#METABOLOMICS WORKBENCH lmishra_20240731_042133 DATATRACK_ID:5062 STUDY_ID:ST003378 ANALYSIS_ID:AN005532 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 lipidomics CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME ACQUITY UPLC CSH C18 (2.1 x 50mm, 1.7um) CH:SOLVENT_A 50% acetonitrile/50% water; 0.1% formic acid CH:SOLVENT_B 90% isopropyl alcohol (IPA) /10% acetonitrile; 0.1% formic acid CH:FLOW_GRADIENT 0-0.5 min with 60% (A)+40%(B), 0.5-8.5 min 100% (B), 8.5-11 min 60% (A)+40%(B) CH:FLOW_RATE 0.5 mL/min CH: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 S22 S23 S29 S35 S41 S42 S24 S25 S26 S27 S28 S30 S31 S32 S33 S34 S36 S37 S38 S39 S40 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(16:0/0:0) 2.070516113 2.05350404 1.811490922 1.621218185 1.613952695 1.620196344 0.01463937 0.033458725 0.01121852 0.029800747 0.079430314 0.037923734 0.080213258 0.053870497 0.034279531 0.050059193 0.086984505 0.745581275 0.063410968 0.018627444 0.009279358 "PIM1(18:1(9Z)/16:2(9Z,12Z))" 2.168076235 2.067079396 1.880685233 1.691388679 1.650145926 1.683887836 0.011987334 0.03385799 0.021764192 0.022920807 0.078590084 0.035972367 0.076493075 0.057334939 0.032703275 0.048444541 0.08691211 0.490026254 0.065548862 0.013349102 0.018589486 Pyro-L-glutaminyl-L-glutamine 1.333322987 1.331842776 1.419038998 1.464167741 1.478319102 1.478427363 0.060923044 0.178105413 0.115912132 0.231117727 0.152929315 0.128277285 0.360331994 0.130777086 0.142195949 0.269838257 0.207318974 0.44120919 0.244641964 0.117567354 0.068084885 "PS(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 0.42110771 0.423522748 0.385133853 0.382283191 0.404874522 0.403480841 0.016424623 0.038152942 0.02249091 0.055816946 0.055409377 0.0394536 0.064453046 0.04374164 0.066907734 0.069472684 0.049515252 0.102040146 0.080802776 0.041153658 0.036311528 "PE(20:3(5Z,8Z,11Z)/14:0)" 1.802520563 1.894250401 1.961914313 1.878810327 2.027854538 2.074399521 0.276434028 0.126966743 0.33050313 0.180085872 0.358537873 0.378237652 0.171465042 0.196841029 0.218223735 0.232908315 0.492099381 0.191659622 0.201605309 0.175317863 0.254982684 PA(22:1(11Z)/0:0) 6.653886919 7.590381854 5.750903403 6.493324381 7.039918383 6.578979428 0.43697784 0.447841103 0.568349869 1.201010145 0.922143997 0.813193727 1.335381362 0.776479702 0.982580204 0.987745644 0.96880216 1.679733355 1.215330752 1.070417641 0.537564322 CL(8:0/8:0/i-13:0/i-14:0) 0.505108905 0.55506735 0.507999163 0.509814721 0.53570631 0.479633151 0.056468306 0.040169105 0.047385119 0.083044636 0.083064852 0.063684738 0.08588658 0.067974681 0.088911736 0.088144778 0.077388435 0.101159714 0.098051579 0.07099809 0.049670304 "PE(18:2(9Z,12Z)/14:1(9Z))" 0.351220643 0.371712145 0.367095399 0.346813335 0.3242476 0.34976165 0.02253691 0.029400699 0.029050604 0.054364636 0.045451826 0.03460268 0.068260537 0.038227798 0.052431065 0.049774553 0.05336557 0.079887317 0.062762128 0.04537108 0.03603822 NeuAcalpha2-3Galbeta-Cer(d18:1/16:0) 21.15089898 23.20111058 20.62778268 20.96031023 21.49014525 21.23257826 1.285164111 1.499104998 1.773456163 3.339647805 3.241139322 2.233832149 4.369515635 2.599799549 3.943842282 3.59491883 3.306294306 4.407580484 4.91306433 2.6385756 2.003072558 Met Trp Gly 0.524754841 0.348786496 0.468933792 0.42765056 0.263375612 0.444869071 0.030821889 0.04650931 0.047591979 0.072333277 0.046187868 0.036650392 0.083348704 0.057276584 0.073808627 0.066695261 0.048147653 0.095977997 0.078767161 0.053438346 0.047671293 "PG(18:3(6Z,9Z,12Z)/0:0)" 3.881532541 3.845337799 3.895287859 3.67574513 3.866314589 3.88005836 0.242957581 0.298678445 0.320274156 0.505771245 0.586475961 0.483535733 0.591364534 0.441307097 0.603634337 0.543077386 0.59332465 0.734706747 0.677004033 0.781867913 0.337192347 "PC(18:3(6Z,9Z,12Z)/0:0)[U]" 65.22900666 71.42329939 59.77942227 62.69719533 65.97928218 63.9293122 4.344031675 4.796304698 5.721942396 10.67580241 9.282666209 8.629013565 11.9958377 7.932805811 9.475720127 9.186141472 9.626268392 13.56096543 11.4367453 8.924373578 5.988336224 Oleic acid (d5) 0.633410867 0.619062511 0.615742977 0.635656446 0.667117582 0.663474472 0.052365685 0.051642356 0.050515757 0.114100069 0.115074873 0.067360459 0.099062696 0.099384756 0.114512756 0.123850823 0.100518868 0.093838475 0.142827865 0.075763701 0.064031724 "PG(22:1(11Z)/22:4(7Z,10Z,13Z,16Z))" 2.246310505 2.223701536 2.09265508 1.924357067 2.056047606 1.899848478 0.164919243 0.187091717 0.144134821 0.336692321 0.214970015 0.18915875 0.322345092 0.199613092 0.295544028 0.258634579 0.252032591 0.378371306 0.345326281 0.205923565 0.203031972 "PS(22:5(4Z,7Z,10Z,13Z,16Z)/22:2(13Z,16Z))" 1.254789696 1.32865776 1.117853667 0.992710084 0.945382473 0.882373256 0.090498397 0.087473976 0.077527313 0.183326467 0.068863169 0.116208319 0.209304149 0.116373447 0.149019235 0.107041277 0.13496024 0.268341205 0.169127697 0.122455369 0.097453049 "PI(O-16:0/18:4(6Z,9Z,12Z,15Z))" 0.214802566 0.217639928 0.216044502 0.213585315 0.248108913 0.24142035 0.010863986 0.018691809 0.014691041 0.036945483 0.029948437 0.025900006 0.039548208 0.027039373 0.038778768 0.036190258 0.027966824 0.04759747 0.048389581 0.026325844 0.020556424 DG(P-14:0/18:1(9Z)) 1.006720716 1.02458907 1.050444855 0.986828486 1.066396744 1.053069465 0.137955444 0.072567462 0.163746652 0.105494752 0.179358268 0.188325181 0.114108479 0.108582328 0.117279519 0.117542459 0.241566134 0.119624618 0.114884736 0.096677283 0.130006186 His-Asp-OH 0.707867667 0.672358912 0.727042821 0.716528138 0.687946196 0.709352997 0.044741039 0.068793019 0.06163033 0.099260912 0.119344681 0.092481858 0.131764463 0.089770776 0.095369054 0.106585111 0.138017512 0.128250247 0.109621029 0.09301307 0.050795171 Clupanodonyl carnitine 372.9899809 372.4794318 361.0315203 355.5556008 377.4506298 368.7767308 18.5968397 25.20141343 28.52214195 55.51358698 56.20029746 39.30525775 75.01080551 44.0677533 62.22548258 57.7387807 59.01759859 82.11715533 80.1686948 41.29220149 34.06724063 SM(d17:1/26:1) 1.234999322 1.207581426 1.20456805 1.187415101 1.159548573 1.161993016 0.125593295 0.084180913 0.084590727 0.161108796 0.137323884 0.109852561 0.160374918 0.118499684 0.142643777 0.132172809 0.131804751 0.179325149 0.186035752 0.122989187 0.10454507 Tetrahydrocurcumin 0.205994876 0.19800078 0.183124383 0.181441301 0.219367489 0.186352471 0.014284996 0.016650969 0.017272318 0.038986815 0.028757213 0.026729957 0.036639289 0.023587655 0.033219665 0.026174023 0.02973645 0.041402973 0.038660035 0.025170395 0.022331766 PC(15:0/0:0)[S] 21.33853206 21.56814433 20.65124332 19.88460362 20.92044092 20.65177309 1.792167907 1.65665772 1.493218976 3.891737446 3.477486513 2.16681256 2.902001759 3.073504375 3.534936271 3.867627317 2.825027305 2.390871221 4.347124197 2.670826298 1.896983438 Tumonoic Acid I 18.6082428 18.62205868 17.78418355 17.92535442 19.08309158 17.65457038 0.94543944 1.234941043 1.482692973 2.834072846 2.896281557 2.04874686 3.706696463 2.241982152 3.121486242 2.819374223 2.927312552 4.114130108 4.005055385 2.057492959 1.685847263 Pro Trp Glu 0.356045067 0.321108053 0.338977509 0.305242057 0.321549671 0.295481492 0.025859227 0.028747714 0.031099975 0.061216191 0.077085422 0.045254131 0.065307045 0.036056526 0.040412492 0.040808494 0.053293561 0.061882694 0.051656321 0.040435 0.029408481 Ser Gln Phe 0.316408224 0.263277281 0.29019978 0.275718802 0.29302721 0.278536321 0.017355199 0.031984937 0.028153748 0.045627434 0.066364715 0.040997153 0.056791681 0.040359467 0.037505639 0.036293513 0.060390591 0.061667534 0.059055767 0.044708742 0.02972833 CL(8:0/8:0/11:0/i-20:0) 0.920399956 0.943689009 0.868042282 0.913951268 0.963787359 0.92688039 0.042747388 0.082989641 0.05444141 0.148692608 0.149933461 0.116287903 0.146245639 0.119940935 0.157791462 0.181937249 0.113096801 0.178274729 0.195395004 0.118060447 0.084316153 "PS(22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 6.093374556 6.030401144 5.986167917 5.524497842 6.032424137 5.868361559 0.547881906 0.460902864 0.417059142 0.862872817 0.588122871 0.74577723 1.024868128 0.65188053 0.821211062 0.677747574 0.689751924 1.317971804 0.864573653 0.733599381 0.485499074 "PI(22:4(7Z,10Z,13Z,16Z)/18:3(6Z,9Z,12Z))" 11.81149674 11.52672048 11.56934346 10.97227797 11.67279543 11.3308133 1.064385541 0.886848422 0.812527578 1.636720107 1.112191447 1.433926665 1.909210081 1.218377362 1.544998317 1.28994446 1.317049617 2.535553891 1.646142696 1.424736945 0.919056036 Glu Ile 0.336028524 0.335692549 0.305085284 0.292577209 0.322658951 0.313792179 0.03079504 0.028454745 0.028027182 0.059667793 0.055675753 0.043538366 0.049053881 0.047802986 0.051461289 0.052942152 0.049577333 0.042655754 0.060988788 0.04302606 0.030542951 GlcNAcß1-3Galß1-4GlcNAcß-Sp 0.109685576 0.097007871 0.123396715 0.126947971 0.159547432 0.167211703 0.010218525 0.008923907 0.008887577 0.020070804 0.017657905 0.014910269 0.018812897 0.015674263 0.019371682 0.019166375 0.019846123 0.025676895 0.025609562 0.015381463 0.014519424 Glycidyl stearate 15.1770801 15.32497231 14.70841054 14.48787884 15.03274153 14.98347924 0.996152892 1.211535775 1.079469506 2.435821556 2.329990478 1.822747376 2.379181968 2.026864619 2.428622424 2.372297418 2.11129769 3.292872447 2.850716881 1.628557427 1.435748056 "LysoPA(20:3(8Z,11Z,14Z)/0:0)" 2.332849169 2.400925566 2.331988802 2.383522289 2.484220544 2.419533973 0.15683453 0.163951073 0.153045426 0.364987954 0.337726251 0.256484623 0.307078614 0.319996978 0.368297621 0.371796927 0.307600338 0.446805623 0.437061129 0.238505878 0.213907094 "PG(20:3(8Z,11Z,14Z)/0:0)" 0.849744891 1.038548676 0.822003467 0.849121147 0.975870313 0.824877806 0.058400333 0.069425527 0.07893982 0.152747961 0.127150085 0.138842778 0.156965625 0.125208201 0.121909805 0.123037389 0.166418577 0.202907533 0.164536252 0.1287932 0.083553934 Lucidenic acid A 0.216259628 0.161289205 0.193984478 0.184939291 0.191645889 0.157745716 0.014501479 0.015142255 0.015592479 0.026540901 0.031181026 0.027574836 0.037410923 0.026681567 0.028189266 0.017997613 0.033217473 0.039586002 0.030495609 0.03845968 0.023004001 Phe His Arg 10.35566077 10.47231044 9.761152839 9.720839273 10.01183842 9.957524158 0.635016974 0.788953949 0.870395131 1.51231415 1.54086341 1.289640668 1.716605722 1.198388573 1.565616314 1.490365784 1.581191541 1.943406061 1.887944096 1.178387032 0.97963963 Pentadecanedioic acid 0.298682694 