#METABOLOMICS WORKBENCH lmishra_20240731_042133 DATATRACK_ID:5062 STUDY_ID:ST003378 ANALYSIS_ID:AN005530 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 POSITIVE 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 S64 S65 S71 S77 S83 S84 S66 S67 S68 S69 S70 S72 S73 S74 S75 S76 S78 S79 S80 S81 S82 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 "PS(22:4(7Z,10Z,13Z,16Z)/0:0)" 0.016374213 0.016416306 0.014361698 0.016309154 0.016143796 0.015322917 0.000895934 0.002152926 0.000999979 0.001934458 0.002917 0.001771463 0.002793764 0.002672319 0.002411442 0.003825168 0.002316609 0.002127907 0.003372355 0.001951814 0.000972356 Phe-Phe-OH 0.007952113 0.008847879 0.008294805 0.009597551 0.00714066 0.008238694 0.000515905 0.000824778 0.000600129 0.000915076 0.001207312 0.000737746 0.001289176 0.000997282 0.001159564 0.001347292 0.00084992 0.002414289 0.001225357 0.000766022 0.000464107 fumarylacetic acid 0.065271773 0.062514461 0.060082636 0.063593142 0.063955453 0.063488213 0.004837089 0.006967304 0.006043576 0.005504836 0.008410471 0.00581026 0.012795546 0.006835953 0.007562723 0.010634644 0.009797883 0.019661449 0.009900716 0.008254971 0.005102318 Val Val Gln 0.101542978 0.102178579 0.103738208 0.106899921 0.109831992 0.10830321 0.005149527 0.009945603 0.00643853 0.013476643 0.018160073 0.005976942 0.01650091 0.011081586 0.016494647 0.018656954 0.013788478 0.02385492 0.022371684 0.010308137 0.00922664 Asn Asn Ala 0.016885741 0.016354071 0.016186335 0.016024107 0.014211932 0.015449231 0.000947105 0.001632208 0.001034906 0.002313033 0.002783212 0.001061526 0.003685418 0.001707859 0.002700131 0.00246596 0.001644115 0.001629932 0.003672682 0.001361273 0.00149867 PI-Cer(t20:0/22:0(2OH)) 0.016697811 0.016127693 0.014282501 0.01371108 0.012733573 0.014164022 0.000730595 0.001402508 0.00100706 0.001545028 0.002154263 0.001396721 0.002324195 0.001760925 0.001948711 0.00232618 0.001620811 0.003720243 0.002227695 0.001115557 0.000958426 Cortisol 0.026243688 0.025484663 0.02752812 0.027468218 0.027054649 0.027588767 0.001440305 0.003114777 0.000656496 0.003542423 0.005408305 0.001790085 0.005273648 0.001992202 0.005545172 0.006110035 0.0049979 0.009269523 0.007610819 0.002234076 0.000721342 Gln Ala Arg 0.060670242 0.097748111 0.088096134 0.064488918 0.09367642 0.099650391 0.006653472 0.009042103 0.007942658 0.011259366 0.013951354 0.009411705 0.015952776 0.012012514 0.01257174 0.015332553 0.01138114 0.01060223 0.016608343 0.008208712 0.006183819 Norlithocholic acid 0.338970881 0.349703815 0.362558761 0.361009575 0.367593943 0.362938201 0.017596099 0.032945225 0.019345354 0.04665318 0.057348975 0.020326611 0.086721756 0.039952602 0.059955562 0.058245199 0.044053612 0.078638586 0.090865214 0.028940632 0.035319859 Asn His Tyr 0.011550922 0.011181021 0.0145787 0.016350471 0.01747488 0.017512423 0.001376337 0.001730109 0.001348268 0.002322566 0.002314312 0.001674776 0.002470115 0.001822304 0.002594407 0.002265992 0.002019122 0.00173242 0.00292548 0.002400264 0.001364715 "PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 0.203419772 0.206704478 0.219306452 0.220045646 0.231889689 0.232921824 0.010525376 0.019858553 0.011800177 0.029929411 0.036266635 0.012212672 0.051810717 0.024687757 0.035300021 0.035132575 0.026396731 0.041432414 0.054210899 0.017933527 0.021674966 "PI(22:0/20:2(11Z,14Z))" 0.029248152 0.027306539 0.023389761 0.023793999 0.021101954 0.021227116 0.001265096 0.00212575 0.001565587 0.002789588 0.003367792 0.002252269 0.003521127 0.002597102 0.003373602 0.003497661 0.00258022 0.006102501 0.00326776 0.001800774 0.001566183 TyrMe-Leu-OH 0.120294552 0.128299762 0.13239901 0.145788372 0.158728549 0.156408358 0.013182766 0.015673975 0.011559165 0.02317375 0.023342017 0.015911599 0.021606777 0.017494955 0.024153322 0.020676156 0.019432627 0.019805052 0.027237853 0.024298986 0.012341877 Phe His Glu 0.030153658 0.032503626 0.034724439 0.037827923 0.039253873 0.040430297 0.003221203 0.003739522 0.002807464 0.006105137 0.006053587 0.004018068 0.005483533 0.00461857 0.005848535 0.005155372 0.004995032 0.005043144 0.007035327 0.006179847 0.003072345 "PA(12:0/18:3(6Z,9Z,12Z))" 0.020582218 0.02026403 0.017938649 0.021830445 0.017657067 0.017984472 0.001679977 0.00255849 0.00189817 0.002392469 0.003329132 0.002370371 0.00294706 0.002287072 0.002880502 0.002583716 0.002183968 0.003092496 0.002808593 0.001994699 0.001424067 "CL(8:0/8:0/8:0/18:2(9Z,11Z))" 0.015100614 0.024677153 0.016948758 0.018573896 0.024678883 0.017214512 0.001998901 0.002614305 0.001343407 0.003040992 0.002155161 0.002156644 0.002505331 0.00313622 0.00277822 0.003425424 0.002132587 0.002733555 0.00320382 0.002983439 0.001275136 corticosterone 0.009798559 0.008427844 0.008925662 0.009900028 0.008313029 0.008767162 0.000640292 0.001342368 0.00062626 0.001203519 0.002265067 0.001030547 0.001318169 0.001317843 0.001734629 0.002764871 0.001663086 0.00218728 0.002009024 0.000845637 0.001243136 Isotridecenoic acid 0.043413595 0.04340419 0.045236087 0.042112821 0.047320121 0.043192742 0.000246593 0.000634438 0.000494058 0.000311818 0.001029647 0.000536785 0.001263811 0.000852944 0.000573894 0.001033892 0.001240219 0.014576148 0.001109577 0.000317668 0.000296172 Ganglioside GM3 (d18:1/12:0) 0.035753207 0.034829692 0.036573638 0.035652724 0.03718144 0.039613348 0.001384355 0.003482203 0.002448579 0.004481759 0.007245084 0.00379254 0.006352937 0.005122454 0.005840659 0.006485772 0.00489951 0.007740838 0.007436913 0.003958038 0.002614224 MIPC(d18:0/16:0(2OH)) 0.024407337 0.024383694 0.024961793 0.024629692 0.028801409 0.029547094 0.001991815 0.002497768 0.001653248 0.003875588 0.003547347 0.002849386 0.004025208 0.003133339 0.003815776 0.004268214 0.002725775 0.003246797 0.003879032 0.003557054 0.001936259 "PI(22:4(7Z,10Z,13Z,16Z)/0:0)" 0.026863716 0.027300521 0.02592424 0.028328645 0.030635438 0.02834522 0.001295327 0.002831132 0.001708698 0.005255308 0.005552517 0.001690724 0.008060125 0.003769573 0.007823246 0.007044453 0.003488121 0.003153492 0.009101127 0.001977946 0.003390703 Isochapelieric acid methyl ester 0.576578647 0.578982327 0.58873318 0.619709424 0.65027392 0.643249693 0.06223436 0.070488097 0.052603403 0.099831095 0.099581861 0.071498351 0.090699133 0.074155774 0.096631656 0.093334361 0.082270626 0.107985368 0.104804924 0.099662174 0.04721879 Tyr Gln Gln 0.149721369 0.151867346 0.154889851 0.160382182 0.169753786 0.167046033 0.016643644 0.018481911 0.013871838 0.025781938 0.026008481 0.018804045 0.024097043 0.01974157 0.025033738 0.024466763 0.021722307 0.028417718 0.02743419 0.025982597 0.012292909 CL(8:0/8:0/8:0/a-13:0) 0.009478087 0.009550846 0.009434568 0.008327048 0.009011347 0.00731101 0.000735343 0.00124959 0.000763585 0.001413219 0.001124451 0.00120252 0.001568159 0.00117347 0.001538201 0.001633362 0.00099781 0.001019114 0.001494357 0.00118751 0.000746688 "PC(O-18:2(9Z,12Z)/0:0)[U]" 1.225718015 1.223313467 1.259857182 1.270321186 1.239816418 1.249462191 0.079870688 0.122701622 0.08895204 0.176555039 0.163301403 0.138218898 0.232470623 0.155383743 0.20707518 0.25394746 0.13831369 0.213211199 0.235875289 0.168462456 0.101371225 PIM1(17:0/18:0) 0.045595407 0.042871119 0.040106651 0.039141557 0.033637263 0.041660791 0.001718811 0.003338686 0.0026453 0.004319138 0.005626303 0.003849128 0.005998314 0.004550512 0.005614194 0.005677529 0.004317022 0.008802698 0.00611195 0.003080847 0.002481599 Trihexosylceramide (d18:1/18:0) 0.045085174 0.047862336 0.044778522 0.042342244 0.043978273 0.045457921 0.001836102 0.005206108 0.002559283 0.008078916 0.007434302 0.004651566 0.007493048 0.005218112 0.011584316 0.011155744 0.004488421 0.008613114 0.01090747 0.005321271 0.003961235 Isorhamnetin 0.026574786 0.025891519 0.025318878 0.029157623 0.027324489 0.02524056 0.001758479 0.002582584 0.001791657 0.003228405 0.003973606 0.00314201 0.006147516 0.003254316 0.004404173 0.004178938 0.00380123 0.006148962 0.004577771 0.003211639 0.001601073 N-arachidonoyl isoleucine 0.007662777 0.008155519 0.007507146 0.007228716 0.006231446 0.007381921 0.000288049 0.001181885 0.000262489 0.000915871 0.001362193 0.000978588 0.001154954 0.001234868 0.001499181 0.001259531 0.00131884 0.000859565 0.001174593 0.0012609 0.000792397 "CL(8:0/8:0/11:0/18:2(9Z,11Z))" 0.012361366 0.011594394 0.010346963 0.011286225 0.010714497 0.010608323 0.000589629 0.001081692 0.000889805 0.002241433 0.001575654 0.001039865 0.001872429 0.001079686 0.001805735 0.002142782 0.000969138 0.001374674 0.001811653 0.001217621 0.000799702 enantio-PAF C-16 59.10873105 59.57301304 60.74962423 59.68564072 59.65118878 60.25270171 3.81833898 5.854826746 4.250135458 8.818288507 8.008255799 6.772442176 10.02991347 7.242430866 9.61228871 11.8455739 6.583857362 9.423612356 11.00350525 8.360841826 4.785192409 Arg Gly His 0.018338266 0.015395224 0.016713609 0.017057063 0.016119712 0.018453713 0.001752711 0.002562365 0.002018005 0.002171788 0.003278013 0.002456456 0.003109933 0.002484032 0.003285624 0.003140467 0.00266945 0.00345106 0.002566002 0.001947611 0.001204173 "LysoPE(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z))" 0.06751947 0.085631787 0.063564202 0.06810288 0.074734458 0.060787654 0.003038978 0.006427521 0.004546537 0.008427463 0.011658773 0.006860317 0.013911374 0.009520457 0.009646592 0.012159148 0.01104558 0.011600673 0.013126253 0.006565506 0.006236473 Arg Ser Ser 0.079689888 0.079435313 0.081734584 0.081315156 0.087158844 0.086124477 0.006420194 0.008009029 0.006902794 0.011031482 0.011973833 0.009198993 0.012852501 0.009819962 0.011080761 0.012454278 0.010249987 0.012515546 0.012949015 0.009280876 0.006951857 "PE(20:3(5Z,8Z,11Z)/14:0)" 0.019057675 0.020924515 0.020181627 0.017626726 0.019924708 0.019395655 0.003126517 0.001056937 0.00337429 0.001555703 0.002659004 0.002921516 0.002032714 0.001530233 0.001569266 0.001787076 0.004014012 0.00165185 0.001258021 0.001490717 0.00221619 PE(16:0/18:1(9Z))-15-isoLG lactam 0.245935586 0.241004548 0.272286741 0.25871606 0.268324128 0.294416729 0.01140859 0.024052066 0.013398072 0.040562307 0.041147849 0.023669326 0.044219298 0.030938491 0.068110002 0.096019513 0.025729937 0.029755831 0.072508752 0.037723712 0.023396819 NeuAcalpha2-3Galbeta-Cer(d18:1/20:0) 5.204158552 5.056146891 5.765268503 5.352036976 5.684244279 6.273609712 0.211691698 0.50290608 0.270443367 1.004274615 0.866974746 0.48476143 0.972072575 0.627620237 1.360697927 1.942556473 0.521052948 0.615103836 1.543545257 0.77183511 0.489828563 Neuromedin B (4-10) 0.006914017 0.006058996 0.00635318 0.007081509 0.006984077 0.00687676 0.000375233 0.000618175 0.000508937 0.000643179 0.000870233 0.00066427 0.001018016 0.00063343 0.000837991 0.000883777 0.000806741 0.001281415 0.000987605 0.000514174 0.000426509 Retinol 0.051494785 0.051784942 0.050646625 0.053763573 0.053966938 0.051760883 0.00339929 0.004841075 0.003517792 0.006449474 0.007754791 0.006111639 0.011597371 0.006274219 0.008034029 0.008007527 0.007387143 0.011582169 0.008927476 0.00627721 0.003625195 Stearoylcarnitine 0.021211143 0.022138877 0.019701524 0.02255629 0.022719551 0.021932817 0.001517266 0.002544295 0.001098868 0.003121574 0.003479136 0.002457124 0.005319308 0.002363572 0.003297282 0.002756597 0.003832015 0.003431259 0.005417065 0.00240819 0.00197892 MIPC(d18:0/20:0(2OH)) 0.100164993 0.09830857 0.098057881 0.099916365 0.100932464 0.095790332 0.006620788 0.008405779 0.007877753 0.013700625 0.014326381 0.009088883 0.016962728 0.012460877 0.017400381 0.016757708 0.013234166 0.017320033 0.017975576 0.012918492 0.008917097 "PC(20:3(8Z,11Z,14Z)/0:0)" 6.81233992 6.267906125 6.918290785 7.061953705 7.090925055 6.774055573 0.283777988 0.644523934 0.438542209 0.91407374 1.279702304 0.464864769 1.264759928 0.799577833 1.199263923 1.378136432 1.057413409 1.306879698 1.58641416 0.621999554 0.793070804 O-Arachidonoyl Glycidol 1.330131489 1.346163469 1.387233453 1.448740148 1.434990509 1.356749719 0.09433346 0.126569028 0.090464621 0.174013842 0.206311225 0.158781478 0.306520356 0.156480514 0.212311231 0.211807592 0.179102424 0.311790643 0.233829033 0.163263953 0.089141572 Phe Ser Trp 0.026324661 0.026859865 0.0261062 0.024830945 0.027378585 0.025847506 0.002590225 0.003097516 0.002416372 0.004194248 0.004297548 0.003182126 0.003891937 0.003143605 0.004148515 0.004019897 0.003674662 0.004728064 0.00436607 0.00434198 0.001767548 Estrane;19-Norandrostane 0.525101921 0.554508627 0.554938888 0.541753072 0.562557536 0.626016113 0.02683452 0.048366206 0.036642864 0.05324588 0.084455321 0.061153326 0.08532085 0.065257957 0.080310348 0.089896133 0.064593574 0.202218743 0.093515981 0.037095456 0.037950932 Leu Leu Thr 0.013678029 0.012431541 0.010841343 0.010522813 0.011321867 0.012264615 0.000577151 0.000745335 0.000637791 0.000975416 0.001893223 0.000891171 0.001547565 0.001202913 0.001372399 0.001259991 0.001258083 0.006471617 0.001842504 0.000683841 0.000736524 Ptaerochromenol 0.010835449 0.010222381 0.008892897 0.010490063 0.009512012 0.009637707 0.000600684 0.001628328 0.000743559 0.001397641 0.001138298 0.000929945 0.002789084 0.000884161 0.000954409 0.002663635 0.001458128 0.003118296 0.001954559 0.000984405 0.000480608 DG(P-14:0/18:1(9Z)) 0.018713245 0.01841248 0.017599292 0.015700649 0.015909139 0.015455627 0.002806891 0.000955636 0.002698347 0.001288085 0.002034521 0.002477705 0.001517304 0.001450622 0.001417445 0.001726789 0.003270296 0.002832534 0.001366312 0.001609006 0.001659352 "PA(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z))" 0.064046517 0.064776523 0.054761541 0.057927821 0.052648084 0.057156381 0.002805027 0.00528774 0.004238697 0.006569989 0.007946839 0.006322357 0.009155866 0.006601388 0.007903564 0.009036564 0.006637329 0.012621051 0.008631313 0.004557097 0.003904884 xi-Pinol 0.017440802 0.018519825 0.018145953 0.017271789 0.020244684 0.019874581 0.000843475 0.001726248 0.001262597 0.002009575 0.002793362 0.002140052 0.002995582 0.002312301 0.002650846 0.003068342 0.002567996 0.005556684 0.00329045 0.001517011 0.001324098 "PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z))" 0.051938697 0.054584124 0.052590991 0.055606423 0.052689378 0.049526858 0.008096297 0.00328005 0.015969875 0.005475126 0.005519909 0.006437351 0.003274736 0.003131483 0.003609768 0.006426044 0.008742159 0.002995795 0.002934324 0.0051849 0.004795576 "PG(22:4(7Z,10Z,13Z,16Z)/0:0)" 0.079566512 0.082087736 0.068224452 0.075603178 0.090732654 0.079517639 0.005823801 0.008217623 0.007537496 0.010406392 0.011239481 0.00985313 0.014263576 0.011149655 0.013265018 0.012002934 0.01049724 0.013786967 0.01419439 0.008645657 0.00685235 "ent-2alpha,3alpha-Dihydroxyisokaurene" 0.113060978 0.112784343 0.110353727 0.114408412 0.116300805 0.114604711 0.00477382 0.009606585 0.008166124 0.012853515 0.015717634 0.011024317 0.017906572 0.013766769 0.015467897 0.017612232 0.013154915 0.030770308 0.018250044 0.00976841 0.008628421 Palmitoleic Acid ethyl ester 0.126214891 0.132361119 0.135817175 0.12136191 0.136476224 0.136573457 0.005190059 0.01203726 0.010409178 0.015144711 0.019214456 0.013765285 0.022493704 0.016963077 0.017718961 0.020663686 0.014417223 0.035502308 0.023344897 0.011377317 0.008903502 "PI(20:4(5Z,8Z,11Z,14Z)/0:0)" 0.287750166 0.289229412 0.267975433 0.268163059 0.260261205 0.264485854 0.018750452 0.024976739 0.021095681 0.036831899 0.04050374 0.030270593 0.053276042 0.029462828 0.03674613 0.03786838 0.032358214 0.053032857 0.03993405 0.030419876 0.017203059 Omega-Carboxy-trinor-leukotriene B4 0.775646351 0.766260045 0.717602177 0.690467371 0.690454982 0.689510985 0.046745215 0.06712749 0.059155693 0.084296714 0.098708173 0.078998244 0.107563211 0.079096035 0.090580211 0.101231302 0.083509184 0.13612539 0.099500907 0.065455084 0.052981457 Pro Gln Pro 0.023111122 0.024248491 0.024341859 0.024774105 0.026861637 0.024181245 0.001142929 0.002340173 0.004297794 0.002070079 