 0.018621338 0.010142515 N2-Acetyl-L-aminoadipyl-delta-phosphate 0.052400894 0.050187343 0.044493859 0.040029031 0.047570127 0.042667639 0.003932381 0.004188056 0.004325693 0.005503831 0.00626339 0.0056046 0.007465973 0.004965422 0.004420769 0.006297802 0.005664627 0.009138495 0.006500796 0.005861152 0.003194815 Neuromedin N (1-4) 0.091388407 0.090116804 0.080504556 0.07084841 0.075321311 0.074657504 0.009191889 0.007638616 0.008604028 0.011538119 0.013054114 0.007317601 0.014487231 0.011260068 0.012986095 0.011646827 0.010695015 0.014704643 0.01495942 0.009287162 0.004578003 Tyr Pro Glu 0.036019032 0.026510668 0.030682613 0.029537587 0.034760196 0.033376081 0.002930893 0.003070398 0.003361676 0.005759203 0.005068241 0.004701745 0.005133647 0.003895503 0.005084695 0.003967031 0.00530756 0.005932707 0.004535566 0.00440225 0.002642733 Pro Gln Asn 1.42300241 1.393564053 1.520973817 1.411007312 1.448634667 1.42834737 0.1485097 0.143874492 0.131994323 0.205235923 0.201975835 0.187174995 0.216325961 0.160869074 0.157013413 0.167477509 0.165975483 0.241215889 0.197176059 0.176075918 0.111672804 "PI(19:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 0.26475928 0.229063753 0.166565704 0.162898341 0.170147751 0.232852115 0.014900669 0.02294884 0.019347266 0.030974167 0.021920981 0.021494611 0.026992608 0.01938233 0.023317347 0.022400603 0.019983542 0.028522155 0.022927176 0.033334159 0.009042279 Isorhamnetin 0.028761362 0.029437841 0.027438676 0.023590237 0.021291939 0.024264309 0.00254739 0.002073113 0.00278401 0.003922842 0.003857251 0.002405408 0.004187986 0.003196576 0.003195038 0.003869117 0.003701269 0.003217254 0.003959786 0.002930646 0.003050796 Maleic acid homopolymer 0.036965907 0.038512393 0.035432277 0.036084153 0.031679822 0.03482574 0.002798525 0.00317891 0.004018128 0.005080232 0.005403914 0.003780227 0.005793286 0.004857494 0.003772464 0.003112659 0.005344874 0.005002255 0.006199036 0.004699925 0.004581249 N-gamma-Glutamylglutamine 0.012073929 0.011040238 0.010450798 0.007821114 0.010010659 0.007990788 0.000511631 0.000632969 0.0009645 0.00135613 0.001454771 0.001006853 0.001291588 0.001579046 0.00115257 0.001452868 0.004951024 0.001609166 0.001570948 0.001255423 0.001013687 Ganglioside GM3 (d18:0/12:0) 0.051977985 0.047729916 0.039762108 0.037941186 0.03117599 0.037724286 0.003484613 0.003724703 0.002572029 0.005495202 0.006430955 0.003359799 0.004933868 0.003668212 0.006891427 0.007422158 0.004502955 0.006799749 0.008232435 0.004023619 0.004106716 Trp Arg Cys 0.034801231 0.0363145 0.033416536 0.02921456 0.025613116 0.030968814 0.002657443 0.002723617 0.002550976 0.00426954 0.005196 0.003593603 0.004533704 0.00342694 0.003535793 0.004927801 0.003601922 0.007934447 0.004542333 0.003635307 0.002154997 Isolimonic acid glucoside 0.138405989 0.136874672 0.137637765 0.111698272 0.103738676 0.096153694 0.011056126 0.010238612 0.010268275 0.020593413 0.017662239 0.014153423 0.022741489 0.01703412 0.01850985 0.022886351 0.014837122 0.014084925 0.020716887 0.013309552 0.009443095 Ganglioside GA2 (d18:1/12:0) 8.080935523 8.213844962 8.136315242 7.732656118 7.76972963 7.757381407 0.511700218 0.711160615 0.665562543 1.000542314 1.665656002 0.910714861 1.235405925 0.93469481 1.201886554 1.489676021 1.302076805 1.189108571 1.458867283 0.83449087 0.728361241 "ent-15,16-Epoxy-1(10),13(16),14-halimatrien-19-oic acid" 0.044727631 0.047127235 0.040467744 0.039089003 0.047734427 0.04465342 0.00179369 0.003299797 0.002882975 0.005636613 0.007475627 0.005005523 0.009452606 0.006194641 0.00641566 0.005195138 0.00670407 0.009558449 0.009070684 0.005022643 0.004352318 PE(20:1(11Z)/0:0) 0.915215104 0.890730337 0.89016638 0.882589666 0.856174797 0.845879985 0.083930959 0.080349646 0.067285426 0.129188479 0.161049513 0.075641974 0.098953941 0.078424375 0.130558939 0.120886616 0.117804908 0.14743274 0.167613346 0.089594863 0.085769561 Pipercyclobutanamide A 2.01812071 2.020866088 1.945455295 1.825282922 1.882406942 1.875861666 0.173236391 0.174344211 0.196279783 0.267254452 0.332466066 0.253025985 0.323216127 0.229390441 0.181263539 0.308496118 0.349059989 0.302998412 0.311456483 0.229818898 0.213669212 CL(8:0/8:0/12:0/12:0) 0.196881112 0.190735542 0.171119184 0.160092524 0.165595528 0.168157763 0.012211265 0.015635652 0.012406357 0.030740719 0.043071759 0.020560835 0.018896887 0.014514857 0.019010297 0.040820692 0.030482223 0.023146545 0.038691459 0.026373874 0.016952927 Methyl isobutyrate 0.016975435 0.016574412 0.009681433 0.011071631 0.010759892 0.010564229 0.001280594 0.001106764 0.000927912 0.001393247 0.001916351 0.001355211 0.002573594 0.001169023 0.001208735 0.001465754 0.001804607 0.001930901 0.001677024 0.002578932 0.001276831 Donhexocin 0.043791379 0.039798583 0.040998921 0.034577329 0.037049741 0.039049544 0.003141 0.003652989 0.003642779 0.005508779 0.005511651 0.00552397 0.005704019 0.005299649 0.005311479 0.004201692 0.005483035 0.005685632 0.005553144 0.005123886 0.003600333 PG(16:0/0:0)[U] 0.783850994 0.829895758 0.820825337 0.894371298 0.888466588 0.841985554 0.055903381 0.056349377 0.058616614 0.099722746 0.126235987 0.061828701 0.130502386 0.113434841 0.168327646 0.176618593 0.109404121 0.203143363 0.245509805 0.105552297 0.105765709 "DG(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/0:0)" 0.120784735 0.124091776 0.130353545 0.114320471 0.105424381 0.102010728 0.010730744 0.01264165 0.012087221 0.016745482 0.014889993 0.015393243 0.018288113 0.013370212 0.014136949 0.014531607 0.013528258 0.022325325 0.015692491 0.014707324 0.00928821 "PS(17:1(9Z)/22:2(13Z,16Z))" 10.96417801 10.42877233 10.65624049 10.27265054 10.38882284 10.47315772 1.037360348 0.987909173 1.080826709 1.545260096 1.348960698 1.497800616 2.169496965 1.21536663 1.439534307 1.34486169 1.342117605 2.049326231 1.566600785 1.374018417 0.920436438 "PA(17:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 0.167473296 0.167201251 0.151225101 0.145298431 0.135933995 0.140536498 0.014580647 0.01440634 0.015728037 0.02410589 0.02155539 0.02190456 0.024155534 0.016962273 0.021644148 0.019995834 0.018765471 0.020399855 0.022581641 0.020687594 0.013368393 PIM1(18:0/18:0) 0.193560327 0.209388312 0.125505864 0.113072685 0.105198747 0.107730251 0.01207133 0.016055448 0.017020871 0.020434018 0.013399096 0.011926933 0.018969323 0.018961427 0.013392802 0.014349021 0.011623701 0.01842892 0.018238247 0.016378301 0.008076429 Thr Tyr Asp 0.084723609 0.07324275 0.074857121 0.07738482 0.072850704 0.057368192 0.007677843 0.005361166 0.007690674 0.008973517 0.009331155 0.009388816 0.011407149 0.008772754 0.008505197 0.010009276 0.008941023 0.012863905 0.010926103 0.010098399 0.005567052 "TG(22:4(7Z,10Z,13Z,16Z)/o-18:0/22:4(7Z,10Z,13Z,16Z))" 0.029534652 0.02676934 0.031002024 0.023628719 0.028881815 0.020056061 0.002183984 0.002163229 0.002489656 0.003877332 0.003164565 0.003670474 0.004633022 0.004158338 0.003488137 0.003155327 0.003267826 0.005234318 0.003815118 0.003140974 0.002279158 Asp Arg Asp 0.201352236 0.19151544 0.237429751 0.212067856 0.193552732 0.19742354 0.021832936 0.021261527 0.018480646 0.029041941 0.030718695 0.025586092 0.033598949 0.02359769 0.026191019 0.025466001 0.024078433 0.027256865 0.028693017 0.023961819 0.015859128 PC(O-14:0/2:0)[U] 0.764629996 0.759854409 0.726669538 0.738160473 0.742884696 0.736889968 0.041005541 0.069767398 0.03665402 0.108259387 0.114917786 0.101000415 0.0997352 0.080763626 0.116394668 0.151665436 0.096799385 0.1023172 0.14152601 0.114519683 0.068711817 Panaquinquecol 2 0.298708808 0.313843333 0.305797043 0.280730611 0.310867513 0.277273006 0.031226579 0.030651813 0.029833799 0.045519715 0.037886517 0.039481066 0.042727464 0.032438133 0.031254173 0.036062653 0.027841697 0.048673913 0.038219204 0.041051359 0.02184076 N-lactoyl-Methionine 0.061886172 0.064302155 0.05377875 0.05514067 0.05908553 0.060647506 0.003297995 0.005216414 0.004424945 0.006635045 0.010670469 0.007180723 0.010254944 0.005902343 0.007312899 0.013471755 0.01361068 0.0132085 0.010283429 0.008440815 0.006319002 "PI(O-16:0/20:2(11Z,14Z))" 0.299496325 0.28476985 0.245665152 0.262019159 0.274911723 0.256223299 0.022853059 0.029796871 0.026095535 0.042551998 0.036194715 0.039439615 0.03661819 0.03364842 0.026164134 0.037164858 0.026454036 0.04018361 0.036956193 0.038512111 0.022504744 PC(16:1(9Z)/0:0)[U] 0.132896711 0.13167369 0.12871417 0.110410949 0.11684171 0.120644861 0.007206418 0.009714798 0.009906399 0.013311574 0.01997114 0.011572938 0.017502583 0.012450978 0.020499682 0.024387904 0.020410112 0.017657838 0.023057789 0.011847865 0.011271782 Marmesin rutinoside 0.330919444 0.314084821 0.319646903 0.315379669 0.334927571 0.324795162 0.026219627 0.030735414 0.028303166 0.038649633 0.041917931 0.0344019 0.048297302 0.03455864 0.036136778 0.043404473 0.033378388 0.064533144 0.048434562 0.031467201 0.025869305 PG(a-13:0/i-24:0) 5.403631785 5.045116914 5.297082175 4.967186292 5.016904124 5.029974149 0.497125242 0.493218038 0.513403606 0.720540527 0.648042004 0.733167974 1.071493123 0.593078944 0.702176433 0.634333495 0.661435238 0.9901779 0.772004226 0.663666871 0.444538973 Idebenone 0.31850752 0.305186525 0.308459066 0.324976569 0.307879711 0.298981121 0.037426897 0.030324872 0.030443317 0.042237115 0.041536628 0.037866161 0.048819231 0.038898964 0.035443057 0.036907108 0.036317857 0.047781791 0.04277907 0.038367974 0.024802393 "Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside" 1.142982972 1.122726185 1.057304846 1.034040969 1.046744556 1.01024938 0.080328948 0.134076581 0.110000093 0.161268652 0.096590494 0.135721601 0.194192952 0.114929498 0.112097878 0.126828417 0.176386712 0.131174213 0.142604219 0.142564995 0.06963554 PI(16:0/0:0) 18.93534478 18.70770827 18.25910629 17.50082352 16.70449148 16.73645972 1.665881148 1.513978032 2.206014422 2.761214092 2.289394592 1.861491101 2.644983032 2.224576672 2.124794494 2.168800005 2.595129711 2.19572822 2.773865591 2.182699207 2.077880852 Cyclodehydroisolubimin 0.025802131 0.025151805 0.024174486 0.023357196 0.023297059 0.023905846 0.001518893 0.001427249 0.001439013 0.0021645 0.002244536 0.002030778 0.002211186 0.001837881 0.001954165 0.002015841 0.002371791 0.002250757 0.002053408 0.0017653 0.001448916 Prostaglandin G2 2-glyceryl Ester 0.048492946 0.046566029 0.042291183 0.034873426 0.036744649 0.041417715 0.00566253 0.004095057 0.004127287 0.005656168 0.004884716 0.004944449 0.007237785 0.005424224 0.005205752 0.004747463 0.00468001 0.006876422 0.005816102 0.005628854 0.003757005 PA(P-16:0/20:1(11Z)) 0.045060429 0.044141651 0.038951347 0.041625667 0.039162877 0.036132188 0.003890439 0.003075922 0.002705862 0.005717131 0.004757988 0.005214262 0.005253556 0.004809815 0.003409057 0.005577037 0.004272242 0.00545058 0.004779366 0.006210897 0.002905376 Trp Arg Arg 0.085162661 0.099947986 0.104861275 0.103229386 0.117815733 0.113991322 0.005715723 0.006303994 0.006502588 0.012656366 0.014734811 0.006723596 0.014781424 0.012755987 0.017937549 0.020134221 0.013175408 0.024353714 0.033847379 0.014558184 0.014925637 PI(22:1(11Z)/20:0) 0.039862388 0.037279619 0.040026783 0.037259403 0.035471944 0.043634978 0.004673834 0.00546546 0.003418546 0.00626922 0.003950573 0.004556624 0.005869965 0.004971058 0.004591183 0.004930851 0.003508528 0.004342574 0.005234551 0.005934018 0.003516464 omega-Cadinene 0.002672333 0.003059291 0.003201904 0.002410224 0.003800351 0.002993227 0.000141099 0.000268174 0.000234714 0.000426131 0.000462122 0.000411763 0.000439211 0.000413718 0.000347709 0.000247004 0.000420528 0.000592581 0.00054871 0.000363536 0.000248815 Ile His Gln 0.047186766 0.051739586 0.044139352 0.033153392 0.043000379 0.043209034 0.005784095 0.004653873 0.003872068 0.007549829 0.007655399 0.005643013 0.006583891 0.005371227 0.00531677 0.005341186 0.007887771 0.006597605 0.006606351 0.006073496 