0.250383882 0.27649708 0.275100383 0.271196598 0.291198601 0.020072187 0.022616842 0.026151479 0.050613061 0.045458654 0.040649223 0.046619094 0.04081599 0.037126356 0.038413279 0.049284531 0.041160343 0.054198928 0.036716095 0.023093051 N-lactoyl-Leucine 0.133656991 0.135307809 0.129673089 0.116607946 0.127553314 0.140285332 0.008150496 0.010083935 0.009716504 0.019556491 0.024699781 0.01534553 0.026288767 0.017905344 0.02019618 0.019686861 0.02369593 0.028114588 0.027365485 0.012572765 0.010483037 Hexadecanal-d5 0.08900633 0.07504617 0.073083441 0.082744834 0.090014651 0.092568314 0.005355307 0.007345038 0.005651537 0.011771815 0.010455108 0.011594067 0.014554574 0.011803254 0.010979598 0.01053903 0.014474959 0.014731981 0.013245662 0.010246723 0.007037962 "TG(14:0/20:5(5Z,8Z,11Z,14Z,17Z)/14:0)" 0.342925257 0.341082304 0.362040217 0.32051736 0.357257226 0.347446348 0.034666938 0.029995221 0.034124396 0.051109813 0.056596563 0.045028467 0.059537563 0.040745792 0.050901627 0.047730496 0.054591974 0.064436165 0.059076118 0.041737966 0.040029528 PIP2(18:1(11Z)/18:0) 0.440740629 0.422583002 0.327302991 0.433768539 0.421010244 0.373229673 0.026698555 0.03664125 0.029560233 0.063473466 0.058565955 0.058482757 0.074418188 0.054502691 0.055684345 0.058493606 0.063342182 0.075480382 0.066693924 0.050889916 0.039413087 LysoPA(24:1(15Z)/0:0) 6.041638002 6.456421536 6.506768555 5.861367234 6.567993514 6.623198908 0.257525905 0.572396915 0.38679959 0.919892234 0.985325342 0.757111523 1.074345962 0.883544403 1.269482026 1.138791163 0.817822083 1.26484999 1.268477258 0.704354961 0.57997654 L-Carnitine 5.953398197 6.0035234 5.659557764 5.72767019 5.740211451 5.781482079 0.289730279 0.463057608 0.418483343 0.777460089 0.783884752 0.720206235 1.221242147 0.699772343 1.147272162 0.92176536 0.975542441 1.225790455 1.049479011 0.674654692 0.543112214 Phenylephrine 3-O-glucuronide 0.637079124 0.779342682 0.627643901 0.60163198 0.606449558 0.733180894 0.060586828 0.057686988 0.0556274 0.121595818 0.089437069 0.090047074 0.120333578 0.071232186 0.102668625 0.079368427 0.100338592 0.137206058 0.109888336 0.074287913 0.067390206 PIM2(16:0/16:1(9Z)) 1.904511114 1.921785057 1.700928808 1.73394094 1.85951734 1.726000827 0.088305356 0.150938149 0.114568915 0.252546881 0.369862106 0.20987302 0.289033696 0.249813793 0.271353314 0.312959211 0.286652187 0.34469144 0.378419271 0.179152202 0.156007109 NeuAcalpha2-3Galbeta-Cer(d18:1/26:1(17Z)) 0.332761969 0.359203174 0.378933034 0.335388162 0.38940138 0.363791591 0.027665711 0.022857007 0.031738641 0.052208787 0.05941164 0.041976797 0.05165155 0.043823762 0.053848034 0.037836388 0.038947141 0.056568805 0.060232493 0.036014607 0.033789468 Phe4Cl-Ala-OH 0.203100148 0.186469267 0.231093989 0.232357747 0.229550742 0.229482504 0.014753034 0.017680056 0.018362362 0.03506008 0.036024046 0.03413291 0.044138556 0.026323781 0.028222186 0.034029637 0.042733916 0.047820558 0.035735769 0.029882293 0.020984404 N-butyl arachidonoyl amine 0.238068595 0.252949692 0.244989366 0.234829516 0.240517654 0.238369016 0.017655935 0.02114601 0.021698456 0.037749728 0.032877215 0.032103559 0.050309965 0.030272803 0.036552415 0.032838019 0.037239912 0.052962969 0.043356765 0.028572959 0.027012028 DG(14:1(9Z)/14:1(9Z)/0:0) 0.825746577 0.839268138 0.841714327 0.798051471 0.79502839 0.822307113 0.054583077 0.071921083 0.06698077 0.131315994 0.099566657 0.106468029 0.145908789 0.089637618 0.121612034 0.095224427 0.117893882 0.202345816 0.13746021 0.094696419 0.08487533 "PC(O-18:2(9Z,12Z)/0:0)[U]" 6.83640304 6.674701822 6.497665751 6.290904517 6.759205164 6.671421076 0.300526735 0.572384123 0.44003976 0.962525028 1.008431115 0.795541006 1.156786227 0.803343605 1.146895686 1.279422851 0.966657483 1.207296274 1.399693831 0.718656735 0.650033719 "LysoPE(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z))" 0.82632519 0.949424176 0.873895237 0.839703846 0.910910847 0.906876428 0.049776508 0.082563487 0.06185844 0.128342479 0.138534839 0.123249254 0.197293469 0.163226651 0.139965533 0.142276307 0.12190971 0.166517944 0.152160206 0.10218652 0.079142671 N-Ornithyl-L-taurine 2.794327307 2.428179418 2.67021166 2.632884677 2.74152035 2.75431295 0.160492318 0.226456643 0.235552022 0.365314457 0.448613328 0.322815691 0.443783629 0.339032652 0.320803622 0.393360534 0.440300657 0.444291146 0.474519375 0.278631736 0.239857795 Lys Phe Lys 0.273342681 0.254567611 0.263229809 0.270804413 0.279925419 0.27189167 0.018606795 0.022513438 0.019603055 0.042148405 0.04803347 0.034399765 0.04182045 0.040570886 0.040704339 0.040905347 0.039728717 0.038717519 0.053048955 0.030932935 0.028239407 PIM2(16:0/18:1(9Z)) 0.20854088 0.229448788 0.187767092 0.207954266 0.195197375 0.169339953 0.007138358 0.017642613 0.012021206 0.031177475 0.029508754 0.024469527 0.036058782 0.023559498 0.034470992 0.030714753 0.031894289 0.054267119 0.041195621 0.022010554 0.018826696 enantio-PAF C-16 219.4090184 215.7086548 203.9488918 206.499673 207.0529789 206.1839435 8.437582981 18.35520284 13.43000873 31.32468869 32.00714266 25.24164035 38.17854454 27.25662929 37.61960358 42.50347259 29.46229567 36.67125947 47.46856232 23.50318219 20.94755869 MIPC(d18:0/20:0(2OH)) 1.329059223 1.408029042 1.303842812 1.340261967 1.403696645 1.371991477 0.071146378 0.085586797 0.106084396 0.184291133 0.236287607 0.13156279 0.2836787 0.172304314 0.27224164 0.249622877 0.229311122 0.277195615 0.341506452 0.139136147 0.153970079 "PI(22:1(11Z)/22:2(13Z,16Z))" 0.678440936 0.652102956 0.640042372 0.642563482 0.640927797 0.64643539 0.02272241 0.035303489 0.040152508 0.092848217 0.115217954 0.052553319 0.165920751 0.077186291 0.16321479 0.126468198 0.11066718 0.163387869 0.234300894 0.06010001 0.073182794 Urobilin;I-Urobilin 5.532008541 5.73779684 5.352064902 5.314142339 5.524225126 5.42711095 0.269248649 0.449151203 0.337466803 0.77752971 1.118931822 0.678567446 0.865997867 0.71646784 0.714910552 0.913507254 0.926172779 0.987665509 1.136561267 0.587323411 0.52502034 Estrone Hemisuccinate 4.272565504 4.246198552 4.246115896 3.988430283 4.493225249 4.221341939 0.341749508 0.360207434 0.372801512 0.688922885 0.616561644 0.638069778 0.675844307 0.49660033 0.618619153 0.557269373 0.631137618 0.821181568 0.726081532 0.505005543 0.37336828 Polyporusterone A 2.47989355 2.432135321 2.29698178 2.227491284 2.268004503 2.292270021 0.153192512 0.197114316 0.215578487 0.363447287 0.312424057 0.309423947 0.489129977 0.292980917 0.355657702 0.274800115 0.358233386 0.553680683 0.416896585 0.27494076 0.255774756 Desmosterol 0.296417167 0.275620415 0.283267679 0.229970736 0.29092348 0.267477402 0.018987198 0.023026226 0.022349606 0.042274659 0.037863733 0.036855275 0.047125159 0.036107884 0.041705995 0.033850618 0.044499261 0.055960543 0.044797405 0.032650071 0.030934572 CPA(18:1(11Z)/0:0) 0.632120295 0.65051799 0.60204353 0.621309276 0.682756075 0.65240675 0.043769959 0.04093182 0.044339311 0.065848474 0.09787222 0.054236136 0.086241252 0.052399594 0.113054406 0.103644597 0.101252148 0.26645093 0.119316164 0.287489321 0.053698404 "PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 19.87784103 18.56503477 18.29967447 18.91826269 18.67166011 18.57823704 1.025873124 1.464900704 1.434399568 3.023055031 3.893376639 2.58560128 2.907109354 2.005857647 2.263305706 3.237110663 3.960734325 3.005239697 3.763367531 2.271982876 1.85500449 "PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 17.53338083 18.1378291 16.79764727 17.0500879 17.64654233 17.38345489 0.833795512 1.428746578 1.072088465 2.427562589 3.612971225 2.165315777 2.796973767 2.270616673 2.292813591 2.942832916 2.944020557 3.122143535 3.677214732 1.864302625 1.678965762 "PIP2(18:2(9Z,12Z)/18:0)" 0.342027631 0.386339352 0.346213854 0.324672894 0.322903188 0.320882899 0.024682372 0.030021831 0.020109221 0.054547523 0.044572731 0.054597417 0.068432041 0.039583249 0.052772807 0.047356224 0.039666894 0.067705805 0.057512048 0.044745163 0.03260183 Val Val Gln 0.910978396 0.862383982 0.844823903 0.787723471 0.829434118 0.782494352 0.044989632 0.083707241 0.069526219 0.141512755 0.117547725 0.079742527 0.162547363 0.098714138 0.143935577 0.108684275 0.119075718 0.198864472 0.16513485 0.077623896 0.098063874 "Cytidine 2',3'-cyclic phosphate" 0.295828665 0.285780898 0.308621142 0.325406867 0.343213774 0.358111733 0.018309582 0.031256251 0.022486862 0.04060285 0.044581768 0.04783366 0.078198094 0.03466117 0.043852775 0.059341539 0.064646246 0.058592506 0.050072052 0.043116142 0.025218459 "CL(1'-[18:2(9Z,12Z)/0:0],3'-[18:2(9Z,12Z)/0:0])" 1.445145442 1.424786819 1.464129295 1.141004144 0.800227058 0.713124223 0.055629484 0.124960796 0.110779662 0.188650864 0.119990803 0.127803152 0.212889587 0.161651191 0.187495268 0.167662935 0.192508102 0.218075123 0.198560154 0.139744653 0.138546614 "PC(O-16:2(9E,10E)/0:0)[U]" 9.185271194 9.080339159 8.813436949 8.512500994 8.935468472 8.869295577 0.581173883 0.75334066 0.833049766 1.400489261 1.167357587 1.159915979 1.813304204 1.08818595 1.367910734 1.047365797 1.390716091 2.08023219 1.590044339 1.013314246 0.990702043 PI(16:0/12:0) 0.460399929 0.442726886 0.473366725 0.474375444 0.493972597 0.484552377 0.026597707 0.028367288 0.031642696 0.065191291 0.06055442 0.047687898 0.077089866 0.050708841 0.064910977 0.062755986 0.065103029 0.212928495 0.081095186 0.052782933 0.038967259 TG(16:0/20:3n6/16:0) 2.229431989 2.287057749 2.206996575 2.22085754 2.165174241 2.192053548 0.159661422 0.177616174 0.184633222 0.292763356 0.309697313 0.291376901 0.354868486 0.23424753 0.296116746 0.258766116 0.32912314 0.391107566 0.385061034 0.23854877 0.206734553 Suillin 0.64739079 0.61227067 0.600144861 0.521609053 0.567709822 0.645207516 0.041555376 0.05276589 0.048660345 0.093262498 0.074590348 0.081899931 0.106120835 0.072961713 0.095313193 0.074015154 0.09453563 0.131702295 0.098514815 0.065697118 0.05973423 N-arachidonoyl glycine 0.160364904 0.148069609 0.154710987 0.139026786 0.147899826 0.152584935 0.011873339 0.01244693 0.012869481 0.031923348 0.020927067 0.02374037 0.024212541 0.017406717 0.025444455 0.019618513 0.020999101 0.022834393 0.024430636 0.019239857 0.010297099 O-(17-carboxyheptadecanoyl)carnitine 0.574896375 0.565575602 0.555345136 0.339295211 0.555839439 0.539935036 0.025976423 0.030283381 0.032286559 0.059147631 0.046820014 0.052886337 0.077853879 0.045033944 0.055441058 