0.004071589 0.0019221 0.003879742 0.002796363 0.004076498 0.005244027 0.004289039 0.004253298 0.003774437 0.002153646 0.003522335 Leu Ala His 0.017773808 0.016805135 0.014746888 0.014890899 0.012985509 0.014516806 0.001725245 0.001664669 0.001450904 0.002095521 0.00216836 0.001712118 0.002700731 0.001821755 0.002052934 0.002162371 0.001845017 0.001764606 0.002181556 0.001944067 0.001341527 PE(P-16:0/14:1(9Z)) 0.012966746 0.019569557 0.01618189 0.010980051 0.01322032 0.016812549 0.0012302 0.00139585 0.000986469 0.000697577 0.00267053 0.00143862 0.001107336 0.001490736 0.001700693 0.002513473 0.001771211 0.000608234 0.001108101 0.000898066 0.000835178 Ser Leu Lys 0.02556585 0.024192902 0.022314161 0.020988982 0.020586418 0.021266812 0.001098385 0.001422236 0.001096929 0.001847571 0.003876296 0.001790434 0.002423129 0.002228257 0.002666838 0.002411125 0.002523915 0.012622959 0.003713335 0.001200719 0.001433281 NeuAcalpha2-3Galbeta-Cer(d18:1/16:0) 1.841599167 1.820689851 1.860245226 1.865954558 2.019760794 1.850928436 0.134570601 0.145421376 0.135202996 0.286883571 0.230687995 0.177034262 0.332561035 0.212365577 0.272989097 0.270463426 0.22813583 0.338976141 0.316964932 0.284875592 0.140586947 His-Nap-OH 0.048260907 0.048092904 0.041623014 0.041683957 0.039238681 0.037496059 0.00199469 0.003916917 0.003331065 0.005169776 0.006050593 0.004688721 0.006594138 0.005129783 0.005373916 0.00582601 0.004721307 0.008065167 0.005888925 0.003797348 0.00298825 "PI(22:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 0.078305337 0.078792941 0.084192385 0.085099109 0.091379771 0.084267976 0.006501168 0.005978184 0.006990374 0.011897074 0.010758258 0.008263003 0.012198711 0.009141788 0.012527269 0.013663638 0.010876844 0.012097521 0.013869936 0.011764975 0.007500442 PC(O-14:0/2:0)[U] 90.79813322 89.47450238 88.63151138 90.68301881 91.11688275 87.33182861 6.642166142 7.247331915 7.339033989 13.23785372 11.70956655 9.037091321 16.45044041 10.60217611 14.70204872 14.82879318 11.03254461 16.23836507 16.43166134 12.12744194 7.616370915 "MGDG-O(16:3(7Z,10Z,13Z))" 0.022794694 0.022303158 0.022015049 0.021310215 0.020410987 0.020336242 0.001768128 0.001764762 0.002022335 0.003136209 0.002666281 0.002168968 0.002951835 0.002487597 0.00272636 0.00301038 0.002485735 0.003305484 0.002735745 0.002702556 0.001768762 Phe His Arg 0.58820546 0.592689254 0.612459162 0.626565783 0.632286175 0.613025842 0.050088752 0.0521678 0.054277764 0.090369331 0.072714322 0.070718183 0.103162498 0.072221445 0.090170635 0.088721888 0.076710044 0.106325719 0.100783621 0.088224858 0.050630737 Tumonoic Acid I 4.354005222 4.352479297 4.207317471 4.200539288 4.165454158 4.053785511 0.319343576 0.342137217 0.352214624 0.618849333 0.559661902 0.436806281 0.784472454 0.509365567 0.698183874 0.703222586 0.532795925 0.773290738 0.782289599 0.563466393 0.35309091 Lys Lys Tyr 0.135705239 0.138181218 0.140943558 0.139650005 0.141652963 0.140839179 0.011380561 0.012001423 0.011930105 0.020618139 0.016549922 0.016252843 0.02371219 0.016489638 0.020650301 0.020795245 0.017527641 0.0240568 0.022659025 0.019819869 0.011780176 "PC(O-16:2(9E,10E)/0:0)[U]" 2.359049248 2.393102743 2.334592702 2.501323748 2.475052489 2.281132605 0.17190002 0.186734104 0.194344027 0.345010638 0.308828615 0.234712747 0.45642722 0.281996931 0.427001535 0.422174445 0.337901202 0.462039287 0.491338653 0.329312152 0.21172748 Polyporusterone A 0.612688619 0.620148509 0.60025921 0.64324162 0.629824579 0.59041825 0.044586207 0.048200601 0.0504829 0.088671861 0.081754155 0.060829796 0.117079396 0.073017594 0.109351486 0.107908958 0.088656196 0.118854854 0.125977389 0.084385332 0.054062313 Docosanamide 0.008906086 0.009662624 0.007728933 0.009502213 0.010273507 0.00932066 0.000906481 0.000823046 0.000785281 0.00126253 0.001062364 0.000977943 0.001402732 0.000869806 0.001033469 0.001115178 0.000897293 0.001290984 0.001200605 0.001168442 0.000777629 PA(22:1(11Z)/0:0) 1.753998652 1.827177495 1.787882426 1.864205839 1.767645771 1.699091626 0.150496199 0.163626823 0.159858782 0.266783224 0.188741786 0.206497379 0.273181347 0.212378885 0.244828469 0.231678896 0.196150937 0.301209085 0.254870327 0.264529776 0.136487785 Arg Trp Val 0.010837948 0.011231403 0.016535523 0.015440624 0.017492993 0.019925018 0.001183835 0.001472565 0.001107677 0.002254843 0.002564281 0.001792811 0.002303275 0.001611097 0.002280017 0.00220818 0.002023573 0.002929624 0.00265101 0.002641966 0.001295018 "PC(18:3(6Z,9Z,12Z)/0:0)[U]" 7.029337696 7.238598882 6.989978826 7.110376795 7.240706748 6.666161888 0.597005413 0.630755037 0.637616619 1.01605883 0.8093309 0.848757132 1.090113668 0.826117943 0.954539614 0.944434514 0.846476797 1.137618344 1.03200953 1.028951561 0.567183457 Succinic acid semialdehyde 0.020771072 0.02513263 0.02305887 0.025642524 0.023830815 0.023452942 0.002076015 0.002254326 0.00126426 0.003422 0.00299463 0.002021421 0.00499495 0.002433728 0.00546474 0.00395953 0.003219479 0.005217989 0.004486124 0.003283674 0.001912549 PIM1(18:1(9Z)/18:1(9Z)) 0.048141977 0.039298259 0.037578559 0.042011676 0.036651636 0.036042558 0.002916133 0.003681647 0.003196238 0.006468029 0.006176776 0.00411226 0.005580752 0.004264062 0.006208345 0.004951367 0.005147621 0.006951337 0.008218655 0.005284019 0.00358181 SM(d16:1/18:1) 0.030296201 0.03496822 0.036026414 0.035823654 0.038902663 0.035750577 0.003454 0.002947245 0.002463869 0.005989983 0.003907815 0.004447091 0.00656048 0.003697559 0.004379809 0.00526633 0.003728651 0.007034099 0.005845535 0.006027293 0.003055217 Leukotriene D4 methyl ester 0.084008739 0.078378729 0.082890207 0.093543621 0.088630322 0.078217273 0.006694844 0.007885259 0.006192444 0.013346326 0.012994902 0.009560375 0.013054697 0.009186239 0.013148588 0.016063941 0.01228636 0.011685766 0.014155785 0.010824073 0.007365508 Ethyl 2-furanacrylate 0.009629078 0.009860368 0.008262646 0.010449873 0.010589482 0.010034254 0.001001032 0.00090968 0.000936478 0.001295311 0.001340071 0.001165019 0.001437717 0.001079311 0.001190852 0.001502456 0.001207062 0.001460087 0.001364283 0.00132905 0.000853276 CL(8:0/10:0/10:0/a-13:0) 0.04827165 0.041824113 0.048248172 0.048025348 0.03909252 0.046624172 0.002430292 0.002866114 0.003834288 0.005741081 0.007515892 0.003071893 0.007218429 0.005872933 0.008750801 0.009077654 0.007543175 0.008612055 0.008994424 0.005366362 0.003677277 Gln Asp Phe 0.014853676 0.014661545 0.017128641 0.017560079 0.017407906 0.018076125 0.001730757 0.001688532 0.00143212 0.002237552 0.00262621 0.001907516 0.002838869 0.001991876 0.002107275 0.00191147 0.003416469 0.003073583 0.002519374 0.00237701 0.001445663 Tyr Lys Gly 0.130909011 0.127728168 0.117879673 0.137579794 0.135538856 0.125546585 0.010561675 0.013392375 0.010063845 0.021008916 0.016082471 0.016852528 0.019979013 0.015297234 0.015372634 0.019388085 0.015934657 0.020052886 0.021680436 0.020050945 0.010826635 Marmesin rhamnoside 0.006032751 0.005161198 0.004674174 0.006425109 0.005096329 0.005304445 0.000520625 0.000396285 0.000557521 0.000677546 0.000759098 0.000573608 0.000916532 0.000635885 0.000775039 0.000859956 0.000746843 0.00084795 0.000721373 0.000748554 0.00045482 L-Carnitine 0.484053832 0.525039435 0.498980492 0.486156269 0.530229737 0.518780253 0.043156549 0.048687295 0.036161652 0.069240169 0.062622489 0.05742267 0.103632735 0.056934719 0.098453247 0.085710659 0.069531362 0.10136563 0.087805398 0.069507875 0.037407646 "PA(20:4(5Z,8Z,11Z,14Z)e/2:0)" 0.546083543 0.55520676 0.572155489 0.583066844 0.601070967 0.598875255 0.038505801 0.054313611 0.045580023 0.08133236 0.075101708 0.067673654 0.091795931 0.06664035 0.080506598 0.092765036 0.066320842 0.091548468 0.090882897 0.076179793 0.047712076 "PIP(18:3(6Z,9Z,12Z)/18:1(11Z))" 0.043628999 0.056058957 0.044885563 0.043461939 0.037988276 0.037242602 0.003447478 0.003724961 0.002475842 0.007636389 0.003250059 0.00427787 0.010333513 0.004907206 0.005953878 0.004988509 0.003280251 0.009697221 0.006216475 0.006887028 0.004390666 Trp Gln Lys 0.022983891 0.023476532 0.023503789 0.021601322 0.023872037 0.023475626 0.001724381 0.002099998 0.002051029 0.003287662 0.002643171 0.002882438 0.003693326 0.002614818 0.003025622 0.003158038 0.002743354 0.003581686 0.003692591 0.00327772 0.00185907 "PI(19:0/20:5(5Z,8Z,11Z,14Z,17Z))" 0.216637102 0.237305905 0.253627501 0.241340897 0.241225125 0.24995887 0.020542603 0.021232059 0.01269467 0.039335647 0.016568003 0.02706008 0.047960966 0.026507537 0.031844815 0.022632521 0.019541756 0.043827426 0.035893826 0.038475265 0.021209588 Tyr Val Ile 0.010867233 0.011648699 0.013397062 0.011859289 0.013366926 0.01252052 0.001419823 0.001438272 0.001025129 0.002123812 0.002069771 0.001366289 0.00174507 0.001371169 0.00196339 0.001875972 0.001530709 0.002000496 0.001907562 0.0019799 0.000865442 Glu Met Cys 0.023737296 0.023645439 0.023645162 0.026385559 0.024750171 0.022249006 0.001671867 0.001825836 0.001920691 0.004091086 0.003342765 0.002601169 0.004748959 0.003090465 0.00418629 0.004214329 0.003419065 0.003165518 0.004828328 0.00320711 0.002295629 TG(18:0/20:3n6/18:0) 0.004212604 0.004262167 0.003503076 0.003158892 0.003683044 0.003328782 0.00024013 0.000387014 0.000340492 0.00061213 0.00042847 0.000411945 0.000850101 0.000403719 0.000515263 0.00038706 0.000572309 0.000784302 0.000770435 0.000497428 0.000385596 NeuAcalpha2-3Galbeta-Cer(d18:1/24:1(15Z)) 0.007117991 0.006926254 0.006642931 0.006636645 0.006380249 0.005730813 0.000526109 0.000503448 0.000681468 0.000889319 0.000866415 0.000749285 0.001267412 0.000808639 0.000877381 0.000933391 0.000881395 0.001158484 0.001008771 0.000899867 0.000632638 Spermine 0.000911402 0.000952039 0.000997736 0.001075871 0.000772082 0.000748089 7.73E-05 8.32E-05 7.73E-05 0.000127159 0.000121102 0.000103081 0.000118723 8.94E-05 9.37E-05 0.000100847 0.000110403 0.000138747 0.000118242 0.000105341 7.62E-05 Tyr His Gln 0.027302424 0.022734193 0.025422709 0.026120301 0.025313097 0.019573504 0.001940748 0.001856598 0.002373873 0.003443728 0.00327489 0.002972262 0.003489333 0.00283998 0.003373952 0.003358219 0.003322215 0.004210368 0.003615548 0.003261702 0.002068168 Safingol ( L-threo-sphinganine) 0.056056501 0.055934651 0.055345021 0.057469031 0.05882119 0.058390099 0.005563875 0.005207869 0.005178814 0.008325048 0.00724535 0.007348416 0.008720152 0.006655236 0.007145395 0.008030939 0.007427098 0.008294978 0.008412271 0.00767794 0.00492277 Congmunoside XV 0.010144371 0.010431081 0.009795078 0.009322163 0.009058865 0.00954723 0.000978988 0.00110698 0.000920645 0.001505833 0.001300729 0.001059571 0.001315965 0.000993969 0.001145267 0.001290603 0.001198603 0.001307683 0.001108137 0.001345309 0.000832359 Isoglobotriaose 0.014852421 0.01293795 0.01292613 0.012829241 0.012773693 0.012240094 0.001489927 0.00153999 0.001380123 0.002095411 0.00219138 0.001615645 0.002117421 0.001666079 0.001634155 0.001261144 0.002147571 0.001817264 0.002081358 0.001692996 0.001293714 MIPC(d18:0/24:0(2OH)) 0.054837017 0.056286602 0.056948272 0.053580056 0.054825827 0.060187225 0.003504874 0.006033291 0.004531999 0.00896565 0.008369139 0.00703041 0.010052876 0.006485823 0.009334985 0.0116552 0.006891115 0.008292287 0.010653937 0.008161722 0.005005281 Phe Met Arg 0.14209528 0.143457458 0.143907939 0.153557779 0.15179101 0.14107959 0.011819416 0.013442246 0.013508463 0.019458477 0.019982676 0.017024085 0.018197102 0.014287262 0.020122459 0.023741351 0.020969512 0.019648553 0.02219027 0.019771314 0.01443411 "Ethyl (2E,4E,7Z)-Decatrienoate" 0.011188395 0.01150512 0.011349213 0.012300393 0.013808774 0.012346037 0.001190677 0.001108633 0.001195652 0.001708479 0.001705759 0.001509282 0.001682745 0.001415976 0.00176505 0.001515143 0.001724961 0.002057319 0.001818974 0.001592191 0.001077058 Isorhamnetin 3-rutinoside 4'-rhamnoside 0.005575901 0.005716446 0.007309242 0.008116567 0.008191612 0.007316851 0.000374361 0.000347982 0.000494748 0.001125483 0.00090248 0.000743128 0.001732414 0.001099282 0.001508792 0.001488623 0.000837961 0.001097341 0.001586066 0.001121918 0.000757599 Ganglioside GA2 (d18:1/24:1(15Z)) 0.005315791 0.00609965 0.005366065 0.005573677 0.006205016 0.005656351 0.00054683 0.0005014 0.000653828 0.00099417 0.000745622 0.000734083 0.000863219 0.000762349 0.000864779 0.000688447 0.000752935 0.000906509 0.000879131 0.000770491 0.00052909 PC(O-18:1(9E)/0:0)[S] 0.280233291 0.285514879 0.300339497 0.303157781 0.312546208 0.303177551 0.015921745 0.01730434 0.033749216 0.052891361 0.042964547 0.036464339 0.053441885 0.02778432 0.064667007 0.047688392 0.045788669 0.058141768 0.052764352 0.066718114 0.025083415 PC(15:0/0:0)[S] 0.205666344 0.206947178 0.205868738 0.219797777 0.224793625 0.214748937 0.012941662 0.012342398 0.017442595 0.033189344 0.031399438 0.027243017 0.033963014 0.02724914 0.032956275 0.035419339 0.041293517 0.031666162 0.04159959 0.037497539 0.019956596 PC(2:0/2:0)[S] 0.023294069 0.023451317 0.021896336 0.023252429 0.02316715 0.022061093 0.001830189 0.001737827 0.002067435 0.003256564 0.002989482 0.003090947 0.004145214 0.002708488 0.003045344 0.003110232 0.003084489 0.003903935 0.003560989 0.003319712 0.002058448 "PGP(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z))" 0.020910454 0.021015083 0.020088797 0.018913095 0.019978916 0.020717515 0.001881186 0.001766506 0.001914207 0.003226451 0.00198158 0.002505296 0.003173166 0.002054126 0.00272709 0.002856927 0.002571817 0.002820744 0.002624146 0.002914097 0.001537622 PC(O-18:0/O-2:1(1E)) 0.005671638 0.005406482 0.005301836 0.004896762 0.004931265 0.005658492 0.000277451 0.000334292 0.000450414 0.000860009 0.000855496 0.000575342 0.000801874 0.000462949 0.000812002 0.001076188 0.000768108 0.000701205 0.001007502 0.000680655 0.000398014 PE(20:1(11Z)/0:0) 0.240366518 0.248031237 0.247915922 0.245547847 0.247772666 0.259090407 0.022213028 0.022008402 0.019176623 0.035221073 0.043180528 0.024036316 0.03600121 0.025610678 0.041133065 0.040576397 0.035621112 0.034796711 0.046039821 0.027605291 0.025219087 Trihexosylceramide (d18:1/12:0) 0.006457049 0.006510306 0.006105906 0.006809287 0.006745621 0.006497986 0.00046383 0.00036873 0.000426419 0.000769351 0.001124897 0.000640345 0.000774645 0.000713379 0.000713984 0.000951284 0.000862696 0.001076764 0.00109529 0.000707151 0.000368324 Ethyl 3-iodo-2E-acrylate 0.875774757 0.858735121 0.851501931 0.884701088 0.89426781 0.825882449 0.069824829 0.06739055 0.084808704 0.120589787 0.105425156 0.107758928 0.153814817 0.098159427 0.108136022 0.120012205 0.111204322 0.151640528 0.126188561 0.11494856 0.081521799 Lys-His-OH 0.026449914 0.024793695 0.027089735 0.028578102 0.025732223 0.025008867 0.002037001 0.002092309 0.002644488 0.003562109 0.003206638 0.00306372 0.004133146 0.002868505 0.003502629 0.003462833 0.003310357 0.004684 0.003837287 0.003290959 0.00237705 "PE(20:4(5Z,8Z,11Z,14Z)/0:0)" 0.632956641 0.634901817 0.609701279 0.635142026 0.617484504 0.623721417 0.053438638 0.05270668 0.055122866 0.089727893 0.091539036 0.076339206 0.101804192 0.083802078 0.106702111 0.087973632 0.091797069 0.100141995 0.108617614 0.073432241 0.056460672 "PIM1(18:2(9Z,12Z)/18:1(9Z))" 0.236273047 0.195290308 0.196177811 0.154382149 0.172243031 0.169664571 0.018358643 0.018127366 0.015791784 0.036152289 0.026265192 0.020044799 0.028242125 0.021080073 0.021588812 0.022429555 0.020136455 0.027359904 0.023029355 0.028273392 0.011624901 Phosphonoacetaldehyde;2-Phosphonoacetaldehyde;2-Oxoethylphosphonate 0.021767149 0.0234995 0.021664947 0.022504049 0.023427342 0.023479442 0.001480114 0.001747892 0.001952336 0.003171982 0.003562225 0.002097043 0.003835972 0.002859297 0.003722168 0.003798628 0.003000356 0.003997066 0.004700276 0.002487006 0.002265164 Trp Ser Asn 0.041174037 0.037622166 0.037273171 0.039902714 0.040280576 0.036285026 0.002894872 0.00326466 0.003744252 0.005373212 0.00476932 0.004681049 0.006117114 