0.003319945 PI(15:1(9Z)/22:0) 1.837331358 1.881237423 1.903375843 1.788076009 1.830771392 1.884863777 0.154699304 0.225866652 0.174979795 0.263348151 0.261083448 0.25302811 0.27227898 0.19312561 0.243532357 0.295266254 0.245719734 0.322179508 0.304638854 0.210200981 0.173976926 "PE(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z))" 0.090538865 0.084135689 0.073932461 0.06784499 0.082150781 0.070552424 0.00687601 0.006389707 0.007829645 0.010695735 0.009173358 0.010209067 0.010044744 0.008835196 0.010862195 0.009504018 0.007939726 0.011521306 0.011508209 0.009271513 0.005976552 PG(21:0/20:1(11Z)) 0.324784445 0.324944985 0.274232204 0.252497072 0.270230534 0.275097908 0.026719873 0.039499996 0.032450885 0.0508927 0.043460648 0.038824089 0.044654707 0.030761971 0.030983743 0.04573758 0.03808956 0.047885146 0.049983571 0.032624387 0.02362373 PG(20:1(11Z)/0:0) 1.204468571 1.193909128 1.174878719 1.148987674 1.071898633 1.069427955 0.107826492 0.097670186 0.143688794 0.179670336 0.148565234 0.121351626 0.172746057 0.146145847 0.141126895 0.141631937 0.169698649 0.142708212 0.178965612 0.141130298 0.134730158 N-Acetyl-D-galactosaminyldiphosphoundecaprenol 0.559203424 0.559870583 0.521990841 0.447963565 0.471554886 0.476861126 0.047014062 0.040430833 0.044108927 0.073216098 0.111831613 0.061470054 0.074422068 0.059007033 0.078686005 0.085675197 0.091968179 0.069589109 0.091416631 0.051709208 0.043750711 "PGP(22:5(4Z,7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 0.070359553 0.074669915 0.062220596 0.05620548 0.047431729 0.050557216 0.007041818 0.006453766 0.004790456 0.008543577 0.006605513 0.006735789 0.007013165 0.005800443 0.006000684 0.006601994 0.00613837 0.008772304 0.007351091 0.007980143 0.00450223 Neurokinin A;Substance K;Neuromedin L 0.283189727 0.283172194 0.226510613 0.213129253 0.213607866 0.214753863 0.022558162 0.024719799 0.020501308 0.042761572 0.0391132 0.02816946 0.036311993 0.027707435 0.028867377 0.031578411 0.02579396 0.024560906 0.039659767 0.029042306 0.017554481 Tyr Ile Gln 0.518732045 0.532817795 0.508510685 0.495832538 0.502550963 0.472105309 0.041019066 0.047369859 0.043110142 0.069050336 0.074020441 0.067776024 0.0735517 0.055718854 0.057853534 0.070470164 0.065067723 0.068760158 0.075094133 0.056831438 0.033805274 Loquatifolin A 0.046516954 0.029677623 0.023909597 0.027280125 0.026447985 0.022738721 0.001819873 0.002107805 0.002232827 0.004018906 0.003207348 0.003787756 0.003973145 0.002854802 0.003408644 0.003418587 0.004041644 0.005640519 0.003716309 0.003144232 0.001937226 "CL(8:0/8:0/11:0/18:2(9Z,11Z))" 0.037100412 0.035923424 0.048137996 0.042024629 0.036688873 0.037301115 0.003579122 0.003131275 0.003061604 0.004553037 0.00581556 0.003949545 0.006293503 0.004886178 0.003931829 0.005531034 0.004238096 0.007282482 0.005964532 0.003532442 0.002800768 LPIM3(19:0/0:0) 0.053031603 0.055233362 0.055291174 0.041479922 0.051430105 0.048083396 0.005594283 0.004170611 0.005861374 0.006357829 0.005141323 0.005345873 0.008193322 0.004027924 0.006057433 0.005099613 0.005434357 0.008617232 0.006603297 0.006091822 0.004087755 gamma-Glutamylasparagine 0.077961742 0.071770246 0.070272772 0.063829663 0.070467413 0.069067225 0.000844422 0.005713574 0.000111442 0.011080968 0.015473397 0.000192696 0.018892952 0.003655606 0.010379345 0.02238063 0.011243671 0.005743183 0.040112177 0.004568317 0.009385577 "PIM2(18:2(9Z,12Z)/16:2(9Z,12Z))" 0.105868124 0.110034229 0.083849401 0.078386168 0.071225636 0.077520922 0.007760175 0.008543256 0.007450458 0.011529096 0.013474154 0.009466768 0.013121553 0.007589945 0.00908414 0.010221881 0.010691458 0.009275754 0.010695081 0.009195031 0.005623216 Pro Arg Ala 0.281848797 0.273988882 0.268640712 0.253190472 0.213824431 0.198460468 0.027820825 0.024336593 0.026896002 0.037687997 0.035670907 0.032509135 0.032956173 0.025002034 0.031133047 0.03317069 0.02879532 0.041406421 0.037432581 0.033663065 0.018344581 N6-cis-p-Coumaroylserotonin 0.036087257 0.036082629 0.028536105 0.032253017 0.031333819 0.031437956 0.003754316 0.003410302 0.003446289 0.004922005 0.0045145 0.003771428 0.004969981 0.003780184 0.003705683 0.00407307 0.003856284 0.003786906 0.004531359 0.004184425 0.002613398 PS(15:0/22:1(13Z)) 6.973980646 7.653792026 8.417930032 7.567953034 7.542170977 7.551907648 0.645720993 0.739862733 0.87632542 1.072879323 1.111718296 1.143712359 1.889651378 0.954995417 1.11072932 0.962926269 1.282204095 1.479725345 1.274184328 1.153000894 0.823159935 "PA(20:2(11Z,14Z)/15:0)" 0.223723886 0.224650386 0.259934697 0.232872067 0.251258382 0.24747806 0.018273854 0.024327942 0.019612334 0.028524315 0.033808615 0.026767475 0.036658386 0.022883209 0.025191829 0.029643371 0.025702902 0.047588413 0.035371993 0.022743461 0.018943515 PA(P-16:0/16:1(9Z)) 0.85801188 0.778921546 0.903232604 0.842286129 0.894112004 0.860657169 0.063935213 0.073439339 0.082206191 0.131663911 0.122125933 0.127439699 0.133542787 0.103365331 0.125987023 0.106908476 0.109578035 0.125911084 0.139794522 0.105962396 0.070659752 ent-16a-Hydroxy-17-acetoxy-19-kauranal 0.123568609 0.129253685 0.122819354 0.106640699 0.115553786 0.120663247 0.006814709 0.009034386 0.006964079 0.019173337 0.027531627 0.019267423 0.033877519 0.013319395 0.013117969 0.013421262 0.019770475 0.028501068 0.023351762 0.011536409 0.006264505 "PS(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 4.966775654 4.993493391 5.09138562 4.891319922 4.946135701 4.984087245 0.416055968 0.576915769 0.448446835 0.686289177 0.689982755 0.701254389 0.689810529 0.543398142 0.61935553 0.791061461 0.636076143 0.756281032 0.767764067 0.585971492 0.444341842 Uridine 0.774609471 0.788149459 0.791769345 0.729808016 0.767316822 0.730425823 0.059840738 0.073731399 0.072604691 0.100448123 0.10635736 0.104359893 0.110641315 0.091069018 0.084016432 0.111791543 0.104706571 0.152801702 0.127275411 0.088754333 0.058797925 Trp Ser His 0.076464834 0.088700026 0.145797985 0.122801434 0.096086965 0.107539466 0.008281066 0.009753278 0.009606337 0.014412837 0.018137582 0.014932533 0.021040596 0.016606658 0.015385248 0.016798939 0.014347263 0.02269092 0.018214726 0.011585675 0.007843951 Val Met Trp 0.532530746 0.533416406 0.544359345 0.512537139 0.510254106 0.499966115 0.045862292 0.051170186 0.051787615 0.075475642 0.06569252 0.073965099 0.085355497 0.061506659 0.075782767 0.08509896 0.064605777 0.106737647 0.073812439 0.065361161 0.036089323 "PS(20:3(8Z,11Z,14Z)/21:0)" 7.675535082 8.156435192 8.424273301 7.813443351 7.820707111 8.415083373 0.643780724 1.00065776 0.797462772 1.376284678 1.024004292 1.322431556 1.32946888 1.021167824 1.115886096 1.215073234 0.837647865 1.56004148 1.152668393 1.220698839 0.511551453 Cytidine monophosphate N-acetylneuraminic acid 1.01119781 1.018966093 0.962670417 0.863145789 0.891693273 0.875682809 0.067867779 0.114437977 0.102174526 0.142501555 0.085517832 0.118699673 0.16883892 0.099384016 0.110140235 0.100337202 0.134537915 0.122653977 0.124043349 0.11261745 0.072537084 Prostaglandin E2 p-acetamidophenyl ester 0.182088625 0.206977793 0.192783869 0.213910727 0.203456147 0.233054995 0.013364615 0.012760767 0.012545781 0.023700791 0.030593949 0.014927764 0.024877418 0.025663925 0.034947903 0.040588439 0.028944202 0.041771574 0.054114119 0.021672261 0.023522257 "Cyclic di-3',5'-adenylate;Cyclic di-AMP" 0.094322237 0.084128245 0.073644934 0.05211671 0.066962891 0.06326684 0.006210224 0.010474911 0.006510254 0.009600509 0.005617636 0.009013736 0.011803374 0.005384392 0.005550897 0.010403902 0.012583612 0.012924178 0.009264077 0.01029476 0.003018037 "PA(24:0/18:3(6Z,9Z,12Z))" 0.688164793 0.654204879 0.806990735 0.700082889 0.652398831 0.729370032 0.077636912 0.060648787 0.05394371 0.092030031 0.111838917 0.072818893 0.079799851 0.0596588 0.06680173 0.084391228 0.065422203 0.085026305 0.077881862 0.08905694 0.046930816 N-Glycolylneuraminic acid 0.054045023 0.054118425 0.049066094 0.045213815 0.045117488 0.042806106 0.00228745 0.005543031 0.004513019 0.005249897 0.005014732 0.006262468 0.010194353 0.004428035 0.00681587 0.006880283 0.007880469 0.009557856 0.006970375 0.006243666 0.002744591 PG(18:1(9E)/0:0)[U] 0.918481616 1.021039065 1.071293709 1.121876173 1.383116233 1.307565787 0.052421579 0.074313572 0.093017956 0.165061967 0.222421621 0.084769706 0.216366983 0.109561949 0.145742604 0.19123503 0.234771295 0.241423259 0.325232862 0.107627453 0.148728258 PE-Cer(d14:1(4E)/20:0(2OH)) 0.049938412 0.043058713 0.043385957 0.036939005 0.036605787 0.039581769 0.007445153 0.002881196 0.007928261 0.003167961 0.005413171 0.005765307 0.002648206 0.003749573 0.003024785 0.004966611 0.00534695 0.002530632 0.003322223 0.004251695 0.003141973 Oxidized glutathione 6.609871642 6.594586678 6.080189665 5.85551738 5.985078627 5.867769745 0.43278531 0.764332126 0.689586746 0.948268842 0.537387621 0.760521318 1.159148704 0.658119766 0.706430074 0.683185658 0.927343966 0.799452488 0.780511824 0.76017636 0.458645897 PE(14:1(9Z)/0:0) 0.147375184 0.14442099 0.123018761 0.124441094 0.114459689 0.124339428 0.015173449 0.012199591 0.013471708 0.01931692 0.016691409 0.016826515 0.019857929 0.014050975 0.013625078 0.017851512 0.013375657 0.022829878 0.018053874 0.037375775 0.009713598 Asp Cys Gly 0.020051918 0.022292195 0.015909492 0.018024842 0.016382747 0.01744592 0.001789971 0.002150079 0.002030884 0.002392542 0.001376666 0.001179384 0.005610445 0.000988657 0.001880034 0.003573403 0.002257168 0.00741049 0.002396022 0.002647076 0.000492415 LTB5 0.043379956 0.043304019 0.042514701 0.038018843 0.03459913 0.035532006 0.001718757 0.00433182 0.003470292 0.005128621 0.005457677 0.003551181 0.00814325 0.003600095 0.006963174 0.009093809 0.004678341 0.008301853 0.008860192 0.003974155 0.004674539 Lipoxin A5 0.065372468 0.051801668 0.052323127 0.052247824 0.058243218 0.056743864 0.004355949 0.004835491 0.004964663 0.008529881 0.007485529 0.008289315 0.008078935 0.00745007 0.005839735 0.006312013 0.007891819 0.009900802 0.007433321 0.007041177 0.004914811 N-lactoyl-Tyrosine 0.059956149 0.061799277 0.052203343 0.050946496 0.055214881 0.055174018 0.003204469 0.004145777 0.004574034 0.006958418 0.0076237 0.006935231 0.010666735 0.005901059 0.007198309 0.011864529 0.016022298 0.011019466 0.008552016 0.00675854 0.006225442 Ribonic acid 0.691362754 0.689207649 0.685933806 0.657797944 0.689752759 0.652012939 0.073043745 0.070219654 0.05879705 0.082237996 0.116316603 0.069320771 0.098728 0.050873228 0.093348611 0.117373782 0.076970941 0.129062412 0.097506778 0.073598656 0.035790268 "PGP(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z))" 0.087967706 0.098525732 0.085764529 0.07830419 0.072968757 0.06730948 0.007369855 0.007008258 0.009297557 0.012242678 0.01154881 0.010026679 0.010160278 0.010942234 0.00993311 0.012927219 0.009506683 0.011055164 0.011882927 0.010311293 0.005622201 Trp Ser Asn 1.01511026 0.934545793 1.05212798 1.026292856 1.013576962 1.01110113 0.065036558 0.083354375 0.087370951 0.139635023 0.147792559 0.138182634 0.144449066 0.115408994 0.136346489 0.112161037 0.135333361 0.201595316 0.1588014 0.107368619 0.077661113 Trp Lys Pro 0.163800123 0.163112043 0.153871403 0.155822835 0.15147185 0.157596094 0.012556175 0.01426983 0.012086618 0.020230394 0.021509805 0.020762286 0.021914512 0.017322772 0.016856294 0.018643611 0.018911613 0.028407973 0.022349796 0.016312427 0.00974429 "PE(20:3(8Z,11Z,14Z)/14:1(9Z))" 0.098444848 0.096962736 0.080855288 0.077402827 0.074597195 0.07918863 0.016274425 0.005529735 0.017674386 0.006942161 0.013825541 0.010501665 0.004300387 0.007026796 0.005322772 0.006794832 0.011069203 0.004534577 0.006136203 0.008055899 0.006265458 Gamma-linolenyl carnitine 0.016859869 0.017270543 0.017270519 0.01427965 0.016006213 0.012632549 0.001162877 0.001082685 0.001582508 0.002437287 0.002059516 0.002361138 0.002465727 0.001772513 