0.040802186 0.060300571 0.089217585 0.070055254 0.043002075 0.041063837 N-(a-Linolenoyl) Tyrosine 0.203271156 0.208500201 0.177349478 0.166285078 0.196542058 0.191729389 0.01321547 0.016730863 0.016222738 0.027506211 0.024472471 0.027095711 0.031374674 0.022461507 0.026968691 0.022644165 0.028054761 0.041763929 0.032720183 0.022285686 0.018153125 PC(O-20:0/O-20:0) 0.141364167 0.151518785 0.151728208 0.154611008 0.13195524 0.147454902 0.010786801 0.010170367 0.012938031 0.020709326 0.020332255 0.019102245 0.029376705 0.017018206 0.02361417 0.019406959 0.024511847 0.029765687 0.026981147 0.016590508 0.016639041 Sericoside 0.816298586 0.875727429 0.846146572 0.813101099 0.79227873 0.794150314 0.048965889 0.077587169 0.077653181 0.125150876 0.119464846 0.109017032 0.17855789 0.090191469 0.124969567 0.100342246 0.143057401 0.160435099 0.155278431 0.09349804 0.087201534 His-Phe-OH 0.294602839 0.289032881 0.261722272 0.262884165 0.3076161 0.28825995 0.022921683 0.025242864 0.027594896 0.045431387 0.034698157 0.041805892 0.057154326 0.035476911 0.042439249 0.037129773 0.04531509 0.060288824 0.047480095 0.033528006 0.029334412 L-L-Homoglutathione 0.730100724 0.596840194 0.668466078 0.679232807 0.671116908 0.687726875 0.05981982 0.069196345 0.079244971 0.095598635 0.107322346 0.087870933 0.143426421 0.09464972 0.08108936 0.111855207 0.112670299 0.120249314 0.089476371 0.09020469 0.054706814 Tyr Tyr Ser 0.533445588 0.49517482 0.464597787 0.462626432 0.4751479 0.465376257 0.043270407 0.048397151 0.038216226 0.063286592 0.085659381 0.067065785 0.086755179 0.061585442 0.064575709 0.069602858 0.082274218 0.096481767 0.086482631 0.053169952 0.03513568 N-Benzooxazol-2-yl-guanidine 0.45634094 0.407551873 0.418110019 0.413265126 0.557266775 0.485902206 0.033174321 0.041258671 0.039113486 0.067953794 0.071463651 0.066685509 0.092947426 0.05793632 0.05839965 0.074037796 0.072478452 0.099447835 0.095827863 0.051439599 0.045495033 "PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:3(6Z,9Z,12Z))" 0.194996698 0.19715441 0.167002591 0.172180849 0.168728183 0.166610229 0.011204111 0.015325387 0.015286979 0.025095514 0.028343132 0.02300271 0.03093565 0.020447875 0.02549718 0.026644395 0.027983813 0.041627479 0.029238937 0.020135634 0.018025015 Val Pro Gln 1.196648171 1.033623254 1.122837699 1.144230951 1.13470253 1.147216102 0.085244576 0.122607367 0.125133534 0.181447564 0.166534723 0.176168847 0.199943414 0.154135962 0.152191262 0.149581812 0.169340466 0.220667628 0.189088603 0.151663701 0.074905522 PI(13:0/0:0) 1.949408416 1.828791138 1.720963098 1.685878096 1.745705316 1.694781744 0.125260842 0.133901324 0.163909907 0.232600348 0.364226619 0.225639325 0.419017281 0.223711385 0.358574568 0.28737 0.380834642 0.436267803 0.504698758 0.260681438 0.250999965 Leukotriene D4 methyl ester 0.359099066 0.382984761 0.255979482 0.344012046 0.371460289 0.284875364 0.025186267 0.021865508 0.037777682 0.04394021 0.086299382 0.033928111 0.059270458 0.043629028 0.050804808 0.053508767 0.075173592 0.058543823 0.073848325 0.033064139 0.027727019 NeuAcalpha2-3Galbeta-Cer(d18:1/20:0) 13.19356249 13.56353837 12.78108789 12.66030523 13.13017288 12.89518951 0.351250645 1.172565344 0.658880788 2.162136757 1.861762749 1.314629568 2.706695614 1.752772061 2.902208253 3.110102651 1.509792843 1.463393798 3.487958731 1.560275245 1.35010903 Harderoporphyrinogen 3.680951036 3.637303187 3.601497728 3.646187463 3.782301552 3.717313473 0.308131981 0.352789363 0.335112478 0.520208863 0.623351531 0.510271559 0.55171619 0.491982577 0.430088125 0.344830944 0.777421387 0.699205496 0.539177757 0.44297641 0.375802322 Norlithocholic acid 16.303104 14.80153537 16.27191852 16.23341305 16.9011879 16.81101454 0.870321946 1.260981883 1.206918825 2.538066665 3.425411095 2.28150039 2.479979969 1.714679224 1.845851383 2.999346236 3.219846692 2.711863853 3.315323712 1.923341245 1.607431315 "N-Acetylgalactosamine 4,6-disulfate" 0.115047702 0.129826155 0.12159883 0.11168404 0.114694012 0.111223124 0.007864238 0.010436869 0.011482213 0.016504556 0.016521924 0.016034081 0.025790095 0.012365469 0.014782741 0.018127725 0.019412814 0.019320596 0.016905535 0.014335814 0.010258368 CL(8:0/8:0/8:0/15:0) 1.974386025 2.083933605 1.941946806 1.941844562 1.956830477 1.985146399 0.085667878 0.124152659 0.136135786 0.27405373 0.411689851 0.190117952 0.400493303 0.250758446 0.420818111 0.372706997 0.38760923 0.441066548 0.530626702 0.170514645 0.205581084 CPA(18:0/0:0) 1.128396385 1.175259109 1.097304285 1.128775406 1.139961253 1.091245554 0.06751032 0.080064721 0.070818343 0.149329635 0.168700443 0.137054433 0.15601584 0.131268544 0.152373675 0.155844736 0.164432427 0.209572569 0.183104353 0.103316409 0.092370447 "TG(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:3(9Z,12Z,15Z))" 0.079595274 0.083396045 0.082136517 0.063585726 0.074834533 0.073816292 0.006722026 0.006608527 0.00713819 0.010844012 0.010989412 0.011072463 0.012512001 0.009379809 0.012790758 0.010264439 0.012318214 0.013917547 0.012449891 0.009098244 0.007830811 Teasterone 0.745535686 0.803560982 0.798624315 0.703009424 0.759676662 0.738170148 0.058996726 0.069521314 0.064630521 0.11799608 0.107661257 0.107490656 0.149234381 0.091505241 0.112124347 0.093177387 0.118380636 0.173172582 0.13659459 0.088156423 0.087964951 DG(21:0/22:1(13Z)/0:0)[iso2] 0.239588772 0.226541901 0.193701798 0.226401439 0.209685168 0.208993187 0.013866219 0.018390836 0.021479902 0.032739779 0.036546916 0.030054795 0.04106706 0.028058732 0.030713712 0.027878261 0.043446987 0.044009005 0.042369211 0.025429838 0.023542045 Neu5Aca2-3Galß1-3GlcNAcß-Sp 0.15818417 0.167851086 0.147213316 0.140579103 0.144591926 0.147683383 0.0134968 0.01357511 0.012952892 0.027417366 0.023958988 0.023391914 0.02693189 0.017799437 0.022854394 0.01839399 0.024215095 0.029094568 0.02141396 0.018296836 0.013706413 PE(16:0/18:1(9Z))-15-isoLG lactam 0.786720027 0.84039678 0.740941856 0.730828455 0.77915624 0.71960524 0.015788433 0.06448742 0.028340976 0.124099227 0.114288985 0.067927396 0.161955549 0.102510965 0.222339415 0.256053616 0.079678659 0.109138527 0.262776238 0.075086544 0.086071213 Tyr Thr Gln 0.219323058 0.270163067 0.270554638 0.253897593 0.250247048 0.250559135 0.020461541 0.02315736 0.023316715 0.037875261 0.042497817 0.037501755 0.048435154 0.030415667 0.040191854 0.036942258 0.03958032 0.05328351 0.04395335 0.032115733 0.030116734 "Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate" 0.497157376 0.520050628 0.474592487 0.49014008 0.522186403 0.49408963 0.034456231 0.03863965 0.046744199 0.073631132 0.08069824 0.065565765 0.073266373 0.057253509 0.072635546 0.068529937 0.084292226 0.08311835 0.088038698 0.060568706 0.057969589 "TG(20:5(5Z,8Z,11Z,14Z,17Z)/20:3(5Z,8Z,11Z)/20:5(5Z,8Z,11Z,14Z,17Z))" 0.083043856 0.085768303 0.089857715 0.070741281 0.079298618 0.077141763 0.006640159 0.006966072 0.007936159 0.013161767 0.011962137 0.012327482 0.01503283 0.010258119 0.011771358 0.010032569 0.014737092 0.01693521 0.013340304 0.010336491 0.009522471 PGP(i-12:0/i-15:0) 0.164520505 0.160187853 0.156815622 0.15130981 0.156199438 0.163697714 0.011241761 0.012461853 0.01166022 0.023802529 0.022446417 0.022723053 0.024906589 0.018480061 0.02083066 0.019329829 0.024138011 0.031274449 0.025654915 0.01730295 0.01475436 "PC(20:4(5Z,8Z,11Z,14Z)/0:0)" 26.13014482 26.45711024 22.5666335 23.04170168 23.4667343 23.24449278 1.297044544 1.999568612 1.993516121 3.280856049 4.321558892 3.228616153 4.14805656 3.08578823 4.127411947 3.727547907 4.126945315 5.449051202 4.815692321 2.437653492 1.922048411 "PS(22:2(13Z,16Z)/24:0)" 0.12517164 0.11776844 0.118342534 0.099161094 0.102927871 0.103298079 0.010299305 0.010037366 0.010287444 0.016585436 0.015352744 0.014419828 0.016212945 0.011633329 0.014476931 0.013269058 0.018244378 0.020892593 0.017410492 0.011724185 0.010678135 Asp Asp Asn 4.055998677 4.043438989 3.823792768 3.672369727 4.094793625 3.900987957 0.293409407 0.349896218 0.357767038 0.602315512 0.560231813 0.580036174 0.710073152 0.461088457 0.553597226 0.516138843 0.64084331 0.831882339 0.687337803 0.457315206 0.410518345 "PC(20:3(8Z,11Z,14Z)/0:0)" 60.88108252 64.21446913 61.43155364 58.28220357 62.76360626 61.91549796 2.884157643 5.41579009 4.268234588 8.724789303 9.387543079 8.264290885 10.24422345 7.85015525 10.52724997 10.17258259 8.958821685 12.29795904 11.44796389 6.671810887 5.953039664 PE(24:0/24:0) 0.132306785 0.133105564 0.138956239 0.126827266 0.124519218 0.114522169 0.013534 0.010983874 0.012807098 0.019245894 0.021922901 0.019758552 0.023980653 0.016976935 0.019272085 0.018289281 0.022402626 0.029357376 0.024661332 0.016218109 0.013357735 CL(8:0/8:0/8:0/i-12:0) 0.523448896 0.562010158 0.542193973 0.490403024 0.484400328 0.463605647 0.039212898 0.041933227 0.046309438 0.078902487 0.085033239 0.084273051 0.097930425 0.064679339 0.071854092 0.060937119 0.073906311 0.105417407 0.089010389 0.070959238 0.058048193 Cloßsone butyrate 0.213248146 0.228509093 0.216943317 0.183381556 0.183110495 0.167130804 0.015463813 0.012381711 0.015670859 0.025243556 0.022524717 0.025034725 0.029283288 0.017572017 0.022430222 0.018690096 0.021260734 0.046438754 0.026566538 0.022901967 0.016916876 Glutaminyllysine 0.102647058 0.091729091 0.108268608 0.102860262 0.109094601 0.105810395 0.00639293 0.010344383 0.010900431 0.01596769 0.018515976 0.014362887 0.01979317 0.014652691 0.017933007 0.012595252 0.021477032 0.021893597 0.019016442 0.013043283 0.012013141 "TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 14.22501721 15.25989201 13.65898819 13.35231539 14.02613158 13.99438066 0.254650612 1.175339666 0.484543853 2.174490781 2.002499768 1.249484337 3.110107526 1.818523518 4.292988095 5.071560911 1.462209742 1.957044539 5.000988108 1.39176968 1.563681867 PS(O-18:0/16:0) 1.649459012 1.675062813 1.677622298 1.769883959 1.602971689 1.675028682 0.07149912 0.16637198 0.133146824 0.244278485 0.26548798 0.194594777 0.321242268 0.194015076 0.258166892 0.197783515 0.263820191 0.381766684 0.361438537 0.180302908 0.193445325 O-Arachidonoyl Glycidol 24.75138463 23.49633376 24.13065559 24.04596672 24.71805205 24.58539756 1.319637646 1.83267896 1.903419366 3.376656208 4.404980118 3.166907953 4.757162102 3.158130005 3.848492077 3.606239839 4.472050066 5.237823734 4.856668148 2.270520074 2.056815497 Palmitamide 0.114669145 0.122066734 0.136534584 0.116158806 