0.004090088 0.004522001 0.005268564 0.004815132 0.006814551 0.005684198 0.00480653 0.003370642 Pyroglutamic acid 0.316046794 0.334048999 0.322826587 0.30888797 0.334849065 0.322771237 0.024527747 0.037297736 0.0357191 0.049612765 0.028345938 0.039661363 0.062605178 0.036198041 0.040651795 0.037003943 0.04650626 0.048527412 0.0456543 0.046960143 0.026510526 PC(24:0/P-18:0) 0.008183939 0.010322066 0.007982445 0.01051365 0.009830347 0.011394277 0.000640808 0.000930823 0.000979128 0.001441755 0.001102072 0.00108258 0.002049292 0.001256885 0.001667511 0.001344516 0.001695076 0.002419852 0.001920633 0.001534538 0.001213465 Hydrocortisone butyrate propionate 0.024679568 0.022752305 0.024091661 0.02162098 0.024718779 0.024775257 0.001714515 0.002277724 0.001825679 0.003387239 0.002960835 0.003083443 0.003753667 0.002622409 0.003249432 0.003756158 0.002957009 0.003557462 0.003754178 0.002980974 0.001953108 Progesterone 3-PEG11-biotin 0.003944422 0.004300902 0.004688016 0.004005941 0.004783975 0.004862293 0.000312712 0.000493733 0.000410355 0.000675144 0.000556422 0.000571915 0.000965774 0.000533825 0.000570964 0.0005729 0.000567443 0.000885421 0.000721682 0.000598137 0.000416995 Furcatin 0.016487172 0.015480361 0.014541299 0.015365929 0.013128062 0.014007256 0.001103765 0.001157328 0.001406125 0.002231505 0.001777524 0.001919732 0.002466904 0.001651687 0.001911195 0.002059954 0.001748021 0.002508991 0.002097919 0.001918216 0.001259564 Neu5Aca2-3Galß1-4Glcß-Sp 0.011549702 0.012244071 0.014195375 0.014580201 0.015827933 0.012450412 0.000839235 0.000900343 0.001031038 0.001950364 0.001919524 0.001541993 0.003384194 0.002231209 0.002795467 0.002494764 0.001743518 0.002029665 0.002987066 0.002063101 0.001438548 PE(18:1(9Z)/0:0) 0.486403086 0.495610122 0.536088789 0.525761758 0.559132581 0.550695101 0.036581457 0.046389358 0.046105524 0.068177832 0.08029355 0.054968681 0.062503055 0.048818878 0.072250493 0.088203872 0.074751999 0.073572866 0.082379058 0.06317667 0.052284071 "PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 1.670244747 1.659758905 1.751604407 1.777593149 1.900937914 1.794904087 0.106057376 0.166688506 0.118733604 0.25704756 0.288752077 0.213576717 0.306658843 0.244195393 0.217603119 0.310736655 0.257281949 0.258280951 0.349014568 0.223905542 0.159120285 Tyr Met Asn 0.01080833 0.011113701 0.012016998 0.012830156 0.011985871 0.011738047 0.001138434 0.001244663 0.001092351 0.001585241 0.001729995 0.001467711 0.001565576 0.001400389 0.001492146 0.001073799 0.001514013 0.001974234 0.001554894 0.001685902 0.00095728 montanoyl-CoA 0.007297794 0.009495198 0.008912605 0.006371899 0.008844987 0.00887712 0.000506422 0.000710505 0.000619601 0.0010255 0.0012655 0.000849615 0.001755038 0.000820952 0.001291848 0.001232367 0.000981505 0.001653649 0.001494989 0.000864995 0.000598565 Stearamide 0.081362247 0.08566451 0.085653224 0.085484268 0.085784836 0.086798765 0.008119398 0.007328519 0.007188845 0.013491776 0.011599216 0.010448067 0.011801455 0.00995495 0.010758453 0.012497345 0.010288465 0.012603982 0.012883634 0.009908523 0.006830083 Nor-psi-tropine 0.004731497 0.004751773 0.00492882 0.005746229 0.005417094 0.005081497 0.000546238 0.000507463 0.000596548 0.000662253 0.000605423 0.000644987 0.000772686 0.000568798 0.000606158 0.000797804 0.000563097 0.000708501 0.000765757 0.000719032 0.000480871 "PC(20:5(5Z,8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,14Z))" 7.878654627 7.856122164 7.95135171 7.816391747 7.758387358 7.601408435 0.629398288 0.708506161 0.579941812 1.196220422 0.827569869 1.030919239 1.598207866 0.891557227 1.074061209 0.893270435 0.85306059 1.380015921 1.029858298 1.10393825 0.671431877 Tyr Thr His 0.038101717 0.037888969 0.033258177 0.039232612 0.036482893 0.035242917 0.002987849 0.003086126 0.003877053 0.005231457 0.004961505 0.004668226 0.005802978 0.003890777 0.004690777 0.005247616 0.00499952 0.006789587 0.005282832 0.004888873 0.003208805 Val Pro Gln 0.177391808 0.179002011 0.160975217 0.190784087 0.190330796 0.173478244 0.014725158 0.017866682 0.017106262 0.025564937 0.020163586 0.023264322 0.030497333 0.022069682 0.026354793 0.023015554 0.021249668 0.033837985 0.027318328 0.023683623 0.01253481 "PIM2(19:1(9Z)/16:2(9Z,12Z))" 0.017032813 0.016636015 0.015849531 0.014158772 0.014077668 0.016116477 0.001143111 0.001863328 0.001315999 0.002536432 0.002319456 0.002086308 0.002581189 0.001757426 0.002414685 0.00212123 0.001959114 0.002159166 0.002527646 0.002054161 0.001415112 "TG(22:1(13Z)/15:0/20:4(5Z,8Z,11Z,14Z))" 0.042178223 0.04294891 0.040373014 0.037307733 0.040006873 0.034142885 0.003134727 0.002824488 0.003895608 0.005915538 0.004682168 0.005002914 0.008079987 0.00464041 0.005187468 0.005739364 0.004895456 0.007923417 0.005550793 0.005332957 0.00367811 "PA(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(4Z,7Z,10Z,13Z,16Z))" 0.224361313 0.226849035 0.227205211 0.22052417 0.224609564 0.226115871 0.018274101 0.020675524 0.016997876 0.034504983 0.023044487 0.029050558 0.049828178 0.024271208 0.032401358 0.025236416 0.025251156 0.045646433 0.032239535 0.031229473 0.022477957 Trp Gln Gln 0.019724898 0.020203638 0.018429922 0.017877168 0.01862377 0.018703436 0.001555694 0.001303547 0.001879306 0.002638337 0.002540883 0.002341896 0.003033135 0.001798717 0.00239657 0.002426713 0.002307513 0.003015802 0.002610646 0.002317665 0.001443043 Tumonoic Acid H 0.212016441 0.216321007 0.217314529 0.225761905 0.220780583 0.217953942 0.026227036 0.017888344 0.016782533 0.034648627 0.027776758 0.02108997 0.025683721 0.027906879 0.027466373 0.031386198 0.022720594 0.028890233 0.032547841 0.032840844 0.015751854 PGA2 methyl ester 0.006388007 0.006402892 0.006378321 0.005811936 0.00606038 0.006491933 0.00016658 0.00021458 0.000146048 0.001071493 0.001020504 0.000569456 0.000717037 0.000747529 0.001410274 0.000571632 0.002862425 0.001325197 0.002108192 0.000640081 0.000333973 "PI(17:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 0.360114797 0.368734157 0.375993 0.393739968 0.399175131 0.382219545 0.034332959 0.030890005 0.0471168 0.062128255 0.040859891 0.048074812 0.069119268 0.040858498 0.054260403 0.044641835 0.048445727 0.059399481 0.055465591 0.051309008 0.034282328 Leukotriene D4-d5 5.27722982 5.290248684 5.133092178 5.500807145 5.532846795 5.289589517 0.452789077 0.444489866 0.494640056 0.781615676 0.788881679 0.679524217 0.903869792 0.729830422 0.870176061 0.785756093 0.833565586 0.741448986 0.920078059 0.644077006 0.508961838 Phytanol 0.249563493 0.258662056 0.263247069 0.27098918 0.272189333 0.265584531 0.025954435 0.02703851 0.027507398 0.036135217 0.032631237 0.032732303 0.036938348 0.028791805 0.030710202 0.038195619 0.031316316 0.031141992 0.038160501 0.03630825 0.024005851 Pyro-L-glutaminyl-L-glutamine 0.213742958 0.210968649 0.202855063 0.204205457 0.211028148 0.204366865 0.013655696 0.033303481 0.018140758 0.035062648 0.021131442 0.017263654 0.0517081 0.017714923 0.019205079 0.042822275 0.025293381 0.053982387 0.033106885 0.019791785 0.008256601 "PA(21:4(6Z,9Z,12Z,15Z)/0:0)" 0.047561841 0.049296426 0.049735736 0.050967739 0.052848298 0.054638162 0.002255829 0.003443419 0.003713263 0.007027876 0.007312257 0.003448119 0.008662208 0.005509861 0.010708054 0.009543379 0.006827612 0.010078723 0.013248241 0.007414253 0.006696936 "LPIM1(19:2(9Z,12Z)/0:0)" 0.014097326 0.01337299 0.011822376 0.011547262 0.012945762 0.013329049 0.000963473 0.001134831 0.00095491 0.001699854 0.001699413 0.001543038 0.002063923 0.001419549 0.001608583 0.001731351 0.001623341 0.00229709 0.001916149 0.001390462 0.000981716 Coflodiol 0.003901006 0.003409658 0.003218123 0.004061387 0.003527603 0.003828957 0.000226357 0.000518221 0.00013179 0.000957224 0.000338617 0.000493123 0.000597297 0.000560734 0.000747842 0.000592707 0.000243936 0.002225326 0.000819575 0.000752957 0.000294954 Desmosterol 0.045204652 0.047764616 0.048465803 0.047041126 0.046430886 0.047294752 0.004481811 0.004478208 0.004392233 0.006425309 0.006078326 0.006267269 0.00708379 0.005382273 0.005707675 0.00615309 0.006044697 0.006514306 0.006877167 0.006159231 0.004019314 Pteroside A 0.018291527 0.01603389 0.01525308 0.017181612 0.016249612 0.01552325 0.000980747 0.001418081 0.001571852 0.002412052 0.002331271 0.002023856 0.002856781 0.001868681 0.002319442 0.002160345 0.002311583 0.002682331 0.002586686 0.002067328 0.00093381 TG(14:0/o-18:0/20:2n6) 0.012634861 0.013299296 0.012597387 0.013162399 0.012835333 0.011942443 0.001100306 0.000771928 0.001394795 0.001806 0.001483593 0.001578778 0.002154237 0.001421891 0.001677661 0.001749423 0.00162774 0.002122911 0.002073438 0.001511072 0.001083106 Asp Asp Asn 0.1268774 0.123489515 0.126860059 0.123926881 0.120928656 0.113723425 0.009747492 0.009785129 0.011716441 0.016986306 0.015088671 0.016531991 0.020595829 0.014390069 0.016495636 0.017092345 0.017235107 0.022902366 0.017362758 0.016669276 0.010947818 Indoleacetic acid 0.019664505 0.018990048 0.018840027 0.018372634 0.01844416 0.017612531 0.001571646 0.001631052 0.001582501 0.002483147 0.003026719 0.002509369 0.00290347 0.002337641 0.002934745 0.003331019 0.003159378 0.002938363 0.003202166 0.002431255 0.001824061 N-ethyl arachidonoyl amine 0.052365441 0.05114118 0.047195013 0.054043912 0.054510241 0.049789826 0.003389197 0.004509414 0.004010759 0.008048128 0.010190981 0.006664027 0.007159784 0.005449568 0.007358242 0.011299902 0.009132616 0.008178068 0.009638171 0.006841001 0.00513821 N-butyl arachidonoyl amine 0.014645615 0.01428094 0.014674192 0.016319852 0.015805026 0.01497136 0.00149264 0.001668385 0.00183497 0.002275767 0.002007136 0.001937598 0.002291023 0.001875387 0.001883439 0.002345338 0.001950323 0.001895214 0.002528459 0.002601459 0.001484816 PC(O-14:0/O-1:0) 0.04302422 0.041498386 0.04237737 0.044721397 0.040555182 0.04571595 0.003691207 0.003488746 0.003243325 0.006200204 0.007736558 0.003796681 0.005209519 0.004217948 0.007120576 0.006694355 0.00632912 0.007791841 0.008158115 0.00457668 0.004418205 Uracil 0.009931318 0.009495765 0.009510545 0.009402349 0.009942623 0.009739362 0.001126843 0.001011191 0.000932071 0.001446393 0.001300942 0.001386056 0.001440496 0.001126926 0.001287872 0.001382046 0.001095769 0.001605206 0.001534837 0.001517445 0.000845253 Megatomic acid 0.003084606 0.002963482 0.002544408 0.002278707 0.003112683 0.002301155 0.000191318 0.000158383 0.000199046 0.000418446 0.000516037 0.000343125 0.000449943 0.000339227 0.000335996 0.000350732 0.000385241 0.000597587 0.000679221 0.000306685 0.000214114 PC(16:1(9Z)/18:0) 13.41636464 13.37248594 13.48901656 13.88313735 14.12388878 13.96261043 1.423602993 0.826500354 1.305849509 2.112832966 1.952631586 1.195174431 1.5949492 1.553633666 1.687381069 1.641888381 1.411963471 1.625313642 1.994978426 1.556548623 1.383566588 SM(d17:1/24:0) 0.008775287 0.009863209 0.009251338 0.00727332 0.008145782 0.009787786 0.0009656 0.00082774 0.000694536 0.001069866 0.000951051 0.000928089 0.001576093 0.000795052 0.00089272 0.000880925 0.001004498 0.001475633 0.001239506 0.001039591 0.00072582 "PI(19:0/22:2(13Z,16Z))" 0.005387855 0.0060462 0.006131015 0.005243785 0.005170682 0.00463671 0.000453325 0.000432992 0.000584504 0.000607959 0.000823634 0.000567608 0.000655725 0.000581123 0.000806364 0.000850127 0.000732569 0.000667241 0.000786303 0.000691843 0.000525731 LysoPA(24:1(15Z)/0:0) 0.832036405 0.931562157 0.941128052 0.99273766 0.99697966 1.096177496 0.050069607 0.096958837 0.072251932 0.144078112 0.129875979 0.127577781 0.159061361 0.117305321 0.165454184 0.175953902 0.107854483 0.144302391 0.152343182 0.138798902 0.086677756 Glutamyl-Hydroxyproline 0.042261143 0.041450629 0.040368101 0.041167855 0.037600735 0.039219532 0.003941793 0.004056833 0.003580947 0.005673973 0.005124504 0.004319138 0.004518945 0.00391509 0.004950803 0.00500997 0.004627588 0.005128191 0.005843387 0.004430188 0.003147394 PG(14:1(9Z)/14:1(9Z)) 0.004282999 0.005273628 0.005238633 0.005920317 0.005373516 0.005446927 0.000190302 0.000467951 0.000347963 0.000768031 0.000979561 0.00040718 0.000956468 0.000524676 0.000908784 0.001005649 0.000794036 0.001320186 0.001218316 0.000514209 0.000525781 Phe Phe Tyr 0.044045776 0.038797334 0.041011288 0.042626747 0.041649525 0.036884497 0.004803807 0.003793955 0.004608406 0.007446023 0.004190203 0.005003415 0.007384862 0.005688276 0.005648928 0.004715218 0.005168521 0.005976487 0.00611471 0.005597179 0.003204788 TG(15:0/20:0/15:0) 0.016966475 0.01544545 0.016112467 0.020475322 0.022006795 0.020175406 0.001058668 0.001712064 0.00163184 0.002272415 0.001889618 0.002242331 0.004231877 0.00201609 0.002808459 0.002301736 0.003127795 0.004813178 0.003502201 0.00302122 0.001950215 PC(2:0/O-18:0)[U] 0.813690889 0.794797071 0.852925937 0.893661498 0.907935467 0.882103725 0.109814917 0.079209957 0.064236442 0.126577016 0.129275267 0.099798699 0.141381624 0.093779196 0.085607407 0.082912955 0.112472517 0.134541917 0.141098727 0.184974908 0.099939858 "PE(16:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))" 0.203197877 0.205355409 0.220234879 0.218182028 0.215471089 0.212455993 0.019849011 0.011103762 0.015674898 0.027198314 0.023843814 0.019970207 0.030621394 0.016136456 0.018495581 0.017070893 0.019934329 0.031705499 0.020405295 0.023390823 0.016952232 Oleoyl Ethyl Amide 0.105552663 0.108313207 0.111199854 0.11666716 0.111227695 0.106150049 0.013592076 0.009623282 0.008466085 0.018350802 0.015472923 0.010427904 0.013713667 0.014844561 0.016251819 0.019480346 0.011894376 0.013033283 0.019241786 0.016628099 0.008148384 MIPC(d20:0/26:0(2OH)) 0.006465202 0.006107894 0.006017111 0.005900007 0.005558836 0.005591406 0.000466564 0.00047614 0.000614509 0.000862191 0.000834549 0.000829076 0.001149241 0.000640439 0.000722227 0.000783483 0.000735287 0.001017764 0.000963919 0.000782995 0.000492697 PI(18:0/0:0) 0.774678596 0.725676778 0.81137218 0.82094378 0.890663179 0.838016215 0.059754592 0.072892162 0.064823141 0.145908656 0.113335777 0.101099195 0.175737826 0.114296272 0.151472008 0.148722852 0.100948573 0.093619016 0.153418731 0.111170522 0.077526997 Glycolaldehyde phosphate 0.090170792 0.089372258 0.090019821 0.084731255 0.077159856 0.079288498 0.00695897 0.007307617 0.00902694 0.012256562 0.011281226 0.011464163 0.014253188 0.009546687 0.010989165 0.011083596 0.010228025 0.013898329 0.011553843 0.011493551 0.007421849 "PIM2(18:0/16:2(9Z,12Z))" 0.017918118 0.016835106 0.019225561 0.018875948 0.019900394 0.017916015 0.001030309 0.001955863 0.001114621 0.002999814 0.003525869 0.002321668 0.003657519 0.002508268 0.001940677 0.003496701 0.0027531 0.002719791 0.004104191 0.002429767 0.001952819 Myristoyl-EA 0.005149607 0.004809994 0.004982778 0.0039949 0.004607117 0.004672568 0.000438476 0.000466015 0.000479992 0.000645821 0.000702615 0.00065107 0.000670435 0.000527091 0.000632519 0.000649782 0.000647923 0.000703981 0.000706221 0.000628864 0.000426816 Trp Val Cys 0.008042288 0.00851332 0.007988221 0.007785777 0.007638978 0.007281372 0.000676007 0.00073433 0.000909827 0.001132108 0.000990445 0.000990292 0.001293754 0.000918179 0.001105571 0.001133788 0.000910273 0.001337725 0.001085476 0.000993128 0.000676481 "LysoPA(18:3(6Z,9Z,12Z)/0:0)" 0.065210404 0.064355307 0.062800457 0.065238113 0.068420749 0.063808724 0.005516249 0.005186528 0.00636327 0.008340209 0.009484887 0.00761968 0.008151338 0.006073879 0.009340945 0.01070363 0.009427175 0.008016988 0.009922403 0.008354278 0.007024843 Cys Asp Asp 0.025241532 0 0.02254805 0 0.019986681 0.021507988 0.002461069 0.00228236 0.00209064 0.003423931 0.003346858 0.003146254 0.003449759 0.002501655 0 0.003335559 0 0.003562717 0.00314759 0.003066744 0.001976043 Octadecylamine 0.013388693 0.01361956 0.01467209 0.014152272 0.014870781 0.014789404 0.001547152 0.001237509 0.001213668 0.002086019 0.001780088 0.001808133 0.002133326 0.001477986 0.001680258 0.001809755 0.001812659 