0.001950918 0.001864823 0.00223549 0.002072319 0.002549129 0.002096171 0.00130502 DG(15:0/22:0/0:0)[iso2] 0.024533032 0.021756979 0.020719352 0.022290575 0.01921223 0.020387673 0.002200116 0.002267428 0.002460241 0.00313637 0.003563488 0.002491724 0.002347777 0.002403759 0.002451323 0.003279678 0.001906783 0.00388326 0.003174199 0.003254841 0.00150737 Hippurin-1 0.346844923 0.343501938 0.269195867 0.206785448 0.29490285 0.284979196 0.023589087 0.026335679 0.021105505 0.034740733 0.039185608 0.030722156 0.049678369 0.030609682 0.036283788 0.037119326 0.042317607 0.03198915 0.033790753 0.029946575 0.026400456 Methyl Phenylglyoxalate 0.009153611 0.01048108 0.009191849 0.008311204 0.009229832 0.008324714 0.000439441 0.000593024 0.000626392 0.00110959 0.001395104 0.000946248 0.001813529 0.001200717 0.000956734 0.000739077 0.003413427 0.002085905 0.001775624 0.001004127 0.001162445 "PC(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 0.241755001 0.244741128 0.231857639 0.212318404 0.211653508 0.220894362 0.021656611 0.023904462 0.021738796 0.032324824 0.032914992 0.032577431 0.028531862 0.025978009 0.024677615 0.032348292 0.026656088 0.031825903 0.031868161 0.031109947 0.019427286 Sericetin 2.981448627 2.782164215 3.081180405 2.948373239 2.971473689 2.938896872 0.19005818 0.245249585 0.256474833 0.408364502 0.431771897 0.40164258 0.419204968 0.332810256 0.393610236 0.326446669 0.398070533 0.584584852 0.46599738 0.307838149 0.222730713 PA(O-16:0/14:0) 0.08671471 0.070117555 0.092204317 0.08493341 0.087910722 0.082425155 0.006043124 0.00755967 0.008106035 0.011650704 0.010481349 0.012075478 0.013221439 0.010341117 0.011609189 0.008454123 0.010688502 0.012591414 0.012720944 0.009746762 0.006746095 PA(15:0/0:0) 3.082341847 2.989545646 3.147364059 2.984371217 3.136217957 3.129124201 0.197769386 0.276406206 0.240753503 0.401127786 0.481416231 0.434762352 0.478153112 0.349338014 0.354034196 0.385164976 0.41980627 0.566596447 0.486860478 0.310367893 0.202002483 "PG(18:3(6Z,9Z,12Z)/15:0)" 0.028162055 0.022073683 0.022956895 0.026058312 0.018944482 0.026948641 0.001397228 0.001997531 0.001573303 0.003114055 0.003746346 0.003655605 0.003652715 0.002531475 0.002898024 0.002972427 0.003774025 0.004352418 0.004379974 0.00247682 0.001395229 Polyporusterone A 0.204281384 0.205294399 0.20109583 0.169073562 0.191482838 0.197738497 0.011324552 0.012986299 0.019420176 0.02523292 0.03725905 0.012167954 0.032377081 0.023693604 0.034250384 0.041153727 0.035006671 0.028640424 0.042193891 0.019234421 0.023515722 Ser Trp Pro 0.193006328 0.175225847 0.183290494 0.17499618 0.179846974 0.176267261 0.018636294 0.017566986 0.016751623 0.024892137 0.023679814 0.023611183 0.026517504 0.018644146 0.018973247 0.019565398 0.020692393 0.025900865 0.02437144 0.020446419 0.013397409 Trp Trp Pro 0.074009644 0.073330624 0.074018439 0.073821639 0.074313345 0.069773759 0.005477542 0.006193747 0.006410179 0.007963538 0.010182991 0.008595416 0.011278507 0.007218251 0.007664593 0.009172786 0.007853259 0.014453569 0.011336316 0.007296475 0.005389922 N-Acetyl-D-galactosamine 1-phosphate 0.246005555 0.247497142 0.222717691 0.220540589 0.218132731 0.219394637 0.016168135 0.020841203 0.02180167 0.029788632 0.023972144 0.031852935 0.035897244 0.022800448 0.029858416 0.033181065 0.038740032 0.031728175 0.028979605 0.030920766 0.013532345 PS(12:0/0:0) 0.223949944 0.224770727 0.253600141 0.239537412 0.215140333 0.232796842 0.012990414 0.013125554 0.013038284 0.01927584 0.019176714 0.016939562 0.02178798 0.016978448 0.015856385 0.017419614 0.017260513 0.034660491 0.018602141 0.015732581 0.010277173 "PI(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 0.249818494 0.269188904 0.278060634 0.221822861 0.238813043 0.221569946 0.023576681 0.02275474 0.025822222 0.033428451 0.033767959 0.030054004 0.034185823 0.024958212 0.027241843 0.036725434 0.029104433 0.030138431 0.031876305 0.029139902 0.017566565 PIM2(16:0/16:1(9Z)) 0.141035628 0.111485566 0.109221231 0.091963067 0.085926057 0.098326266 0.010787834 0.010964149 0.010041131 0.017757663 0.015157307 0.013073446 0.01628858 0.009881235 0.010610816 0.011244661 0.008275273 0.015201774 0.012145865 0.014566129 0.005811521 "DG(20:4(5Z,8Z,11Z,14Z)/15:0/0:0)" 0.026927833 0.028610218 0.026894605 0.030458473 0.02829618 0.030975077 0.005532099 0.003416137 0.005556514 0.00135392 0.006819343 0.0070595 0.001140319 0.002457471 0.002561869 0.005403846 0.003935392 0.002412697 0.001832446 0.002734612 0.001766086 PS(17:1(9Z)/0:0) 0.014922852 0.032033784 0.201741646 0.109438094 0.187664453 0.132089148 0.005733684 0.0063295 0.003904668 0.01643079 0.018224858 0.017686679 0.01770273 0.014024518 0.011371306 0.027436085 0.014978581 0.032225605 0.021702974 0.023871945 0.013808569 "MG(0:0/18:4(6Z,9Z,12Z,15Z)/0:0)" 0.079911103 0.066750603 0.062726827 0.065626297 0.064741898 0.061945991 0.006104053 0.006383642 0.006113289 0.009083283 0.009732184 0.008938395 0.009122847 0.007179216 0.008152763 0.008628025 0.007137275 0.012746796 0.009513649 0.007524016 0.004797081 Coriolic acid 0.530832062 0.524921553 0.523214357 0.444016199 0.48636322 0.482089323 0.046159209 0.058797052 0.051094721 0.046503486 0.086073462 0.109427558 0.053808613 0.060272909 0.057734505 0.082539179 0.066792552 0.141201977 0.048722144 0.070984333 0.023923791 N-Acetyl-L-tyrosine 0.055885209 0.053071122 0.044949794 0.045560858 0.049000158 0.041096597 0.003381447 0.004482212 0.004284623 0.004659121 0.005913387 0.005319451 0.006311761 0.004976272 0.005751626 0.008224059 0.006923495 0.009773948 0.006290978 0.006274931 0.002042796 PGP(16:1(9Z)/16:1(9Z)) 0.101443606 0.097280018 0.095185116 0.093934682 0.081722963 0.07970922 0.008221155 0.007897776 0.008013137 0.012886732 0.011946802 0.011758043 0.01288819 0.009092428 0.011808502 0.011068037 0.010491353 0.019309513 0.010698396 0.011009205 0.005814306 Limaprost 0.105686864 0.103999728 0.103679699 0.108761717 0.10619534 0.103476044 0.006950117 0.010160359 0.00827903 0.013371767 0.01628917 0.015685505 0.015691825 0.012173315 0.012653282 0.014353209 0.014666217 0.01802362 0.016934238 0.011642199 0.005776404 "PA(22:2(13Z,16Z)/22:4(7Z,10Z,13Z,16Z))" 3.269309757 3.576987093 4.069010799 3.521600372 3.565595586 3.559760168 0.288715592 0.349381984 0.439113674 0.492059221 0.521968367 0.541042466 0.910438639 0.452905956 0.529500031 0.451631578 0.609508845 0.69870805 0.607749535 0.539778489 0.392706378 Arg Glu Cys 0.242510915 0.228946921 0.256453943 0.251125905 0.23785913 0.246482801 0.017302246 0.021848274 0.022351267 0.035117022 0.037560202 0.035865006 0.036348283 0.029124089 0.035359192 0.028471262 0.035118581 0.039062097 0.039302656 0.026858684 0.019186382 E-Phenylitaconyl-CoA 0.044021374 0.042792557 0.033745115 0.038373794 0.032872268 0.038305665 0.00363256 0.003564792 0.004032976 0.005546698 0.005311317 0.004801882 0.004903801 0.004113394 0.004791506 0.003239161 0.003528412 0.004846725 0.00473016 0.004344202 0.003452302 MIPC(t20:0/26:0(2OH)) 0.049816514 0.04269902 0.039709031 0.033889286 0.03810502 0.037286608 0.003049718 0.003323154 0.002989146 0.004861172 0.004864411 0.00388288 0.007962718 0.004535161 0.004852012 0.004328191 0.006472535 0.008639641 0.005886469 0.004337925 0.005242992 Phe Gln Phe 0.228171692 0.236287413 0.190449978 0.192671607 0.186887021 0.19393413 0.029992974 0.020130665 0.020716462 0.033529572 0.021892429 0.021621321 0.035304237 0.023164475 0.013896857 0.024628377 0.023954966 0.033670886 0.030292861 0.024941786 0.013872325 gamma-L-Glutamyl-butirosin B 0.086669721 0.082451889 0.067504378 0.059883455 0.067572304 0.062511029 0.006882863 0.006769156 0.007290658 0.011731879 0.008380151 0.008717697 0.012119123 0.007116724 0.007537004 0.00652996 0.005842542 0.010148428 0.009023024 0.007976144 0.004189573 Met Asn Asn 0.067792834 0.061954068 0.053912785 0.060414225 0.053374032 0.05398978 0.004486967 0.004788826 0.005963078 0.005638986 0.008794101 0.00646565 0.01192212 0.006591141 0.007403058 0.007397474 0.008291436 0.011862706 0.007701043 0.007717102 0.004809285 PGF1 analog 0.036520892 0.04150218 0.033037467 0.032790629 0.031540695 0.03233757 0.003559001 0.00281555 0.003217535 0.004711901 0.004782545 0.004444414 0.006314025 0.003876439 0.004176655 0.004879928 0.003838232 0.006818094 0.004374781 0.003948697 0.002430359 PE(O-20:0/22:0) 0.051961621 0.050962349 0.044428193 0.044144654 0.043612679 0.041830725 0.005056302 0.004058048 0.003669112 0.006609416 0.005725229 0.004308272 0.006602129 0.005058019 0.005164003 0.005887944 0.004510831 0.004047935 0.006116538 0.005578579 0.003139498 Estradiol acetate glucuronide 0.058854973 0.060505895 0.055863134 0.047064726 0.045021557 0.050518947 0.006723664 0.005381219 0.005268292 0.007835133 0.006516877 0.006783049 0.007232032 0.00624155 0.005581283 0.007421714 0.005828285 0.009003063 0.007836948 0.014594423 0.003742915 Asn Asn Arg 0.020495778 0.018708701 0.017093924 0.018771175 0.013418502 0.018334506 0.000816824 0.002520189 0.00146403 0.00287972 0.002312742 0.001313145 0.003698022 0.001744822 0.003337141 0.00367563 0.00183512 0.003258788 0.003527208 0.001509813 0.002439426 Estriol Benzyl Ether 0.042667376 0.045197417 0.052908398 0.065236717 0.052856356 0.050563726 0.004726166 0.004341531 0.004652832 0.006828853 0.008932933 0.008107741 0.006434456 0.00766261 0.007331467 0.011575028 0.007921271 0.009254799 0.00888475 0.007990589 0.00421315 gamma-L-Glutamyl-L-2-aminobutyrate 0.013112183 0.015079823 0.013839713 0.012096555 0.014179944 0.013685612 0.001113307 0.001645255 0.001734421 0.001709092 0.002161958 0.001377029 0.002727277 0.00100294 0.001300238 0.002435171 0.002150052 0.003495741 0.001771352 0.001635688 0.000826813 Tyr Tyr Thr 0.021028451 0.022537193 0.025055499 0.024251649 0.022890874 0.025564708 0.001822223 0.002041051 0.00183269 0.002694399 0.004400982 0.002640611 0.00380839 0.002747241 0.002846345 0.003642465 0.00321843 0.004371248 0.003991798 0.001935055 0.001545251 delta5-Demissine 0.214057466 0.217421433 0.178424174 0.173861688 0.16540789 0.182838312 0.020209663 0.024194102 0.014783399 0.024851179 0.029083692 0.024399623 0.026751216 0.02111321 0.019249686 0.022786346 0.019657057 0.022299173 0.025927247 0.022938941 0.01452633 ent-9-L1-PhytoP 0.165995508 0.163350194 0.158380436 0.148231376 0.147146163 0.150006128 0.018679829 0.015319685 0.015373422 0.022397145 0.020610354 0.019922831 0.023151944 0.023179835 0.019586812 0.019886818 0.016761845 0.024334825 0.020809623 0.018338138 0.012303754 Cys Lys Lys 0.032276203 0.030748215 0.046438265 0.042513363 0.035131593 0.037192893 0.002550847 0.003507806 0.002939533 0.004350429 0.005823665 0.004852778 0.006725861 0.004911353 0.005523641 0.005642645 0.004823126 0.005962521 0.005913826 0.00351413 0.002831773 Tetrahydrodipicolinate 0.015226318 0.015139404 0.015054025 0.014762577 0.01518284 0.013835158 0.001249297 0.001374413 0.001602447 0.00161527 0.001894482 0.00160277 0.002128107 0.001278404 0.0026984 0.002102997 0.001949982 0.003124626 0.001946173 0.001937885 0.001494648 PI(O-16:0/21:0) 0.018391702 0.014294321 0.016403443 0.013327952 0.01790164 0.015771793 0.001109091 0.001393829 0.000704746 0.002147505 0.002731029 0.00267316 0.002114465 0.002428278 0.002527527 0.00177548 0.002505228 0.003001264 0.003000219 0.002145146 0.001144064 Thr Gly Gly 0.18384538 0.182046403 0.165033283 0.166857322 0.177742229 0.170879726 0.015575568 0.021411627 0.015663561 0.015504068 0.019842559 0.010111354 0.041380317 0.014000529 0.020269037 0.034128259 0.02115448 0.053268305 0.032328289 0.016223234 0.012254036 Histidinyl-Glutamate 0.02104333 0.0235419 0.023931707 0.016816907 0.024234826 0.020044788 0.001355016 0.002148265 0.002029529 0.002304161 0.002956366 0.00158433 0.004172727 0.002815955 0.001852658 0.002655741 0.003231109 0.002376015 0.002628727 0.002304853 0.002229484 ethyl 3-(4-methoxyphenyl)oxirane-2-carboxylate 0.171161472 0.179461474 