0.131293874 0.134316543 0.009521525 0.010769969 0.010843815 0.019209485 0.017545917 0.017823884 0.019069649 0.014297934 0.017552117 0.018647272 0.019993895 0.020222938 0.020785127 0.013877813 0.012415431 N-stearoyl valine 1.041183429 0.934537702 0.949078265 0.904259525 0.931343091 0.927470482 0.071750034 0.084246259 0.081149106 0.145009512 0.139747147 0.142924712 0.162952247 0.114084841 0.139035664 0.121977363 0.154516842 0.19189422 0.166431877 0.113062717 0.102786385 SM(d18:1/26:0) 0.617063402 0.572416462 0.580661781 0.619157949 0.569451116 0.579519955 0.048523999 0.05406242 0.057921147 0.084824193 0.092201819 0.089528487 0.112683063 0.074980034 0.086291255 0.073040092 0.10385644 0.116916932 0.106334569 0.07085855 0.059656809 N-docosahexaenoyl GABA 7.046765719 6.759114819 6.986788925 6.868813179 7.204436083 7.081918727 0.419528845 0.488955172 0.625843455 0.982108119 1.271928882 0.850002769 1.02692014 0.776166527 1.029318356 1.137715857 1.28892642 1.140935281 1.27077495 0.80628595 0.801467492 Imidazolelactic acid 0.994021542 0.930146632 1.048486908 0.838166963 1.127886331 0.951369382 0.060368139 0.079054578 0.089925017 0.145720628 0.145266082 0.142857027 0.17253568 0.118026635 0.147818936 0.141970277 0.170912331 0.204982253 0.197848539 0.126924642 0.116379058 Deoxycholic acid disulfate 0.180759227 0.165918715 0.143899871 0.161213262 0.16121682 0.154287589 0.009103658 0.012702577 0.011170832 0.020833124 0.024587837 0.019117979 0.026089542 0.022588996 0.018830459 0.026752409 0.019681675 0.024075522 0.023501772 0.013928993 0.013031938 PA(20:1(11Z)/0:0) 7.600162492 7.874784911 7.080175287 7.002327634 7.348887379 7.161291301 0.375585649 0.633379282 0.528765751 1.074698062 1.105036306 1.030199966 1.252861612 0.89991968 1.197222721 1.200573156 1.107882247 1.368876519 1.378369713 0.800246876 0.731741105 Retinol 0.446810456 0.395796885 0.439383346 0.41366445 0.414117295 0.437026041 0.020060684 0.033402353 0.033119327 0.059261999 0.079194094 0.056389459 0.095134612 0.055075215 0.067648817 0.060565898 0.080953162 0.10010679 0.085171808 0.039449059 0.034641294 PIM1(19:0/18:1(9Z)) 0.425897857 0.371379083 0.407356105 0.333595097 0.483242775 0.342636291 0.029662443 0.031686841 0.027482299 0.06213994 0.05103525 0.060249124 0.073240718 0.050486033 0.046397377 0.047192339 0.055634333 0.07518834 0.067296011 0.043780293 0.038992537 PA(a-25:0/a-25:0) 0.077583553 0.072842908 0.076068985 0.069868311 0.07976415 0.075536543 0.005396419 0.006499895 0.007173818 0.011534363 0.009900379 0.010753745 0.015572291 0.009046068 0.011469582 0.009642868 0.012570915 0.016536373 0.014541267 0.008820971 0.008986676 "TG(22:5(4Z,7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z)/o-18:0)" 0.099047235 0.090965075 0.086620891 0.085015195 0.084660836 0.09384492 0.0077006 0.006551119 0.006643598 0.010077857 0.0120092 0.010284322 0.012880946 0.008224019 0.010463372 0.011957281 0.012313668 0.015549186 0.015334003 0.009024531 0.008380259 S-(2-carboxypropyl)-Cysteamine 2.233287643 1.954133053 2.17127029 1.981821794 1.998431122 2.106485515 0.138605723 0.202744926 0.191705162 0.311153728 0.33126573 0.2960279 0.373070501 0.261333769 0.321815905 0.333366165 0.369802865 0.469224716 0.36637204 0.236070447 0.216547393 Thr Asp Glu 0.787063425 0.79385047 0.637246784 0.689721466 0.790282422 0.675183656 0.060996065 0.064332341 0.063598561 0.119438663 0.119663747 0.119533652 0.120861505 0.093375591 0.117103746 0.11377883 0.116222283 0.155183691 0.119686604 0.09067648 0.06812362 PI(22:0/22:0) 0.0666531 0.069552597 0.072960401 0.063699049 0.069603763 0.063541088 0.004676207 0.005963596 0.006346537 0.009203774 0.009556073 0.009766464 0.01242069 0.008886501 0.009770995 0.008504464 0.012752033 0.013538819 0.011536132 0.008075463 0.00691991 PC(13:0/0:0)[U] 14.01461244 13.42786818 13.78759554 13.44021548 14.02433289 13.80265608 0.883722152 0.992575113 1.273759682 2.018606117 2.490941593 1.763055299 2.034348765 1.534350796 1.993437335 2.189289887 2.551680371 2.008164853 2.412332979 1.650929209 1.5762989 CL(8:0/10:0/10:0/a-13:0) 0.243088431 0.323334156 0.085749459 0.27513532 0.301285622 0.292467928 0.014196599 0.015910368 0.022293384 0.037877514 0.04895369 0.025353228 0.051991669 0.034339278 0.061100866 0.0531877 0.051344608 0.058444217 0.085606218 0.027767448 0.034921332 TG(14:1(9Z)/14:1(9Z)/14:1(9Z)) 1.052350791 1.110287707 1.118892423 1.057361057 1.080785299 1.096282506 0.028382256 0.09663475 0.087288253 0.156945799 0.16127429 0.104265928 0.211229899 0.109845126 0.169211896 0.140525587 0.168626281 0.218731001 0.192625609 0.125017213 0.121220073 Dihydrodaidzin 0.166167439 0.140535361 0.156507208 0.13933052 0.156388252 0.162598759 0.013260698 0.012635676 0.014659237 0.022065256 0.024979504 0.021708117 0.025836782 0.018286202 0.020958264 0.019741079 0.02567758 0.031770862 0.024928151 0.017251526 0.015148681 Glu Glu 0.170201627 0.167385888 0.205977304 0.290073848 0.273338297 0.306811424 0.009404842 0.022084987 0.022265858 0.040406206 0.029301887 0.04354324 0.071977729 0.028731007 0.043311403 0.047431344 0.063576104 0.058571974 0.047804526 0.037491237 0.022730606 SM(d18:0/26:0) 0.470723073 0.439961755 0.406635282 0.418921921 0.389554564 0.398817731 0.049513749 0.033112034 0.030346221 0.056389609 0.051836777 0.042852023 0.048427146 0.042228188 0.044346483 0.049890281 0.04489969 0.059297525 0.058000985 0.044398793 0.034149703 dihydroxy-fumaric acid 0.228243873 0.208235437 0.233306281 0.236295908 0.247119873 0.230056587 0.014787026 0.019831992 0.021198347 0.033059794 0.033979692 0.032992916 0.039915332 0.029779989 0.032445836 0.03313396 0.04433133 0.048542307 0.045112285 0.025857146 0.023092672 Orotic acid 0.234240041 0.180382465 0.264330169 0.273363284 0.265948757 0.297481842 0.013659068 0.023642657 0.02352831 0.037924672 0.03283872 0.039831593 0.05012099 0.033106664 0.033481734 0.033024114 0.045492823 0.067764921 0.044871324 0.036232762 0.027745867 Nutriacholic acid 58.54135506 58.37953952 59.66091082 57.10902068 61.06812169 61.37259186 4.219624236 5.028290067 5.247915292 8.902170319 8.368193766 8.85591439 9.909892802 7.114307272 8.925116057 7.737336984 9.743847975 13.12070867 10.29056159 7.104179994 6.371177171 N-arachidonoyl glutamine 3.612657211 3.513167943 3.584048809 3.465620484 3.643933485 3.572696043 0.229687032 0.256801869 0.331273058 0.507877888 0.638368574 0.470299967 0.530366256 0.393307036 0.501855403 0.556241876 0.673178679 0.534671373 0.60395986 0.424097888 0.393104519 "PI(20:4(5Z,8Z,11Z,14Z)/0:0)" 14.20055677 14.38168912 13.64423312 13.13764067 13.36623059 13.26492504 0.574712242 1.110825029 0.898088718 1.740430232 2.428195269 1.733408742 3.220643019 1.571521455 2.313422871 1.989377711 2.316865735 3.280959228 2.65426991 1.163804359 1.061302399 "PE(DiMe(9,5)/DiMe(9,5))" 4.9916674 5.101589656 4.712404508 4.09823137 4.717074247 4.529840468 0.330384955 0.422461729 0.460567899 0.712268487 0.587259836 0.588754366 0.976556777 0.560851748 0.744301442 0.542599536 0.749395798 1.138441486 0.867290523 0.492968567 0.542392706 Tyr Thr His 0.365612097 0.356619238 0.342739843 0.345650371 0.347360023 0.349093221 0.028261134 0.031189014 0.02949253 0.051099857 0.051883912 0.053776683 0.058891509 0.039646615 0.047718379 0.040529454 0.051442298 0.064075429 0.053572917 0.04085728 0.03247072 "PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 0.915793548 0.915906199 0.854798298 0.87516126 0.859638591 0.852066375 0.044120745 0.070033647 0.060026302 0.129736098 0.147344119 0.098929085 0.21681456 0.111430703 0.13760335 0.114404351 0.138516272 0.160580141 0.183964028 0.075838315 0.093162654 Tyr Leu Arg 0.157019965 0.168184423 0.185784086 0.191305842 0.208239156 0.201487708 0.01088808 0.015154939 0.013540914 0.023023747 0.034738959 0.025293574 0.04014678 0.023915595 0.026507989 0.028568171 0.039752408 0.04122962 0.038896082 0.022021886 0.021514835 "PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z))" 0.456697103 0.486471673 0.408492334 0.427212887 0.42687655 0.409877458 0.015026892 0.036834762 0.025456739 0.060876092 0.063834774 0.055272504 0.07911319 0.048292523 0.075996703 0.062015238 0.059295766 0.081948038 0.07886302 0.041880699 0.040950497 Trp Thr Met 1.181305275 1.129202825 1.200803997 1.187870137 1.243764186 1.256157994 0.168083058 0.127178713 0.103662011 0.236137882 0.191185133 0.145297223 0.170787984 0.174290421 0.154035038 0.141361979 0.199768552 0.154591524 0.213343126 0.176308848 0.084002179 MIPC(d18:0/26:0) 0.170504684 0.179719761 0.190635161 0.160018594 0.170472476 0.173927676 0.011574093 0.015409307 0.016480483 0.025813702 0.023613641 0.026472665 0.03069708 0.021904822 0.026680022 0.022686541 0.02840464 0.030978975 0.028896417 0.020921709 0.017204779 "PI(20:3(8Z,11Z,14Z)/0:0)" 3.212326891 3.216083495 3.060996734 3.075687337 3.142460269 3.079509782 0.11111416 0.228731805 0.166842494 0.404980088 0.550476116 0.248354921 0.789450065 0.369269782 0.520796056 0.465365321 0.486808185 0.699229575 0.756591938 0.221855811 0.350930066 "PA(22:1(13Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 5.496573739 5.136489882 5.283101512 4.913687613 4.839920117 5.455990921 0.330287603 0.503302603 0.431132009 0.788483952 0.762529459 0.860700888 0.980574391 0.657351896 0.787821972 0.672074463 0.821800768 1.080991261 0.890099071 0.641995426 0.497010155 PI(17:1(9Z)/0:0) 0.580704053 0.568759754 0.538809817 0.538016012 0.561925201 0.548041607 0.0229993 0.045050972 0.036449738 0.070809651 0.102520819 0.057646173 0.112682888 0.069517748 0.090591995 0.085402593 0.095665444 0.142260168 0.122126885 0.046061138 0.056384492 CL(10:0/10:0/11:0/i-17:0) 0.078747816 0.073538964 0.073676351 0.073810743 0.078370221 0.074778483 0.005190752 0.006678127 0.007275043 0.010615334 0.011682438 0.011608358 0.012192704 0.009466066 0.011465901 0.009316779 0.013895597 0.016145619 0.014568347 0.009719844 0.007848053 Galabiosylceramide (d18:1/26:0) 0.141275443 0.143303338 0.143454205 0.147108011 0.13975184 0.14621291 0.010922322 0.012398928 0.013356776 0.020566858 0.022683022 0.020796932 0.028214102 0.017250846 0.021519782 0.017784908 0.02502266 0.026228268 0.025862374 0.016059738 0.015208598 "MGDG(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z))" 3.154107759 2.996445618 2.971489155 2.615611463 2.885209094 2.833737081 0.211009927 0.248598353 0.280645572 0.476002539 0.400249777 0.419003815 0.397923321 0.351164235 0.391154416 0.378178124 0.40394939 0.507794188 