0.001941048 0.00193412 0.001770938 0.001199223 Ricinoleic Acid methyl ester 0.982965759 0.984057537 0.975742457 1.043365479 1.021273702 0.976637237 0.082287295 0.081993691 0.097682127 0.131132685 0.148490999 0.116057489 0.13049744 0.103494287 0.151943361 0.181044752 0.150337507 0.127019779 0.161424352 0.131082422 0.112985031 PC(21:0/26:0)[U] 0.008535784 0.008292431 0.008632457 0.007777564 0.008160049 0.008452317 0.000696992 0.000804259 0.00084093 0.001211089 0.001082669 0.001129559 0.001571276 0.000916507 0.001036007 0.001093242 0.001093594 0.001782496 0.001308219 0.001063507 0.000799664 Pro Thr Phe 0.034998312 0.033388242 0.029221734 0.028273685 0.028399415 0.027731088 0.002168474 0.002562088 0.002747214 0.005063449 0.005401397 0.003731215 0.004817154 0.00367458 0.00419734 0.00447214 0.004794467 0.004706864 0.005917235 0.003203248 0.002710667 Dicrocin 0.183529038 0.19037391 0.189993734 0.197195608 0.198123396 0.202359396 0.019813962 0.020033154 0.017862139 0.025945005 0.02844204 0.025524252 0.027818723 0.024048593 0.020778589 0.018099936 0.03093313 0.026819764 0.024489682 0.027985527 0.016093504 N-Ornithyl-L-taurine 0.345906749 0.337166959 0.293257363 0.351620452 0.349003549 0.314780215 0.026970191 0.033055849 0.032904544 0.042524366 0.038211592 0.045185359 0.053718053 0.039910828 0.042918201 0.045329362 0.044429808 0.05404485 0.046728785 0.045063293 0.029017913 "PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/19:1(9Z))" 0.25362498 0.255905725 0.260400044 0.249053234 0.260840147 0.257342251 0.021965145 0.021776344 0.022450031 0.03934669 0.026470435 0.03902178 0.049026396 0.025769488 0.037344225 0.024731515 0.034575996 0.042878673 0.036917912 0.037231992 0.019230546 D-Serine 0.011704234 0.011923649 0.012581273 0.012717668 0.012221189 0.010578132 0.000988029 0.000928107 0.00096182 0.0015981 0.00167751 0.001657218 0.001864578 0.001292228 0.001507852 0.001886454 0.001599058 0.001793248 0.001694818 0.001532101 0.000882783 Asp Leu Arg 0.024499797 0.025243955 0.02365622 0.02371183 0.024369217 0.025031134 0.000997689 0.002337955 0.001456649 0.002975186 0.005976561 0.002838772 0.004749773 0.003137241 0.003314762 0.002414269 0.005811471 0.004823698 0.005287252 0.003633732 0.002634814 Hypoxanthine 1.196574674 1.256880127 1.292288678 1.235929292 1.386405744 1.287757895 0.089847687 0.107304258 0.114480891 0.148262331 0.19864053 0.142372204 0.226281959 0.1701084 0.165344299 0.178287582 0.202903215 0.228927041 0.220919494 0.158951535 0.140403646 "PIM2(19:2(9Z,12Z)/18:1(9Z))" 0.006018932 0.0055734 0.006354633 0.005868152 0.006451682 0.006405214 0.000464157 0.000699549 0.000677463 0.000899534 0.000756691 0.000835175 0.000985579 0.000596434 0.000835566 0.000735088 0.000757593 0.000896102 0.000916279 0.000873162 0.000616136 PS(O-18:0/0:0) 0.025127827 0.024323813 0.026127493 0.024421906 0.02546961 0.026483902 0.001344843 0.001974154 0.002409335 0.003412528 0.003523178 0.002750535 0.003903088 0.003706713 0.004623654 0.003824817 0.004106138 0.005709196 0.005493118 0.003553384 0.002855269 "PE(18:3(6Z,9Z,12Z)/0:0)" 0.430523345 0.443428961 0.462749104 0.470884296 0.482139184 0.46153897 0.041214637 0.039459993 0.045908986 0.061360752 0.06512791 0.057753732 0.056042504 0.04601463 0.059892152 0.072223819 0.06448576 0.055671281 0.065373548 0.063389315 0.046487629 PC(O-12:0/O-1:0) 1.062413677 1.078433165 1.110189187 1.169910425 1.162857129 1.100470223 0.0695267 0.097732436 0.095436214 0.135271262 0.182827905 0.107055893 0.143368421 0.105181683 0.188182472 0.230106078 0.172083433 0.17415891 0.208642552 0.128605906 0.120731748 N-stearoyl valine 0.185884024 0.185260704 0.190980622 0.188849976 0.188878206 0.189957559 0.017703149 0.01712836 0.017217796 0.026048358 0.02494784 0.025375412 0.028641186 0.021643512 0.022429939 0.024244303 0.024555053 0.024346201 0.025663972 0.02492764 0.01511671 Glutamylserine 0.030415624 0.029309298 0.028454658 0.023090977 0.026068414 0.026894795 0.001894732 0.003592996 0.002594679 0.003778165 0.001898747 0.003236251 0.004998593 0.00307567 0.003631964 0.002642438 0.004266653 0.002954019 0.00354504 0.004455339 0.001971774 "PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z))" 0.01709773 0.017645721 0.01970449 0.015697175 0.018755737 0.022218386 0.002040646 0.001682468 0.001528318 0.002236747 0.002797163 0.002119908 0.002866328 0.001596804 0.001968464 0.002705407 0.002134716 0.003505974 0.002392822 0.002429574 0.001424675 N-docosahexaenoyl GABA 1.114236932 1.179938455 1.192882556 1.28962831 1.277937638 1.230598733 0.105738154 0.103091488 0.123456508 0.159556308 0.182727749 0.146304629 0.152124358 0.124655129 0.172489045 0.214669153 0.181372916 0.147561179 0.183980398 0.166741036 0.134649901 Val Pro Tyr 0.018683385 0.018680837 0.015620757 0.01518167 0.013926426 0.014348871 0.001331222 0.001502518 0.001379821 0.001904416 0.002048314 0.001807509 0.002128149 0.002254181 0.002123231 0.002350616 0.00180264 0.002408883 0.002299289 0.001676215 0.000974578 "PC(20:4(5Z,8Z,11Z,14Z)/0:0)" 2.609156647 2.658995688 2.615363122 2.845661824 2.955794013 2.783552294 0.153530668 0.258634033 0.238724284 0.36484798 0.420254892 0.35683737 0.507686938 0.373665241 0.478656746 0.438362835 0.399785102 0.519726163 0.489949754 0.307270448 0.223596954 PA(O-20:0/15:1(9Z)) 0.011017315 0.01306408 0.013107298 0.013503774 0.013543427 0.012741543 0.001292857 0.001304319 0.001011414 0.002603679 0.002630912 0.002121694 0.002152989 0.001037074 0.001551075 0.002512351 0.001250697 0.002418365 0.00193964 0.002002201 0.00091988 CPA(18:1(11Z)/0:0) 0.021696728 0.025606749 0.026839088 0.027757992 0.024421713 0.025005366 0.001739419 0.002353714 0.001882395 0.003454744 0.003750299 0.003569418 0.004662836 0.002893893 0.003951729 0.004195733 0.00384788 0.004725453 0.004009558 0.002998758 0.002241178 Humilixanthin 0.010443149 0.010087192 0.009450402 0.009484688 0.009603076 0.009009765 0.00069819 0.000829601 0.000731869 0.001448411 0.00130865 0.0012771 0.002083094 0.001241127 0.00152316 0.001626285 0.001120207 0.001132136 0.001797356 0.001260976 0.000856996 N-lactoyl-Leucine 0.009449864 0.008562662 0.009063373 0.009288165 0.008616319 0.007598778 0.00038533 0.000595886 0.00058938 0.000938178 0.001584785 0.000892455 0.001477852 0.000933448 0.001090395 0.001775518 0.00236458 0.001738489 0.00173714 0.001181878 0.000964732 Lucidenic acid M 0.270306767 0.279203087 0.282327166 0.300264403 0.297785415 0.281619337 0.017957285 0.024863097 0.024638022 0.034732706 0.046859319 0.02757777 0.036655444 0.027192143 0.047889149 0.057965834 0.044010841 0.043899593 0.052884124 0.031248274 0.030484595 Gly Arg Met 0.147152474 0.143687314 0.133993314 0.131428512 0.130678653 0.128636902 0.009882045 0.012347646 0.01233725 0.022207987 0.026286623 0.017610741 0.022023356 0.016602973 0.019183365 0.020604412 0.021330924 0.022051911 0.025661677 0.014098942 0.012379341 CoA(24:1(15Z)) 0.012428412 0.010965725 0.010670402 0.011276568 0.01064454 0.011663438 0.001035899 0.001425845 0.001132378 0.001765549 0.001869582 0.001630402 0.001901211 0.001165438 0.001312823 0.001718943 0.00150025 0.001419846 0.001841398 0.001590697 0.001111732 SM(d18:1/23:0) 0.018625004 0.014423502 0.028405226 0.029468447 0.011953672 0.011399944 0.00223638 0.001629769 0.001271139 0.00227814 0.001579936 0.001872891 0.003110723 0.001549069 0.001974627 0.001925064 0.002021891 0.003274908 0.002221439 0.002403305 0.001441658 Ser Thr Thr 0.196849387 0.195469856 0.2005049 0.206349798 0.212579903 0.201539547 0.017361349 0.020033391 0.015336595 0.027991839 0.026033803 0.027854512 0.037824618 0.022201082 0.023822079 0.024621279 0.023377966 0.036539662 0.025347586 0.026526828 0.012216202 Cys Cys Pro 0.023357306 0.02435366 0.024479611 0.024390545 0.026030376 0.022936972 0.001471733 0.002564282 0.002636637 0.003798668 0.003272088 0.003136302 0.004146553 0.003077085 0.003334175 0.003303132 0.00370064 0.004493034 0.004043405 0.003034683 0.002457322 CL(8:0/8:0/11:0/i-20:0) 0.046609543 0.047228335 0.049413602 0.051216209 0.052330948 0.051351915 0.003516063 0.006068644 0.004829865 0.007947127 0.006585179 0.008125505 0.010079589 0.006020257 0.007633884 0.008613928 0.006649606 0.015191824 0.008488545 0.008217568 0.005037291 SM(d18:1/25:0) 0.032118624 0.03415749 0.033479833 0.036033514 0.037308009 0.036003535 0.002156893 0.003589846 0.003856149 0.005147454 0.003577375 0.004787842 0.008664211 0.004350662 0.005738425 0.004539364 0.006480494 0.009152762 0.007142506 0.005165042 0.004204072 "methyl-10-hydroperoxy-8E,12Z,15Z-octadecatrienoate" 0.013296528 0.014204799 0.013426152 0.014902428 0.014885806 0.013777567 0.000426288 0.001054467 0.000373311 0.002428934 0.001067202 0.001478298 0.001562385 0.002218022 0.002135474 0.001850217 0.005611321 0.00264715 0.003557308 0.002095106 0.001464176 "PI(22:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 0.00874877 0.009190897 0.008878879 0.010410608 0.011356963 0.011330439 0.000908551 0.000833142 0.000775435 0.000964319 0.001133719 0.001154429 0.001490625 0.001223876 0.001647175 0.001646513 0.001105165 0.001627899 0.001540668 0.001264757 0.000787088 "PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 0.024473673 0.022925077 0.024156542 0.025248552 0.027396926 0.028108353 0.001506263 0.002740828 0.003062367 0.003890376 0.0030095 0.003419231 0.004616864 0.00274564 0.004423525 0.00253938 0.004878605 0.004709926 0.004376887 0.003343877 0.001653687 N-carbamoyl-beta-alaninate 0.019750025 0.019583831 0.01921024 0.01679367 0.019002064 0.016705417 0.001956844 0.001862676 0.001809411 0.002748305 0.002348478 0.002615001 0.00328338 0.001663719 0.002820496 0.002998092 0.002992688 0.003328614 0.002462963 0.00269002 0.001313491 "LysoPA(22:5(4Z,7Z,10Z,13Z,16Z)/0:0)" 0.211688754 0.212140248 0.215868386 0.217042284 0.231262847 0.217950638 0.013261876 0.019747098 0.019928174 0.030199077 0.031467323 0.02956502 0.038560951 0.029023047 0.036271631 0.031133152 0.030747979 0.035291502 0.035912447 0.025249869 0.018496639 PIM2(16:0/14:0) 0.087693503 0.09471479 0.102165071 0.103530841 0.105683583 0.108359606 0.003959065 0.008856897 0.006499818 0.01319149 0.01788202 0.012045043 0.018615712 0.013684785 0.017319121 0.016507187 0.014058039 0.016557632 0.020024219 0.010508038 0.008677293 "PA(22:5(7Z,10Z,13Z,16Z,19Z)/16:0)" 0.048810699 0.047593595 0.043195821 0.042463944 0.045281491 0.039796267 0.002988899 0.003133865 0.004979489 0.0068198 0.00553378 0.003433669 0.009043669 0.005616069 0.007553191 0.005000516 0.005760843 0.009645863 0.008824469 0.005254644 0.006266675 Pipercyclobutanamide B 0.016064087 0.017888598 0.021020156 0.015416909 0.017052518 0.01559145 0.001617837 0.001700872 0.0016139 0.00248072 0.002590956 0.002393301 0.002405748 0.001695881 0.001969293 0.002340572 0.002848256 0.00252181 0.002302855 0.002293611 0.001278275 Pro Phe Phe 0.006753731 0.007037075 0.006053072 0.007212883 0.007559059 0.005798239 0.000740775 0.000616878 0.000709076 0.00093803 0.000802657 0.000781693 0.000838128 0.000804364 0.000900228 0.001052498 0.000965955 0.000922455 0.000815653 0.001173764 0.000562968 "PIM2(16:0/16:2(9Z,12Z))" 0.042859704 0.043231179 0.045756658 0.04769608 0.045738882 0.041634378 0.002019655 0.003681527 0.003229483 0.006061775 0.007213442 0.006163231 0.007299556 0.005920828 0.005864209 0.008459212 0.006218778 0.006856212 0.008966143 0.006157944 0.004130217 Guanosine 0.013137398 0.01607459 0.012778398 0.013553764 0.015160652 0.013193674 0.000903528 0.001265135 0.001689345 0.001827511 0.00197266 0.001762796 0.002589895 0.001722851 0.001810228 0.002158992 0.002544304 0.002852926 0.002004456 0.002035857 0.001209751 "PS(MonoMe(13,5)/DiMe(9,5))" 0.013619451 0.012969141 0.013758242 0.013010228 0.013186637 0.013879795 0.00097287 0.000965648 0.001218588 0.001675805 0.002181039 0.001201067 0.001521646 0.001221541 0.002226228 0.00264223 0.00204063 0.001568492 0.002331989 0.00177663 0.001550512 Asn Tyr Leu 0.034032645 0.03501271 0.031755616 0.032132747 0.035266962 0.031063919 0.00321998 0.003219486 0.003498989 0.004689855 0.004027989 0.004789861 0.004543156 0.003825825 0.004491836 0.005178322 0.004715171 0.004422668 0.005012337 0.004973532 0.003301037 Nutriacholic acid 3.085770578 3.19755815 3.269807503 3.280111314 3.212628915 3.316334908 0.29996338 0.284253782 0.291232036 0.427547731 0.444729617 0.463707255 0.52360451 0.393581414 0.417265513 0.454483935 0.42004558 0.511830832 0.448958485 0.418431677 0.256708301 Prostaglandin G2 2-glyceryl Ester 0.009824024 0.011172017 0.01125495 0.010961984 0.009433026 0.011610126 0.000984089 0.000875227 0.000852239 0.001470413 0.001388403 0.001366299 0.001401676 0.001167754 0.001254413 0.001208868 0.001156326 0.001765148 0.001319739 0.001292606 0.000682323 "PI(18:4(6Z,9Z,12Z,15Z)/19:1(9Z))" 0.103531266 0.112266832 0.110165686 0.117108695 0.111839732 0.11541171 0.008839621 0.008504407 0.009487716 0.016855817 0.011004187 0.017411617 0.020812449 0.010379335 0.016364504 0.01161864 0.014905204 0.018755826 0.0145142 0.015957605 0.008330767 Melannin 0.01275189 0.012713462 0.011992616 0.01145804 0.014185751 0.014054062 0.001206151 0.001373623 0.001571765 0.001813624 0.001778583 0.001502006 0.002668498 0.000801043 0.002040099 0.002584676 0.002298917 0.00308876 0.001949047 0.001690307 0.000767597 Val Lys Asn 0.141558994 0.138122575 0.12877032 0.121871034 0.11850507 0.116702698 0.008347818 0.012371213 0.01064551 0.015463811 0.018248932 0.01519492 0.01932475 0.014275435 0.015614169 0.017333421 0.014087877 0.02091891 0.017624962 0.012239047 0.009086241 PGH2-EA 0.014706841 0.014735113 0.014722132 0.015330663 0.014494365 0.015004928 0.001451187 0.001321499 0.001340321 0.002010741 0.001969134 0.00207428 0.00248856 0.001898211 0.00189334 0.002051109 0.001738539 0.002300499 0.002043585 0.00182758 0.001211534 "TG(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3]" 0.013232709 0.012035601 0.012688016 0.013737312 0.012767381 0.009886309 0.001011515 0.00077524 0.001239246 0.001594078 0.001281696 0.001538997 0.0024098 0.001368018 0.001534819 0.001544444 0.001677268 0.002593672 0.001685196 0.001502512 0.001169674 PC(P-17:0/0:0) 0.015603297 0.015429603 0.015450604 0.015312016 0.017075374 0.014908472 0.001863858 0.000999618 0.001149217 0.003185752 0.002968548 0.001768671 0.002105929 0.001837202 0.001840634 0.001735052 0.00143452 0.001973926 0.002903884 0.001958773 0.001018008 DL-2-amino-octanoic acid 0.042556479 0.04428875 0.043055355 0.041857132 0.044278366 0.041179182 0.004517441 0.006982495 0.003244911 0.006506883 0.003078036 0.002602073 0.004198933 0.003189785 0.003262394 0.004806272 0.013600022 0.00486209 0.010611497 0.007614621 0.003571521 Linolenic Acid ethyl ester 1.081102237 1.097058208 1.131980788 1.135605797 1.135902134 1.158420183 0.063801722 0.087423947 0.083795123 0.157369693 0.224024999 0.143189665 0.19206048 0.146137672 0.165823702 0.173377407 0.192795675 0.247804599 0.241594811 0.11070734 0.099158882 NBD-Stearoyl-2-Arachidonoyl-sn-glycerol 0.1353751 0.142670106 0.157137616 0.158330565 0.17565579 0.155603047 0.010697022 0.02031762 0.01412552 0.018071804 0.035538591 0.023231015 0.025837454 0.018755975 0.020530917 0.0277892 0.024272471 0.034566428 0.028640636 0.024851632 0.013924303 PC(O-16:1(9E)/2:0)[U] 25.64266844 26.85529481 25.12520467 28.03839807 28.48567572 26.76550381 1.327307667 2.378530746 2.185602333 3.256271327 4.826734851 3.217521577 5.200798039 3.863840898 5.101442512 4.993552647 4.451310094 5.169099768 5.456795923 2.74498645 2.267699077 "PG(18:3(6Z,9Z,12Z)/0:0)" 0.017573857 0.022158396 0.030325978 0.033363096 0.041386183 0.044448715 0.001504488 0.001512423 0.001877028 0.004079526 0.003620723 0.002400433 0.006892047 0.00538169 0.009036444 0.006543517 0.005031197 0.007748808 0.012121732 0.005426065 0.005914763 "PE(22:5(4Z,7Z,10Z,13Z,16Z)/15:0)" 0.213014434 0.217895357 0.220987675 0.228631918 0.231347783 0.225520094 0.019968605 0.016821797 0.025036039 0.033325781 0.024149401 0.016136097 0.038066966 0.02485882 