0.182297829 0.157612813 0.17771667 0.169406019 0.002555089 0.016840041 0.00031034 0.029454816 0.023515436 0.000511919 0.020597615 0.004811197 0.018386166 0.078398323 0.041529925 0.018068821 0.100001378 0.006409267 0.025111209 "PI(12:0/18:4(6Z,9Z,12Z,15Z))" 0.042963765 0.04040945 0.041470989 0.041688856 0.031994874 0.038059327 0.003256276 0.003223678 0.003086209 0.004719972 0.004381268 0.004775363 0.004421953 0.003864292 0.005051382 0.004319604 0.003824583 0.00702331 0.004672168 0.004261551 0.002642784 PG(22:0/17:0) 4.14757068 4.267462238 4.209482 4.171203097 4.193035989 4.222687278 0.405310357 0.536402208 0.409459174 0.716681407 0.543814979 0.707518904 0.685002709 0.512192982 0.550100529 0.618657956 0.438239441 0.773961846 0.593174922 0.636637556 0.251753455 "PC(14:2(Z)l8,8/0:0)[U]" 0.178129304 0.182635582 0.163530326 0.155044615 0.170073496 0.165693537 0.011544376 0.013856559 0.015012474 0.018960771 0.033428866 0.017256509 0.019679455 0.014360593 0.0231496 0.032665802 0.031634511 0.020763293 0.029776585 0.019561219 0.018435889 "PI(22:1(11Z)/22:4(7Z,10Z,13Z,16Z))" 0.326266505 0.303931461 0.319006911 0.288358068 0.280005397 0.276501882 0.02265908 0.02525454 0.02783846 0.046339853 0.045924889 0.045969147 0.046114439 0.035794808 0.045473622 0.03799854 0.038428724 0.045277555 0.048073747 0.033070261 0.022398348 Lys Ala His 0.578950932 0.605994167 0.676470101 0.587987954 0.477246653 0.582327426 0.067123485 0.062394752 0.051667082 0.077071907 0.087501698 0.068608306 0.087768332 0.07868982 0.06978977 0.077069595 0.059295662 0.117504966 0.0823253 0.061621554 0.045167175 PI(16:1(9Z)/14:1(9Z)) 0.220266926 0.222305069 0.196050078 0.196518644 0.202221239 0.188213739 0.013273714 0.022883765 0.014994905 0.026544436 0.032480828 0.032131321 0.03159067 0.024284893 0.023919217 0.026864707 0.02861002 0.034412006 0.032993685 0.021710013 0.013585918 D-Fructose 6-phosphate;D-Fructose 6-phosphoric acid;Neuberg ester 0.636497389 0.639291798 0.57536376 0.584646202 0.570658399 0.576988244 0.034593785 0.0516852 0.076827904 0.103500111 0.065066165 0.059853731 0.116362409 0.06504291 0.082170357 0.056839738 0.052985346 0.098928557 0.106188256 0.05461987 0.055511257 Asp Trp Ser 0.120007923 0.120518536 0.11791491 0.114052992 0.099359826 0.092356915 0.012230899 0.009698147 0.010892368 0.016278294 0.01449618 0.015715284 0.020618082 0.01319894 0.01285964 0.014620293 0.012206351 0.020279647 0.016706982 0.012570361 0.007852839 N-(2'-(4-benzenesulfonamide)-ethyl) arachidonoyl amine 0.265174957 0.267927859 0.259242795 0.239622723 0.244925622 0.251504156 0.013781957 0.019348255 0.011097517 0.01510376 0.011926828 0.012218152 0.01198947 0.013613754 0.017062233 0.01409959 0.010505274 0.022894089 0.017134277 0.016272934 0.008252228 "dTDP-4-dimethylamino-4,6-dideoxy-5-C-methyl-D-allose" 0.04343015 0.036379753 0.037968934 0.033870078 0.04171171 0.037064516 0.00277934 0.003415134 0.00408487 0.004735366 0.005239647 0.004342014 0.006283203 0.004364532 0.004652277 0.003565043 0.003643875 0.005959891 0.006507917 0.003445565 0.002749511 Isovalerylsarcosine 0.055362336 0.050691491 0.057292355 0.049697271 0.047698859 0.048733681 0.001055129 0.0053015 0.000382463 0.00575354 0.00727123 0.000506037 0.006534944 0.001671305 0.006300502 0.022006348 0.01391567 0.004671814 0.032718075 0.001751511 0.004994442 Neu5Gca2-3Galß1-4Glcß-Sp 0.041517447 0.044394146 0.034970215 0.031792112 0.028922415 0.030633441 0.003384359 0.003336756 0.003044996 0.004723401 0.005333799 0.004126011 0.005055725 0.003609653 0.003792425 0.005267694 0.004081633 0.006325044 0.003588432 0.003947349 0.002245995 MIPC(d18:0/16:0(2OH)) 0.410972089 0.390359695 0.367072687 0.348598001 0.365538117 0.347937438 0.021403087 0.032490763 0.032968043 0.04585959 0.078810762 0.029167828 0.036759504 0.027834014 0.063372872 0.082571201 0.053580994 0.048631949 0.073512001 0.037997563 0.039396473 Glu Arg Asn 0.073261372 0.076701189 0.061246693 0.065548673 0.054572405 0.050882556 0.007093298 0.005406073 0.006406966 0.009219975 0.007369331 0.007116236 0.007341369 0.006430031 0.007255825 0.009108786 0.007003344 0.009877909 0.00761755 0.00726367 0.004904888 Cys Phe Lys 0.252000349 0.240783886 0.197083531 0.223134448 0.197891497 0.213936139 0.015296951 0.017011362 0.018915007 0.028747588 0.027386042 0.024278262 0.02443814 0.020016045 0.024399904 0.023764295 0.029988717 0.051955047 0.029619487 0.020953649 0.01479007 CL(8:0/10:0/13:0/13:0) 0.855030572 0.709988946 0.659496968 0.650197802 0.65261466 0.646130137 0.08004659 0.063355252 0.051180692 0.111492104 0.089493234 0.064793949 0.080869895 0.07759447 0.080285009 0.098343946 0.06125244 0.061261497 0.102379436 0.094975324 0.047796988 PG(P-20:0/0:0) 0.090277028 0.081372921 0.074921053 0.054315213 0.067418032 0.061898655 0.005867659 0.006801688 0.007639707 0.007206079 0.008861215 0.007226752 0.010952757 0.007767704 0.009106905 0.010453867 0.006971942 0.008059222 0.011606307 0.007923647 0.005994589 "PS(22:4(7Z,10Z,13Z,16Z)/17:2(9Z,12Z))" 2.483754013 2.565133332 2.559244279 2.493489427 2.40769129 2.178704031 0.187037428 0.176610017 0.266119782 0.455855922 0.48048206 0.312756912 0.310278085 0.390887664 0.380681882 0.463727625 0.31824652 0.302303782 0.412719645 0.275270654 0.154575573 Phe-Phe-OH 0.046841885 0.044701415 0.041177826 0.038340269 0.039231915 0.041052711 0.0042001 0.004600695 0.004480097 0.005419569 0.005385068 0.005331306 0.005040421 0.003931741 0.004620097 0.003326933 0.004994933 0.007629061 0.005697045 0.005622309 0.002860836 "PC(P-16:0/22:2(13Z,16Z))" 3.518511473 3.568671977 3.564997354 3.49384423 3.475923608 3.530805844 0.387771415 0.307428303 0.301165178 0.461195299 0.449976292 0.350036959 0.334704082 0.351003518 0.331577383 0.501009806 0.27728848 0.441613557 0.452072227 0.385981506 0.277057435 PS(17:1(9Z)/22:1(11Z)) 4.070446368 4.485089587 4.764273174 4.444218992 4.415201554 4.267686182 0.306714656 0.499482022 0.605743929 0.726206958 0.598112038 0.570771481 1.088882289 0.525969093 0.727253084 0.641391739 0.705305949 0.969682233 0.822956314 0.508211353 0.520661744 Tyr-Gly-OH 0.097553126 0.085762013 0.078482449 0.085438168 0.083160673 0.073823104 0.002504635 0.006602548 0.008158474 0.011527123 0.014461974 0.003870387 0.018090509 0.013266355 0.007594665 0.004980641 0.015953305 0.010309564 0.020917623 0.010253588 0.012527013 Thr Lys Thr 1.043444005 0.99864072 1.064142392 1.03871829 1.032610219 1.031856068 0.079803992 0.097670338 0.088073031 0.123237005 0.146882876 0.110182589 0.147786083 0.107157314 0.118354682 0.134851726 0.112393702 0.255833645 0.149827063 0.090963617 0.077395903 PG(21:0/18:1(9Z)) 2.087572778 1.930759766 1.97378167 1.851855587 1.888436232 1.86221323 0.145981156 0.214753627 0.217408345 0.264129927 0.255194196 0.264801327 0.345399326 0.213096178 0.276935614 0.279169332 0.264611258 0.377422204 0.308336614 0.213281079 0.194389032 Ser Trp Tyr 0.14387314 0.137923039 0.128849021 0.120324413 0.111006295 0.109588024 0.008456779 0.008593979 0.007978798 0.016183723 0.018544259 0.011194783 0.015719397 0.013685968 0.01479481 0.017865483 0.014658203 0.049268127 0.018336623 0.010123826 0.008592736 Glu Pro Glu 0.017228493 0.013803212 0.025974338 0.025932214 0.02101942 0.01657235 0.001353263 0.001590582 0.001561122 0.002622703 0.003632892 0.002962003 0.003761831 0.002949157 0.003047256 0.002721005 0.002937091 0.003361393 0.003224406 0.001958919 0.0016544 "PGP(18:3(6Z,9Z,12Z)/18:3(9Z,12Z,15Z))" 0.133239401 0.122329111 0.11468303 0.111015841 0.111451781 0.10448274 0.008135302 0.01084494 0.008840335 0.015346738 0.017595805 0.015937257 0.016505283 0.012381745 0.013297294 0.01433624 0.014469382 0.020413402 0.017031965 0.010245709 0.006929571 "PA(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z))" 1.087088908 1.035371137 1.119305067 1.043879411 1.120797923 1.098145585 0.053883055 0.097737874 0.075740463 0.1493362 0.196332862 0.184135269 0.181226494 0.132807839 0.133053862 0.138624748 0.174011419 0.195705433 0.191614353 0.108153747 0.06726509 "PG(18:3(6Z,9Z,12Z)/22:4(7Z,10Z,13Z,16Z))" 4.826396068 4.928438456 5.112778576 4.855530576 4.648811395 4.35849133 0.358758922 0.346748848 0.511090855 0.90428395 0.950408532 0.646987111 0.615558109 0.765817646 0.741453277 0.900014229 0.643626671 0.600530358 0.822684494 0.545509721 0.303142586 "PG(21:0/22:2(13Z,16Z))" 0.047180019 0.052874779 0.040570199 0.035896275 0.035751418 0.056317498 0.004882095 0.004149859 0.004016085 0.006929547 0.005044119 0.006100965 0.005333866 0.005144925 0.002988905 0.003728853 0.0041978 0.007090082 0.005390173 0.007402435 0.002865602 "PA(17:2(9Z,12Z)/18:4(6Z,9Z,12Z,15Z))" 0.101859242 0.093906554 0.092946977 0.07871518 0.075854056 0.080505602 0.008267802 0.007649366 0.008085952 0.01095916 0.012478174 0.010934134 0.013933226 0.008392423 0.009548071 0.010062244 0.011427497 0.016851333 0.012725549 0.008546912 0.005459878 Isovalerylglutamic acid 0.037149623 0.035482002 0.032599461 0.029808965 0.029558443 0.030543093 0.001759088 0.003824581 0.003445348 0.004043913 0.005212273 0.004240709 0.010117781 0.002533883 0.005641972 0.005977058 0.005694708 0.006030327 0.004548588 0.003867029 0.002507949 Isochapelieric acid methyl ester 0.067911351 0.06112509 0.057737934 0.049195585 0.055176853 0.051681189 0.00744672 0.006012477 0.005311365 0.007590519 0.008207987 0.007781676 0.009235575 0.005367418 0.006446307 0.006140595 0.006286814 0.009552227 0.007926987 0.007494013 0.004646093 "dTDP-4-(methylamino)-2,3,4,6-tetradeoxy-D-glucose;dTDP-4-(methylamino)-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranose" 0.041996519 0.035819967 0.031189674 0.027185477 0.033015046 0.029782549 0.002449355 0.00352968 0.002474403 0.003184912 0.005327492 0.004651727 0.007399853 0.00299962 0.003362492 0.005716461 0.004535053 0.008009741 0.005355195 0.003678663 0.002075135 Inosine 1.440018721 1.443824278 1.400666534 1.349603583 1.394974492 1.34552426 0.125462227 0.162283851 0.13305572 0.120331238 0.165830405 0.086141378 0.337006433 0.111675972 0.16045556 0.242030578 0.157996614 0.396578375 0.246566281 0.130458338 0.100906218 "PA(P-16:0/18:3(6Z,9Z,12Z))" 0.179421559 0.163929511 0.171675932 0.160120201 0.165687813 0.157655556 0.009252586 0.014625188 0.011876326 0.022267818 0.029955024 0.028039628 0.027477449 0.021373812 0.020506818 0.022195876 0.02796544 0.028176604 0.029576092 0.017322091 0.011147033 "PI(O-18:0/18:4(6Z,9Z,12Z,15Z))" 0.172750354 0.166834671 0.17697511 0.132823584 0.146052158 0.16307117 0.015616471 0.013377855 0.014474144 0.022798221 0.017731373 0.020521344 0.030684705 0.014237324 0.020086306 0.02087098 0.020432977 0.029793014 0.021052495 0.016013562 0.014877047 O-Hexanoyl-adnosine monophosphate 0.015880737 0.015739231 0.015200935 0.016282133 0.015574593 0.015402694 0.001493823 0.001224212 0.001407337 0.001883123 0.002089458 0.001505957 0.003412779 0.001628986 0.001374631 0.002531379 0.002720039 0.003670138 0.001691959 0.001701604 0.001400911 Phe Tyr Asp 0.10601118 0.110376142 0.091717817 0.09392057 0.091562607 0.075980488 0.010905073 0.010121912 0.008610719 0.013484319 0.015552864 0.01126672 0.013583331 0.010921648 0.011180943 0.013493157 0.009539713 0.021107232 0.012671607 0.010405453 0.005866617 TyrMe-Asn-OH 0.120658284 0.114595115 0.085884132 0.100327279 0.094145062 0.088355966 0.009363103 0.008929818 0.00835763 0.013087512 0.01759693 0.012928916 0.013545364 0.012940823 0.013466092 0.012445067 0.008402447 0.015431955 0.018664718 0.00954655 0.007360758 Pro Trp Glu 0.407465304 0.390997455 0.422075724 0.373544455 0.374752529 0.374196832 0.03138015 0.035931395 0.0318007 0.045924775 0.055319198 0.041784779 0.055984181 0.039210858 0.04423242 0.052623047 0.041287889 0.084758377 0.055401253 0.032136185 0.028357356 PI(18:1(9Z)/0:0) 2.055480711 2.016992615 1.984981136 1.813801959 1.546772088 1.460642407 0.147280908 0.174280055 0.209139655 0.27183307 0.283359296 0.239400906 0.278771735 0.220223555 0.292092025 