0.480227268 0.325447508 0.263547025 D-Glycero-D-galacto-heptitol 0.07479011 0.080557558 0.07297708 0.069509223 0.067918825 0.060638826 0.005184803 0.005851834 0.006769996 0.011726558 0.009761219 0.011247764 0.014811524 0.010814216 0.010830388 0.009846393 0.013291453 0.014510094 0.013986582 0.00789387 0.007180024 Palmitoleamide 0.082251723 0.062370906 0.083803066 0.093661546 0.092814428 0.075475343 0.00489027 0.008214284 0.005776975 0.014255186 0.011987494 0.013264974 0.016718544 0.008854479 0.01817232 0.012194378 0.017894981 0.015608178 0.01498167 0.009999741 0.009485839 Phytanol 0.874297866 0.895333733 0.844493519 0.790432531 0.880608804 0.869511065 0.061648656 0.07490538 0.077224363 0.133774493 0.115858459 0.131113485 0.149805193 0.106842892 0.133923538 0.108873442 0.142263838 0.186187323 0.149629822 0.102041684 0.094871847 Gulonic acid 0.320534338 0.299479395 0.343121575 0.36279195 0.522214026 0.465323688 0.026060595 0.023163185 0.032641794 0.082011371 0.063156192 0.054835795 0.04666868 0.039514969 0.051581342 0.056789223 0.054524048 0.068054532 0.091097051 0.041925779 0.031379922 PIP2(16:0/18:0) 1.14730925 1.084626448 0.894866515 0.724358575 0.658169843 0.754817528 0.057387114 0.06493348 0.066173756 0.141246772 0.074152839 0.129107408 0.186567327 0.076507409 0.12903296 0.101930514 0.107255661 0.234135399 0.143859091 0.088201597 0.080504084 D-Mannosyl-1-phosphoundecaprenol 0.070447139 0.069726328 0.074649386 0.067576828 0.069718529 0.067015057 0.004768841 0.006214916 0.007130905 0.00982606 0.011007612 0.010534752 0.013037056 0.00802491 0.011260684 0.009111284 0.012657758 0.01448297 0.012362683 0.008647096 0.007222575 Arg Glu Arg 2.958465353 3.00424324 2.810523551 2.770715456 2.916348923 2.882302065 0.174270667 0.219611118 0.257841568 0.400536104 0.485392385 0.403426735 0.46989478 0.33458674 0.444132805 0.447857435 0.522880521 0.524866584 0.531141154 0.321769804 0.290510212 "TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:4(7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 0.096173994 0.103088449 0.089353283 0.095266945 0.094260468 0.095221809 0.006506026 0.00787564 0.008388097 0.013316667 0.014821351 0.013242197 0.01670326 0.01134779 0.01211349 0.012337107 0.014669867 0.016746989 0.018731654 0.009750544 0.00902847 "PC(20:5(5Z,8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,14Z))" 196.9951462 192.6898511 189.4591578 176.4499093 185.4246728 186.1805791 12.22255089 17.22196216 14.81131832 27.44652719 25.94765315 29.77343904 34.76656833 23.08114445 27.95701225 23.70943839 29.31536969 39.29410825 32.6391168 21.91458352 18.6126657 PS(18:1(11Z)/15:0) 3.163406994 3.074525874 2.874839049 2.822849113 2.972844584 2.807172245 0.234344384 0.216308523 0.279949543 0.485847242 0.408902052 0.463599826 0.480009753 0.377216732 0.40027674 0.350844907 0.448138655 0.595056553 0.475414027 0.338402238 0.267356845 Myristic acid(d3) 0.037797321 0.042778429 0.044303066 0.044507984 0.0515343 0.051815036 0.002951105 0.003825062 0.004586806 0.006596462 0.007527198 0.00718177 0.007062707 0.005688206 0.006858857 0.006073615 0.007740732 0.009085498 0.007921417 0.006521281 0.004786412 "PG(22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 3.241453725 3.143792454 2.977694472 2.877509337 2.943720055 2.908683278 0.145758449 0.246258272 0.214501847 0.502878145 0.398957211 0.548303032 0.805028595 0.460583976 0.650748503 0.353041488 0.557772294 0.864578804 0.490135999 0.348323912 0.224282675 D-allo-Isoleucine 0.122255428 0.108166238 0.095714168 0.108557846 0.117818417 0.106261665 0.009054095 0.010906746 0.011374903 0.015926406 0.015932849 0.01700204 0.018943036 0.013361726 0.014337277 0.014196647 0.017462343 0.017979244 0.019810094 0.013313678 0.010542675 "PG(18:3(6Z,9Z,12Z)/12:0)" 1.246285468 1.288268333 1.296090847 1.355922494 1.278137996 1.299425283 0.079440103 0.119710047 0.122829726 0.217842181 0.200369271 0.205282882 0.266439372 0.149055218 0.211126799 0.154705031 0.222120246 0.213166572 0.244521253 0.165843236 0.144867941 "PI(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z))" 1.974839449 2.009203547 1.990119239 1.745834143 1.829822294 1.769010793 0.114763262 0.14640319 0.16067945 0.279579441 0.282971448 0.300398883 0.383551387 0.235158125 0.29718133 0.304853403 0.423516209 0.424620223 0.338568122 0.218461262 0.184327104 "TG(18:0/18:3(6Z,9Z,12Z)/18:0)" 1.213771412 1.1751923 1.109936269 1.170101719 1.071417811 1.125154344 0.072838664 0.096477524 0.103175869 0.159343796 0.171822426 0.157984418 0.189869187 0.121632349 0.156292357 0.138528042 0.180561279 0.199087313 0.200748702 0.121203903 0.111513227 "PS(DiMe(11,5)/DiMe(11,3))" 0.113589301 0.132340936 0.159026713 0.159911955 0.177024959 0.176568202 0.009244989 0.011058014 0.012819596 0.018948625 0.018866762 0.02018689 0.040140973 0.017932165 0.025675281 0.028329307 0.039644591 0.049363632 0.029448314 0.017321657 0.015630802 Maleylacetoacetic acid 1.091770458 1.086665829 1.053578275 1.057911814 1.086746316 1.058854854 0.059151605 0.091277648 0.093908398 0.152281971 0.149034404 0.169290166 0.223457288 0.111134308 0.144223229 0.19618768 0.234985459 0.217257416 0.174353841 0.128807532 0.09515208 "PS(MonoMe(13,5)/DiMe(13,5))" 0.481185786 0.513192332 0.483029435 0.458948579 0.498783222 0.500658882 0.042406259 0.033722396 0.025474044 0.109755011 0.09108973 0.038177557 0.059178719 0.086537599 0.106743921 0.128670139 0.057944093 0.042123899 0.136062508 0.061256973 0.044319808 "PE(20:3(8Z,11Z,14Z)/0:0)" 10.4261984 10.79801829 9.923752789 9.764880228 10.23862451 10.12456335 0.876189151 0.834765545 0.759067622 1.917947581 1.713789071 1.179105635 1.457884337 1.482541307 1.807212229 1.871295981 1.384285655 0.986910523 2.127732432 1.292297586 1.008109805 "TG(18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z)/o-18:0)" 0.072651017 0.072349199 0.071679189 0.071172594 0.073126148 0.070117229 0.004709639 0.006074981 0.006710692 0.010269121 0.010395112 0.010519969 0.012555656 0.008386834 0.011735757 0.00992664 0.012900209 0.015358014 0.013147618 0.00809373 0.007319845 omega-Hydroxyphylloquinone 0.091497004 0.080457852 0.07786623 0.075609502 0.079159872 0.082382581 0.004941279 0.007097472 0.007531762 0.012016053 0.011664282 0.011932893 0.014744085 0.00929205 0.012642383 0.010020668 0.013729641 0.016189116 0.013317294 0.00929473 0.008254689 PE-NMe2(24:1(15Z)/24:1(15Z)) 0.184322924 0.176519002 0.167277693 0.16948478 0.168593951 0.154675871 0.015788324 0.012649395 0.011464601 0.022260911 0.020997166 0.021297429 0.02081687 0.015617633 0.019896953 0.020049427 0.019590435 0.025431699 0.024732564 0.017187507 0.013761065 Asp Arg Asn 0.089301305 0.094703149 0.089139801 0.084454547 0.092245789 0.083408028 0.007886994 0.008580213 0.008358979 0.014782397 0.013739806 0.014454719 0.015457242 0.010899447 0.015260379 0.013610886 0.01640579 0.016863225 0.017641316 0.010575297 0.00976707 PS(15:0/14:0) 0.085199623 0.080834919 0.093216591 0.088020683 0.081715062 0.094931946 0.005116816 0.009245243 0.008346239 0.011455236 0.013746911 0.012573772 0.022931829 0.009685848 0.012697373 0.011015906 0.014999012 0.017414565 0.020217848 0.011429064 0.010386203 isovaleryl-L-carnitine 0.706029885 0.764793121 0.729934874 0.750226759 0.782646683 0.794078139 0.033098519 0.055263031 0.066338747 0.098549465 0.137875812 0.113241419 0.160535231 0.105906412 0.115941868 0.107105052 0.159821826 0.186354 0.132763723 0.09157026 0.066126525 Leu His Asn 4.882662106 4.878965771 4.890475182 4.630468357 4.680993651 4.872112545 0.348462887 0.422286418 0.442916656 0.67522523 0.691127582 0.713655746 0.782753416 0.551651416 0.675309326 0.60622402 0.770005154 0.957601931 0.79864995 0.557444199 0.48447692 "PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(7Z,10Z,13Z,16Z,19Z))" 2.538860595 2.546571634 2.555578932 2.321982576 2.433658778 2.374141913 0.082391736 0.261653773 0.21895486 0.443182311 0.311229733 0.293321485 0.660924569 0.293829262 0.484212774 0.339581211 0.412081931 0.676726324 0.553230391 0.271583378 0.334658942 PC(2:0/O-18:0)[U] 0.684691034 0.712174564 0.656319971 0.642220224 0.659794519 0.655455375 0.059475378 0.054666931 0.047832397 0.099905591 0.114192618 0.095361855 0.123003508 0.077775621 0.078324496 0.066704465 0.120081125 0.089678531 0.132943722 0.118055161 0.094835727 "PI(17:0/18:3(6Z,9Z,12Z))" 2.675191479 2.597813209 2.535766106 2.416845431 2.229243546 2.269136277 0.159887993 0.216933851 0.227128598 0.364646409 0.316222526 0.346419444 0.499503328 0.308963227 0.364656368 0.265334183 0.397333894 0.545825931 0.443746855 0.260304551 0.261545064 "PC(20:3(5Z,8Z,11Z)/16:0)" 257.4647486 257.4897759 245.3895213 237.261506 245.9669382 240.9872674 25.13799849 23.35496107 23.68363871 41.76624521 36.00752281 33.24996462 30.83262 27.95771061 35.4395636 35.7698604 36.26261459 40.51384238 38.83001206 27.71347356 23.88969026 Trp Trp Thr 0.07913429 0.084476695 0.083653102 0.087172896 0.098035316 0.090005889 0.0089797 0.005431389 0.006752921 0.011991748 0.013229533 0.0128708 0.013870695 0.011261811 0.01110466 0.010376415 0.015471379 0.017164595 0.015482354 0.010656912 0.009216844 PE-Cer(d14:1(4E)/18:0) 1.571613316 1.594043159 1.591879826 1.444934181 1.521673478 1.498450741 0.119693398 0.123232625 0.119134845 0.215384839 0.223605316 0.17423329 0.215231957 0.188824762 0.218007154 0.20336607 0.20847362 0.457053356 0.235004977 0.150657377 0.130848282 Lactosylceramide (d18:1/26:1(17Z)) 0.15726113 0.165328773 0.150558936 0.16049222 0.140689004 0.138849231 0.015245494 0.012624755 0.012133981 0.018441866 0.023969712 0.019511838 0.020012637 0.015155345 0.019033355 0.016563276 0.020516101 0.023700985 0.022118974 0.016350172 0.011634619 "LPA(0:0/18:2(9Z,12Z))" 0.221641633 0.218538336 0.19193076 0.188270924 0.225684717 0.218823831 0.012555071 0.012203461 0.021439692 0.025056967 0.031940921 0.022298337 0.030077279 0.020954184 0.025590559 0.021655662 0.037520736 0.054703923 0.032318799 0.022541247 0.018476626 "PE(20:4(8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z))" 37.19439524 35.63602179 35.26345648 32.8425276 34.54303121 34.06234533 3.324522006 2.811001389 3.080574919 5.102674579 4.710064103 4.872701752 4.19422057 3.924784535 4.245366568 4.444939147 5.424219573 5.840168856 4.90990607 4.147791836 2.679243855 TG(21:0/22:1(13Z)/22:1(13Z))[iso3] 0.051876611 0.054066757 0.05462287 0.055169578 0.050080303 0.055812044 0.003263253 0.004758019 0.004899526 0.007471507 0.009238028 0.008054072 