0.02842875 0.022728894 0.031766137 0.033546651 0.035337053 0.025901528 0.029294955 SM(d18:1/26:0) 0.003484622 0.004738037 0.003838312 0.003557428 0.003929795 0.003302925 0.00030383 0.000454855 0.000414299 0.000587244 0.000470415 0.000605906 0.000993428 0.000490405 0.000538882 0.000400692 0.000645853 0.00097836 0.000702914 0.000548335 0.000424423 Asp Cys Tyr 0.007148838 0.007658994 0.006820373 0.008455461 0.006512707 0.007682666 0.000616609 0.000628079 0.000665035 0.001201777 0.001215942 0.00115419 0.001270529 0.000796725 0.00101124 0.001005761 0.001174104 0.001391303 0.001024592 0.000949526 0.000572209 Asp Ser Val 0.071795888 0.065171915 0.075754865 0.066136978 0.066167561 0.066714008 0.005454856 0.006391794 0.006010042 0.012986789 0.01077935 0.009033206 0.014575036 0.009240671 0.012187028 0.012058602 0.008094402 0.007440459 0.012310859 0.008911019 0.006403775 "PA(22:5(7Z,10Z,13Z,16Z,19Z)/18:4(6Z,9Z,12Z,15Z))" 0.131698526 0.130734439 0.127841423 0.133077811 0.136471976 0.128584695 0.012043039 0.010889504 0.015633169 0.018689739 0.016683059 0.017530263 0.020888847 0.012561833 0.017822173 0.015438588 0.019893795 0.019790386 0.018546303 0.01682534 0.010402385 IV2Fuc-nLc4Cer 0.019116306 0.018525908 0.01962154 0.017389905 0.018659105 0.014784804 0.001229626 0.001930049 0.001735453 0.002475496 0.002357294 0.002424745 0.003071159 0.002293658 0.002025423 0.001916257 0.001808337 0.002476716 0.002606442 0.00216351 0.001617049 N-Benzoyl-D-arginine-4-nitroanilide;Bz-Arg-p-nitroanilide 0.109295817 0.112232442 0.103753845 0.102359463 0.098879963 0.094569372 0.008176091 0.009063884 0.007903959 0.012360899 0.014983462 0.011954001 0.015240034 0.014724898 0.01248526 0.014242166 0.011812005 0.015945605 0.014772853 0.00933842 0.006794308 Glycocholic acid 0.056808639 0.060209565 0.058127486 0.065100437 0.058903376 0.054880414 0.007336998 0.005031567 0.004540437 0.009850883 0.008382344 0.006019706 0.007493207 0.008433077 0.008188778 0.009665697 0.007180592 0.006186455 0.010023858 0.009303808 0.004619437 "PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 6.719025887 6.820268107 6.543093616 7.077244165 7.24297317 6.717182013 0.467780235 0.606373527 0.548097592 1.039099862 1.239277449 0.918128215 0.980854933 0.705259417 0.953672597 1.334545844 1.113199049 0.833247351 1.237339285 0.949056556 0.734728405 LacCer(d18:1/14:0) 4.239205282 4.055572241 4.2233784 4.441139422 4.496149715 4.257388037 0.329385029 0.46485215 0.353793935 0.755491194 0.552139495 0.626055583 0.563589528 0.465617643 0.495983187 0.65843882 0.549088304 0.565756246 0.559883626 0.622104969 0.3319165 "PC(20:3(5Z,8Z,11Z)/16:0)" 50.48034157 50.98049028 50.81845086 51.90178142 52.20827404 50.75296604 4.814878294 4.664466679 4.178476386 8.151313128 6.709902456 7.231892052 7.480253619 6.298866562 5.887301142 6.814695659 5.711840141 6.467551617 6.412751395 7.503329567 3.731554232 Tumonoic Acid G 0.018438722 0.017306657 0.01864292 0.019414084 0.01850857 0.01850192 0.000866191 0.001635734 0.001672192 0.002188661 0.003278185 0.001512373 0.003187159 0.002196397 0.003643472 0.003869031 0.003328096 0.003177798 0.003649424 0.00196042 0.002157036 Cys Cys Met 0.028900021 0.035413578 0.030018766 0.027880888 0.028019542 0.028802568 0.002008399 0.004444756 0.003639843 0.004751228 0.002533822 0.003848947 0.006820942 0.003301841 0.004048769 0.003383314 0.004598883 0.004052199 0.004082252 0.004619168 0.002566272 Thr Lys Thr 0.175296446 0.183569689 0.178190531 0.191134969 0.164482523 0.181181535 0.015407985 0.016996256 0.017753024 0.023766125 0.024520098 0.026715722 0.031089317 0.021406271 0.030180735 0.030375846 0.025448519 0.026100737 0.03121402 0.023440535 0.014038582 Gln Lys Met 0.006373851 0.005627936 0.006572159 0.007208969 0.006971424 0.006479517 0.000690408 0.000506005 0.000636243 0.000805435 0.000787951 0.00088196 0.001009646 0.000755213 0.000853659 0.000991064 0.000682737 0.00105263 0.000878347 0.000832503 0.000610652 DHA 0.05878423 0.06011345 0.063469986 0.068123258 0.064308419 0.063042403 0.002831349 0.003639929 0.004719478 0.008324152 0.010162896 0.005358792 0.009266867 0.00754792 0.00882759 0.009849995 0.006903642 0.01183112 0.011652249 0.004859607 0.005899904 "TG(15:0/20:5(5Z,8Z,11Z,14Z,17Z)/22:5(7Z,10Z,13Z,16Z,19Z))" 0.00801531 0.008426435 0.009993887 0.007727637 0.007577289 0.006859937 0.000651963 0.000680113 0.000746394 0.001187968 0.000824624 0.00117492 0.002539675 0.00084466 0.001257804 0.00120063 0.001334294 0.002154393 0.001186595 0.001132424 0.000787351 Suillin 0.034397987 0.035211835 0.036680144 0.036411471 0.035216349 0.035008278 0.003751976 0.002681384 0.002932445 0.00536327 0.004301758 0.004365722 0.005915249 0.004321164 0.004679476 0.004640777 0.004414466 0.009165999 0.00462382 0.004143767 0.002834004 "PA(18:3(9Z,12Z,15Z)/20:4(8Z,11Z,14Z,17Z))" 0.037691626 0.036810242 0.037805863 0.038746221 0.038953433 0.03939229 0.003608595 0.002686703 0.004431964 0.004359865 0.004678463 0.003759279 0.006696554 0.00369656 0.004940292 0.004449654 0.006143944 0.006190328 0.005759806 0.004027701 0.00333528 "PS(O-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 0.261140811 0.279860898 0.295530463 0.318888464 0.344708561 0.3135083 0.021291445 0.04058378 0.02842612 0.034220107 0.069909839 0.045959555 0.050533955 0.03759411 0.039074517 0.054644323 0.04675433 0.068070688 0.055326701 0.046121108 0.026492315 PS(20:1(11Z)/0:0) 0.037803811 0.039072456 0.040392132 0.036238451 0.043400896 0.035419827 0.001912979 0.003748655 0.002952 0.004207438 0.00752203 0.004751749 0.007063215 0.006165161 0.005584686 0.006367157 0.007113524 0.005512361 0.0079203 0.004464621 0.003489793 Prolyl-Asparagine 0.007514044 0.007201494 0.007373823 0.008108373 0.008633213 0.00842673 0.000652027 0.000595966 0.000689759 0.000930482 0.001029409 0.001100565 0.001357195 0.000890969 0.000795527 0.001270959 0.00124642 0.001391527 0.001115942 0.001010392 0.000778492 (17Z)-hexacosenoyl-CoA 0.009691891 0.010011234 0.010139497 0.010889612 0.01031142 0.008501905 0.000833216 0.000931997 0.001106019 0.001475751 0.000988596 0.001371822 0.001672039 0.000850124 0.001416894 0.001080042 0.001198168 0.001295744 0.001310106 0.001318976 0.00090432 LacCer(d18:0/14:0) 1.091198859 1.090644441 1.109013064 1.125932409 1.149672061 1.100768059 0.095006831 0.112323042 0.09453463 0.183798187 0.153633098 0.149474738 0.134656199 0.113713458 0.113033014 0.158849238 0.143065116 0.144069758 0.138519108 0.138427602 0.081827609 PIP(18:1(9Z)/18:0) 0.310637954 0.309764079 0.313617003 0.328552276 0.33414891 0.323821021 0.032014447 0.035508071 0.022742455 0.045571859 0.04100175 0.043287805 0.051115975 0.042581957 0.035889995 0.037651374 0.03430155 0.034859613 0.044999697 0.048163342 0.026164804 CPA(18:0/0:0) 0.015910399 0.017101129 0.016712987 0.018521873 0.017768498 0.017595705 0.001942204 0.001435904 0.001333916 0.002722931 0.002104881 0.001615419 0.002212191 0.00238383 0.002357421 0.002709664 0.001903022 0.00154183 0.002782511 0.002411026 0.001375123 "PE-NMe(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z))" 0.026926284 0.027388169 0.024678568 0.024847342 0.02441245 0.023041211 0.001932992 0.002297116 0.002066703 0.00345516 0.002625118 0.003512642 0.006040272 0.002751588 0.003663385 0.003181547 0.003153835 0.005415775 0.003218357 0.003273367 0.00251001 Isorhamnetin 3-(6''-galloylglucoside) 0.14718825 0.147043029 0.142941426 0.138204729 0.14422613 0.139648314 0.007853185 0.017536203 0.015130945 0.020182446 0.01153465 0.019980219 0.034060934 0.01541952 0.01836677 0.021596663 0.032625798 0.021311724 0.019032132 0.02080044 0.010294569 Palmitoleamide 0.014378773 0.014491612 0.015086744 0.015599803 0.016556049 0.014964914 0.001538366 0.001488125 0.001530113 0.002157904 0.00188974 0.001908197 0.002090074 0.00158592 0.001781813 0.002244933 0.001803882 0.001628408 0.002194834 0.001965349 0.001320721 N-Acetyl-D-galactosaminyldiphosphoundecaprenol 0.100674853 0.097803481 0.102458414 0.105670495 0.106212356 0.104346973 0.006312781 0.006654375 0.008077804 0.014231227 0.025996806 0.013254945 0.017894579 0.014813377 0.021784086 0.020416568 0.025006756 0.018646293 0.024061542 0.010400098 0.010566634 O-Arachidonoyl Ethanolamine 0.023278902 0.023976402 0.023610325 0.0249875 0.020995854 0.022755196 0.001445169 0.001719702 0.001647525 0.003114416 0.004634827 0.00320129 0.004408593 0.003123852 0.003828369 0.003752531 0.004270438 0.005624864 0.005188992 0.002123457 0.001831413 "PS(20:3(5Z,8Z,11Z)/20:1(11Z))" 0.035076666 0.037751561 0.039178364 0.034734138 0.047125289 0.040825104 0.002644953 0.004888479 0.003782052 0.005269152 0.010136796 0.006721493 0.008228252 0.00607587 0.004313192 0.006421248 0.007737393 0.006591189 0.007969273 0.005849639 0.003521096 PG(16:0/0:0)[U] 0.023076941 0.023701101 0.033369296 0.038798105 0.04695849 0.045529911 0.001742447 0.001710559 0.002415406 0.003885742 0.004543179 0.002550708 0.006734784 0.005919205 0.009818758 0.007994005 0.005843336 0.008538845 0.013032479 0.005661126 0.006206512 PC(20:0/16:0) 4.549809409 4.546813688 4.539755069 4.555306451 4.651015485 4.565163443 0.462796647 0.497943078 0.332588473 0.776074647 0.532356394 0.519508976 0.466426823 0.449566259 0.469623978 0.632887105 0.402778573 0.570602162 0.560248135 0.62397884 0.277053644 "PI(18:3(9Z,12Z,15Z)/0:0)" 0.018551614 0.019572006 0.018502548 0.016069172 0.014710437 0.017415264 0.001083258 0.001631656 0.001690007 0.002569689 0.002457123 0.001897306 0.002583541 0.001678856 0.002524978 0.002217612 0.00188116 0.002335803 0.002121345 0.001554986 0.001256719 TG(8:0/8:0/8:0) 0.009320701 0.008365072 0.007503873 0.008204873 0.009252102 0.007440974 0.000435088 0.0006468 0.00037886 0.001134389 0.001463265 0.001221128 0.00132406 0.001142617 0.00149708 0.002159759 0.001378795 0.001221331 0.001966201 0.001348007 0.000934207 Staurosporine;STS 0.030715371 0.038334608 0.03489506 0.035079813 0.038991204 0.038623777 0.00382007 0.003659118 0.004168499 0.005293386 0.004376516 0.004770931 0.005198092 0.004282216 0.004244465 0.00549131 0.004369532 0.006677089 0.005545512 0.011650999 0.003388912 "TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/o-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 0.007513955 0.00601995 0.008101772 0.006850938 0.006109875 0.006819289 0.000506157 0.000434283 0.000696532 0.000914658 0.000724336 0.000953688 0.001360134 0.000920115 0.000869738 0.000693322 0.000861179 0.001435852 0.00106851 0.000748638 0.000537537 N(8)-Acetylspermidinium 0.0041727 0.003067069 0.003885961 0.003681486 0.003837109 0.004295336 0.000270198 0.000327943 0.000377107 0.000603873 0.000797979 0.000523483 0.000707527 0.00045879 0.00057599 0.000495556 0.000741728 0.001154842 0.000877873 0.000398533 0.000377326 "Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside" 0.663553909 0.67973355 0.660367943 0.663520195 0.685050042 0.665758863 0.034878976 0.080794494 0.06974734 0.094596938 0.054522427 0.09319761 0.158552868 0.073829769 0.086440277 0.098987952 0.151805083 0.098185586 0.087416184 0.095859344 0.048558361 PC(O-15:0/2:0)[U] 1.30409519 1.341436129 1.414631993 1.432980194 1.466091944 1.379032596 0.063458522 0.115042258 0.062589192 0.191324386 0.21232836 0.19972732 0.195716348 0.157786899 0.251387365 0.311317202 0.215122241 0.196515019 0.28107761 0.214439602 0.146925253 "PG(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)" 0.05660838 0.06015125 0.059341437 0.062043011 0.064319767 0.066192907 0.002877219 0.004554162 0.005069422 0.009886646 0.009456568 0.005387791 0.012004933 0.007112629 0.013590071 0.012106155 0.008798885 0.006397874 0.0176446 0.01011659 0.008862387 "PE(16:1(9Z)/22:4(7Z,10Z,13Z,16Z))" 0.649168022 0.611584198 0.687439708 0.646441731 0.618335825 0.630945063 0.071156794 0.046969721 0.062952426 0.091604481 0.079355284 0.084342325 0.079477257 0.053529173 0.071128447 0.079611828 0.125744648 0.114607449 0.09996818 0.07897203 0.049411119 NeuAcalpha2-3Galbeta-Cer(d18:1/18:0) 0.508263185 0.512638431 0.553474777 0.522935908 0.571076292 0.547850113 0.014008942 0.037978633 0.030112158 0.076090253 0.122614789 0.02320132 0.123368931 0.070709176 0.131296167 0.130910608 0.09622031 0.083132457 0.172825052 0.044561201 0.083556173 Uridine 5'-diphosphate 0.003616306 0.003488992 0.002592067 0.003438626 0.003510548 0.002948052 0.000159151 0.000300453 0.000287589 0.00035991 0.000301872 0.000369727 0.000712357 0.000312476 0.000464268 0.000456262 0.000500711 0.000916591 0.00046401 0.000358743 0.000279337 Tyr Leu Tyr 0.004577123 0.004061029 0.005057842 0.005192337 0.005399528 0.005685463 0.000247174 0.000198607 0.000317225 0.000802072 0.000645189 0.000518595 0.001299747 0.000851604 0.000730522 0.00043554 0.001055508 0.001463159 0.000854373 0.00071255 0.000949231 Vulgaxanthin II 0.007585607 0.007784662 0.008332402 0.007805522 0.007772574 0.007655501 0.000746476 0.000736524 0.000774053 0.001053454 0.000963909 0.001119515 0.001054482 0.000841975 0.000966834 0.00089139 0.000829824 0.001234879 0.001065214 0.001043768 0.000561975 PA(P-16:0/17:0) 0.04623451 0.047362936 0.047511538 0.047810234 0.047851393 0.045049936 0.004350337 0.004744667 0.003942784 0.006406006 0.005696449 0.007346428 0.007147004 0.005283575 0.005807594 0.006422986 0.005525465 0.006544118 0.006479165 0.006839111 0.00402639 PGF2alpha isopropyl ester 0.15915594 0.160313576 0.16826509 0.164911987 0.16561955 0.158249821 0.014260919 0.014599398 0.014547334 0.021381974 0.024065127 0.024156958 0.025785194 0.019666344 0.019506006 0.022731947 0.021364484 0.026940146 0.020655066 0.020742103 0.012470662 "PC(16:0/20:4), 1-palmitoyl-2-arachidonoyl-sn-glycero-3-phosphocholine, PAPC " 29.13081154 29.7929078 32.19061689 30.10108058 31.40917194 31.76330416 2.934244875 2.172137439 2.847075044 4.759665965 3.91243536 4.518429835 5.292226097 3.580349256 4.257015118 3.543837565 3.655593625 4.52851756 3.580850858 4.225052327 2.319310329 PA(O-16:0/0:0) 0.053992156 0.077644539 0.058687217 0.060585155 0.061680176 0.054727967 0.005062407 0.007630415 0.007470271 0.009459183 0.00880063 0.008895351 0.010278103 0.008239652 0.009665319 0.011301195 0.008844303 0.009427606 0.010628157 0.007355191 0.005634277 Gln His Asn 0.007261251 0.007005723 0.007255985 0.008918005 0.008038425 0.009446549 0.000624978 0.000482387 0.000755262 0.000919705 0.00122368 0.001356684 0.001556611 0.000657588 0.001171228 0.001149361 0.002093227 0.001736152 0.001474637 0.001218568 0.000641043 "PIP2(18:0/16:2(9Z,12Z))" 0.020576945 0.025953024 0.024081171 0.02321523 0.02779482 0.023157972 0.001946333 0.002187364 0.002243546 0.004306213 0.002724764 0.0033998 0.004023166 0.00252809 0.002996885 0.003033724 0.003121887 0.003713421 0.002817695 0.002727356 0.00185376 "PE(22:5(4Z,7Z,10Z,13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z))" 0.106447811 0.119598326 0.09609617 0.096151388 0.094980718 0.095448157 0.007096617 0.010953749 0.006614089 0.016654208 0.010955401 0.015123591 0.016157311 0.009694469 0.009141392 0.012215929 0.010631141 0.010119586 0.013657448 0.015442617 0.007541522 Oxidized glutathione 0.235123468 0.243073224 0.241323174 0.230485162 0.247715012 0.242094102 0.013869475 0.033470063 0.028265494 0.031440531 0.018817878 0.033865905 0.053892139 0.024201767 0.026647427 0.034794769 0.050725853 0.046319056 0.029275355 0.037015462 0.014947132 PA(P-16:0/15:0) 0.016675989 0.020400465 0.017844 0.017333734 0.018053261 0.016723244 0.001932958 0.00145827 0.002133968 0.002655434 0.002109841 0.002415339 0.003034595 0.001684858 0.002217204 0.001933713 0.002714333 0.002617734 0.002194001 0.002510301 0.001470795 N-stearoyl tyrosine 0.198080207 0.194858232 0.201143404 0.205688471 0.21546612 0.207134131 0.012067849 0.020526884 0.012363641 0.022981572 0.040373821 0.03549305 0.044975705 0.023380632 0.035230309 0.032365137 0.043796024 0.038818149 0.038762279 0.02471741 0.013540588 Isolauric acid 0.063455944 0.062382713 0.064196893 0.064074921 0.06185199 0.067213619 0.005109913 0.006117015 0.006262196 