0.323843157 0.268862471 0.280115695 0.299943237 0.183010517 0.156674603 D-Glycero-D-galacto-heptitol 0.01382713 0.016664351 0.017855403 0.010554506 0.01319242 0.012684814 0.001087618 0.001602792 0.001563103 0.001902072 0.001741299 0.001692965 0.002135782 0.00125844 0.001267074 0.002132353 0.003542456 0.002427667 0.00150619 0.001607843 0.001208743 PS(15:0/24:1(15Z)) 10.22829467 10.72418969 10.66533154 10.38462709 10.34850417 10.45041391 0.989491805 1.162614756 1.084142115 1.363758587 1.414353856 1.548072572 1.391801059 1.233745952 1.126737599 1.576052785 1.140406009 1.47321271 1.410916329 1.473115133 0.892170732 Cyclolinopeptide A 0.056813316 0.05662046 0.048192887 0.040702718 0.043480315 0.047083824 0.004238255 0.004709402 0.003455625 0.005189618 0.005933477 0.004646198 0.006237565 0.004813371 0.004622645 0.005827938 0.004425903 0.008873935 0.006133177 0.003750991 0.003038542 "PGP(18:3(6Z,9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))" 0.050669926 0.056422513 0.049299434 0.043120275 0.04536498 0.043215245 0.006600018 0.003698983 0.004945034 0.007446566 0.005174456 0.005420244 0.006137687 0.003506424 0.004825284 0.004198888 0.005192542 0.007077474 0.005682123 0.007062439 0.002959333 gamma-L-Glutamyl-S-(hercyn-2-yl)-L-cysteine S-oxide 0.119301017 0.106662764 0.100191404 0.109567303 0.101779553 0.100428683 0.022465572 0.010014318 0.009348449 0.015868875 0.010525852 0.012356386 0.012393502 0.009495172 0.009102958 0.011836635 0.009725778 0.012515314 0.012055604 0.011720954 0.007479601 Phe Gln Glu 0.034679213 0.033761104 0.031462898 0.033617606 0.036031072 0.032182696 0.004648559 0.003137521 0.003409923 0.00505816 0.004137887 0.005246373 0.004966329 0.003986816 0.003564072 0.004162498 0.003813906 0.004555716 0.004282002 0.004858616 0.002442841 "PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z))" 0.218418998 0.215853689 0.186006048 0.174056805 0.186210652 0.169826821 0.022162893 0.013447426 0.02061717 0.022320752 0.020322476 0.026095599 0.031285687 0.014821344 0.015867934 0.019016527 0.023689413 0.029092758 0.021122929 0.022376244 0.014366795 PG(21:0/19:0) 0.071700165 0.06729901 0.049387697 0.055148994 0.056999708 0.068964945 0.003929646 0.006365878 0.003237793 0.010643438 0.006336735 0.011208132 0.006780486 0.006282424 0.005115217 0.006158667 0.009487965 0.010135554 0.009070008 0.008139887 0.004350904 "PE(22:1(13Z)/18:3(9Z,12Z,15Z))" 2.403740641 2.462340881 2.356990013 2.285655942 2.247189653 2.391397678 0.274869047 0.24532734 0.216808956 0.356318263 0.297935431 0.331697743 0.319845805 0.258624444 0.271724157 0.296530634 0.223134784 0.389951561 0.299582767 0.322908798 0.134847419 Dinor-PGD2 0.052547641 0.049953012 0.043020385 0.0448954 0.049404154 0.038494043 0.006103026 0.0052497 0.005068908 0.007736717 0.006131202 0.006990752 0.00716174 0.004411379 0.00449342 0.005241313 0.004860963 0.00662646 0.005920503 0.006523282 0.002998236 Parapyruvate;4-Hydroxy-4-methyl-2-oxoglutarate 0.126942703 0.125891477 0.119633817 0.113736645 0.11973164 0.129023476 0.003116568 0.005564912 0.013245608 0.029035577 0.009684449 0.007992282 0.047129784 0.019777986 0.007700274 0.002737228 0.045667453 0.015289427 0.036628318 0.023721877 0.027579846 PA(a-21:0/i-19:0) 1.290820518 1.260259925 1.191749359 1.191863703 1.155207917 1.21780507 0.13170141 0.123777038 0.112076717 0.190215505 0.155783429 0.169974399 0.156029825 0.129667334 0.133683063 0.153825275 0.108512927 0.191975131 0.154470319 0.163315419 0.068816172 Schizonepetoside C 0.084390681 0.086295034 0.076224685 0.065655744 0.068001044 0.068872265 0.017743041 0.007501093 0.006769148 0.010677799 0.007920143 0.008706954 0.008186426 0.007367036 0.006048308 0.007105085 0.005721579 0.009358988 0.008424519 0.010499469 0.004739296 "PI(18:4(6Z,9Z,12Z,15Z)/0:0)" 0.05027427 0.051372684 0.039993291 0.042230586 0.036384459 0.035232947 0.001466935 0.002694909 0.004288786 0.004807136 0.002369964 0.004991798 0.004905772 0.002941864 0.004294177 0.005177836 0.004771254 0.006128142 0.004187472 0.003948415 0.002332323 Dicrocin 0.194593051 0.199398209 0.185345309 0.182812933 0.179647181 0.172714735 0.006533554 0.012100282 0.018734855 0.02101034 0.011915424 0.025569026 0.02405877 0.015514167 0.019252306 0.021169332 0.025247265 0.02468592 0.017915378 0.019345894 0.011681005 PC(O-8:0/O-1:0)[U] 0.034713659 0.033287533 0.032408055 0.030642854 0.032598149 0.031717706 0.004336976 0.002847019 0.002939194 0.003838233 0.003854616 0.003808037 0.00444516 0.003873562 0.002829946 0.003969321 0.003584525 0.004556513 0.004857125 0.004381909 0.002289525 "DG(18:3(6Z,9Z,12Z)/16:0/0:0)[iso2]" 0.064261706 0.066942816 0.053914588 0.058906914 0.055573947 0.052247126 0.00480503 0.00857929 0.008977247 0.004454122 0.007191693 0.018245898 0.004997863 0.013847963 0.005725355 0.006714412 0.007455342 0.002226898 0.005111501 0.004027551 0.005804104 Phe Ala Arg 0.085502005 0.076787606 0.092403766 0.079588022 0.086424915 0.083743765 0.010613585 0.009282696 0.008935683 0.013435446 0.010637271 0.011701981 0.013609141 0.009192547 0.008409655 0.008909167 0.009526351 0.009527956 0.011622155 0.013627155 0.007765606 "PA(24:1(15Z)/22:5(4Z,7Z,10Z,13Z,16Z))" 5.056309205 5.262458966 5.253473728 5.213144618 5.208834368 5.261518248 0.551397556 0.571856767 0.527938729 0.661903958 0.69285798 0.767946201 0.67581039 0.587408289 0.560722923 0.771673301 0.55831785 0.713932896 0.683995741 0.730107829 0.437027002 Arg Lys Lys 0.025491448 0.023046821 0.021131184 0.01743034 0.01836527 0.019106657 0.002949622 0.002832768 0.003069331 0.003454209 0.002123815 0.004180635 0.003445229 0.001739822 0.001855985 0.001779722 0.00320696 0.00506894 0.002302061 0.003920975 0.002011291 Tyr Gln Phe 0.047116856 0.042730202 0.034232982 0.037302241 0.042918599 0.035843485 0.004614663 0.003212778 0.003734879 0.005400988 0.004701774 0.004974463 0.005302744 0.003933097 0.004301132 0.004391807 0.003601507 0.006278061 0.004680264 0.004767801 0.002459546 methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate 0.473142389 0.447024587 0.461502896 0.440865897 0.4421534 0.438131333 0.055696977 0.042934538 0.04377149 0.060939901 0.053249507 0.056688823 0.059878297 0.051443906 0.046240881 0.04846551 0.047078574 0.085427288 0.056166869 0.059991922 0.032913823 "DG(18:3(6Z,9Z,12Z)/14:0/0:0)" 0.058836471 0.064033001 0.058299571 0.053722217 0.056582977 0.05117438 0.004432218 0.00959265 0.009068123 0.005986137 0.012368686 0.018076511 0.006681402 0.011312897 0.006922705 0.008908853 0.008043984 0.004871247 0.006440412 0.002480917 0.005355461 Arg Trp Ala 0.043561622 0.049043594 0.043450645 0.055666788 0.071155386 0.071867695 0.002398269 0.003304164 0.002189387 0.006525216 0.005956254 0.003576707 0.014900959 0.005527904 0.006243355 0.004725641 0.009050018 0.020688471 0.010268849 0.007917856 0.013603709 PA(18:1(9Z)/15:0) 0.032439172 0.025907088 0.040266061 0.028436226 0.03482719 0.030759745 0.004561691 0.003877217 0.003947094 0.004752687 0.004570475 0.004840841 0.004507394 0.003486214 0.003249547 0.00481935 0.004194754 0.00458427 0.004388355 0.004472397 0.002519845 Coproporphyrin 0.096624138 0.083840605 0.074858576 0.067948462 0.070990422 0.071906421 0.007563463 0.006622242 0.008752975 0.009187473 0.008228108 0.010179059 0.011410532 0.008528552 0.007808075 0.008833644 0.008527807 0.009114396 0.008571888 0.009303074 0.007542838 Gly Trp Lys 0.214741846 0.187703476 0.179699257 0.187066378 0.165475292 0.164888289 0.029413009 0.012093514 0.019474104 0.02234464 0.024600591 0.023520975 0.033851407 0.01517218 0.014034613 0.013461315 0.021706308 0.032531432 0.018898514 0.025807101 0.014233185 Fe-coproporphyrin III;Coproheme III 0.051947827 0.049368964 0.044507343 0.043736314 0.04210645 0.036305024 0.00158385 0.002485882 0.004279402 0.005266008 0.003067983 0.004647864 0.004336 0.003001276 0.004192898 0.005070203 0.005132614 0.006238886 0.00359237 0.003993989 0.0024313 Tyr Tyr Cys 0.048054925 0.05025792 0.042121047 0.034122978 0.039955681 0.036378713 0.003552685 0.004183934 0.004561317 0.005862907 0.005086958 0.007733428 0.006626551 0.003301847 0.004098069 0.004148562 0.006718516 0.006921126 0.004516616 0.004839182 0.002496309 PA(18:1(9Z)/14:1(9Z)) 0.032886491 0.035043702 0.027213457 0.026414861 0.028275688 0.025984919 0.00254787 0.004383083 0.004068143 0.003180238 0.005692372 0.007440321 0.003082142 0.004119113 0.00355694 0.004816616 0.002677392 0.002668263 0.00335897 0.001442527 0.001945807 Phe-Nap-OH 0.047295858 0.047726411 0.036298673 0.039120029 0.034914233 0.032806407 0.004398123 0.003568434 0.003285103 0.004373485 0.003599496 0.003244499 0.005044353 0.003124809 0.003072891 0.004565992 0.003016899 0.006290957 0.004210181 0.0033834 0.002405126 IV2Fuc-nLc4Cer 0.112830823 0.10712243 0.077014977 0.079403738 0.072320432 0.077015321 0.011513055 0.00923645 0.009022287 0.014779681 0.00779124 0.011986383 0.012686345 0.008568183 0.008255917 0.006977005 0.007351009 0.010574044 0.008043361 0.013421082 0.004607959 N-a-Acetyl-L-arginine 0.024126405 0.024957126 0.022226387 0.021809173 0.021282067 0.020902171 0.00533022 0.003887996 0.003292747 0.005968651 0.003936688 0.004255393 0.006500262 0.002814073 0.002727321 0.003027583 0.008858345 0.003153075 0.004758471 0.00631584 0.00496611 "PS(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 0.703810432 0.704139129 0.701588072 0.680425102 0.65198522 0.670647357 0.117501868 0.087131619 0.059394401 0.100810322 0.087535505 0.0738393 0.096796978 0.071268731 0.083945702 0.095730356 0.064576269 0.091329198 0.097050738 0.085640723 0.05161688 PE(16:1(9Z)/22:1(13Z)) 2.500237451 2.548949986 2.462155059 2.393218421 2.379332749 2.384349099 0.26444982 0.256401512 0.241653863 0.306462908 0.324563453 0.343656635 0.29838159 0.269157406 0.255033905 0.34743144 0.250714987 0.331740566 0.311886403 0.333743876 0.193171383 Teasterone 0.072939987 0.072735147 0.067835176 0.061032802 0.071787472 0.062715239 0.00729646 0.009663807 0.007785849 0.002290843 0.017622232 0.012791563 0.003369374 0.005330416 0.009240672 0.017277332 0.007910639 0.0083248 0.005056133 0.004257042 0.004318266 PIP2(16:0/18:0) 0.109491381 0.116564315 0.116602166 0.103706126 0.098631023 0.105116809 0.012794053 0.012157287 0.010309354 0.016064691 0.015053229 0.015717634 0.014422506 0.011254756 0.010663267 0.013374811 0.013714195 0.016494609 0.012987855 0.014864601 0.007895875 "DG(15:0/18:3(6Z,9Z,12Z)/0:0)" 0.033521591 0.029615062 0.021775495 0.025506461 0.030112726 0.026654361 0.002253414 0.003716203 0.002358619 0.004048091 0.0064633 0.005788295 0.002788985 0.003498595 0.004373081 0.005467904 0.003621127 0.002608375 0.002950314 0.003027488 0.00209382 "PIP(20:3(8Z,11Z,14Z)/16:0)" 0.050226397 0.056868637 0.042485009 0.042147737 0.043795808 0.045530171 0.005014378 0.004453776 0.004933115 0.006604916 0.005451977 0.005721076 0.006437284 0.004487851 0.005331472 0.005318146 0.004961566 0.005975699 0.005393869 0.00509142 0.00325394 Monomethyl glutaric acid 0.136195729 0.121954706 0.132194854 0.118199516 0.131324143 0.132837734 0.016999668 0.016073652 0.006302523 0.004134477 0.042254328 0.020767942 0.006424902 0.018307615 0.02444435 0.029178434 0.009973026 0.013362147 0.020729931 0.011761206 0.001491879 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name RT m/z Adduct PPM.Error Molecular.Weight Formula Kegg HMDB LipidMaps Metlin PubChem PA(O-16:0/12:0) 7.45 613.3993 M+Cl 2 578.431144 C31H63O7P LMGP10020002 82148 Pro Gly Trp 7.77 357.157 M-H 0 358.16411 C18H22N4O4 15856 D-glycero-D-manno-Heptose;D-glycero-D-manno-Heptopyranose 0.38 245.0419 M+Cl 7 210.074 C7H14O7 C21042 Asn Tyr Thr 0.44 431.1339 M+Cl 0 396.1645 C17H24N4O7 17517 Taurolithocholic acid 3-glucuronide 6.55 658.3242 M-H 4 659.333937 C32H53NO11S LMST05040009 57995 "PC(22:2(13Z,16Z)/24:1(15Z))" 8.57 958.7037 M+Cl 0 923.7343058 C54H102NO8P HMDB0008618 60064 53479241 Urocortisol 3.92 365.2309 M-H 7 366.24062 C21H34O5 41873 "PC(20:3(8Z,11Z,14Z)/0:0)" 