0.010264619 0.00648189 0.008515184 0.006781268 0.010630434 0.011039495 0.009416429 0.006537734 0.0058899 Levomethadyl Acetate 0.28323275 0.270080067 0.302947776 0.294257838 0.307775767 0.291523217 0.015886922 0.020080091 0.021545574 0.045300749 0.060665802 0.042492285 0.0449986 0.032636551 0.037231507 0.050746332 0.056420731 0.095001708 0.059874511 0.032903722 0.029982356 "PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z))" 5.146183392 4.39580356 3.505871092 3.092122719 3.293472768 3.171678957 0.35078751 0.3320099 0.29072977 0.489102662 0.353124702 0.418819692 0.873766067 0.367614228 0.545996443 0.35516972 0.471494877 1.028202163 0.537356169 0.365934869 0.321869216 Cytotrienin A 0.266181167 0.282709179 0.245100311 0.249515325 0.256107132 0.28396212 0.008719711 0.019791511 0.013107486 0.037850612 0.047162351 0.020992832 0.064555687 0.033166025 0.056153056 0.050824857 0.033407046 0.075306215 0.068459082 0.016458905 0.030828834 "PGP(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 0.074360357 0.080271923 0.06792981 0.070233923 0.07717413 0.069546332 0.003737136 0.005909345 0.005525262 0.010189517 0.013100921 0.010440518 0.014098069 0.009469844 0.012613518 0.010471219 0.011517684 0.015376817 0.013695494 0.007545385 0.007494488 His Val Met 0.274745818 0.287602464 0.252290969 0.236787627 0.237140345 0.229897114 0.017761834 0.022011135 0.02511848 0.036603477 0.039678891 0.036930319 0.0449127 0.028798071 0.038325081 0.036315278 0.041510541 0.047118822 0.045657152 0.028271319 0.026627063 Pro Cys 0.090050503 0.078639572 0.075320732 0.069713934 0.068557507 0.071895646 0.004570738 0.006113476 0.006566511 0.010866687 0.011595941 0.010235236 0.012748579 0.009079472 0.009893509 0.009785808 0.013160279 0.013829682 0.012047894 0.00746412 0.007275885 D-Fructose 6-phosphate;D-Fructose 6-phosphoric acid;Neuberg ester 0.622035302 0.674190495 0.633936184 0.559714512 0.641651358 0.564931587 0.042014573 0.053679884 0.05887494 0.093042458 0.092959288 0.091921618 0.117153263 0.07279115 0.09048702 0.086697126 0.106974936 0.123468589 0.106220232 0.069403646 0.067324117 "CL(8:0/8:0/10:0/18:2(9Z,11Z))" 1.874803972 1.962300047 1.743852404 1.816176819 1.834043347 1.812905903 0.065591288 0.125584253 0.104761055 0.236800374 0.462343789 0.200089699 0.306957987 0.19357892 0.335871325 0.374970606 0.358138845 0.583402852 0.545777912 0.15789719 0.1959558 Leukotriene D4-d5 29.76713446 29.45248879 28.37678434 27.93104182 28.9766986 28.45033866 1.539030642 2.229804002 2.452606038 3.962044439 5.351350079 3.471087739 4.614537996 3.380931592 4.855046008 4.83383712 5.515645485 5.016625364 5.758610568 2.778098632 3.068106323 Sericetin 0.244951406 0.229570987 0.18813474 0.187289469 0.19552324 0.189251841 0.01915321 0.023406305 0.024252297 0.0399113 0.038828017 0.039389305 0.042843754 0.027399617 0.037134808 0.03668372 0.033375511 0.038254614 0.038660125 0.028582977 0.01985714 LacCer(d18:1/14:0) 118.8731573 116.7254714 108.1879094 100.4269494 105.3298474 97.84195989 8.622622818 11.52484143 7.969438883 18.30891711 16.14076119 16.26540692 12.60057756 12.88925172 13.24037212 17.46419822 13.58331863 16.56328358 18.31225544 12.68879928 8.941906266 "TG(15:0/18:0/20:4(5Z,8Z,11Z,14Z))" 0.396662346 0.408254355 0.370392951 0.375728702 0.343258573 0.390423934 0.03397556 0.030269511 0.031390522 0.050922827 0.050644857 0.045985412 0.058372523 0.039683268 0.051545079 0.045583974 0.049458626 0.065939393 0.068047547 0.036453884 0.040415758 "TG(17:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3]" 0.288866974 0.27647149 0.261580365 0.281266397 0.275626788 0.25115509 0.032342249 0.021059784 0.019827171 0.034722738 0.036833835 0.033478253 0.036545396 0.028121204 0.030277344 0.034797906 0.030170307 0.042990416 0.039720753 0.030699172 0.019765052 "TG(21:0/22:3(10Z,13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]" 0.074529265 0.081551162 0.074496312 0.08280195 0.071110197 0.073887393 0.005367989 0.006121464 0.007088056 0.010801702 0.014008056 0.011000564 0.014591134 0.008517355 0.010784663 0.009719101 0.012749151 0.015267659 0.014612836 0.008023344 0.00801467 Arg Leu Val 0.334006298 0.331214685 0.323304632 0.295322784 0.321191994 0.321832625 0.014263186 0.023612446 0.024126307 0.063277373 0.048470731 0.059379666 0.051066385 0.056000053 0.075362072 0.042557548 0.064743285 0.070676268 0.049427229 0.037227417 0.020106012 PI(O-20:0/19:1(9Z)) 0.093407916 0.093254222 0.083172599 0.070500219 0.084938249 0.078297521 0.007679157 0.007320861 0.008288179 0.013309358 0.01140476 0.013668622 0.012699062 0.009582769 0.010976465 0.01051561 0.012275645 0.015661232 0.01285931 0.010611206 0.008137871 SM(d18:1/26:1(17Z)) 0.399104432 0.412271064 0.419258771 0.427587243 0.407094301 0.396914497 0.025008554 0.035079005 0.035286308 0.057401159 0.063367223 0.060701406 0.072050876 0.047467278 0.058211341 0.050862392 0.06570811 0.07915341 0.075808899 0.046144391 0.044495438 N-acetylsphingosine 1-phosphate 0.224194236 0.246278595 0.278602619 0.291893049 0.234374202 0.271342392 0.016055492 0.019333109 0.018774681 0.037080427 0.0447906 0.033513472 0.03910812 0.034169716 0.037366255 0.03795326 0.041931658 0.069745109 0.048230114 0.02369914 0.024260655 Tyrosinamide 0.097554556 0.102793307 0.102887027 0.095251231 0.092835674 0.099025036 0.007568813 0.008041731 0.009356417 0.01402805 0.015123847 0.016085457 0.016127138 0.011993542 0.013967783 0.012867167 0.0170207 0.018705314 0.016556584 0.013641806 0.011375246 Glu Met 0.946124868 0.844930692 0.980696575 0.870030454 0.836392977 0.953225131 0.071165566 0.063033182 0.106140362 0.152140136 0.176840564 0.126882866 0.126603105 0.102289032 0.126289177 0.126070016 0.158011056 0.167858402 0.184232453 0.107667156 0.100479317 TG(20:0/o-18:0/24:1(15Z)) 0.06599529 0.064287511 0.063925107 0.076828463 0.064975235 0.067379313 0.004133182 0.005332167 0.005843746 0.009391939 0.009639401 0.009090063 0.011302533 0.007694902 0.0108672 0.007717193 0.011458732 0.014219155 0.012979976 0.007005348 0.007482788 "DAT(16:0/25:0(2Me[S],3OH[S],4Me[S],6Me[S]))" 0.197110113 0.189802122 0.204673841 0.177327429 0.177504778 0.176638399 0.012553115 0.0157454 0.016496227 0.025752983 0.030735055 0.02807747 0.029662737 0.020603275 0.026438189 0.022124999 0.02943548 0.032559516 0.031296164 0.01976271 0.016939444 PC(12:0/18:0)[U] 0.210905346 0.189566384 0.17501809 0.182570004 0.218949939 0.191403391 0.0069383 0.01490014 0.015175978 0.023779803 0.030581722 0.025147747 0.054352634 0.021045819 0.023954197 0.024700493 0.029271755 0.044903497 0.033901797 0.019963451 0.018351918 PA(P-16:0/17:1(9Z)) 1.294394032 1.269434997 1.333089092 1.193433212 1.292854944 1.287191568 0.078390595 0.119339213 0.10626409 0.178562908 0.16642178 0.203483174 0.240766375 0.146376217 0.190960874 0.164826291 0.227690548 0.23130573 0.222603655 0.15448865 0.134669491 Arg Ser Ser 2.120468811 2.088537298 2.02375051 1.945448928 1.957255104 2.016324224 0.145483897 0.180488191 0.197353334 0.279026069 0.320847536 0.300098747 0.344376097 0.240196308 0.29833281 0.261953649 0.336103775 0.388295115 0.348492781 0.225877558 0.201786834 Phosphocreatinine 0.358904627 0.397975789 0.398729082 0.419995881 0.423153294 0.419987773 0.026662973 0.032305363 0.043789807 0.059950417 0.066581726 0.069038889 0.071343116 0.048187243 0.049151628 0.071598129 0.085864187 0.082461394 0.063156173 0.061180416 0.040679184 "TG(18:4(6Z,9Z,12Z,15Z)/22:1(13Z)/18:4(6Z,9Z,12Z,15Z))" 0.078656124 0.076809807 0.074549496 0.076860337 0.081231199 0.071549529 0.004882278 0.005857891 0.007614098 0.011752713 0.01112139 0.010951006 0.012686314 0.009440931 0.011829454 0.009724207 0.013066439 0.015071114 0.013700462 0.008402765 0.008345312 "PE(16:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))" 0.635099748 0.81786013 0.568436574 0.779636831 0.602126367 0.597504719 0.088333978 0.063429974 0.261354268 0.080386239 0.135407107 0.127852477 0.058032948 0.070613486 0.072906397 0.127042668 0.196066143 0.07200848 0.06737257 0.09968225 0.103457972 PA(P-20:0/19:1(9Z)) 0.202958001 0.216754357 0.233519509 0.206343346 0.238274092 0.211191721 0.014932341 0.017975233 0.021301558 0.033014142 0.033495589 0.033047877 0.035078005 0.026968908 0.033009108 0.031366849 0.036434771 0.040676867 0.038697028 0.025906128 0.024532104 SM(d18:1/19:0) 1.11962621 1.142198638 1.153005146 1.145811127 1.146518268 1.147757332 0.063079578 0.101068777 0.09978075 0.1754725 0.166484899 0.166078004 0.24852186 0.250086386 0.191280843 0.146200617 0.200774485 0.264182235 0.206157868 0.124181735 0.134691992 "PE(24:0/20:4(5Z,8Z,11Z,14Z))" 0.066350468 0.072011328 0.071276574 0.070617624 0.075163488 0.0623686 0.004307944 0.006714293 0.005712498 0.009205158 0.011130028 0.009320477 0.012209747 0.008445739 0.009328627 0.010003564 0.011342792 0.011158092 0.010290313 0.006725036 0.006440777 "PC(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z))" 37.25849585 37.09078353 34.53388742 29.76489793 31.87680468 29.0055983 1.649889989 3.4136227 2.396312536 4.975827614 4.140011584 5.519311442 5.620470989 3.819076462 4.421948642 4.841802583 4.983859968 6.794240992 5.906747951 3.633651491 2.966764952 Tetracosanoyl-CoA 0.076194508 0.058764426 0.075551886 0.077406735 0.074402644 0.086857225 0.004848134 0.007935338 0.009076251 0.010399109 0.006083156 0.008690223 0.01221423 0.008808159 0.011632058 0.009626173 0.013510047 0.014039969 0.012383946 0.007933377 0.007809502 Estrane;19-Norandrostane 0.791658589 0.829154422 0.788452532 0.697704886 0.757537566 0.773882352 0.188393778 0.02905297 0.129095089 0.02245796 0.262765805 0.292957095 0.025449465 0.125087389 0.040819133 0.093225182 0.233409555 0.130408656 0.034460958 0.080777628 0.067345799 PS(P-16:0/19:0) 25.10418894 24.97750401 24.99641981 23.55302884 23.44092236 22.76301372 2.4046954 1.575320027 2.343904483 3.703966416 3.83334344 2.595807818 3.179366957 3.136441958 3.574003613 3.135371301 3.325916747 4.143894814 4.065077923 2.41158826 2.900220949 "TG(20:0/22:5(7Z,10Z,13Z,16Z,19Z)/20:0)" 0.096952389 0.083065092 0.085847725 0.091768202 0.085945517 0.077749978 0.006641792 0.007290638 0.00815584 0.012496588 0.013196623 0.01303317 0.015491187 0.009596487 0.012356549 0.011707381 0.015550114 0.016348404 0.01607836 0.0091692 0.008646277 "PI(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 1.742766272 1.752306456 1.542242098 1.487690549 1.55517313 1.479273436 0.092381837 0.140331841 0.145832258 0.224756392 0.208309309 