0.009827865 0.010744456 0.010279885 0.010859961 0.008450653 0.011462277 0.010933279 0.010337564 0.00905909 0.01174448 0.007835207 0.005374754 Isotridecanoic acid 0.021507659 0.008896629 0.021412893 0.022285419 0.007828232 0.009040561 0.001213124 0.001724896 0.001643477 0.003286165 0.004495504 0.002697603 0.0039929 0.00308405 0.003376705 0.003348081 0.003944494 0.002465327 0.004888861 0.002099595 0.001918557 Pinolenic Acid 0.011270414 0.00977931 0.011873255 0.011960556 0.008006886 0.010215294 0.000987078 0.000894592 0.000815698 0.001232364 0.001619593 0.001401051 0.0015512 0.001158991 0.001632904 0.001634122 0.001366023 0.001543484 0.001450994 0.001163032 0.000657964 Lys Ser Val 0.074819787 0.07226079 0.070049931 0.066425659 0.060425102 0.06341109 0.007373743 0.006745509 0.006279157 0.009730225 0.009439065 0.009355255 0.010547766 0.008089572 0.008410556 0.009149965 0.008489228 0.008869668 0.008954166 0.008487286 0.005171075 "PG(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 0.328010461 0.326726171 0.335523006 0.339332367 0.350846295 0.336373845 0.029871409 0.029978761 0.029297374 0.054229705 0.04397539 0.052641369 0.045834335 0.041006415 0.037449759 0.042916747 0.042710852 0.041568127 0.046824996 0.058555209 0.027567564 N-stearoyl arginine 0.058303802 0.056848665 0.059411744 0.060092293 0.062363975 0.061201289 0.003565329 0.006075409 0.003536529 0.006622569 0.0117997 0.010587975 0.013099365 0.006758332 0.010498101 0.009562737 0.012897101 0.011321538 0.011283471 0.007361503 0.003911096 Ribose-1-arsenate 0.014303934 0.016653021 0.012602585 0.013188432 0.013435756 0.011701343 0.0010719 0.000983829 0.001412042 0.001580501 0.00148529 0.001793413 0.002103963 0.001396217 0.001610349 0.001848154 0.001928648 0.002496356 0.001742969 0.001634805 0.001055635 "PA(20:2(11Z,14Z)/20:4(8Z,11Z,14Z,17Z))" 0.06495484 0.063738084 0.056118747 0.063041319 0.064382417 0.061373069 0.006374838 0.007132451 0.006708139 0.008024166 0.008150009 0.009605161 0.009931822 0.006928458 0.007145928 0.008114195 0.008650683 0.011129713 0.008983021 0.008864512 0.006031232 "PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z))" 0.338454516 0.316831323 0.364344646 0.340595621 0.354233139 0.313310627 0.022743605 0.019122549 0.031513259 0.055048986 0.058581508 0.057436027 0.052698958 0.057584432 0.055126935 0.05881288 0.051474028 0.047246805 0.054470866 0.045589857 0.021459976 TG(18:0/14:1(9Z)/18:0) 0.028603278 0.033593712 0.031093599 0.026859167 0.021939171 0.023176391 0.002735099 0.001320366 0.000927575 0.002342586 0.001045855 0.001014892 0.002576019 0.001119186 0.002020918 0.00141258 0.001266393 0.002211642 0.002413423 0.001864248 0.000977712 Trp Ser Ser 0.006818759 0.006676635 0.005157942 0.005740078 0.00554148 0.005853959 0.000469188 0.000500155 0.00042963 0.000683136 0.000833311 0.000704379 0.000837148 0.000733866 0.000742242 0.000795035 0.000804945 0.001283111 0.000893372 0.0005192 0.000383803 Filicin;Filixic acid BBB 0.018996111 0.018549139 0.019269542 0.01552853 0.01984825 0.016358707 0.001128075 0.001708694 0.001542204 0.002205818 0.003610027 0.001172444 0.004961109 0.001439554 0.001739416 0.003742114 0.002684738 0.004266165 0.003900895 0.001221762 0.001727561 "PIP(20:3(8Z,11Z,14Z)/16:0)" 0.018873405 0.017302532 0.017235761 0.017063597 0.016222799 0.016565387 0.001444113 0.001301146 0.001743181 0.002445625 0.003008052 0.001841486 0.001828366 0.001465814 0.002359013 0.00295706 0.002159959 0.001824228 0.002464 0.001923011 0.001635195 Gln Val Lys 0.063746763 0.065630271 0.060408867 0.056451442 0.056797135 0.058732226 0.00631496 0.006102252 0.005666392 0.008628315 0.008057471 0.007859784 0.009130973 0.007016137 0.007279242 0.007364292 0.007091589 0.007026116 0.007777744 0.007464457 0.004377232 "PG(20:4(5Z,8Z,11Z,14Z)/0:0)" 0.018604158 0.020614231 0.024066983 0.030123108 0.03832542 0.039008218 0.001155446 0.00155375 0.002157016 0.003921988 0.00468707 0.002239282 0.006934794 0.003442448 0.005897022 0.005162316 0.006636674 0.009658615 0.008990208 0.002463897 0.004340354 Coproporphyrin IV 0.026231271 0.026268913 0.027956726 0.026467578 0.027255416 0.027591497 0.002966559 0.002919162 0.002606894 0.003579483 0.004182452 0.003942723 0.003776668 0.00317849 0.002983081 0.002411456 0.004581375 0.003905712 0.003589082 0.003957666 0.002203029 Valyl-Arginine 0.008033355 0.007235609 0.007526345 0.008341265 0.007537824 0.00829371 0.000543965 0.000776402 0.000697403 0.001120828 0.001357043 0.001366598 0.001499845 0.001076915 0.001080659 0.001177819 0.001418402 0.001492203 0.001368341 0.000912636 0.000584218 TyrMe-Met-OH 0.008211055 0.007687391 0.007630002 0.007219896 0.007027562 0.006599816 0.000693964 0.000645132 0.000517492 0.000966331 0.000911864 0.000997174 0.001120604 0.000803979 0.00104071 0.000919833 0.000984602 0.001427508 0.000834084 0.000837241 0.000491575 Estradiol acetate 0.056268039 0.058786188 0.062526263 0.107719892 0.138216589 0.138343853 0.004258547 0.004847333 0.00461809 0.006731845 0.008762438 0.007867406 0.011621712 0.009249374 0.010967351 0.014142404 0.013565333 0.021648812 0.018000107 0.0117025 0.01008738 Val Leu Phe 0.018576954 0.018723365 0.020179835 0.023806334 0.027650676 0.027935011 0.001107557 0.001137984 0.001608775 0.002340076 0.00326486 0.003098673 0.004041216 0.002504204 0.00246365 0.002322149 0.004010124 0.004574265 0.003768836 0.00250981 0.002082751 PS(8:0/8:0) 0.026514684 0.024469998 0.021923978 0.024904687 0.025676941 0.021150749 0.001710389 0.001706928 0.001760557 0.002865069 0.00398662 0.003033898 0.003448066 0.002299801 0.004061046 0.004411007 0.004861224 0.003052595 0.0044483 0.00278527 0.002657761 N-palmitoyl glutamine 0.011971366 0.012862825 0.013005757 0.012603274 0.015233741 0.012949408 0.000849056 0.000791849 0.001553185 0.001619378 0.002717512 0.001797924 0.003067612 0.001571152 0.00180653 0.001732051 0.002612293 0.002777712 0.002574508 0.001436956 0.001056645 Cyclic AMP 0.006133104 0.006622042 0.005974857 0.005591983 0.005531874 0.00580067 0.000549572 0.000569537 0.000727335 0.000706491 0.000908825 0.000930714 0.001321564 0.000595173 0.000606332 0.001014665 0.001366295 0.001195487 0.00091837 0.000988671 0.000479963 Cytidine monophosphate N-acetylneuraminic acid 0.275100943 0.294790313 0.287054759 0.275873193 0.292988047 0.286359447 0.017820657 0.034648702 0.031789133 0.042854604 0.025604654 0.042898378 0.056559983 0.033004329 0.038570385 0.033608974 0.049482173 0.040568863 0.038273277 0.039850809 0.024520442 Pantetheine 4'-phosphate 0.075954691 0.062674743 0.059585656 0.061001351 0.065366789 0.060152768 0.001383398 0.00427416 0.005093712 0.008675954 0.010115782 0.00342289 0.01382237 0.010174206 0.007889889 0.004655085 0.013443604 0.007734381 0.016141488 0.007267372 0.009459963 "PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:0)" 15.13561827 15.27489411 15.57810087 15.93345226 16.24211809 15.827998 1.266383369 1.358099341 1.541211881 2.270752818 2.054762977 2.204978693 2.214120824 1.787245118 2.091865872 2.193541833 2.009124833 2.123421589 1.966237057 1.794022941 1.318326587 PIP3(16:0/18:1(9Z)) 0.024618419 0.02206234 0.023382495 0.022669775 0.019655962 0.02105841 0.002235273 0.00220529 0.002413217 0.003071202 0.002930033 0.002889941 0.003547874 0.002343272 0.002583296 0.002681563 0.0029758 0.002954188 0.002713987 0.002583005 0.001918216 "PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 0.115359121 0.108045092 0.123278623 0.102482905 0.117438571 0.110976954 0.008184139 0.006065315 0.011271339 0.020778151 0.019474312 0.017052213 0.015203777 0.019175348 0.018449083 0.018135663 0.014778059 0.013285571 0.018901767 0.014891709 0.008083892 "PC(19:3(10Z,13Z,16Z)/0:0)" 0.125836373 0.130489327 0.154423234 0.149685767 0.163957059 0.16897165 0.005887546 0.011519214 0.005903138 0.020501895 0.026659131 0.020331845 0.021478116 0.016206314 0.030228123 0.035997957 0.025541355 0.019918503 0.033865719 0.0209118 0.017881156 Congmunoside XIV 0.010973922 0.013340876 0.01279358 0.014113194 0.012587492 0.01343361 0.000582123 0.000963944 0.001017112 0.00148573 0.002172725 0.001213468 0.001927013 0.001563114 0.002143438 0.001912136 0.001654036 0.002152833 0.002108804 0.001015474 0.001265485 "PS(22:4(7Z,10Z,13Z,16Z)/17:2(9Z,12Z))" 0.195442469 0.193699387 0.194488492 0.202149506 0.206408271 0.195759274 0.01516448 0.016386539 0.019273355 0.033930879 0.034698236 0.027406809 0.02595304 0.03030426 0.031440997 0.035462484 0.025631349 0.021868851 0.030939484 0.023892024 0.013631677 PC(O-12:0/2:0)[U] 0.331813912 0.338608022 0.345264264 0.369696858 0.379521949 0.371052044 0.018158687 0.024050535 0.034648279 0.040988733 0.06247398 0.021908627 0.056105667 0.044793648 0.071996474 0.082221471 0.070559426 0.055543055 0.082477604 0.0373722 0.048696564 "ent-Cassa-12,15-dien-2beta-ol" 0.118286299 0.120197134 0.124651306 0.124558583 0.128322053 0.130486787 0.007124728 0.00927944 0.00990331 0.016885199 0.026164848 0.016123817 0.019964268 0.016268533 0.018771458 0.020694805 0.022808734 0.033569391 0.026193167 0.011729916 0.012878343 "Octadeca-8,10,12-triynoic acid" 0.043308134 0.041292926 0.043488633 0.043481311 0.042900332 0.043813314 0.002787061 0.00387106 0.003361467 0.00611747 0.007533931 0.007610104 0.007764689 0.005598738 0.005911431 0.006511025 0.007955445 0.006122601 0.007672717 0.005132013 0.002945264 Phenylephrine 3-O-glucuronide 0.033235622 0.034822493 0.034170446 0.036048647 0.039705816 0.042167895 0.007244673 0.003446419 0.003388213 0.005731904 0.004480475 0.004357951 0.005275921 0.003834009 0.00403471 0.005140964 0.004498062 0.004866177 0.005623545 0.005241138 0.003090153 "TG(20:5(5Z,8Z,11Z,14Z,17Z)/15:0/20:5(5Z,8Z,11Z,14Z,17Z))" 0.013173843 0.012166783 0.011591704 0.009344223 0.008666679 0.012044691 0.001836196 0.000881555 0.000755879 0.001145534 0.0009626 0.001101023 0.001519335 0.000957547 0.000915317 0.000821279 0.00083113 0.001635306 0.001245897 0.001318219 0.000618737 Lys Glu Thr 0.014358588 0.013913907 0.012743961 0.012273694 0.012317469 0.012848991 0.001584936 0.001392738 0.001392465 0.001947592 0.001429086 0.002108288 0.001766397 0.001264406 0.001438172 0.001524343 0.001510096 0.001854595 0.001552705 0.002014027 0.000951248 Glu Gln Val 0.01007471 0.010927063 0.009801502 0.011823809 0.011054665 0.009009078 0.001412465 0.00119379 0.001143436 0.001510741 0.000840419 0.001700482 0.001583494 0.00126768 0.000958236 0.001152362 0.001231936 0.001480429 0.001673542 0.001919997 0.000968459 "hexadeca-7,11-dien-1-ol" 0.023950158 0.021164289 0.017650221 0.019952409 0.019185714 0.017017437 0.002270187 0.001978099 0.002257026 0.002853273 0.002402485 0.002741985 0.00283161 0.00210989 0.002375215 0.002652079 0.002717378 0.002524869 0.002526071 0.002836155 0.001695926 L-Tyrosine 0.072131738 0.076267507 0.077090104 0.068792418 0.080631643 0.076448985 0.006645758 0.00649328 0.009745336 0.011405272 0.008293927 0.015948346 0.009784075 0.007857542 0.008553838 0.010024696 0.013759551 0.012709394 0.009652052 0.009351307 0.006826865 PG(P-20:0/14:1(9Z)) 0.017636436 0.019095144 0.01904881 0.017547198 0.021566885 0.019452593 0.003003779 0.002040302 0.002064829 0.002946518 0.002423752 0.002745189 0.002569505 0.002010197 0.002383264 0.002241124 0.002526223 0.00257179 0.002699899 0.002536904 0.001559788 N-Acetylaspartylglutamic acid 0.014223216 0.015040824 0.01250067 0.01337382 0.013667127 0.013133524 0.001718887 0.001613157 0.001495885 0.002261367 0.001471943 0.002071193 0.002153292 0.001563482 0.001483345 0.001457294 0.001511405 0.002113595 0.001519416 0.002195309 0.001192419 "PA(17:2(9Z,12Z)/12:0)" 0.016097947 0.013356937 0.015304284 0.013726124 0.015587539 0.014033814 0.001500257 0.001578417 0.002051464 0.002615125 0.001248153 0.002161438 0.002290528 0.001599778 0.001867301 0.001486476 0.001782373 0.002739277 0.001830174 0.001932355 0.001446954 "MG(0:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)" 0.096345793 0.098156802 0.092806224 0.094994537 0.096445967 0.092812391 0.01349616 0.011339834 0.011263182 0.015565345 0.009779452 0.017816392 0.013379974 0.010415322 0.009050753 0.008908879 0.01172021 0.014346303 0.010307923 0.01559748 0.007237943 Janthitrem F 0.024835681 0.025034239 0.024873759 0.026212477 0.027153118 0.025121723 0.001171676 0.002974128 0.004661945 0.001049897 0.005256782 0.004359201 0.001329686 0.0037325 0.002370039 0.003121522 0.003880187 0.002530074 0.001637805 0.002270549 0.00296184 SM(d17:1/26:1) 0.008755672 0.008689618 0.009588482 0.008516947 0.008143195 0.0066427 0.001261001 0.000523164 0.000495356 0.000796635 0.000537255 0.000585955 0.001058335 0.000531525 0.000806197 0.00059234 0.000519834 0.000901814 0.000949189 0.000669567 0.000492699 PC(16:1(9Z)/14:1(9Z)) 0.016903628 0.018073712 0.017369696 0.015824574 0.017992419 0.018010536 0.001548919 0.002200175 0.002710806 0.001941358 0.003228325 0.002513359 0.001928952 0.00290092 0.001924829 0.00328369 0.004327773 0.001454335 0.001871292 0.001294257 0.002722903 PS(18:0/15:0) 0.05709495 0.053157945 0.050368035 0.052706286 0.057420254 0.058076907 0.006133468 0.003630679 0.006213968 0.007785489 0.005692143 0.007685698 0.006933983 0.005502452 0.005155057 0.006585829 0.006302474 0.007233098 0.005850913 0.006026585 0.004103593 Octadecyl fumarate 0.035996562 0.034510649 0.036179559 0.036229366 0.033167328 0.032019731 0.004306018 0.002259986 0.002318493 0.003172367 0.003089789 0.003002721 0.003298924 0.002626811 0.002291655 0.002817886 0.002701217 0.002948367 0.003010829 0.00395358 0.002075229 Ganglioside GM3 (d18:1/16:0) 0.011426623 0.011964126 0.012100669 0.012719705 0.012091513 0.012306639 0.001866217 0.001073045 0.001353886 0.001624424 0.001255098 0.001434442 0.002441883 0.001282716 0.001662723 0.001577098 0.001462601 0.001874775 0.0015875 0.001671937 0.000973974 PE(18:0/14:1(9Z)) 0.010195796 0.011473063 0.010668076 0.010094596 0.010122396 0.009034311 0.00135369 0.000978321 0.001040813 0.001441087 0.001245643 0.001295155 0.001376125 0.001157045 0.001225481 0.001471252 0.001392565 0.001992417 0.001366374 0.001374131 0.000860485 Panaxynol linoleate 0.009842711 0.010735591 0.009931227 0.009014137 0.009830661 0.011105418 0.001542992 0.001134156 0.001225232 0.001566382 0.001212001 0.001746754 0.001520994 0.00121187 0.001298485 0.001322387 0.001162898 0.00121994 0.001353567 0.001656271 0.001043904 "PE(18:4(6Z,9Z,12Z,15Z)/20:4(8Z,11Z,14Z,17Z))" 0.104631208 0.104225533 0.100917964 0.102202202 0.101024407 0.10795234 0.014698506 0.005894479 0.011337502 0.014195491 0.011044741 0.014000014 0.012334105 0.007118585 0.009054959 0.009433068 0.014050711 0.012476178 0.00921892 0.011670175 0.007474848 PI(12:0/13:0) 0.013501631 0.014143688 0.011569961 0.013256982 0.015374253 0.013599317 0.002230719 0.001704369 0.002523971 0.000710874 0.002898168 0.004259792 0.000653197 0.001340786 0.001977035 0.003519072 0.001915262 0.001579196 0.001016008 0.001356832 0.000801807 Moroctic acid 0.006709806 0.006796175 0.005689624 0.0068835 0.006646715 0.006655798 0.00041448 0.000434132 0.000950178 0.00114908 0.000669778 0.00128245 0.001038706 0.000622287 0.00107301 0.000871279 0.001212781 0.002285716 0.000889396 0.00129994 0.000370502 CL(8:0/8:0/i-13:0/i-14:0) 0.04500569 0.043806066 0.041972424 0.036834511 0.039526464 0.04532426 0.004759407 0.003414976 0.003370442 0.006242419 0.003593976 0.005485209 0.00532369 0.003831455 0.005154437 0.00442197 0.003965947 0.006238385 0.003907919 0.006528922 0.002702611 DL-Propargylglycine 0.007286333 0.007871962 0.00771703 0.007798022 0.008632907 0.009238257 0.000537755 0.00088529 0.000706831 0.000535243 0.002171393 0.001714753 0.000883773 0.001189609 0.001128291 0.000773166 0.001156142 0.000731315 0.000751866 0.000972584 0.00099658 Hexacosanoyl-CoA 0.006618688 0.005859874 0.006651732 0.006805892 0.006288739 0.006529047 0.000570879 0.000735562 0.000819922 0.000876896 0.000826367 0.000941076 0.00119581 0.000652541 0.000742343 0.000908457 0.000786389 0.000812114 0.001036075 0.000815431 0.000672529 