6.56 580.3145 M+Cl 6 545.3481395 C28H52NO7P HMDB0010394 LMGP01050133 76575 52924055 "PI(20:3(8Z,11Z,14Z)/0:0)" 7.28 621.3032 M-H 2 622.311818 C29H51O12P LMGP06050021 81186 Thr Phe Met 0.43 432.1357 M+Cl 2 397.16714 C18H27N3O5S 16225 Tryptophyl-Arginine 4.04 359.1811 M-H 7 360.1909887 C17H24N6O3 HMDB0029077 85970 21689254 "PC(19:3(10Z,13Z,16Z)/0:0)" 6.56 530.321 M-H 8 531.332492 C27H50NO7P LMGP01050003 40269 "TG(20:5(5Z,8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 7.43 1031.6857 M+Cl 4 996.7206908 C67H96O6 HMDB0055799 131766307 "MG(18:3(6Z,9Z,12Z)/0:0/0:0)" 8.33 351.2518 M-H 6 352.2613596 C21H36O4 HMDB0011569 62351 53480978 Ganglioside GA2 (d18:1/18:0) 7.43 1091.7212 M-H 0 1092.728415 C56H104N2O18 HMDB0004891 7148 22833616 Phenylephrine 3-O-sulfate 0.38 246.0466 M-H 10 247.05144 C9H13NO5S 711 "PI(22:4(7Z,10Z,13Z,16Z)/0:0)" 8.04 647.3184 M-H 3 648.327469 C31H53O12P LMGP06050013 81178 hexadec-7Z-enoic acid 7.92 253.2154 M-H 7 254.22458 C16H30O2 74346 "MG(18:2(9Z,12Z)/0:0/0:0)" 8.77 353.2682 M-H 4 354.2770097 C21H38O4 HMDB0011568 6436630 Linolenic Acid ethyl ester 6.55 305.2467 M-H 6 306.25588 C20H34O2 45006 Cortisol 4.07 361.2002 M-H 5 362.2093241 C21H30O5 C00735 HMDB0000063 LMST02030001 272 657311 PIM2(17:0/18:0) 7.44 1175.6767 M-H 5 1176.678433 C56H105O23P LMGP15010060 PA(24:1(15Z)/24:1(15Z)) 8.57 903.6673 M+Cl 7 868.6921071 C51H97O8P HMDB0115481 131822218 PIM1(19:0/18:1(9Z)) 8.57 1039.6416 M-H 7 1040.641258 C52H97O18P LMGP15010037 Eicosapentaenoic Acid-d5 6.55 306.2501 M-H 5 307.25596 C20H25D5O2 96379 NeuAcalpha2-3Galbeta-Cer(d18:1/20:0) 7.44 1081.6892 M+Cl 3 1046.722939 C55H102N2O16 LMSP0601AA03 56049 MIPC(d18:0/22:0) 8.57 1026.6889 M-H 2 1027.693628 C52H102NO16P LMSP03030063 103192 "PG(20:3(8Z,11Z,14Z)/0:0)" 8.13 533.2855 M-H 6 534.295773 C26H47O9P LMGP04050025 80013 Oleic acid(d2) 7.43 283.2624 M-H 5 284.26823 C18H32D2O2 LMFA01030810 45812 "PI(20:4(5Z,8Z,11Z,14Z)/0:0)" 6.78 619.2881 M-H 1 620.296168 C29H49O12P LMGP06050006 46748 "PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 6.77 643.2871 M-H 3 644.296168 C31H49O12P LMGP06050012 81177 "PI(22:0/20:4(5Z,8Z,11Z,14Z))" 7.94 941.604 M-H 9 942.619734 C51H91O13P LMGP06010688 80710 "TG(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z))" 8.56 945.6713 M+Cl 3 910.7050407 C60H94O6 HMDB0043797 131754915 Lys-Nap-OH 8.57 450.1665 M-H 1 451.17434 C24H25N3O6 65329 PA(18:1(9Z)/0:0)[U] 6.69 435.2499 M-H 4 436.25899 C21H41O7P 40948 "PG(20:4(5Z,8Z,11Z,14Z)/15:1(9Z))" 8.58 789.4446 M+Cl 4 754.478489 C41H71O10P LMGP04010625 79450 "TG(20:5(5Z,8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z))" 7.42 1005.674 M+Cl 0 970.7050407 C65H94O6 HMDB0055797 131766305 Palmitoleic Acid ethyl ester 8.56 281.2471 M-H 5 282.25588 C18H34O2 45010 Priverogenin B 7.44 509.3427 M+Cl 5 474.3709101 C30H50O4 HMDB0034644 90106 12314519 PC(O-15:0/2:0)[U] 7.44 508.3399 M-H 2 509.3481395 C25H52NO7P 40054 PG(22:1(11Z)/0:0) 12.08 601.3249 M+Cl 5 566.358374 C28H55O9P LMGP04050026 80014 Dihydromalyngic acid 4.46 329.2312 M-H 7 330.240625 C18H34O5 LMFA02000294 MG(13:0/0:0/0:0) 5.32 287.2203 M-H 9 288.2300595 C16H32O4 HMDB0072845 56604910 "PS(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z))" 8.58 774.4398 M-H 6 775.4424343 C42H66NO10P HMDB0112496 LMGP03010441 78105 52925551 Clupadonic acid 7.62 365.2281 M+Cl 9 330.25588 C22H34O2 LMFA04000082 PI(18:0/0:0) 12.08 599.3193 M-H 1 600.3274637 C27H53O12P HMDB0240261 LMGP06050004 46746 "PS(20:2(11Z,14Z)/21:0)" 10 856.5997 M-H 9 857.614588 C47H88NO10P LMGP03010583 78247 Methyl 7Z-hexadecenoate 8.25 267.2307 M-H 8 268.2402303 C17H32O2 HMDB0061858 LMFA07010496 14029831 Tyr Glu Tyr 8.56 472.1745 M-H 4 473.17982 C23H27N3O8 16574 PA(20:1(11Z)/0:0) 7.41 463.2851 M-H 4 464.2902908 C23H45O7P HMDB0062305 LMGP10050026 82345 52929759 PC(O-18:0/O-2:1(1E)) 7.44 570.3669 M+Cl 5 535.4001751 C28H58NO6P 40228 DHOAA(AcO)-Val-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe 8.57 790.4471 M-H 9 791.44693 C43H61N5O9 65478 PS(21:0/0:0) 12.08 602.3268 M+Cl 7 567.353622 C27H54NO9P LMGP03050026 78853 Methylisocitric acid 6.78 241.0116 M+Cl 2 206.04265 C7H10O7 58419 Gln Val Ala 7.92 351.1466 M+Cl 8 316.17467 C13H24N4O5 15674 Decanoylcholine 8.49 257.2343 M-H 7 258.2433043 C15H32NO2 HMDB0013228 LMFA07010826 85239 9974373 Trihexosylceramide (d18:1/18:0) 6.55 1086.6718 M+Cl 1 1051.701865 C54H101NO18 HMDB0004880 7137 14215292 (+/-)-alpha-Hydroxyisovaleric acid 0.41 153.0318 M+Cl 5 118.06299 C5H10O3 3751 His Trp His 9.08 477.1986 M-H 4 478.2077 C23H26N8O4 16970 Cristacarpin 7.92 353.1413 M-H 5 354.1467238 C21H22O5 HMDB0034025 3559400 "PI(22:1(11Z)/22:2(13Z,16Z))" 8.57 971.656 M-H 4 972.666684 C53H97O13P LMGP06010722 80744 PS(19:1(9Z)/0:0) 6.06 536.2976 M-H 3 537.306672 C25H48NO9P LMGP03050019 78846 Ricinoleic acid 7.62 297.2414 M-H 7 298.250795 C18H34O3 HMDB0034297 5282942 Oudemansin A 5.37 289.1453 M-H 3 290.1518092 C17H22O4 HMDB0039949 94491 131752766 "PG(20:4(5Z,8Z,11Z,14Z)/0:0)" 7.38 531.2732 M-H 1 532.280123 C26H45O9P LMGP04050010 46735 "DG(14:1(9Z)/18:4(6Z,9Z,12Z,15Z)/0:0)" 8.48 593.4001 M+Cl 4 558.428425 C35H58O5 HMDB0007048 58683 53477983 "LysoPE(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z))" 6.32 552.3089 M-H 1 553.3168394 C29H48NO7P HMDB0011499 LMGP02050063 62287 53480948 PIM2(16:0/18:0) 8.57 1161.6653 M-H 8 1162.662783 C55H103O23P LMGP15010054 PG(10:0/10:0)[U] 6.32 553.3111 M-H 7 554.32198 C26H51O10P 40851 PA(8:0/i-12:0) 8.53 479.2769 M-H 2 480.2852054 C23H45O8P HMDB0115685 131822341 "TG(15:0/22:4(7Z,10Z,13Z,16Z)/15:0)" 8.56 889.7009 M+Cl 6 854.7363409 C55H98O6 HMDB0043569 131754689 Glu His Ala 7.92 354.1432 M-H 4 355.14918 C14H21N5O6 20564 "DG(18:4(6Z,9Z,12Z,15Z)/18:3(9Z,12Z,15Z)/0:0)[iso2]" 8.56 645.4278 M+Cl 2 610.4597251 C39H62O5 HMDB0007337 LMGL02010506 58876 53478166 "PS(DiMe(13,5)/DiMe(13,5))" 6.69 976.6345 M-H 6 977.6357139 C54H92NO12P HMDB0061572 131770264 Tyr Thr Gln 8.58 409.1692 M-H 9 410.18015 C18H26N4O7 16374 Thyrotropin releasing hormone 9.57 361.1643 M-H 4 362.1702532 C16H22N6O4 C03958 HMDB0060080 44807 638678 PC(15:0/0:0)[S] 6.69 480.3087 M-H 2 481.3168394 C23H48NO7P 40283 "TG(22:2(13Z,16Z)/18:4(6Z,9Z,12Z,15Z)/22:2(13Z,16Z))" 11.66 1021.7993 M+Cl 0 986.8302413 C65H110O6 HMDB0054581 131765158 Tumonoic Acid H 6.69 482.3138 M-H 3 483.3196 C26H45NO7 65436 Myristic Acid ethyl ester 6.68 255.2311 M-H 7 256.24023 C16H32O2 45004 N-lactoyl-Valine 6.69 224.0677 M+Cl 10 189.100108 C8H15NO4 HMDB0062181 131770417 "(10E,12Z)-Hexadeca-10,12-dienoyl-CoA" 11.66 1000.3009 M-H 5 1001.3136 C37H62N7O17P3S C20999 Gulonic acid 0.38 195.0495 M-H 8 196.0583 C6H12O7 344 "PIM1(18:2(9Z,12Z)/16:2(9Z,12Z))" 9.75 991.5467 M-H 7 992.547358 C49H85O18P LMGP15010029 PC(O-18:1(9E)/0:0)[S] 6.69 542.3358 M+Cl 5 507.368875 C26H54NO6P 40373 PC(O-18:1(9E)/2:0)[U] 6.71 584.3495 M+Cl 1 549.3794196 C28H56NO7P 40012 D-Ribose;D-Ribopyranose 0.39 149.0443 M-H 8 150.0528 C5H10O5 C21057 "PS(20:3(8Z,11Z,14Z)/0:0)" 6.84 546.2808 M-H 5 547.291022 C26H46NO9P LMGP03050022 78849 NeuAcalpha2-3Galbeta-Cer(d18:1/16:0) 6.69 1025.6289 M+Cl 1 990.660339 C51H94N2O16 LMSP0601AA01 56047 "LysoPA(20:2(11Z,14Z)/0:0)" 6.85 461.2629 M-H 10 462.2746407 C23H43O7P HMDB0114758 87977098 PG(18:0/0:0)[U] 6.84 547.2837 M+Cl 6 512.31142 C24H49O9P 40877 D-threonic acid 0.41 135.0295 M-H 3 136.03717 C4H8O5 35473 Taurochenodeoxycholic acid 3-sulfate 6.84 562.2465 M-H 9 563.258665 C26H45NO8S2 LMST05020029 57980 TG(20:0/15:0/20:0) 11.66 903.8308 M-H 9 904.8458913 C58H112O6 HMDB0045503 131756504 "TG(20:1(11Z)/o-18:0/20:4(5Z,8Z,11Z,14Z))" 11.66 957.8125 M+Cl 8 922.8353266 C61H110O5 HMDB0050859 131761590 PIP(20:1(11Z)/18:1(9Z)) 9.61 969.5446 M-H 3 970.5547598 C47H88O16P2 HMDB0010000 61381 131750506 DHA 6.28 327.2312 M-H 5 328.2402303 C22H32O2 C06429 HMDB0002183 LMFA01030185 3457 445580 Fuca1-2Galß1-4[Fuca1-3]GlcNAcß-Sp 6.33 743.2846 M-H 1 744.29128 C28H48N4O19 3645 Trihexosylceramide (d18:1/24:0) 11.65 1134.7878 M-H 1 1135.795766 C60H113NO18 HMDB0004886 7143 14184732 trans-Aconitic acid 0.41 173.0081 M-H 6 174.0164379 C6H6O6 C02341 HMDB0000958 3771 444212 PIM2(17:0/14:0) 6.72 1119.6159 M-H 7 1120.615833 C52H97O23P LMGP15010056 Neu5Aca2-3Galß1-4Glcß-Sp 12.06 701.2426 M-H 8 702.24433 C25H42N4O19 3609 Arg Val His 6.69 409.2339 M-H 5 410.239 C17H30N8O4 17336 "PIP(18:3(6Z,9Z,12Z)/18:1(11Z))" 9.65 1011.5297 M-H 8 1012.528939 C48H86O18P2 HMDB0009994 61375 131750502 PI(19:0/0:0) 6.31 613.3329 M-H 5 614.343119 C28H55O12P LMGP06050027 81192 Fructosamine 0.35 214.0495 M+Cl 4 179.0793725 C6H13NO5 HMDB0002030 58080 20484 "TG(20:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z)/20:1(11Z))" 11.62 1023.8233 M+Cl 8 988.8458913 C65H112O6 HMDB0050718 131761456 S-(PGA2)-glutathione 7.45 640.2907 M-H 0 641.2982154 C30H47N3O10S HMDB0013062 53481602 PIM1(16:0/14:0) 9.66 943.5455 M-H 6 944.547358 C45H85O18P LMGP15010002 "TG(20:4(5Z,8Z,11Z,14Z)/22:1(13Z)/20:4(5Z,8Z,11Z,14Z))" 11.66 983.8128 M-H 6 984.8145912 C65H108O6 HMDB0054155 131764767 "TG(20:0/18:3(6Z,9Z,12Z)/20:0)" 11.65 975.8197 M+Cl 5 940.8458913 C61H112O6 HMDB0045893 131756864 N-oleoyl histidine 6.65 454.283 M+Cl 3 419.314792 C24H41N3O3 LMFA08020133 75515 His His Glu 12.18 456.1412 M+Cl 2 421.17098 C17H23N7O6 16526 "PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 6.32 602.3009 M+Cl 2 567.3324895 C30H50NO7P HMDB0010404 LMGP01050056 61713 10415542 PG(O-20:0/0:0) 7.45 561.3319 M+Cl 2 526.363459 C26H55O8P LMGP04060001 80025 CPA(16:0/0:0) 6.68 391.2237 M-H 5 392.2327754 C19H37O6P HMDB0007003 9801940 "TG(20:5(5Z,8Z,11Z,14Z,17Z)/22:2(13Z,16Z)/o-18:0)" 11.67 945.8194 M-H 9 946.8353266 C63H110O5 HMDB0055768 131766280 enantio-PAF C-16 7.45 558.3318 M+Cl 3 523.3637704 C26H54NO7P 43413 "TG(20:3(5Z,8Z,11Z)/o-18:0/20:3(5Z,8Z,11Z))" 11.65 919.8116 M-H 1 920.8196766 C61H108O5 HMDB0051391 131762122 "PE(MonoMe(11,5)/MonoMe(11,5))" 9.76 850.5563 M-H 5 851.5676344 C47H82NO10P HMDB0061531 131770203 PI(19:0/16:0) 9.76 851.5597 M-H 7 852.572784 C44H85O13P LMGP06010925 80947 TG(18:0/o-18:0/18:0) 11.65 911.8216 M+Cl 1 876.8509767 C57H112O5 HMDB0045451 131756452 "PG(18:2(9Z,12Z)/0:0)" 7.7 507.2719 M-H 2 508.280123 C24H45O9P LMGP04050014 80002 "TG(22:1(13Z)/19:2n6/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 11.66 997.8209 M-H 2 998.8302413 C66H110O6 HMDB0051712 131762421 "PG(22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 10.08 873.5634 M-H 2 874.572389 C50H83O10P LMGP04010786 79611 Ethyl 3-iodo-2E-acrylate 9.4 260.9147 M+Cl 1 225.945003 C5H7IO2 LMFA01090138 96865 PC(13:0/0:0)[U] 6.65 452.2776 M-H 1 453.2855393 C21H44NO7P 40277 Yakuchinone A;Yakuchinone-A 12.09 311.1675 M-H 7 312.1725 C20H24O3 C20211 "DAT(19:0/25:0(2Me[S],3OH[S],4Me[S],6Me[S]))" 11.65 1043.7999 M-H 2 1044.805212 C59H112O14 LMSL03000018 82446 "MG(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0)" 6.83 479.2966 M+Cl 7 444.3239599 C28H44O4 HMDB0011560 131801685 Pristimerol 6.3 501.2809 M+Cl 7 466.30831 C30H42O4 44017 "ent-2alpha,3alpha-Dihydroxyisokaurene" 6.3 303.2314 M-H 5 304.2402 C20H32O2 C21831 PI(22:0/15:0) 9.9 879.5893 M-H 9 880.604084 C46H89O13P LMGP06010672 80694 "TG(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/24:1(15Z))" 11.66 1009.8074 M+Cl 8 974.8302413 C64H110O6 HMDB0043785 131754903 "PG(P-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 9.75 869.5434 M+Cl 4 834.577474 C48H83O9P LMGP04030093 79997 (+)-12-hydroxy-9Z-hexadecenoic acid 6.88 269.2113 M-H 3 270.219496 C16H30O3 LMFA01050270 74634 "PE(20:4(5Z,8Z,11Z,14Z)/0:0)" 6.3 500.2776 M-H 1 501.2855393 C25H44NO7P HMDB0011517 LMGP02050009 46715 42607465 "PE(20:3(5Z,8Z,11Z)/14:0)" 9.8 712.4903 M-H 3 713.4995548 C39H72NO8P HMDB0009316 60712 53479742 Methionyl-Glutamate 0.62 276.0804 M-H 7 277.0858174 C10H17N2O5S HMDB0028972 131750777 "PS(DiMe(11,5)/DiMe(11,3))" 9.66 892.5329 M-H 2 893.5418135 C48H80NO12P HMDB0061561 131770242 "PE(20:3(8Z,11Z,14Z)/0:0)" 6.55 502.2926 M-H 3 503.3011893 C25H46NO7P