0.152269568 0.251771658 0.183738646 0.25671898 0.241796775 0.202546348 0.280192152 0.279095189 0.14504028 0.198641516 N2-Acetyl-L-aminoadipate 0.290702732 0.26052023 0.255336652 0.261126478 0.232689251 0.233352639 0.013828812 0.02380686 0.025429213 0.034502353 0.039075911 0.04062512 0.049900687 0.030817906 0.036143393 0.039976857 0.045454086 0.053332049 0.040681765 0.030778715 0.020756171 Neuromedin N (1-4) 2.88194272 2.942964102 2.716587157 2.635081426 2.805807296 2.74430122 0.239192911 0.239074199 0.221075172 0.537192183 0.480012888 0.357856237 0.415669208 0.416858834 0.498872552 0.50307677 0.38893889 0.27553098 0.574364728 0.362357129 0.283189788 Thr Gly Gly 0.086083087 0.079894263 0.09822383 0.100614749 0.099302252 0.096773085 0.006955324 0.008608413 0.010183495 0.013945449 0.013916796 0.01650467 0.017522186 0.010896976 0.017394256 0.012905194 0.02066589 0.021365489 0.016061933 0.012973118 0.009333489 PI(16:0/19:1(9Z)) 0.151571208 0.150671096 0.152157934 0.153330951 0.172249687 0.182977956 0.011470069 0.01466694 0.01321024 0.019748757 0.029017169 0.022407151 0.026331606 0.018951785 0.023699066 0.023927111 0.026186825 0.03479051 0.028831484 0.016503836 0.015112326 SM(d18:1/25:0) 3.323552933 3.357617251 3.293648672 3.466842492 3.372891677 3.470623292 0.203347414 0.298635999 0.318358175 0.482129349 0.537078135 0.510536408 0.636187571 0.403907602 0.518851963 0.42458007 0.586313764 0.682627025 0.647063268 0.380859972 0.365453601 "PS(22:4(7Z,10Z,13Z,16Z)/21:0)" 2.020452729 1.974003169 1.969926341 1.718752879 1.776240063 1.838994035 0.18926072 0.178435965 0.141824852 0.261988197 0.270472835 0.226397565 0.21317494 0.180432808 0.215003428 0.241937116 0.239390686 0.241708997 0.270561731 0.206518172 0.188351744 Dicrocin 0.428242703 0.422737343 0.43558885 0.415607292 0.440214896 0.431414146 0.032372034 0.040574929 0.039826924 0.066363802 0.074658667 0.063400949 0.071810524 0.060605432 0.054101586 0.045248552 0.083271786 0.174601448 0.071406384 0.060337754 0.046207214 "PI(19:0/20:5(5Z,8Z,11Z,14Z,17Z))" 0.904461386 0.962686269 0.898333105 0.847795808 0.795308547 0.847142138 0.053323775 0.081379518 0.074614139 0.136998225 0.123702579 0.152785556 0.195938069 0.109614489 0.151264221 0.110585451 0.151163063 0.218420024 0.162886187 0.107800024 0.099957361 Tetrahydrodipicolinate 0.106929992 0.107212438 0.100574984 0.099154066 0.110102715 0.0958804 0.010149332 0.010528119 0.008693716 0.018579018 0.037313012 0.016078803 0.017783358 0.011368452 0.015691568 0.013434421 0.016879028 0.021632701 0.017473996 0.012277297 0.013227076 "PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 0.462319881 0.505838165 0.431287295 0.426954064 0.48697184 0.453354111 0.026317653 0.036352066 0.034077976 0.075900828 0.065240177 0.059278259 0.07765207 0.046992318 0.0642376 0.049028379 0.072898299 0.109622977 0.069589405 0.038964021 0.043872179 "PG(20:5(5Z,8Z,11Z,14Z,17Z)/13:0)" 0.39585023 0.378180092 0.341011542 0.364565928 0.316769548 0.394140496 0.020055771 0.037614459 0.03129338 0.053633378 0.060198949 0.058694356 0.06183428 0.048684464 0.051290927 0.048727554 0.060611986 0.067016947 0.066163522 0.04484746 0.038610814 Trihexosylceramide (d18:1/24:0) 0.258789951 0.244556319 0.250311533 0.273522568 0.238821025 0.273480189 0.019179153 0.01718998 0.027017887 0.043164053 0.045415318 0.033984401 0.040831384 0.036959646 0.041905137 0.028568678 0.045373691 0.048066742 0.039682697 0.027161103 0.029878128 "LysoPA(18:3(6Z,9Z,12Z)/0:0)" 1.591366196 1.630992924 1.550302096 1.591460587 1.671986883 1.622692927 0.106374092 0.111419292 0.14857501 0.233709555 0.298313021 0.219833516 0.256701493 0.186685113 0.251549711 0.250239603 0.299416499 0.240588225 0.30420165 0.191960877 0.199228507 "TG(22:2(13Z,16Z)/18:0/22:2(13Z,16Z))" 0.067920311 0.077930607 0.071655124 0.071034685 0.067417995 0.076941589 0.005070596 0.006542209 0.006946886 0.009951568 0.014028495 0.01087868 0.013106647 0.008471016 0.011268625 0.009336569 0.012043468 0.015592669 0.014068524 0.008326894 0.008141614 "TG(20:4(5Z,8Z,11Z,14Z)/o-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 0.074746382 0.075139226 0.073896102 0.066146879 0.073281355 0.071966208 0.00494428 0.005722332 0.006456247 0.010567951 0.010324579 0.01119085 0.012670777 0.009134706 0.011393168 0.009418729 0.012814984 0.016026089 0.012417048 0.008676888 0.00846647 "CL(8:0/11:0/12:0/18:2(9Z,11Z))" 0.078437948 0.0731255 0.075554586 0.073940988 0.077913034 0.076719727 0.005000391 0.006275295 0.007422191 0.010687479 0.010968528 0.01164795 0.012920832 0.010186188 0.011463861 0.009347537 0.013020841 0.015854481 0.013876092 0.008994916 0.008226937 Galabiosylceramide (d18:1/25:0) 0.095782063 0.094441386 0.096641615 0.090195285 0.09688737 0.095060291 0.006264653 0.007519336 0.008952621 0.013518567 0.012773265 0.014763117 0.017963867 0.010556787 0.013135996 0.012311229 0.016827729 0.018868759 0.01720457 0.010862795 0.01021211 N-Acetyl-L-glutamate;N-Acetyl-L-glutamic acid 0.07779188 0.071494642 0.074655253 0.068820918 0.081260274 0.096259911 0.00555505 0.007150508 0.005677187 0.011434571 0.013741613 0.01202442 0.02767238 0.008518595 0.010771029 0.011727726 0.012540325 0.019121586 0.016139716 0.008224899 0.008705918 PA(12:0/15:1(9Z)) 0.206902014 0.225507731 0.211352205 0.19896803 0.217861791 0.211973636 0.015321697 0.019746365 0.018636812 0.025530571 0.031562216 0.026984613 0.035466754 0.023728085 0.025356321 0.027348698 0.031066674 0.032129204 0.035822361 0.020234448 0.01981964 Filicin;Filixic acid BBB 0.233541385 0.256146552 0.248403496 0.227399963 0.280940031 0.231188789 0.01182955 0.020505187 0.018677865 0.031642103 0.048055189 0.023098472 0.057778688 0.031319353 0.038324677 0.036620963 0.04074131 0.053345915 0.057077383 0.017781826 0.026480198 Isochapelieric acid methyl ester 0.616386238 0.546325616 0.516904538 0.493306132 0.469247221 0.5263328 0.032281932 0.051726939 0.052873037 0.073112708 0.063701572 0.073921504 0.075143384 0.053197701 0.07258333 0.056575137 0.079812944 0.097682623 0.082261128 0.059037416 0.049837195 "DAT(16:0/23:0(2Me[S],3OH[S],4Me[S],6Me[S]))" 0.077267004 0.084801079 0.087452107 0.077006402 0.087089255 0.078180551 0.005712902 0.006967442 0.008258593 0.01188386 0.011862652 0.012732201 0.014508692 0.010636639 0.013116544 0.012361131 0.014729233 0.016881439 0.013248869 0.00990092 0.008905854 PA(O-20:0/13:0) 4.832908976 4.70856071 4.745928867 4.42348902 4.651501206 4.546405807 0.388897531 0.439764773 0.42651342 0.756671653 0.733030501 0.730030221 0.55274891 0.488109649 0.557721213 0.74201287 0.770524106 0.734820569 0.693990192 0.6072217 0.369120576 "PA(22:4(7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 0.980620127 0.664182256 1.059394625 0.941264016 1.123826472 1.152271361 0.012091639 0.029390903 0.020595513 0.049738304 0.05838845 0.043602929 0.080183685 0.05736946 0.065084136 0.073386105 0.046654209 0.362481169 0.082462866 0.035801068 0.033763505 LacCer(d18:0/14:0) 10.23596343 10.29290641 9.717794338 9.147836706 9.667778286 9.229533331 0.544985715 0.948405632 0.835089143 1.491133902 1.408955341 1.583498017 1.588496325 1.174512715 1.265726715 1.3202336 1.703527337 2.018574187 1.743764449 1.131097091 0.994870842 "PGP(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z))" 0.932666415 0.927995298 0.940308936 0.828512041 0.772771118 0.845332877 0.070897617 0.08685804 0.080471637 0.155564018 0.11793456 0.153718709 0.193835359 0.12510678 0.151795509 0.115757959 0.150224044 0.202135626 0.159987074 0.098497108 0.095548715 PG(18:0/16:0) 3.701070131 3.568107724 3.678846213 3.435624713 3.513582093 3.520591226 0.265447947 0.291302544 0.366375433 0.518177304 0.526698358 0.470469704 0.56451994 0.434947705 0.493653686 0.499550556 0.552660901 0.605788073 0.593361503 0.373440572 0.404881656 PG(15:0/0:0) 0.4030391 0.3020118 0.316686121 0.283392752 0.32049493 0.298217793 0.017361538 0.027651446 0.027130554 0.045291424 0.038501632 0.046439684 0.065095362 0.038858321 0.048018555 0.04643523 0.060447249 0.066963444 0.05616943 0.033735015 0.035324614 "PGP(20:4(5Z,8Z,11Z,14Z)/22:5(4Z,7Z,10Z,13Z,16Z))" 0.117551386 0.117914294 0.123256646 0.110302494 0.114958502 0.100910072 0.006712595 0.009329411 0.010400654 0.016157006 0.01986485 0.014080187 0.015682531 0.011783965 0.020986954 0.017342611 0.020702126 0.019959751 0.020160035 0.012739736 0.014025593 "TG(15:0/22:4(7Z,10Z,13Z,16Z)/15:0)" 2.988690877 2.984582468 2.861485185 2.888312652 2.777375669 2.723165114 0.322243925 0.159348912 0.125150398 0.320650277 0.245160747 0.172532988 0.241783203 0.209935229 0.242970552 0.264420841 0.171756221 0.345161345 0.342716356 0.266306548 0.189728887 Tyr Gln Gln 0.274819735 0.309147589 0.286967981 0.258358993 0.303519712 0.309401258 0.048529278 0.033325162 0.021640143 0.058601509 0.044220673 0.035128044 0.045286326 0.042293085 0.031544409 0.036662499 0.047662983 0.038024491 0.049506103 0.046713755 0.020521299 "TG(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z))" 0.471297324 0.45274357 0.435392948 0.411644052 0.423843181 0.384204502 0.050952568 0.034914275 0.039707885 0.061736581 0.066619698 0.061058423 0.085161351 0.044588367 0.060176 0.051001052 0.067375968 0.082863755 0.072974658 0.047759205 0.044870842 Phenylacetylglycine 0.161533359 0.138639465 0.136011204 0.127100087 0.134765562 0.131377352 0.00617934 0.009717591 0.012131132 0.018042328 0.028595277 0.014542363 0.022091501 0.015047383 0.025886358 0.025228426 0.02668353 0.023070606 0.031273797 0.013869678 0.016773046 "PG(18:3(6Z,9Z,12Z)/18:0)" 0.12095759 0.12545756 0.122016979 0.131419704 0.126105672 0.129629035 0.009358242 0.012430699 0.011537125 0.017738734 0.019593145 0.020155755 0.023308878 0.015018128 0.020047899 0.015539504 0.021602191 0.026402474 0.021772333 0.014215953 0.01284451 "PI(22:4(7Z,10Z,13Z,16Z)/20:5(5Z,8Z,11Z,14Z,17Z))" 1.831878944 1.72651738 1.201738773 1.036160738 1.143530931 1.068947006 0.076337275 0.121073147 0.086498376 0.223340663 0.141415359 0.200173686 0.272872117 0.134832102 0.188390646 0.121344944 0.160822741 0.288219291 0.203537397 0.118212274 0.126002909 Marmesin;(+)-Marmesin 0.152708692 0.148747424 0.135530045 0.148362302 0.142686647 0.15167657 0.008737951 0.012443277 0.013124315 0.021000497 0.023182482 0.02182176 0.029198975 0.020941322 0.021076018 0.022056503 0.029225805 0.031897274 0.026083766 0.016043145 0.01668634 Isorhamnetin 3-(6''-acetylgalactoside) 0.148849076 0.15638541 0.145822958 0.130759422 