Palmyramide A 0.011433878 0.010921389 0.011623877 0.012040758 0.011175518 0.012589206 0.000813322 0.002009344 0.001664619 0.000758325 0.001771642 0.001519122 0.000987275 0.001185745 0.001799934 0.001825006 0.00109268 0.000368181 0.001069315 0.001370358 0.001013342 Pitheduloside A 0.266790176 0.273113997 0.276834721 0.284600621 0.292716733 0.282432225 0.02670183 0.024877427 0.037916967 0.04049005 0.037308443 0.035706929 0.042056812 0.030843237 0.034668124 0.040508484 0.039374233 0.037201102 0.039516376 0.035792409 0.023638888 Asn Asn Pro 0.022583559 0.02441738 0.020360865 0.02296145 0.022417519 0.020832135 0.003701278 0.002355553 0.002189524 0.003216014 0.002100477 0.00325892 0.003007893 0.002444955 0.002354369 0.002433395 0.00219775 0.002909355 0.002160192 0.003262581 0.001466574 "PE(18:3(6Z,9Z,12Z)/P-18:0)" 0.023724695 0.024835381 0.021202056 0.020056896 0.01900398 0.022061299 0.001803731 0.001443918 0.002669587 0.004251589 0.002184669 0.003036262 0.003618769 0.001968703 0.002570835 0.001983114 0.002353021 0.002202629 0.002557374 0.002941451 0.001142303 "Cyclic di-3',5'-adenylate;Cyclic di-AMP" 0.010198598 0.009834711 0.010007236 0.009707342 0.010165852 0.008846691 0.000881668 0.001339653 0.001349076 0.001343138 0.001263974 0.001403835 0.001363987 0.000925376 0.001069875 0.001134166 0.001875042 0.00156915 0.001254032 0.001547705 0.000661622 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name RT m/z Adduct PPM.Error Molecular.Weight Formula Kegg HMDB LipidMaps Metlin PubChem "PS(22:4(7Z,10Z,13Z,16Z)/0:0)" 6.29 596.2919 M+Na 7 573.306672 C28H48NO9P LMGP03050014 78841 Phe-Phe-OH 8.56 443.1255 M+Na 10 420.13214 C23H20N2O6 65009 fumarylacetic acid 0.4 159.0291 M+H 2 158.02152 C6H6O5 45910 Val Val Gln 6.55 345.2101 M+H 9 344.20597 C15H28N4O5 15756 Asn Asn Ala 7.29 340.1218 M+Na 3 317.13353 C11H19N5O6 17015 PI-Cer(t20:0/22:0(2OH)) 8.57 948.6507 M+Na 0 925.661933 C48H96NO13P LMSP03030045 103174 Cortisol 4.07 363.2159 M+H 2 362.2093241 C21H30O5 C00735 HMDB0000063 LMST02030001 272 657311 Gln Ala Arg 7.9 374.2145 M+H 0 373.20737 C14H27N7O5 16387 Norlithocholic acid 7.28 363.2897 M+H 1 362.282095 C23H38O3 LMST04060023 Asn His Tyr 5.64 455.1677 M+Na 6 432.17573 C19H24N6O6 16158 "PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 7.29 645.3007 M+H 4 644.296168 C31H49O12P LMGP06050012 81177 "PI(22:0/20:2(11Z,14Z))" 8.57 947.6507 M+H 8 946.651034 C51H95O13P LMGP06010686 80708 TyrMe-Leu-OH 5.64 453.1673 M+Na 9 430.174 C22H26N2O7 65240 Phe His Glu 5.64 454.1704 M+Na 2 431.18048 C20H25N5O6 15825 "PA(12:0/18:3(6Z,9Z,12Z))" 8.55 637.3892 M+Na 9 614.394759 C33H59O8P LMGP10010052 81218 "CL(8:0/8:0/8:0/18:2(9Z,11Z))" 7.42 1063.5934 M+Na 7 1040.596626 C51H94O17P2 HMDB0116817 131823426 corticosterone 6.92 347.2237 M+H 6 346.2144094 C21H30O4 C02140 HMDB0001547 LMST02030186 6314 5753 Isotridecenoic acid 8.13 213.1852 M+H 1 212.17763 C13H24O2 LMFA01030045 34734 Ganglioside GM3 (d18:1/12:0) 6.29 1119.6357 M+Na 4 1096.650558 C53H96N2O21 HMDB0004842 7101 20057283 MIPC(d18:0/16:0(2OH)) 7.43 982.5806 M+Na 3 959.594643 C46H90NO17P LMSP03030054 103183 "PI(22:4(7Z,10Z,13Z,16Z)/0:0)" 8.07 671.3145 M+Na 3 648.327469 C31H53O12P LMGP06050013 81178 Isochapelieric acid methyl ester 5.63 437.1942 M+H 4 436.188591 C26H28O6 LMPK12100080 48440 Tyr Gln Gln 5.63 438.1972 M+H 3 437.19105 C19H27N5O7 20796 CL(8:0/8:0/8:0/a-13:0) 7.43 997.5434 M+Na 5 974.5496754 C46H88O17P2 HMDB0116803 131823412 "PC(O-18:2(9Z,12Z)/0:0)[U]" 7.43 506.361 M+H 1 505.3532249 C26H52NO6P 40378 PIM1(17:0/18:0) 8.57 1015.6411 M+H 8 1014.625608 C50H95O18P LMGP15010012 Trihexosylceramide (d18:1/18:0) 7.42 1074.6955 M+Na 4 1051.701865 C54H101NO18 HMDB0004880 7137 14215292 Isorhamnetin 6.78 317.0637 M+H 6 316.0583027 C16H12O7 C10084 HMDB0002655 LMPK12110002 3445 5281654 N-arachidonoyl isoleucine 4.35 418.3302 M+H 3 417.324294 C26H43NO3 LMFA08020111 75493 "CL(8:0/8:0/11:0/18:2(9Z,11Z))" 7.42 1105.6393 M+Na 6 1082.643576 C54H100O17P2 HMDB0116884 131823493 enantio-PAF C-16 7.43 524.3715 M+H 1 523.3637704 C26H54NO7P 43413 Arg Gly His 7.88 369.199 M+H 1 368.19205 C14H24N8O4 16476 "LysoPE(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z))" 6.3 576.3044 M+Na 3 553.3168394 C29H48NO7P HMDB0011499 LMGP02050063 62287 53480948 Arg Ser Ser 8.52 371.1626 M+Na 7 348.17573 C12H24N6O6 17369 "PE(20:3(5Z,8Z,11Z)/14:0)" 9.8 714.505 M+H 3 713.4995548 C39H72NO8P HMDB0009316 60712 53479742 PE(16:0/18:1(9Z))-15-isoLG lactam 7.42 1050.7385 M+H 2 1049.729618 C59H104NO12P LMGP00000060 75592 NeuAcalpha2-3Galbeta-Cer(d18:1/20:0) 7.42 1047.7342 M+H 4 1046.722939 C55H102N2O16 LMSP0601AA03 56049 Neuromedin B (4-10) 8.57 848.3841 M+H 4 847.3799284 C40H53N11O8S HMDB0013017 53481578 Retinol 6.78 287.2368 M+H 0 286.2296656 C20H30O C17276 HMDB0000305 LMPR01090001 215 445354 Stearoylcarnitine 6.32 450.3571 M+Na 4 427.3661591 C25H49NO4 HMDB0000848 LMFA07070008 5811 6426855 MIPC(d18:0/20:0(2OH)) 6.68 1016.6545 M+H 10 1015.657243 C50H98NO17P LMSP03030056 103185 "PC(20:3(8Z,11Z,14Z)/0:0)" 6.55 546.3537 M+H 3 545.3481395 C28H52NO7P HMDB0010394 LMGP01050133 76575 52924055 O-Arachidonoyl Glycidol 6.79 361.2745 M+H 2 360.26645 C23H36O3 44872 Phe Ser Trp 5.63 439.199 M+H 3 438.19032 C23H26N4O5 16810 Estrane;19-Norandrostane 8.56 247.2423 M+H 1 246.23475 C18H30 C19641 57807 Leu Leu Thr 9.1 368.2165 M+Na 3 345.22637 C16H31N3O5 15718 Ptaerochromenol 0.33 297.0713 M+Na 7 274.08412 C15H14O5 C09029 67364 441980 DG(P-14:0/18:1(9Z)) 9.79 573.4866 M+Na 2 550.496111 C35H66O4 C13864 LMGL02040001 4697 5282285 "PA(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z))" 8.57 711.4052 M+Na 8 688.4104059 C39H61O8P HMDB0115038 LMGP10010439 81605 52929032 xi-Pinol 8.56 153.127 M+H 3 152.1201151 C10H16O HMDB0038251 92976 101153 "PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z))" 9.58 758.4701 M+H 7 757.4682547 C43H68NO8P HMDB0009459 LMGP02010977 60855 52924678 "PG(22:4(7Z,10Z,13Z,16Z)/0:0)" 6.31 583.2963 M+Na 8 560.311423 C28H49O9P LMGP04050017 80005 "ent-2alpha,3alpha-Dihydroxyisokaurene" 8.57 327.2275 M+Na 6 304.2402 C20H32O2 C21831 Palmitoleic Acid ethyl ester 8.55 283.2631 M+H 0 282.25588 C18H34O2 45010 "PI(20:4(5Z,8Z,11Z,14Z)/0:0)" 6.79 621.2992 M+H 7 620.296168 C29H49O12P LMGP06050006 46748 Omega-Carboxy-trinor-leukotriene B4 8.58 339.1831 M+H 9 338.1729386 C18H26O6 HMDB0013032 53481589 Pro Gln Pro 8.58 341.1792 M+H 8 340.17467 C15H24N4O5 17361 Leu Ala His 8.48 362.1785 M+Na 4 339.19065 C15H25N5O4 16975 PE(P-16:0/14:1(9Z)) 8.89 646.4846 M+H 6 645.47334 C35H68NO7P HMDB0011336 LMGP02030010 62148 52925043 Ser Leu Lys 9.1 369.2111 M+Na 1 346.22162 C15H30N4O5 15955 NeuAcalpha2-3Galbeta-Cer(d18:1/16:0) 6.68 1013.6511 M+Na 2 990.660339 C51H94N2O16 LMSP0601AA01 56047 His-Nap-OH 8.57 475.1571 M+H 9 474.15393 C25H22N4O6 65326 "PI(22:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 6.67 989.612 M+Na 3 966.619734 C53H91O13P LMGP06010953 80975 PC(O-14:0/2:0)[U] 6.69 496.3402 M+H 1 495.3324895 C24H50NO7P 40049 "MGDG-O(16:3(7Z,10Z,13Z))" 6.69 783.4583 M+Na 9 760.476166 C43H68O11 LMGL05010027 75585 Phe His Arg 6.69 459.2491 M+H 6 458.239 C21H30N8O4 15776 Tumonoic Acid I 6.69 498.3454 M+H 6 497.33525 C27H47NO7 65437 Lys Lys Tyr 6.69 460.252 M+Na 2 437.26382 C21H35N5O5 15981 "PC(O-16:2(9E,10E)/0:0)[U]" 6.68 478.33 M+H 2 477.3219248 C24H48NO6P 40371 Polyporusterone A 6.68 479.3335 M+H 7 478.3294392 C28H46O6 HMDB0038495 93173 85041613 Docosanamide 9.66 340.3567 M+H 2 339.3501151 C22H45NO HMDB0000583 LMFA08010020 5565 76468 PA(22:1(11Z)/0:0) 6.69 515.3122 M+Na 3 492.3215909 C25H49O7P HMDB0062304 LMGP10050029 82348 52929762 Arg Trp Val 5.64 460.2677 M+H 2 459.2594 C22H33N7O4 15690 "PC(18:3(6Z,9Z,12Z)/0:0)[U]" 6.69 518.3214 M+H 5 517.3168394 C26H48NO7P 40303 Succinic acid semialdehyde 0.34 103.0394 M+H 4 102.0316941 C4H6O3 C00232 HMDB0001259 LMFA06000118 275 1112 PIM1(18:1(9Z)/18:1(9Z)) 6.68 1047.6038 M+Na 5 1024.609958 C51H93O18P LMGP15010025 SM(d16:1/18:1) 9.69 723.538 M+Na 4 700.551926 C39H77N2O6P LMSP03010040 83741 Leukotriene D4 methyl ester 6.27 533.2652 M+Na 1 510.27636 C26H42N2O6S 45049 Ethyl 2-furanacrylate 5.6 167.0707 M+H 3 166.0629942 C9H10O3 HMDB0041611 95984 1550909 CL(8:0/10:0/10:0/a-13:0) 6.69 1031.6274 M+H 8 1030.612276 C50H96O17P2 HMDB0117432 131824041 Gln Asp Phe 5.58 409.1752 M+H 8 408.1645 C18H24N4O7 15905 Tyr Lys Gly 6.29 367.1945 M+H 8 366.19032 C17H26N4O5 16708 Marmesin rhamnoside 12.16 393.1568 M+H 6 392.1471177 C20H24O8 HMDB0039564 94123 131752678 L-Carnitine 0.36 162.1132 M+H 5 161.1051934 C7H15NO3 C00318 HMDB0000062 52 10917 "PA(20:4(5Z,8Z,11Z,14Z)e/2:0)" 7.44 487.2801 M+H 4 486.2746402 C25H43O7P HMDB0011156 62007 53480670 "PIP(18:3(6Z,9Z,12Z)/18:1(11Z))" 9.66 1035.5177 M+Na 0 1012.528939 C48H86O18P2 HMDB0009994 61375 131750502 Trp Gln Lys 6.69 461.2534 M+H 6 460.24342 C22H32N6O5 16113 "PI(19:0/20:5(5Z,8Z,11Z,14Z,17Z))" 9.66 921.5389 M+Na 8 898.557134 C48H83O13P LMGP06010441 80463 Tyr Val Ile 5.63 416.2146 M+Na 3 393.22637 C20H31N3O5 15790 Glu Met Cys 12.2 404.0958 M+Na 10 381.10283 C13H23N3O6S2 18003 TG(18:0/20:3n6/18:0) 10.47 913.8155 M+H 7 912.8145912 C59H108O6 HMDB0045154 131756159 NeuAcalpha2-3Galbeta-Cer(d18:1/24:1(15Z)) 11.66 1101.7683 M+H 8 1100.769889 C59H108N2O16 LMSP0601AA07 56053 Spermine 4.27 203.2243 M+H 6 202.2157469 C10H26N4 C00750 HMDB0001256 255 1103 Tyr His Gln 12.17 447.2001 M+H 3 446.19138 C20H26N6O6 15736 Safingol ( L-threo-sphinganine) 5.54 302.305 M+H 1 301.298079 C18H39NO2 LMSP01080055 53955 Congmunoside XV 7.42 1143.5633 M+Na 7 1120.566554 C54H88O24 HMDB0039881 94427 131752743 Isoglobotriaose 8.04 525.1809 M+Na 4 502.1897704 C19H34O15 HMDB0006598 58481 53477863 MIPC(d18:0/24:0(2OH)) 7.43 1072.719 M+H 8 1071.719843 C54H106NO17P LMSP03030058 103187 Phe Met Arg 6.83 475.2132 M+Na 8 452.22057 C20H32N6O4S 16215 "Ethyl (2E,4E,7Z)-Decatrienoate" 4.88 195.1377 M+H 1 194.1306798 C12H18O2 HMDB0035375 90672 71587096 Isorhamnetin 3-rutinoside 4'-rhamnoside 12.02 771.2412 M+H 9 770.2269438 C34H42O20 HMDB0037748 92571 73822546 Ganglioside GA2 (d18:1/24:1(15Z)) 9.7 1197.8067 M+Na 9 1174.806665 C62H114N2O18 HMDB0004894 7151 22833619 PC(O-18:1(9E)/0:0)[S] 7.02 508.3755 M+H 1 507.368875 C26H54NO6P 40373 PC(15:0/0:0)[S] 6.32 482.3235 M+H 1 481.3168394 C23H48NO7P 40283 PC(2:0/2:0)[S] 12.19 364.115 M+Na 5 341.1239533 C12H24NO8P 39734 "PGP(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z))" 6.68 927.5219 M+H 8 926.5074166 C48H80O13P2 HMDB0116476 131823131 PC(O-18:0/O-2:1(1E)) 7.73 536.4065 M+H 2 535.4001751 C28H58NO6P 40228 PE(20:1(11Z)/0:0) 7.52 508.3433 M+H 7 507.3324895 C25H50NO7P HMDB0011512 LMGP02050020 77686 52925139 Trihexosylceramide (d18:1/12:0) 7.38 990.5974 M+Na 0 967.607965 C48H89NO18 HMDB0004877 7134 53477785 Ethyl 3-iodo-2E-acrylate 11.67 226.9522 M+H 0 225.945003 C5H7IO2 LMFA01090138 96865 Lys-His-OH 12.16 392.1557 M+H 2 391.14918 C17H21N5O6 65209 "PE(20:4(5Z,8Z,11Z,14Z)/0:0)" 6.3 524.2742 M+Na 1 501.2855393 C25H44NO7P HMDB0011517 LMGP02050009 46715 42607465 "PIM1(18:2(9Z,12Z)/18:1(9Z))" 6.68 1045.5847 M+Na 1 1022.594308 C51H91O18P LMGP15010031 Phosphonoacetaldehyde;2-Phosphonoacetaldehyde;2-Oxoethylphosphonate 6.71 125.0005 M+H 5 123.99255 C2H5O4P C03167 63575 490 Trp Ser Asn 12.17 406.1718 M+H 1 405.16483 C18H23N5O6 16540 Pyroglutamic acid 0.43 130.0505 M+H 5 129.0425931 C5H7NO3 C01879 HMDB0000267 3251 7405 PC(24:0/P-18:0) 10.38 858.7342 M+H 4 857.7237411 C50H100NO7P HMDB0008785 60231 53479481 Hydrocortisone butyrate propionate 7.44 489.2861 M+H 3 488.277406 C28H40O7 C13358 LMST02030128 41881 636398 Progesterone 3-PEG11-biotin 7.44 1140.6761 M+H 3 1139.6651 C57H97N5O16S 62942 Furcatin 12.11 451.1548 M+Na 6 428.16825 C20H28O10 C10458 68339 442789 Neu5Aca2-3Galß1-4Glcß-Sp 12.04 703.2549 M+H 5 702.24433 C25H42N4O19 3609 PE(18:1(9Z)/0:0) 6.83 502.2916 M+Na 2 479.3011893 C23H46NO7P HMDB0011506 LMGP02050004 40778 58177709 "PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 6.29 590.3209 M+Na 1 567.3324895 C30H50NO7P HMDB0010404 LMGP01050056 61713 10415542 Tyr Met Asn 5.36 449.1506 M+Na 10 426.15731 C18H26N4O6S 17606 montanoyl-CoA 6.76 1174.5493 M+H 8 1173.532675 C49H90N7O17P3S LMFA07050351 Stearamide 8.56 284.2936 M+H 4 283.2875148 C18H37NO C13846 HMDB0034146 LMFA08010003 34494 31292 Nor-psi-tropine 9.19 128.1077 M+H 6 127.099714 C7H13NO HMDB0031667 87846 68147 "PC(20:5(5Z,8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,14Z))" 9.74 828.5498 M+H 5 827.546505 C48H78NO8P HMDB0008509 LMGP01011948 59955 52923373 Tyr Thr His 12.2 420.187 M+H 2 419.18048 C19H25N5O6 18727 Val Pro Gln 6.31 343.1948 M+H 8 342.19032 C15H26N4O5 16260 "PIM2(19:1(9Z)/16:2(9Z,12Z))" 7.44 1171.6369 M+H 2 1170.631483 C56H99O23P LMGP15010089 "TG(22:1(13Z)/15:0/20:4(5Z,8Z,11Z,14Z))" 11.66 923.8138 M+H 8 922.7989411 C60H106O6 HMDB0051431 131762162 "PA(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(4Z,7Z,10Z,13Z,16Z))" 9.73 769.4774 M+H 4 768.4730062 C45H69O8P HMDB0115219 131822050 Trp Gln Gln 12.2 461.2157 M+H 3 460.20703 C21H28N6O6 17761 Tumonoic Acid H 7.39 484.3298 M+H 6 483.3196 C26H45NO7 65436 PGA2 methyl ester 3.92 349.2374 M+H 0 348.23006 C21H32O4 64888 "PI(17:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 9.61 895.5258 M+H 8 894.525834 C48H79O13P LMGP06010245 80267 Leukotriene D4-d5 6.31 502.2971 M+H 5 501.29209 C25H35D5N2O6S 96385 Phytanol 9.19 321.3154 M+Na 9 298.323566 C20H42O LMPR0104010006 53575 Pyro-L-glutaminyl-L-glutamine 0.38 258.1105 M+H 8 257.1011706 C10H15N3O5 HMDB0039229 93820 11010621 "PA(21:4(6Z,9Z,12Z,15Z)/0:0)" 7.71 473.2652 M+H 2 472.258993 C24H41O7P LMGP10050003 40941 "LPIM1(19:2(9Z,12Z)/0:0)" 8.54 795.3599 M+Na 8 772.364643 C34H61O17P LMGP15040008 Coflodiol 9.54 465.3682 M+Na 5 442.3810808 C30H50O2 HMDB0034664 90119 131751602 Desmosterol 8.45 407.3315 M+Na 8 384.339216 C27H44O C01802 HMDB0002719 LMST01010016 423 439577 Pteroside A 12.16 433.1824 M+Na 2 410.1940679 C21H30O8 HMDB0030758 87178 12314744 TG(14:0/o-18:0/20:2n6) 11.68 845.7978 M+H 3 844.7883764 C55H104O5 HMDB0042948 131754084 Asp Asp Asn 12.19 363.1119 M+H 8 362.10738 C12H18N4O9 17059 Indoleacetic acid 6.27 198.0525 M+Na 0 175.0633285 C10H9NO2 C00954 HMDB0000197 70 802 N-ethyl arachidonoyl amine 6.27 354.279 M+Na 7 331.287514 C22H37NO LMFA08020006 36678 N-butyl arachidonoyl amine 9.19 360.3228 M+H 9 359.318814 C24H41NO LMFA08020011 36683 PC(O-14:0/O-1:0) 7.52 490.3264 M+Na 1 467.3375748 C23H50NO6P 40194 Uracil 0.49 113.0347 M+H 1 112.0272774 C4H4N2O2 C00106 HMDB0000300 258 1174 Megatomic acid 8.3 225.1847 M+H 1 224.17763 C14H24O2 LMFA01030789 45793 PC(16:1(9Z)/18:0) 9.96 760.5843 M+H 1 759.5778051 C42H82NO8P HMDB0008003 LMGP01011483 59451 52922448 SM(d17:1/24:0) 10.29 802.695 M+H 3 801.6849503 C46H94N2O6P HMDB0011695 62432 52931214 "PI(19:0/22:2(13Z,16Z))" 6.66 955.6189 M+Na 6 932.635384 C50H93O13P LMGP06010445 80467 LysoPA(24:1(15Z)/0:0) 7.44 543.3434 M+Na 2 520.352891 C27H53O7P HMDB0114757 87980423 Glutamyl-Hydroxyproline 4.43 261.1094 M+H 5 260.10084 C10H16N2O6 85734 PG(14:1(9Z)/14:1(9Z)) 6.54 685.411 M+Na 9 662.415889 C34H63O10P LMGP04010920 79745 Phe Phe Tyr 6.3 498.2002 M+Na 1 475.21072 C27H29N3O5 17431 TG(15:0/20:0/15:0) 10.38 857.7501 M+Na 8 834.767641 C53H102O6 HMDB0043076 131754205 PC(2:0/O-18:0)[U] 8.19 552.4024 M+H 0 551.3950688 C28H58NO7P 40164 "PE(16:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))" 9.81 786.4985 M+Na 8 763.5152049 C43H74NO8P HMDB0008978 60407 53479602 Oleoyl Ethyl Amide 7.39 310.3104 M+H 0 309.30317 C20H39NO 44905 MIPC(d20:0/26:0(2OH)) 11.65 1128.7811 M+H 8 1127.782443 C58H114NO17P LMSP03030089 103218 PI(18:0/0:0) 12.06 623.3168 M+Na 0 600.3274637 C27H53O12P HMDB0240261 LMGP06050004 46746 Glycolaldehyde phosphate 12.04 140.9937 M+H 8 139.9875 C2H5O5P C21614 "PIM2(18:0/16:2(9Z,12Z))" 6.3 1159.6425 M+H 3 1158.631483 C55H99O23P LMGP15010065 Myristoyl-EA 5.04 272.2566 M+H 7 271.251129 C16H33NO2 LMFA08040042 46563 Trp Val Cys 12.17 407.1753 M+H 1 406.16748 C19H26N4O4S 15832 "LysoPA(18:3(6Z,9Z,12Z)/0:0)" 