HMDB0011516 LMGP02050022 77688 52925141 PE(18:1(9Z)/0:0) 6.83 478.2933 M-H 1 479.3011893 C23H46NO7P HMDB0011506 LMGP02050004 40778 58177709 PI(O-20:0/14:1(9Z)) 10 821.5527 M-H 3 822.562219 C43H83O12P LMGP06020045 81029 PS(22:0/0:0) 6.43 616.3332 M+Cl 9 581.369272 C28H56NO9P LMGP03050025 78852 Sericetin Diacetate 0.33 487.1773 M-H 2 488.1835 C29H28O7 43609 Cys Glu Cys 0.39 352.062 M-H 6 353.07153 C11H19N3O6S2 18934 PC(23:0/26:0)[U] 11.66 970.8127 M-H 8 971.8282061 C57H114NO8P 39880 "DG(20:5(5Z,8Z,11Z,14Z,17Z)/0:0/20:5(5Z,8Z,11Z,14Z,17Z)) (d5)" 9.73 700.4786 M+Cl 4 665.506251 C43H59D5O5 LMGL02010308 4683 PS(18:0/19:0)[U] 9.99 804.5717 M-H 5 805.58328 C43H84NO10P 40822 TG(15:0/24:0/15:0) 11.66 889.8221 M-H 1 890.8302413 C57H110O6 HMDB0043134 131754262 DG(18:2n6/0:0/22:6n3) 9.8 713.4922 M+Cl 1 678.5223254 C44H70O5 HMDB0056295 131801995 "PC(P-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 9.94 880.5971 M+Cl 3 845.629843 C50H88NO7P LMGP01030104 76565 "PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 6.48 568.2672 M-H 2 569.275372 C28H44NO9P LMGP03050013 78840 "PI(O-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 9.74 867.54 M-H 1 868.546569 C47H81O12P LMGP06020089 81073 "PC(20:4(5Z,8Z,11Z,14Z)/0:0)" 6.33 578.3009 M+Cl 2 543.3324895 C28H50NO7P HMDB0010395 LMGP01050048 61705 24779476 N-lactoyl-Phenylalanine 3.02 236.0906 M-H 9 237.100108 C12H15NO4 HMDB0062175 11075454 PG(21:0/0:0) 6.32 589.3333 M+Cl 10 554.358374 C27H55O9P LMGP04050029 80017 PGD2-d4 7.99 355.2452 M-H 8 356.249675 C20H28D4O5 LMFA03010007 3808 Galacturonic acid 0.38 193.0335 M-H 10 194.04265 C6H10O7 45875 "PI(18:3(9Z,12Z,15Z)/0:0)" 6.29 593.2678 M-H 9 594.280518 C27H47O12P LMGP06050028 81193 Pyruvic acid 0.39 87.0089 M-H 1 88.01604399 C3H4O3 C00022 HMDB0000243 LMFA01060077 117 1060 gamma-Glutamyl-beta-cyanoalanine 6.3 242.0784 M-H 1 243.0855205 C9H13N3O5 C05711 HMDB0060478 63617 53297342 Pro Arg Gly 12.13 327.1818 M-H 10 328.1859 C13H24N6O4 17861 PE(22:1(13Z)/14:0) 9.99 744.5502 M-H 6 745.5621551 C41H80NO8P HMDB0009514 60903 53479852 "TG(21:0/22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]" 11.66 1057.8068 M+Cl 7 1022.830242 C68H110O6 LMGL03012577 39075 N-lactoyl-Leucine 2.84 202.1066 M-H 9 203.115758 C9H17NO4 HMDB0062176 57329455 Purine deoxyribonucleoside;Purine 2'-deoxyribonucleoside 12.04 235.083 M-H 3 236.0909 C10H12N4O3 C20463 Asp Gly Asp 3.02 304.0769 M-H 6 305.08591 C10H15N3O8 16992 "PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 6.28 524.2777 M-H 1 525.2855393 C27H44NO7P HMDB0011526 LMGP02050013 77679 52925132 "TG(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3]" 11.66 1055.7851 M+Cl 1 1020.814592 C68H108O6 LMGL03012585 39083 PI(20:0/18:1(9Z)) 9.66 927.5691 M+Cl 5 892.604084 C47H89O13P LMGP06010923 80945 Prostaglandin E2-PEG11-biotin 6.69 1103.6451 M-H 3 1104.64912 C54H96N4O17S 63000 CL(8:0/8:0/i-13:0/i-14:0) 6.29 1093.6099 M+Cl 3 1058.643576 C52H100O17P2 HMDB0117023 131823632 Coriandrin 0.31 229.0508 M-H 1 230.0579088 C13H10O4 HMDB0033329 89178 119586 Oxalosuccinic acid 12.21 189.0047 M-H 3 190.0113525 C6H6O7 C05379 HMDB0003974 3326 972 "PE(DiMe(13,5)/DiMe(9,5))" 9.9 878.586 M-H 6 879.5989345 C49H86NO10P HMDB0061493 131770165 LysoPA(22:0/0:0) 6.33 529.3113 M+Cl 9 494.337241 C25H51O7P HMDB0114749 17786745 "PC(DiMe(11,3)/DiMe(9,5))" 9.65 901.5669 M+Cl 7 866.5911095 C48H85NO10P HMDB0061394 131770066 Gln Val Lys 8 372.2225 M-H 7 373.23252 C16H31N5O5 15673 Docosahexaenoyl Serotonin 7.52 485.3213 M-H 8 486.32463 C32H42N2O2 62951 Phloionolic acid 5.15 331.2469 M-H 6 332.2562743 C18H36O5 C19621 HMDB0034295 LMFA02000147 35480 5282938 "PC(22:5(4Z,7Z,10Z,13Z,16Z)/P-18:1(11Z))" 9.79 852.5673 M+Cl 1 817.5985406 C48H84NO7P HMDB0008687 60133 53479337 Tyr Trp Cys 12.21 469.1562 M-H 2 470.16239 C23H26N4O5S 16990 "PE(22:4(7Z,10Z,13Z,16Z)/0:0)" 6.33 528.3087 M-H 2 529.3168394 C27H48NO7P HMDB0011523 LMGP02050014 77680 52925133 Prostaglandin D2-1-glyceryl ester 11.62 425.255 M-H 1 426.2617536 C23H38O7 HMDB0013653 85243 53481917 Galß1-3GalNAcß1-3Gala1-4Galß1-4Glcß-Sp 11.66 937.3231 M-H 4 938.33393 C34H58N4O26 3669 "Deoxycorticosterone acetate;21-Acetoxypregn-4-ene-3,20-dione;Percotol" 8 371.2192 M-H 10 372.23006 C23H32O4 C14554 3976 5952 Phe Arg Pro 8.57 417.2219 M-H 9 418.23285 C20H30N6O4 15862 PC(O-12:0/2:0)[U] 7.02 466.2948 M-H 2 467.3011893 C22H46NO7P 40039 PI(O-16:0/20:1(11Z)) 10.05 849.5816 M-H 5 850.593519 C45H87O12P LMGP06020013 80997 "PA(22:5(4Z,7Z,10Z,13Z,16Z)/22:0)" 9.99 805.5752 M-H 0 806.5825566 C47H83O8P HMDB0115367 131822124 "PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 7.32 555.2714 M-H 3 556.280123 C28H45O9P LMGP04050016 80004 Ile-Trp-OH 8.49 424.1489 M-H 6 425.15869 C22H23N3O6 65028 "(13S,17R,20S)-delta14-16-NeuroF[16R,19R]" 3.92 393.2296 M-H 3 394.23554 C22H34O6 LMFA04020040 Galabiosylceramide (d18:1/12:0) 9.64 840.5319 M+Cl 9 805.55514 C42H79NO13 7090 "PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:0)" 10 806.5755 M-H 6 807.5778051 C46H82NO8P HMDB0008497 LMGP01011937 59943 52923351 "PS(22:2(13Z,16Z)/22:4(7Z,10Z,13Z,16Z))" 9.66 926.5609 M+Cl 8 891.598935 C50H86NO10P HMDB0112782 LMGP03010785 78449 52925895 His Glu Arg 8.01 439.207 M-H 2 440.21318 C17H28N8O6 18616 "ent-Cassa-12,15-dien-2beta-ol" 8.48 323.2173 M+Cl 9 288.2453 C20H32O C21827 N-palmitoyl glutamine 7.04 383.2893 M-H 6 384.298808 C21H40N2O4 LMFA08020127 75509 N2-Acetyl-L-aminoadipyl-delta-phosphate 0.4 282.0406 M-H 8 283.0457 C8H14NO8P C12987 63445 443993 Neuromedin N (1-4) 6.28 503.2852 M-H 5 504.294785 C26H40N4O6 HMDB0013021 53481582 Tyr Pro Glu 7.99 406.1616 M-H 1 407.16925 C19H25N3O7 17352 Pro Gln Asn 8.49 356.1594 M-H 5 357.16483 C14H23N5O6 15918 "PI(19:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 10.1 923.5736 M-H 9 924.572784 C50H85O13P LMGP06010447 80469 Isorhamnetin 7.65 315.048 M-H 10 316.0583027 C16H12O7 C10084 HMDB0002655 LMPK12110002 3445 5281654 Maleic acid homopolymer 0.38 143.0339 M-H 8 144.0422587 C6H8O4 C00922 HMDB0036232 63874 3032309 N-gamma-Glutamylglutamine 2.86 274.1051 M-H 2 275.1117353 C10H17N3O6 HMDB0029147 21122973 Ganglioside GM3 (d18:0/12:0) 7.52 1097.6646 M-H 5 1098.666208 C53H98N2O21 HMDB0011913 62615 53481189 Trp Arg Cys 8.57 498.1709 M+Cl 3 463.20017 C20H29N7O4S 16667 Isolimonic acid glucoside 12.06 703.2394 M+Cl 3 668.2680207 C32H44O15 HMDB0039365 93942 131752617 Ganglioside GA2 (d18:1/12:0) 6.3 1043.6062 M+Cl 2 1008.634514 C50H92N2O18 HMDB0004888 7145 22833614 "ent-15,16-Epoxy-1(10),13(16),14-halimatrien-19-oic acid" 5.71 315.1951 M-H 5 316.2038448 C20H28O3 HMDB0039442 94015 131752649 PE(20:1(11Z)/0:0) 7.53 506.3242 M-H 2 507.3324895 C25H50NO7P HMDB0011512 LMGP02050020 77686 52925139 Pipercyclobutanamide A 6.49 569.2705 M-H 8 570.272987 C34H38N2O6 HMDB0036360 91504 131751971 CL(8:0/8:0/12:0/12:0) 6.26 1051.5638 M+Cl 2 1016.596626 C49H94O17P2 HMDB0116899 131823508 Methyl isobutyrate 0.32 137.0372 M+Cl 3 102.0680796 C5H10O2 HMDB0031249 87524 11039 Donhexocin 7.99 613.4731 M-H 7 614.4757691 C35H66O8 HMDB0033087 88979 85270250 PG(16:0/0:0)[U] 9.48 483.2714 M-H 3 484.28012 C22H45O9P 40874 "DG(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/0:0)" 9.73 699.475 M+Cl 2 664.5066753 C43H68O5 HMDB0007518 LMGL02010207 4550 9543872 "PS(17:1(9Z)/22:2(13Z,16Z))" 9.81 826.5568 M-H 4 827.567638 C45H82NO10P LMGP03010275 77939 "PA(17:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 8 765.4244 M+Cl 3 730.457359 C42H67O8P LMGP10010305 81471 PIM1(18:0/18:0) 6.68 1027.6289 M-H 5 1028.641258 C51H97O18P LMGP15010018 Thr Tyr Asp 12.06 396.1448 M-H 9 397.14852 C17H23N3O8 15840 "TG(22:4(7Z,10Z,13Z,16Z)/o-18:0/22:4(7Z,10Z,13Z,16Z))" 11.65 1007.82 M+Cl 0 972.8509767 C65H112O5 HMDB0054901 131765445 Asp Arg Asp 8.49 403.1595 M-H 3 404.16556 C14H24N6O8 17022 PC(O-14:0/2:0)[U] 7.03 494.324 M-H 2 495.3324895 C24H50NO7P 40049 Panaquinquecol 2 7.2 275.167 M-H 6 276.1725446 C17H24O3 HMDB0038938 LMFA05000687 93549 14827985 N-lactoyl-Methionine 1.84 220.0628 M-H 10 221.0721791 C8H15NO4S HMDB0062182 131770418 "PI(O-16:0/20:2(11Z,14Z))" 10.03 847.5728 M-H 3 848.577869 C45H85O12P LMGP06020014 80998 PC(16:1(9Z)/0:0)[U] 6.51 492.3077 M-H 4 493.3168394 C24H48NO7P 40289 Marmesin rutinoside 8.58 553.1966 M-H 7 554.1999412 C26H34O13 HMDB0041413 95811 85117146 PG(a-13:0/i-24:0) 9.81 827.5603 M+Cl 4 792.5880359 C43H85O10P HMDB0116653 131823286 Idebenone 10.85 337.2029 M-H 3 338.20932 C19H30O5 757 "Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside" 0.43 649.0991 M-H 9 650.111914 C28H26O18 HMDB0039184 93777 78407221 PI(16:0/0:0) 7.65 571.2881 M-H 1 572.296168 C25H49O12P LMGP06050002 46744 Cyclodehydroisolubimin 6.36 233.1528 M-H 8 234.1619799 C15H22O2 HMDB0037038 92017 14258974 Prostaglandin G2 2-glyceryl Ester 9.79 441.2508 M-H 3 442.2566682 C23H38O8 HMDB0062591 91666454 PA(P-16:0/20:1(11Z)) 9.7 685.522 M-H 6 686.525044 C39H75O7P LMGP10030019 82259 Trp Arg Arg 9.48 551.2583 M+Cl 6 516.2921 C23H36N10O4 17310 PI(22:1(11Z)/20:0) 8.49 947.6543 M-H 5 948.666684 C51H97O13P LMGP06010713 80735 omega-Cadinene 7.89 203.1816 M-H 5 204.1878008 C15H24 HMDB0038203 92936 10375655 Ile His Gln 5.59 431.1824 M+Cl 2 396.21212 C17H28N6O5 16176 PI(15:1(9Z)/22:0) 9.76 877.5741 M-H 8 878.588434 C46H87O13P LMGP06010155 80177 "PE(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z))" 8 766.4266 M+Cl 6 731.4526046 C41H66NO8P HMDB0009195 LMGP02010754 60601 52924455 PG(21:0/20:1(11Z)) 9.95 881.5994 M+Cl 6 846.634989 C47H91O10P LMGP04010693 79518 PG(20:1(11Z)/0:0) 7.65 573.2936 M+Cl 5 538.327073 C26H51O9P LMGP04050023 80011 N-Acetyl-D-galactosaminyldiphosphoundecaprenol 6.28 1002.5609 M-H 2 1003.57035 C54H87NO12P2 C05845 66339 11953860 "PGP(22:5(4Z,7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 9.65 947.4811 M-H 4 948.4917666 C50H78O13P2 HMDB0116495 131823150 Neurokinin A;Substance K;Neuromedin L 6.32 1167.5335 M+Cl 5 1132.56991 C50H80N14O14S C16097 71129 13561815 Tyr Ile Gln 7.89 457.1879 M+Cl 5 422.21654 C20H30N4O6 15735 Loquatifolin A 7.98 857.3906 M+Cl 5 822.4249153 C39H66O18 HMDB0030434 86975 131751016 "CL(8:0/8:0/11:0/18:2(9Z,11Z))" 8.56 1081.6343 M-H 2 1082.643576 C54H100O17P2 HMDB0116884 131823493 LPIM3(19:0/0:0) 9.59 1099.4888 M-H 5 1100.501593 C46H85O27P LMGP15040022 gamma-Glutamylasparagine 5.76 260.089 M-H 1 261.0960852 C9H15N3O6 HMDB0029144 131801686 "PIM2(18:2(9Z,12Z)/16:2(9Z,12Z))" 6.8 1189.5716 M+Cl 2 1154.600183 C55H95O23P LMGP15010077 Pro Arg Ala 12.19 341.196 M-H 5 342.20155 C14H26N6O4 17585 N6-cis-p-Coumaroylserotonin 4.87 321.1275 M-H 9 322.1317425 C19H18N2O3 HMDB0038340 93060 5458879 PS(15:0/22:1(13Z)) 9.88 802.557 M-H 4 803.5676348 C43H82NO10P HMDB0112335 131819718 "PA(20:2(11Z,14Z)/15:0)" 8.57 721.4551 M+Cl 4 686.4886562 C38H71O8P HMDB0115534 LMGP10010560 81726 52929153 PA(P-16:0/16:1(9Z)) 8 629.4534 M-H 3 630.462444 C35H67O7P LMGP10030008 82248 ent-16a-Hydroxy-17-acetoxy-19-kauranal 5.85 361.236 M-H 7 362.2457096 C22H34O4 HMDB0041495 95881 73753379 "PS(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 9.74 876.5686 M-H 8 877.583288 C49H84NO10P LMGP03010004 3872 Uridine 0.41 243.0606 M-H 7 244.0695361 C9H12N2O6 C00299 HMDB0000296 90 6029 Trp Ser His 8.57 427.1757 M-H 5 428.18082 C20H24N6O5 15801 Val Met Trp 7.99 433.1939 M-H 6 434.19878 C21H30N4O4S 16104 "PS(20:3(8Z,11Z,14Z)/21:0)" 9.96 854.588 M-H 4 855.598938 C47H86NO10P LMGP03010614 78278 Cytidine monophosphate N-acetylneuraminic acid 0.42 613.1408 M-H 1 614.1472675 C20H31N4O16P C00128 HMDB0001176 434 448209 Prostaglandin E2 p-acetamidophenyl ester 9.47 484.2748 M-H 9 485.27774 C28H39NO6 45604 "Cyclic di-3',5'-adenylate;Cyclic di-AMP" 0.46 693.0745 M+Cl 0 658.105 C20H24N10O12P2 C20565 "PA(24:0/18:3(6Z,9Z,12Z))" 9.77 817.5473 M+Cl 6 782.5825566 C45H83O8P HMDB0115437 131822175 N-Glycolylneuraminic acid 0.39 360.069 M+Cl 4 325.1008958 C11H19NO10 HMDB0000833 3580 123802 PG(18:1(9E)/0:0)[U] 9.64 509.2872 M-H 3 510.29577 C24H47O9P 40875 PE-Cer(d14:1(4E)/20:0(2OH)) 9.72 711.4813 M+Cl 5 676.515541 C36H73N2O7P LMSP03020060 103099 Oxidized glutathione 0.42 611.1442 M-H 1 612.1519619 C20H32N6O12S2 HMDB0003337 45 5255796 PE(14:1(9Z)/0:0) 9.09 422.2281 M-H 8 423.2385891 C19H38NO7P HMDB0011501 LMGP02050032 77698 52925151 Asp Cys Gly 0.34 292.0619 M-H 3 293.06816 C9H15N3O6S 15830 LTB5 5.45 333.2048 M-H 7 334.2144094 C20H30O4 HMDB0005073 LMFA03020010 36241 5283125 Lipoxin A5 7.89 385.1768 M+Cl 5 350.20932 C20H30O5 45338 N-lactoyl-Tyrosine 1.88 252.0862 M-H 6 253.0950226 C12H15NO5 HMDB0062177 57329379 Ribonic acid 0.39 165.0389 M-H 9 166.0477381 C5H10O6 C01685 HMDB0000867 3290 5460677 "PGP(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z))" 12 921.4638 M-H 5 922.4761165 C48H76O13P2 HMDB0116746 131823374 Trp Ser Asn 8 404.1595 M-H 5 405.16483 C18H23N5O6 16540 Trp Lys Pro 7.89 464.2095 M+Cl 6 429.23761 C22H31N5O4 15855 "PE(20:3(8Z,11Z,14Z)/14:1(9Z))" 9.72 710.474 M-H 4 711.4839047 C39H70NO8P HMDB0009350 LMGP02010905 60746 52924606 Gamma-linolenyl carnitine 6.68 456.2887 M+Cl 0 421.3192089 C25H43NO4 HMDB0006318 LMFA07010893 58389 53477819 DG(15:0/22:0/0:0)[iso2] 10.07 637.5716 M-H 9 638.5849256 C40H78O5 HMDB0007086 LMGL02010443 58721 53478015 Hippurin-1 6.42 555.3122 M+Cl 5 520.340006 C30H48O7 LMST01090003 84246 Methyl Phenylglyoxalate 1.18 163.0389 M-H 7 164.0473441 C9H8O3 HMDB0062605 84835 "PC(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 9.66 864.5347 M+Cl 4 829.5621551 C48H80NO8P HMDB0008156 LMGP01010947 59602 24778983 Sericetin 8 403.1573 M-H 5 404.162375 C25H24O5 LMPK12111649 44599 PA(O-16:0/14:0) 8.09 605.4495 M-H 9 606.462444 C33H67O7P LMGP10020004 82150 PA(15:0/0:0) 7.89 395.2194 M-H 3 396.2276905 C18H37O7P HMDB0062324 LMGP10050037 82356 52929767 "PG(18:3(6Z,9Z,12Z)/15:0)" 7.88 729.464 M-H 10 730.478489 C39H71O10P LMGP04010370 79195 Polyporusterone A 5.98 513.3011 M+Cl 5 478.3294392 C28H46O6 HMDB0038495 93173 85041613 Ser Trp Pro 8.49 423.1455 M+Cl 4 388.17467 C19H24N4O5 16698 Trp Trp Pro 8.57 486.2106 M-H 8 487.22195 C27H29N5O4 19226 N-Acetyl-D-galactosamine 1-phosphate 0.39 300.0464 M-H 9 301.0562676 C8H16NO9P HMDB0006480 58422 22833661 PS(12:0/0:0) 8 440.203 M-H 6 441.212772 C18H36NO9P LMGP03050008 78835 "PI(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 9.64 865.53 M-H 7 866.530919 C47H79O12P LMGP06030093 81170 PIM2(16:0/16:1(9Z)) 6.74 1167.5836 M+Cl 1 1132.615833 C53H97O23P LMGP15010052 "DG(20:4(5Z,8Z,11Z,14Z)/15:0/0:0)" 9.55 637.4597 M+Cl 1 602.4910252 C38H66O5 HMDB0007503 58999 53478289 PS(17:1(9Z)/0:0) 7.68 508.2632 M-H 10 509.275372 C23H44NO9P LMGP03050033 78860 "MG(0:0/18:4(6Z,9Z,12Z,15Z)/0:0)" 8 349.2352 M-H 9 350.2457096 C21H34O4 HMDB0011541 62325 53480962 Coriolic acid 7.11 295.226 M-H 6 296.2351449 C18H32O3 HMDB0112194 LMFA02000154 5282947 N-Acetyl-L-tyrosine 0.38 258.0526 M+Cl 6 223.0844579 C11H13NO4 HMDB0000866 5827 68310 PGP(16:1(9Z)/16:1(9Z)) 8 833.4121 M+Cl 3 798.4448164 C38H72O13P2 HMDB0013488 53481808 Limaprost 7.88 379.2455 M-H 9 380.25627 C22H36O5 45597 "PA(22:2(13Z,16Z)/22:4(7Z,10Z,13Z,16Z))" 9.88 803.5604 M-H 1 804.5669066 C47H81O8P HMDB0115317 LMGP10010784 81950 52929377 Arg Glu Cys 7.99 405.1596 M-H 8 406.16345 C14H26N6O6S 16329 E-Phenylitaconyl-CoA 0.39 990.131 M+Cl 1 955.16255 C32H44N7O19P3S 62870 MIPC(t20:0/26:0(2OH)) 9.7 1142.7612 M-H 8 1143.777358 C58H114NO18P LMSP03030095 103224 Phe Gln Phe 10.52 475.1732 M+Cl 5 440.20597 C23H28N4O5 16088 gamma-L-Glutamyl-butirosin B 6.33 719.2879 M+Cl 1 684.31777 C26H48N6O15 C18005 72001 46174033 Met Asn Asn 0.39 376.1309 M-H 3 377.1369 C13H23N5O6S 15896 PGF1 analog 9.97 351.2194 M-H 5 352.22497 C20H32O5 3021 PE(O-20:0/22:0) 0.31 852.6616 M+Cl 0 817.692443 C47H96NO7P LMGP02020090 77569 Estradiol acetate glucuronide 9.08 489.2126 M-H 1 490.2202827 C26H34O9 HMDB0061687 131770405 Asn Asn Arg 5.45 401.1933 M-H 8 402.19753 C14H26N8O6 19087 Estriol Benzyl Ether 9.06 413.1922 M+Cl 9 378.2195 C25H30O3 44289 gamma-L-Glutamyl-L-2-aminobutyrate 0.39 231.0985 M-H 1 232.1059 C9H16N2O5 C21015 Tyr Tyr Thr 8.51 444.1747 M-H 7 445.1849 C22H27N3O7 18125 delta5-Demissine 9.61 1014.5317 M-H 4 1015.535194 C50H81NO20 HMDB0033029 88921 131751363 ent-9-L1-PhytoP 10.76 307.1929 M-H 5 308.19876 C18H28O4 LMFA02030003 Cys Lys Lys 8.57 412.1815 M+Cl 6 377.20968 C15H31N5O4S 17941 Tetrahydrodipicolinate 0.42 170.0459 M-H 0 171.0531578 C7H9NO4 HMDB0012289 62916 632 PI(O-16:0/21:0) 7.87 865.6099 M-H 9 866.624819 C46H91O12P LMGP06020015 80999 Thr Gly Gly 0.42 268.0729 M+Cl 10 233.10117 C8H15N3O5 15962 Histidinyl-Glutamate 0.4 318.0743 M+Cl 2 283.1042446 C11H15N4O5 HMDB0028884 131750769 ethyl 3-(4-methoxyphenyl)oxirane-2-carboxylate 5.6 221.0836 M-H 8 222.0892089 C12H14O4 HMDB0131284 86025 "PI(12:0/18:4(6Z,9Z,12Z,15Z))" 8.1 809.4052 M+Cl 5 774.431934 C39H67O13P LMGP06010024 80046 PG(22:0/17:0) 9.96 855.5916 M+Cl 3 820.619339 C45H89O10P LMGP04010707 79532 "PC(14:2(Z)l8,8/0:0)[U]" 6.48 464.2766 M-H 4 465.2855393 C22H44NO7P 40281 "PI(22:1(11Z)/22:4(7Z,10Z,13Z,16Z))" 7.99 967.6254 M-H 3 968.635384 C53H93O13P LMGP06010723 80745 Lys Ala His 8.49 353.1931 M-H 3 354.20155 C15H26N6O4 18248 PI(16:1(9Z)/14:1(9Z)) 7.88 813.4281 M+Cl 6 778.463234 C39H71O13P LMGP06010172 80194 D-Fructose 6-phosphate;D-Fructose 6-phosphoric acid;Neuberg ester 0.39 259.0239 M-H 6 260.0297 C6H13O9P C00085 439160 Asp Trp Ser 12.17 441.1201 M+Cl 5 406.14885 C18H22N4O7 16084 N-(2'-(4-benzenesulfonamide)-ethyl) arachidonoyl amine 10.17 485.2806 M-H 8 486.291616 C28H42N2O3S LMFA08020053 36721 "dTDP-4-dimethylamino-4,6-dideoxy-5-C-methyl-D-allose" 0.35 588.1414 M-H 8 589.14378 C19H33N3O14P2 C11447 69044 443208 Isovalerylsarcosine 5.2 208.0759 M+Cl 8 173.1051934 C8H15NO3 HMDB0002087 6480 137394 Neu5Gca2-3Galß1-4Glcß-Sp 6.79 717.2354 M-H 5 718.23924 C25H42N4O20 3614 MIPC(d18:0/16:0(2OH)) 6.82 958.5951 M-H 8 959.594643 C46H90NO17P LMSP03030054 103183 Glu Arg Asn 8 452.1656 M+Cl 2 417.1972 C15H27N7O7 16611 Cys Phe Lys 8.01 431.1555 M+Cl 7 396.18313 C18H28N4O4S 18253 CL(8:0/10:0/13:0/13:0) 7.42 1071.6539 M-H 2 1072.659226 C53H102O17P2 HMDB0117557 131824166 PG(P-20:0/0:0) 6.86 559.3167 M+Cl 1 524.347808 C26H53O8P LMGP04070001 80028 "PS(22:4(7Z,10Z,13Z,16Z)/17:2(9Z,12Z))" 11.98 820.5175 M-H 5 821.520688 C45H76NO10P LMGP03010797 78461 Phe-Phe-OH 0.33 455.1008 M+Cl 2 420.13214 C23H20N2O6 65009 "PC(P-16:0/22:2(13Z,16Z))" 10.03 832.5983 M+Cl 1 797.6298407 C46H88NO7P HMDB0011225 62055 53480691 PS(17:1(9Z)/22:1(11Z)) 9.87 828.5702 M-H 7 829.583288 C45H84NO10P LMGP03010274 77938 Tyr-Gly-OH 0.79 359.0859 M-H 7 360.09575 C17H16N2O7 65064 Thr Lys Thr 8.57 383.1725 M+Cl 6 348.20089 C14H28N4O6 18080 PG(21:0/18:1(9Z)) 9.8 853.5724 M+Cl 1 818.603689 C45H87O10P LMGP04010685 79510 Ser Trp Tyr 8.3 453.1789 M-H 2 454.18524 C23H26N4O6 15948 Glu Pro Glu 8.49 372.1437 M-H 7 373.14852 C15H23N3O8 16422 "PGP(18:3(6Z,9Z,12Z)/18:3(9Z,12Z,15Z))" 7.88 881.412 M+Cl 3 846.4448154 C42H72O13P2 HMDB0013569 53481887 "PA(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z))" 7.88 677.453 M-H 3 678.462444 C39H67O7P LMGP10030022 82262 "PG(18:3(6Z,9Z,12Z)/22:4(7Z,10Z,13Z,16Z))" 11.98 819.5148 M-H 4 820.5254352 C46H77O10P HMDB0010671 LMGP04010395 61942 52926660 "PG(21:0/22:2(13Z,16Z))" 10.02 907.6142 M+Cl 7 872.650639 C49H93O10P LMGP04010700 79525 "PA(17:2(9Z,12Z)/18:4(6Z,9Z,12Z,15Z))" 8.01 713.4004 M+Cl 7 678.426059 C38H63O8P LMGP10010291 81457 Isovalerylglutamic acid 0.57 266.0782 M+Cl 8 231.1106727 C10H17NO5 HMDB0000726 5694 133383 Isochapelieric acid methyl ester 8.49 471.1566 M+Cl 3 436.188591 C26H28O6 LMPK12100080 48440 "dTDP-4-(methylamino)-2,3,4,6-tetradeoxy-D-glucose;dTDP-4-(methylamino)-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranose" 0.4 528.1112 M-H 8 529.1226 C17H29N3O12P2 C21395 Inosine 0.43 267.072 M-H 6 268.0807695 C10H12N4O5 C00294 HMDB0000195 84 6021 "PA(P-16:0/18:3(6Z,9Z,12Z))" 7.98 653.4506 M-H 7 654.462444 C37H67O7P LMGP10030013 82253 "PI(O-18:0/18:4(6Z,9Z,12Z,15Z))" 9.8 843.54 M-H 1 844.546569 C45H81O12P LMGP06020032 81016 O-Hexanoyl-adnosine monophosphate 0.39 480.1075 M+Cl 4 445.1362 C16H24N5O8P C13825 656756 Phe Tyr Asp 8.48 442.1647 M-H 6 443.16925 C22H25N3O7 15890 TyrMe-Asn-OH 0.39 430.1268 M-H 3 431.13287 C20H21N3O8 65320 Pro Trp Glu 8.57 429.1782 M-H 1 430.18524 C21H26N4O6 16156 PI(18:1(9Z)/0:0) 12.04 597.3033 M-H 2 598.311818 C27H51O12P LMGP06050005 46747 D-Glycero-D-galacto-heptitol 0.34 211.0812 M-H 5 212.0896029 C7H16O7 HMDB0033750 44475 101748 PS(15:0/24:1(15Z)) 9.99 830.5877 M-H 5 831.598935 C45H86NO10P HMDB0112341 131819722 Cyclolinopeptide A 8.57 1038.6455 M-H 6 1039.647025 C57H85N9O9 HMDB0038675 93330 131752420 "PGP(18:3(6Z,9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))" 9.66 897.4634 M-H 6 898.4761155 C46H76O13P2 HMDB0013575 53481893 gamma-L-Glutamyl-S-(hercyn-2-yl)-L-cysteine S-oxide 9.09 461.1575 M-H 2 462.1659 C17H28N5O8S C20995 Phe Gln Glu 8.47 421.1716 M-H 3 422.18015 C19H26N4O7 15922 "PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z))" 9.76 830.4899 M-H 9 831.5050341 C46H74NO10P HMDB0012446 LMGP03010829 78493 52925939 PG(21:0/19:0) 10.01 869.6059 M+Cl 2 834.634989 C46H91O10P LMGP04010690 79515 "PE(22:1(13Z)/18:3(9Z,12Z,15Z))" 9.97 794.5637 M-H 9 795.5778051 C45H82NO8P HMDB0009524 60913 53479862 Dinor-PGD2 6.81 323.1843 M-H 6 324.193676 C18H28O5 LMFA03010214 74979 Parapyruvate;4-Hydroxy-4-methyl-2-oxoglutarate 0.4 175.0237 M-H 6 176.03209 C6H8O6 C06033 63269 440249 PA(a-21:0/i-19:0) 9.97 795.5651 M+Cl 3 760.5982067 C43H85O8P HMDB0115740 131822396 Schizonepetoside C 7.01 365.1387 M+Cl 4 330.16785 C16H26O7 C17636 71833 46173961 "PI(18:4(6Z,9Z,12Z,15Z)/0:0)" 4.33 627.2366 M+Cl 4 592.264868 C27H45O12P LMGP06050017 81182 Dicrocin 4.33 651.2594 M-H 10 652.2731061 C32H44O14 HMDB0002353 22833595 PC(O-8:0/O-1:0)[U] 11.39 382.2339 M-H 7 383.2436745 C17H38NO6P 40254 "DG(18:3(6Z,9Z,12Z)/16:0/0:0)[iso2]" 9.75 625.4588 M+Cl 3 590.4910252 C37H66O5 HMDB0007272 LMGL02010474 58824 53478115 Phe Ala Arg 8.48 391.2063 M-H 9 392.2172 C18H28N6O4 17594 "PA(24:1(15Z)/22:5(4Z,7Z,10Z,13Z,16Z))" 9.99 831.5911 M-H 0 832.5982067 C49H85O8P HMDB0115477 131822214 Arg Lys Lys 6.31 429.2977 M-H 8 430.3016 C18H38N8O4 18595 Tyr Gln Phe 8.01 491.1722 M+Cl 4 456.20089 C23H28N4O6 17604 methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate 7.67 309.172 M-H 4 310.178025 C17H26O5 LMFA01050151 74529 "DG(18:3(6Z,9Z,12Z)/14:0/0:0)" 9.49 597.4266 M+Cl 4 562.4597251 C35H62O5 HMDB0007269 58821 53478112 Arg Trp Ala 9.67 430.222 M-H 3 431.2281 C20H29N7O4 16474 PA(18:1(9Z)/15:0) 8.53 695.4371 M+Cl 8 660.4730062 C36H69O8P HMDB0114923 LMGP10010323 81489 52928916 Coproporphyrin 6.38 695.2853 M+Cl 0 660.31591 C36H44N4O8 80 Gly Trp Lys 10.53 424.1757 M+Cl 0 389.2063 C19H27N5O4 17987 Fe-coproporphyrin III;Coproheme III 4.33 743.1565 M+Cl 2 708.1883 C36H36FeN4O8 C21284 Tyr Tyr Cys 0.38 482.1155 M+Cl 1 447.14641 C21H25N3O6S 20891 PA(18:1(9Z)/14:1(9Z)) 9.49 643.4359 M-H 2 644.4417061 C35H65O8P HMDB0114922 LMGP10010322 81488 52928915 Phe-Nap-OH 7.92 469.1387 M-H 4 470.14779 C27H22N2O6 65335 IV2Fuc-nLc4Cer 6.71 1175.5723 M-H 8 1176.588746 C52H92N2O27 HMDB0062482 N-a-Acetyl-L-arginine 4.42 251.0929 M+Cl 6 216.1222404 C8H16N4O3 HMDB0004620 58241 1615663 "PS(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 7.49 834.527 M-H 2 835.5363342 C46H78NO10P HMDB0010167 LMGP03010040 40825 91746196 PE(16:1(9Z)/22:1(13Z)) 10 770.5654 M-H 7 771.5778051 C43H82NO8P HMDB0008974 60403 53479600 Teasterone 8.56 483.3287 M+Cl 9 448.35526 C28H48O4 C15791 64149 23724583 PIP2(16:0/18:0) 11.9 997.4819 M-H 1 998.4897901 C43H85O19P3 HMDB0010035 61413 53480226 "DG(15:0/18:3(6Z,9Z,12Z)/0:0)" 9.72 611.4482 M+Cl 6 576.4753752 C36H64O5 HMDB0007075 58710 53478005 "PIP(20:3(8Z,11Z,14Z)/16:0)" 9.62 975.4866 M+Cl 10 940.5078096 C45H82O16P2 HMDB0010010 61391 53480204 Monomethyl glutaric acid 0.55 145.0502 M-H 3 146.0579088 C6H10O4 HMDB0000858 5821 73917 METABOLITES_END #END