6.65 433.2321 M+H 7 432.2276905 C21H37O7P HMDB0114743 131821848 Cys Asp Asp 0.09 374.0661 M+Na 9 351.07364 C11H17N3O8S 19112 Octadecylamine 5.62 270.315 M+H 2 269.3082503 C18H39N HMDB0029586 24042 15793 Ricinoleic Acid methyl ester 6.65 313.2743 M+H 2 312.26645 C19H36O3 45190 PC(21:0/26:0)[U] 11.67 966.7893 M+Na 3 943.796906 C55H110NO8P 39819 Pro Thr Phe 8.3 364.1874 M+H 2 363.17942 C18H25N3O5 16075 Dicrocin 8.05 675.2602 M+Na 3 652.2731061 C32H44O14 HMDB0002353 22833595 N-Ornithyl-L-taurine 6.3 240.0999 M+H 6 239.0939767 C7H17N3O4S HMDB0033519 89331 14257919 "PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/19:1(9Z))" 9.66 870.5234 M+Na 3 847.536338 C47H78NO10P LMGP03010834 78498 D-Serine 6.49 106.0504 M+H 5 105.0425931 C3H7NO3 C00740 HMDB0003406 63419 6857549 Asp Leu Arg 4.02 403.2301 M+H 0 402.22268 C16H30N6O6 15681 Hypoxanthine 0.42 137.0467 M+H 7 136.0385108 C5H4N4O C00262 HMDB0000157 83 790 "PIM2(19:2(9Z,12Z)/18:1(9Z))" 7.45 1199.6597 M+H 9 1198.662783 C58H103O23P LMGP15010097 PS(O-18:0/0:0) 6.12 512.3334 M+H 3 511.327407 C24H50NO8P LMGP03060002 78862 "PE(18:3(6Z,9Z,12Z)/0:0)" 6.65 476.2752 M+H 4 475.2698892 C23H42NO7P HMDB0011508 LMGP02050017 77683 52925136 PC(O-12:0/O-1:0) 6.82 462.2987 M+Na 7 439.3062747 C21H46NO6P 40186 N-stearoyl valine 8.45 406.3288 M+Na 1 383.339944 C23H45NO3 LMFA08020122 75504 Glutamylserine 0.53 257.0762 M+Na 8 234.0851862 C8H14N2O6 HMDB0028828 85742 6995653 "PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z))" 7.5 880.5026 M+Na 9 857.5206842 C48H76NO10P HMDB0012448 LMGP03010838 78502 52925948 N-docosahexaenoyl GABA 6.65 436.283 M+Na 2 413.292994 C26H39NO3 LMFA08020105 75487 Val Pro Tyr 8.51 400.1818 M+Na 7 377.19507 C19H27N3O5 16148 "PC(20:4(5Z,8Z,11Z,14Z)/0:0)" 6.31 566.3207 M+Na 2 543.3324895 C28H50NO7P HMDB0010395 LMGP01050048 61705 24779476 PA(O-20:0/15:1(9Z)) 9.66 697.5158 M+Na 2 674.525044 C38H75O7P LMGP10020047 82193 CPA(18:1(11Z)/0:0) 6.8 441.2388 M+Na 3 418.2484255 C21H39O6P HMDB0007005 58640 53477946 Humilixanthin 12.14 349.1019 M+Na 4 326.1114 C14H18N2O7 C08548 67056 N-lactoyl-Leucine 2.85 226.1052 M+Na 1 203.115758 C9H17NO4 HMDB0062176 57329455 Lucidenic acid M 6.82 463.3015 M+H 8 462.2981391 C27H42O6 HMDB0035973 91159 131751893 Gly Arg Met 8.3 363.1826 M+H 5 362.17362 C13H26N6O4S 17128 CoA(24:1(15Z)) 9.53 1116.4673 M+H 5 1115.45442 C45H80N7O17P3S 75436 SM(d18:1/23:0) 10.3 801.6855 M+H 1 800.6771252 C46H93N2O6P HMDB0012105 LMSP03010078 83778 46891684 Ser Thr Thr 6.79 330.1288 M+Na 5 307.13795 C11H21N3O7 15822 Cys Cys Pro 0.44 322.0899 M+H 3 321.0817 C11H19N3O4S2 16852 CL(8:0/8:0/11:0/i-20:0) 7.44 1137.696 M+Na 1 1114.706176 C56H108O17P2 HMDB0116888 131823497 SM(d18:1/25:0) 10.34 829.7215 M+H 7 828.708427 C48H97N2O6P LMSP03010027 41601 "methyl-10-hydroperoxy-8E,12Z,15Z-octadecatrienoate" 4.31 347.2208 M+Na 5 324.230061 C19H32O4 LMFA01040038 74463 "PI(22:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 8.54 965.6165 M+H 5 964.604084 C53H89O13P LMGP06010724 80746 "PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 7.32 579.2718 M+Na 4 556.280123 C28H45O9P LMGP04050016 80004 N-carbamoyl-beta-alaninate 0.48 154.0354 M+Na 0 131.0462157 C4H7N2O3 HMDB0062812 6971254 "LysoPA(22:5(4Z,7Z,10Z,13Z,16Z)/0:0)" 6.32 507.248 M+Na 0 484.2589907 C25H41O7P HMDB0114753 25006226 PIM2(16:0/14:0) 6.3 1107.6165 M+H 8 1106.600183 C51H95O23P LMGP15010050 "PA(22:5(7Z,10Z,13Z,16Z,19Z)/16:0)" 10.01 723.4904 M+H 8 722.4886562 C41H71O8P HMDB0115378 131822135 Pipercyclobutanamide B 6.75 597.29 M+H 10 596.288637 C36H40N2O6 HMDB0036361 91505 131751972 Pro Phe Phe 6.65 432.1869 M+Na 6 409.20016 C23H27N3O4 15759 "PIM2(16:0/16:2(9Z,12Z))" 6.29 1131.6178 M+H 9 1130.600183 C53H95O23P LMGP15010053 Guanosine 0.32 284.1012 M+H 8 283.0916686 C10H13N5O5 C00387 HMDB0000133 87 6802 "PS(MonoMe(13,5)/DiMe(9,5))" 6.64 930.5553 M+Na 9 907.5574636 C49H82NO12P HMDB0061619 131770358 Asn Tyr Leu 6.65 431.1867 M+Na 8 408.20089 C19H28N4O6 16093 Nutriacholic acid 9.06 413.2667 M+Na 1 390.2770097 C24H38O4 HMDB0000467 2985 53477693 Prostaglandin G2 2-glyceryl Ester 8.76 443.2666 M+H 6 442.2566682 C23H38O8 HMDB0062591 91666454 "PI(18:4(6Z,9Z,12Z,15Z)/19:1(9Z))" 9.66 871.5265 M+H 8 870.525834 C46H79O13P LMGP06010411 80433 Melannin 0.46 285.0784 M+H 9 284.0684735 C16H12O5 C10504 HMDB0041758 LMPK12100004 48366 442808 Val Lys Asn 8.58 382.2054 M+Na 2 359.21687 C15H29N5O5 16573 PGH2-EA 9.07 416.2752 M+Na 5 393.287909 C23H39NO4 LMFA03010219 74984 "TG(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3]" 11.66 1043.8039 M+Na 0 1020.814592 C68H108O6 LMGL03012585 39083 PC(P-17:0/0:0) 8.37 494.3583 M+H 4 493.353227 C25H52NO6P LMGP01070007 40403 DL-2-amino-octanoic acid 0.38 160.1336 M+H 2 159.1259288 C8H17NO2 HMDB0000991 LMFA01100056 74884 25200752 Linolenic Acid ethyl ester 8.29 307.2636 M+H 1 306.25588 C20H34O2 45006 NBD-Stearoyl-2-Arachidonoyl-sn-glycerol 9.09 845.5452 M+Na 6 822.55067 C47H74N4O8 64718 PC(O-16:1(9E)/2:0)[U] 6.31 544.3403 M+Na 6 521.3481212 C26H52NO7P 40009 "PG(18:3(6Z,9Z,12Z)/0:0)" 9.5 529.2502 M+Na 7 506.264473 C24H43O9P LMGP04050020 80008 "PE(22:5(4Z,7Z,10Z,13Z,16Z)/15:0)" 9.73 752.5201 M+H 3 751.5152049 C42H74NO8P HMDB0009615 61004 53479911 SM(d18:1/26:0) 10.35 843.733 M+H 2 842.724077 C49H99N2O6P LMSP03010010 41593 Asp Cys Tyr 0.36 422.1019 M+Na 7 399.11002 C16H21N3O7S 16258 Asp Ser Val 12.19 320.1439 M+H 4 319.13795 C12H21N3O7 15703 "PA(22:5(7Z,10Z,13Z,16Z,19Z)/18:4(6Z,9Z,12Z,15Z))" 9.7 743.4613 M+H 4 742.4573561 C43H67O8P HMDB0115386 131822143 IV2Fuc-nLc4Cer 6.32 1177.6062 M+H 9 1176.588746 C52H92N2O27 HMDB0062482 N-Benzoyl-D-arginine-4-nitroanilide;Bz-Arg-p-nitroanilide 8.51 399.1791 M+H 4 398.17025 C19H22N6O4 C04303 66158 440290 Glycocholic acid 7.39 466.3187 M+H 5 465.3090381 C26H43NO6 HMDB0000138 202 23617285 "PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 6.27 526.2943 M+H 3 525.2855393 C27H44NO7P HMDB0011526 LMGP02050013 77679 52925132 LacCer(d18:1/14:0) 9.89 834.598 M+H 5 833.586445 C44H83NO13 LMSP0501AB12 83816 "PC(20:3(5Z,8Z,11Z)/16:0)" 9.78 806.569 M+Na 3 783.5778051 C44H82NO8P HMDB0008364 LMGP01012194 59810 53478949 Tumonoic Acid G 5.98 470.314 M+H 6 469.30395 C25H43NO7 65398 Cys Cys Met 0.49 356.0763 M+H 1 355.06942 C11H21N3O4S3 17753 Thr Lys Thr 8 349.2116 M+H 10 348.20089 C14H28N4O6 18080 Gln Lys Met 3.31 406.2134 M+H 4 405.20459 C16H31N5O5S 16413 DHA 8.3 351.2264 M+Na 9 328.2402303 C22H32O2 C06429 HMDB0002183 LMFA01030185 3457 445580 "TG(15:0/20:5(5Z,8Z,11Z,14Z,17Z)/22:5(7Z,10Z,13Z,16Z,19Z))" 10.13 913.7311 M+H 3 912.7206908 C60H96O6 HMDB0043740 131754859 Suillin 9.48 441.2969 M+H 7 440.2926598 C28H40O4 HMDB0034349 89868 131751551 "PA(18:3(9Z,12Z,15Z)/20:4(8Z,11Z,14Z,17Z))" 9.74 719.4627 M+H 3 718.4573561 C41H67O8P HMDB0115016 131821954 "PS(O-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 9.1 844.543 M+Na 4 821.557073 C46H80NO9P LMGP03020083 78730 PS(20:1(11Z)/0:0) 6.3 574.3074 M+Na 8 551.322322 C26H50NO9P LMGP03050020 78847 Prolyl-Asparagine 6.48 252.0951 M+Na 2 229.106256 C9H15N3O4 HMDB0029012 85910 18464218 (17Z)-hexacosenoyl-CoA 9.57 1166.4683 M+Na 6 1143.485725 C47H84N7O17P3S LMFA07050099 LacCer(d18:0/14:0) 9.91 836.6108 M+H 2 835.602095 C44H85NO13 LMSP0501AB13 83817 PIP(18:1(9Z)/18:0) 9.59 945.541 M+H 6 944.5391097 C45H86O16P2 HMDB0009972 61354 53480167 CPA(18:0/0:0) 7.4 443.2539 M+Na 1 420.2640756 C21H41O6P HMDB0007004 58639 51040919 "PE-NMe(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z))" 9.79 746.4777 M+H 3 745.4682552 C42H68NO8P HMDB0113261 131820374 Isorhamnetin 3-(6''-galloylglucoside) 0.4 653.1137 M+Na 4 630.122091 C29H26O16 LMPK12110591 49022 Palmitoleamide 9.19 254.2473 M+H 2 253.240564 C16H31NO LMFA08010010 97431 N-Acetyl-D-galactosaminyldiphosphoundecaprenol 6.27 1004.5789 M+H 1 1003.57035 C54H87NO12P2 C05845 66339 11953860 O-Arachidonoyl Ethanolamine 8.29 348.2891 M+H 2 347.28243 C22H37NO2 64927 "PS(20:3(5Z,8Z,11Z)/20:1(11Z))" 8.84 840.5673 M+H 9 839.5676348 C46H82NO10P HMDB0112606 131819835 PG(16:0/0:0)[U] 9.52 507.2663 M+Na 6 484.28012 C22H45O9P 40874 PC(20:0/16:0) 9.97 812.6128 M+Na 1 789.6247553 C44H88NO8P HMDB0008265 LMGP01011002 59711 24779030 "PI(18:3(9Z,12Z,15Z)/0:0)" 6.83 617.264 M+Na 10 594.280518 C27H47O12P LMGP06050028 81193 TG(8:0/8:0/8:0) 7.03 493.3458 M+Na 9 470.3607393 C27H50O6 C13044 HMDB0011187 62029 10850 Staurosporine;STS 9.09 467.204 M+H 8 466.20049 C28H26N4O3 C02079 3307 44299148 "TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/o-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 11.65 965.798 M+H 2 964.7883764 C65H104O5 HMDB0055951 131766436 N(8)-Acetylspermidinium 8.29 210.1577 M+Na 0 187.1684623 C9H21N3O C01029 HMDB0060288 24072 123689 "Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside" 0.4 651.1156 M+H 6 650.111914 C28H26O18 HMDB0039184 93777 78407221 PC(O-15:0/2:0)[U] 7.03 510.3561 M+H 1 509.3481395 C25H52NO7P 40054 "PG(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)" 7.71 531.2696 M+H 4 530.264473 C26H43O9P LMGP04050030 80018 "PE(16:1(9Z)/22:4(7Z,10Z,13Z,16Z))" 9.88 766.5352 M+H 4 765.5308549 C43H76NO8P HMDB0008976 LMGP02010538 60405 52924241 NeuAcalpha2-3Galbeta-Cer(d18:1/18:0) 6.67 1041.6828 M+Na 2 1018.691639 C53H98N2O16 LMSP0601AA02 56048 Uridine 5'-diphosphate 0.31 405.0067 M+H 7 404.0021969 C9H14N2O12P2 C00015 HMDB0000295 97 6031 Tyr Leu Tyr 9.52 458.2299 M+H 3 457.22129 C24H31N3O6 16353 Vulgaxanthin II 6.58 341.0954 M+H 7 340.0906655 C14H16N2O8 HMDB0029841 67072 PA(P-16:0/17:0) 9.66 669.4832 M+Na 0 646.493744 C36H71O7P LMGP10030009 82249 PGF2alpha isopropyl ester 9.06 397.2924 M+H 6 396.287576 C23H40O5 LMFA03010076 36147 "PC(16:0/20:4), 1-palmitoyl-2-arachidonoyl-sn-glycero-3-phosphocholine, PAPC " 9.83 782.5692 M+H 0 781.5621 C44H81NO8P PA(O-16:0/0:0) 6.82 419.2561 M+Na 7 396.264076 C19H41O6P HMDB0062325 LMGP10060005 82360 11825433 Gln His Asn 3.14 398.1801 M+H 5 397.17098 C15H23N7O6 15745 "PIP2(18:0/16:2(9Z,12Z))" 11.88 995.4691 M+H 3 994.4584899 C43H81O19P3 HMDB0010061 61439 53480252 "PE(22:5(4Z,7Z,10Z,13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z))" 9.71 840.5478 M+H 7 839.546505 C49H78NO8P HMDB0009638 61027 53479934 Oxidized glutathione 0.4 635.1409 M+Na 0 612.1519619 C20H32N6O12S2 HMDB0003337 45 5255796 PA(P-16:0/15:0) 9.71 619.4681 M+H 3 618.462444 C34H67O7P LMGP10030005 82245 N-stearoyl tyrosine 6.13 448.3424 M+H 1 447.3348589 C27H45NO4 HMDB0062343 LMFA08020100 75482 6710116 Isolauric acid 8 223.1678 M+Na 5 200.17763 C12H24O2 LMFA01020004 4283 Isotridecanoic acid 8.29 237.1846 M+Na 10 214.19328 C13H26O2 LMFA01020006 4285 Pinolenic Acid 8.49 301.2124 M+Na 5 278.22458 C18H30O2 35008 Lys Ser Val 8.49 355.1982 M+Na 9 332.20597 C14H28N4O5 17086 "PG(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 9.67 793.5011 M+H 0 792.4941351 C44H73O10P HMDB0010599 LMGP04010898 61874 52927163 N-stearoyl arginine 6.13 449.3448 M+Na 3 426.356991 C23H46N4O3 LMFA08020136 75518 Ribose-1-arsenate 12.22 274.9745 M+H 1 273.9669887 C5H11AsO8 HMDB0012285 62913 25201247 "PA(20:2(11Z,14Z)/20:4(8Z,11Z,14Z,17Z))" 10.02 749.5072 M+H 6 748.5043063 C43H73O8P HMDB0115549 131822237 "PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z))" 11.96 865.4973 M+Na 2 842.5097856 C48H75O10P HMDB0116604 131823247 TG(18:0/14:1(9Z)/18:0) 10.32 855.7336 M+Na 9 832.7519909 C53H100O6 HMDB0044857 131755879 Trp Ser Ser 8.49 401.1417 M+Na 4 378.15393 C17H22N4O6 16659 Filicin;Filixic acid BBB 7.08 669.2971 M+H 10 668.28328 C36H44O12 C10693 68501 "PIP(20:3(8Z,11Z,14Z)/16:0)" 6.64 963.4937 M+Na 4 940.5078096 C45H82O16P2 HMDB0010010 61391 53480204 Gln Val Lys 8.49 396.2232 M+Na 4 373.23252 C16H31N5O5 15673 "PG(20:4(5Z,8Z,11Z,14Z)/0:0)" 9.55 533.2837 M+H 7 532.280123 C26H45O9P LMGP04050010 46735 Coproporphyrin IV 8.04 677.2638 M+Na 9 654.2689642 C36H38N4O8 HMDB0000644 5617 Valyl-Arginine 7.88 274.1865 M+H 3 273.1800896 C11H23N5O3 HMDB0029121 86013 4266827 TyrMe-Met-OH 7.99 449.1418 M+H 9 448.13042 C21H24N2O7S 65200 Estradiol acetate 8.58 337.1757 M+Na 5 314.1882 C20H26O3 43499 Val Leu Phe 8.48 378.2385 M+H 1 377.23146 C20H31N3O4 16183 PS(8:0/8:0) 6.27 534.2463 M+Na 5 511.254637 C22H42NO10P LMGP03010021 40806 N-palmitoyl glutamine 7.03 407.2855 M+Na 7 384.298808 C21H40N2O4 LMFA08020127 75509 Cyclic AMP 0.35 352.0396 M+Na 6 329.0525197 C10H12N5O6P C00575 HMDB0000058 92 6076 Cytidine monophosphate N-acetylneuraminic acid 0.43 615.1595 M+H 8 614.1472675 C20H31N4O16P C00128 HMDB0001176 434 448209 Pantetheine 4'-phosphate 0.82 359.1013 M+H 7 358.0963583 C11H23N2O7PS HMDB0001416 398 987 "PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:0)" 9.81 808.58 M+H 6 807.5778051 C46H82NO8P HMDB0008497 LMGP01011937 59943 52923351 PIP3(16:0/18:1(9Z)) 11.92 1099.4361 M+Na 6 1076.44047 C43H84O22P4 HMDB0010150 61528 "PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 11.94 867.5119 M+H 6 866.5097856 C50H75O10P HMDB0116605 LMGP04010977 79802 52927240 "PC(19:3(10Z,13Z,16Z)/0:0)" 7.03 532.3373 M+H 5 531.332492 C27H50NO7P LMGP01050003 40269 Congmunoside XIV 6.81 1167.5927 M+Na 0 1144.602939 C57H92O23 HMDB0039418 93992 73157309 "PS(22:4(7Z,10Z,13Z,16Z)/17:2(9Z,12Z))" 11.99 844.5168 M+Na 8 821.520688 C45H76NO10P LMGP03010797 78461 PC(O-12:0/2:0)[U] 5.97 468.3088 M+H 1 467.3011893 C22H46NO7P 40039 "ent-Cassa-12,15-dien-2beta-ol" 8.3 289.2525 M+H 0 288.2453 C20H32O C21827 "Octadeca-8,10,12-triynoic acid" 7.88 273.1846 M+H 1 272.17763 C18H24O2 LMFA01031106 Phenylephrine 3-O-glucuronide 9.08 372.1658 M+H 1 371.15802 C17H25NO8 700 "TG(20:5(5Z,8Z,11Z,14Z,17Z)/15:0/20:5(5Z,8Z,11Z,14Z,17Z))" 10.1 885.6958 M+H 1 884.6893907 C58H92O6 HMDB0055689 131766209 Lys Glu Thr 6.55 377.2049 M+H 5 376.1958 C15H28N4O7 17285 Glu Gln Val 6.71 375.1871 M+H 1 374.18015 C15H26N4O7 16340 "hexadeca-7,11-dien-1-ol" 6.66 239.2367 M+H 1 238.22967 C16H30O 75249 L-Tyrosine 0.43 182.0812 M+H 0 181.0738932 C9H11NO3 C00082 HMDB0000158 34 6942100 PG(P-20:0/14:1(9Z)) 9.46 733.5376 M+H 0 732.530524 C40H77O9P LMGP04030059 79963 N-Acetylaspartylglutamic acid 6.27 327.0785 M+Na 5 304.0906655 C11H16N2O8 HMDB0001067 44358 5255 "PA(17:2(9Z,12Z)/12:0)" 7.76 603.3983 M+H 6 602.394759 C32H59O8P LMGP10010276 81442 "MG(0:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)" 6.68 399.2504 M+Na 0 376.2613596 C23H36O4 HMDB0011550 LMGL01010026 62333 11660820 Janthitrem F 6.98 646.3694 M+H 7 645.366553 C39H51NO7 HMDB0030530 87043 10009398 SM(d17:1/26:1) 10.29 827.7014 M+H 2 826.692777 C48H95N2O6P LMSP03010082 83782 PC(16:1(9Z)/14:1(9Z)) 9.5 724.4868 M+Na 3 701.4995548 C38H72NO8P HMDB0007999 LMGP01011476 59447 52922434 PS(18:0/15:0) 9.98 750.5333 M+H 7 749.5206846 C39H76NO10P HMDB0112372 LMGP03010310 77974 52925420 Octadecyl fumarate 8.25 369.298 M+H 5 368.2926598 C22H40O4 HMDB0038073 LMFA07010979 92842 6436905 Ganglioside GM3 (d18:1/16:0) 9.61 1175.7073 M+Na 4 1152.713158 C57H104N2O21 HMDB0004844 7103 20057285 PE(18:0/14:1(9Z)) 9.48 690.512 M+H 7 689.4995548 C37H72NO8P HMDB0008987 LMGP02010622 60416 52924323 Panaxynol linoleate 8.9 529.4016 M+Na 0 506.412381 C35H54O2 HMDB0041177 95599 131753057 "PE(18:4(6Z,9Z,12Z,15Z)/20:4(8Z,11Z,14Z,17Z))" 9.73 760.4867 M+H 6 759.4839047 C43H70NO8P HMDB0009202 60608 53479699 PI(12:0/13:0) 9.36 713.4174 M+H 9 712.416284 C34H65O13P LMGP06010003 40886 Moroctic acid 4.66 299.1986 M+Na 2 276.20893 C18H28O2 34838 CL(8:0/8:0/i-13:0/i-14:0) 6.69 1081.6295 M+Na 3 1058.643576 C52H100O17P2 HMDB0117023 131823632 DL-Propargylglycine 0.4 114.0554 M+H 4 113.04768 C5H7NO2 45299 Hexacosanoyl-CoA 9.54 1164.4589 M+Na 0 1141.470074 C47H82N7O17P3S HMDB0006459 25202335 Palmyramide A 7.03 672.3864 M+H 1 671.37818 C36H53N3O9 65383 Pitheduloside A 9.63 767.4618 M+H 5 766.4503422 C41H66O13 HMDB0031357 87610 75051914 Asn Asn Pro 6.58 366.139 M+Na 2 343.14918 C13H21N5O6 15970 "PE(18:3(6Z,9Z,12Z)/P-18:0)" 10.03 726.5498 M+H 9 725.5359403 C41H76NO7P HMDB0009148 60555 53479682 "Cyclic di-3',5'-adenylate;Cyclic di-AMP" 0.51 659.1073 M+H 8 658.105 C20H24N10O12P2 C20565 METABOLITES_END #END