0.124225845 0.13165111 0.011034362 0.012851039 0.015240661 0.021973121 0.02378795 0.022081044 0.022700229 0.016174343 0.01596696 0.017202562 0.019860009 0.026496019 0.020408347 0.016881971 0.013402677 "PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 1.438742591 1.770277388 1.942290266 2.114362229 2.270764069 2.221801708 0.168972728 0.161769857 0.210193183 0.395830796 0.225285861 0.382205578 0.297206065 0.289576843 0.210668208 0.232834553 0.288870831 0.275016763 0.294476573 0.369145737 0.203572249 "PI(O-20:0/17:2(9Z,12Z))" 1.580716921 1.587531533 1.52207411 1.389831093 1.216619343 1.34089813 0.128460241 0.129868404 0.124236607 0.200205827 0.13423572 0.260916811 0.209125208 0.148600166 0.160221446 0.133754731 0.222116093 0.242836504 0.204163183 0.142220112 0.153802771 "PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/19:0)" 14.09645848 14.2421155 14.73201626 13.81321263 14.54101423 14.21561947 1.01308072 1.061627653 1.246286785 2.064277496 1.378269375 2.051256626 1.737551113 1.488701349 1.76078031 1.605167125 2.462879073 2.229169496 2.017772979 1.583574076 1.52301501 "PI(18:4(6Z,9Z,12Z,15Z)/20:3(8Z,11Z,14Z))" 2.408477541 2.281098841 2.333565901 1.919858041 2.249947458 2.222067413 0.289221162 0.191093548 0.239452899 0.345380953 0.229298182 0.34914061 0.307562071 0.257073241 0.275860766 0.317159898 0.435994724 0.476563224 0.353681642 0.24956336 0.304451546 "PI(P-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 0.426759665 0.536113266 0.443658219 0.379026553 0.432786544 0.393840714 0.032862869 0.037786535 0.034938188 0.069743093 0.054810344 0.07104123 0.099552767 0.046486984 0.057892092 0.040245721 0.076084115 0.087162871 0.062334903 0.050617156 0.052206218 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name RT m/z Adduct PPM.Error Molecular.Weight Formula Kegg HMDB LipidMaps Metlin PubChem PS(16:0/0:0) 2.09 498.2846 M+H 4 497.275372 C22H44NO9P LMGP03050002 40830 "PIM1(18:1(9Z)/16:2(9Z,12Z))" 2.06 995.5692 M+H 1 994.563008 C49H87O18P LMGP15010023 Pyro-L-glutaminyl-L-glutamine 0.6 258.111 M+H 10 257.1011706 C10H15N3O5 HMDB0039229 93820 11010621 "PS(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 1.69 808.507 M+H 7 807.5050341 C44H74NO10P HMDB0012362 LMGP03010043 77707 46891805 "PE(20:3(5Z,8Z,11Z)/14:0)" 7.54 714.5055 M+H 2 713.4995548 C39H72NO8P HMDB0009316 60712 53479742 PA(22:1(11Z)/0:0) 1.18 515.3126 M+Na 4 492.3215909 C25H49O7P HMDB0062304 LMGP10050029 82348 52929762 CL(8:0/8:0/i-13:0/i-14:0) 1.17 1081.6227 M+Na 10 1058.643576 C52H100O17P2 HMDB0117023 131823632 "PE(18:2(9Z,12Z)/14:1(9Z))" 7.45 686.4737 M+H 3 685.4682547 C37H68NO8P HMDB0009086 LMGP02010656 60494 52924357 NeuAcalpha2-3Galbeta-Cer(d18:1/16:0) 1.17 1013.6531 M+Na 4 990.660339 C51H94N2O16 LMSP0601AA01 56047 Met Trp Gly 10.12 393.1613 M+H 6 392.15183 C18H24N4O4S 17448 "PG(18:3(6Z,9Z,12Z)/0:0)" 1.02 507.2752 M+H 7 506.264473 C24H43O9P LMGP04050020 80008 "PC(18:3(6Z,9Z,12Z)/0:0)[U]" 1.18 518.3225 M+H 3 517.3168394 C26H48NO7P 40303 Oleic acid (d5) 1.81 310.2787 M+Na 9 287.286755 C18H29D5O2 LMFA01030763 45774 "PG(22:1(11Z)/22:4(7Z,10Z,13Z,16Z))" 8.19 903.6063 M+Na 3 880.619339 C50H89O10P LMGP04010754 79579 "PS(22:5(4Z,7Z,10Z,13Z,16Z)/22:2(13Z,16Z))" 7.89 912.5756 M+Na 3 889.5832849 C50H84NO10P HMDB0112833 131819964 "PI(O-16:0/18:4(6Z,9Z,12Z,15Z))" 1.71 839.4967 M+Na 10 816.515269 C43H77O12P LMGP06020011 80995 DG(P-14:0/18:1(9Z)) 7.52 573.4849 M+Na 1 550.496111 C35H66O4 C13864 LMGL02040001 4697 5282285 His-Asp-OH 0.67 415.0899 M+Na 10 392.09681 C16H16N4O8 65046 Clupanodonyl carnitine 1.18 496.3411 M+Na 3 473.350509 C29H47NO4 HMDB0006496 LMFA07070058 58428 53477839 SM(d17:1/26:1) 9.03 827.7066 M+H 8 826.692777 C48H95N2O6P LMSP03010082 83782 Tetrahydrocurcumin 6.94 373.161 M+H 10 372.1572885 C21H24O6 HMDB0005789 58316 124072 PC(15:0/0:0)[S] 1.8 482.3253 M+H 2 481.3168394 C23H48NO7P 40283 Tumonoic Acid I 1.19 498.3428 M+H 1 497.33525 C27H47NO7 65437 Pro Trp Glu 1.28 431.191 M+H 4 430.18524 C21H26N4O6 16156 Ser Gln Phe 0.52 403.1615 M+Na 7 380.16959 C17H24N4O6 16334 CL(8:0/8:0/11:0/i-20:0) 1.69 1137.6904 M+Na 4 1114.706176 C56H108O17P2 HMDB0116888 131823497 "PS(22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 7.89 910.5488 M+Na 9 887.5676348 C50H82NO10P HMDB0112785 LMGP03010786 78450 52925896 "PI(22:4(7Z,10Z,13Z,16Z)/18:3(6Z,9Z,12Z))" 7.89 909.5457 M+H 3 908.541484 C49H81O13P LMGP06010770 80792 Glu Ile 1.8 261.1453 M+H 3 260.13722 C11H20N2O5 23727 GlcNAcß1-3Galß1-4GlcNAcß-Sp 2.03 656.2582 M+H 6 655.25483 C24H41N5O16 3621 Glycidyl stearate 2 341.306 M+H 3 340.29775 C21H40O3 C19427 73128 62642 "LysoPA(20:3(8Z,11Z,14Z)/0:0)" 1.81 461.2622 M+H 9 460.2589907 C23H41O7P HMDB0114759 87978475 "PG(20:3(8Z,11Z,14Z)/0:0)" 1.16 535.2988 M+H 8 534.295773 C26H47O9P LMGP04050025 80013 Lucidenic acid A 7.17 481.256 M+Na 0 458.2668389 C27H38O6 HMDB0037611 92454 14109374 Phe His Arg 1.21 459.2493 M+H 7 458.239 C21H30N8O4 15776 Pentadecanedioic acid 1.13 295.1876 M+Na 1 272.198761 C15H28O4 LMFA01170021 35977 N-lactoyl-Leucine 1.1 204.1232 M+H 1 203.115758 C9H17NO4 HMDB0062176 57329455 Hexadecanal-d5 7.28 268.2646 M+Na 5 245.2767 C16H27D5O 96520 "TG(14:0/20:5(5Z,8Z,11Z,14Z,17Z)/14:0)" 8.91 797.6699 M+H 6 796.6580905 C51H88O6 HMDB0042841 131753978 PIP2(18:1(11Z)/18:0) 7.64 1025.5203 M+H 7 1024.50544 C45H87O19P3 HMDB0010074 61452 53480265 LysoPA(24:1(15Z)/0:0) 1.71 543.3454 M+Na 6 520.352891 C27H53O7P HMDB0114757 87980423 L-Carnitine 0.54 162.1112 M+H 8 161.1051934 C7H15NO3 C00318 HMDB0000062 52 10917 Phenylephrine 3-O-glucuronide 6.92 372.1668 M+H 4 371.15802 C17H25NO8 700 PIM2(16:0/16:1(9Z)) 0.96 1133.6344 M+H 10 1132.615833 C53H97O23P LMGP15010052 NeuAcalpha2-3Galbeta-Cer(d18:1/26:1(17Z)) 7.81 1151.7921 M+Na 1 1128.801189 C61H112N2O16 LMSP0601AA08 56054 Phe4Cl-Ala-OH 0.52 379.0673 M+H 5 378.06186 C17H15ClN2O6 64991 N-butyl arachidonoyl amine 7.08 360.3231 M+H 8 359.318814 C24H41NO LMFA08020011 36683 DG(14:1(9Z)/14:1(9Z)/0:0) 7.26 531.4045 M+Na 5 508.4127749 C31H56O5 HMDB0007038 LMGL02010325 58673 53477973 "PC(O-18:2(9Z,12Z)/0:0)[U]" 1.68 506.357 M+H 7 505.3532249 C26H52NO6P 40378 "LysoPE(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z))" 1.7 554.3296 M+H 10 553.3168394 C29H48NO7P HMDB0011499 LMGP02050063 62287 53480948 N-Ornithyl-L-taurine 0.99 240.0998 M+H 6 239.0939767 C7H17N3O4S HMDB0033519 89331 14257919 Lys Phe Lys 1.96 422.2742 M+H 5 421.26891 C21H35N5O4 19950 PIM2(16:0/18:1(9Z)) 1.69 1183.6328 M+Na 3 1160.647133 C55H101O23P LMGP15010055 enantio-PAF C-16 1.69 524.3722 M+H 2 523.3637704 C26H54NO7P 43413 MIPC(d18:0/20:0(2OH)) 1.17 1016.6546 M+H 10 1015.657243 C50H98NO17P LMSP03030056 103185 "PI(22:1(11Z)/22:2(13Z,16Z))" 1.17 995.6534 M+Na 3 972.666684 C53H97O13P LMGP06010722 80744 Urobilin;I-Urobilin 0.91 591.3224 M+H 8 590.3104 C33H42N4O6 C05794 5280819 Estrone Hemisuccinate 6.91 371.1823 M+H 8 370.17802 C22H26O5 44364 Polyporusterone A 7.67 479.3327 M+H 8 478.3294392 C28H46O6 HMDB0038495 93173 85041613 Desmosterol 7.1 407.3255 M+Na 8 384.339216 C27H44O C01802 HMDB0002719 LMST01010016 423 439577 CPA(18:1(11Z)/0:0) 1.29 419.2567 M+H 2 418.2484255 C21H39O6P HMDB0007005 58640 53477946 "PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 0.95 526.2971 M+H 8 525.2855393 C27H44NO7P HMDB0011526 LMGP02050013 77679 52925132 "PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 0.91 590.3186 M+Na 5 567.3324895 C30H50NO7P HMDB0010404 LMGP01050056 61713 10415542 "PIP2(18:2(9Z,12Z)/18:0)" 7.63 1023.5049 M+H 8 1022.48979 C45H85O19P3 HMDB0010099 61477 53480290 Val Val Gln 7.85 345.2099 M+H 10 344.20597 C15H28N4O5 15756 "Cytidine 2',3'-cyclic phosphate" 0.6 306.0495 M+H 3 305.0412863 C9H12N3O7P HMDB0011691 62429 53481030 "CL(1'-[18:2(9Z,12Z)/0:0],3'-[18:2(9Z,12Z)/0:0])" 7.63 947.5099 M+Na 8 924.512902 C45H82O15P2 LMGP12070001 82366 "PC(O-16:2(9E,10E)/0:0)[U]" 7.67 478.3298 M+H 1 477.3219248 C24H48NO6P 40371 PI(16:0/12:0) 1.18 755.4732 M+H 4 754.463234 C37H71O13P LMGP06010946 80968 TG(16:0/20:3n6/16:0) 9.13 857.7535 M+H 7 856.7519909 C55H100O6 HMDB0044333 131755391 Suillin 7.22 441.2968 M+H 7 440.2926598 C28H40O4 HMDB0034349 89868 131751551 N-arachidonoyl glycine 7.51 362.2664 M+H 7 361.261694 C22H35NO3 HMDB0005096 LMFA08020003 36676 5283389 O-(17-carboxyheptadecanoyl)carnitine 7.67 480.3293 M+Na 1 457.340338 C25H47NO6 LMFA07070085 N-(a-Linolenoyl) Tyrosine 7.22 442.2991 M+H 9 441.28791 C27H39NO4 64731 PC(O-20:0/O-20:0) 9.06 840.7193 M+Na 2 817.7288264 C48H100NO6P 40244 Sericoside 9.61 667.401 M+H 6 666.3979127 C36H58O11 HMDB0034504 89979 14658049 His-Phe-OH 6.89 425.1467 M+H 3 424.13828 C21H20N4O6 65016 L-L-Homoglutathione 0.75 344.0886 M+Na 0 321.099456 C11H19N3O6S HMDB0029395 86240 3375152 Tyr Tyr Ser 0.63 454.158 M+Na 1 431.16925 C21H25N3O7 18599 N-Benzooxazol-2-yl-guanidine 10.21 177.0786 M+H 9 176.06981 C8H8N4O 96363 "PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:3(6Z,9Z,12Z))" 1.18 927.4939 M+Na 6 904.510184 C49H77O13P LMGP06010799 80821 Val Pro Gln 0.96 343.1969 M+H 2 342.19032 C15H26N4O5 16260 PI(13:0/0:0) 0.92 531.2602 M+H 7 530.249218 C22H43O12P LMGP06050001 46743 Leukotriene D4 methyl ester 0.91 533.2686 M+Na 6 510.27636 C26H42N2O6S 45049 NeuAcalpha2-3Galbeta-Cer(d18:1/20:0) 1.67 1069.7155 M+Na 3 1046.722939 C55H102N2O16 LMSP0601AA03 56049 Harderoporphyrinogen 1.57 637.2976 M+Na 3 614.3104351 C35H42N4O6 HMDB0002160 6518 193825 Norlithocholic acid 0.97 385.2746 M+Na 9 362.282095 C23H38O3 LMST04060023 "N-Acetylgalactosamine 4,6-disulfate" 0.63 403.994 M+Na 3 381.0035663 C8H15NO12S2 HMDB0000843 5806 22833549 CL(8:0/8:0/8:0/15:0) 1.03 1003.5908 M+H 3 1002.580975 C48H92O17P2 HMDB0116807 131823416 CPA(18:0/0:0) 1.96 443.2504 M+Na 7 420.2640756 C21H41O6P HMDB0007004 58639 51040919 "TG(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:3(9Z,12Z,15Z))" 10.11 887.7208 M+H 10 886.7050407 C58H94O6 HMDB0043794 131754912 Teasterone 7.27 449.359 M+H 8 448.35526 C28H48O4 C15791 64149 23724583 DG(21:0/22:1(13Z)/0:0)[iso2] 8.86 743.6496 M+Na 4 720.663177 C46H88O5 LMGL02010259 4602 Neu5Aca2-3Galß1-3GlcNAcß-Sp 2.04 766.2552 M+Na 7 743.27087 C27H45N5O19 3610 PE(16:0/18:1(9Z))-15-isoLG lactam 1.69 1050.7287 M+H 8 1049.729618 C59H104NO12P LMGP00000060 75592 Tyr Thr Gln 6.83 433.172 M+Na 6 410.18015 C18H26N4O7 16374 "Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate" 1.3 415.2096 M+H 5 414.20424 C24H30O6 C15440 70909 246163 "TG(20:5(5Z,8Z,11Z,14Z,17Z)/20:3(5Z,8Z,11Z)/20:5(5Z,8Z,11Z,14Z,17Z))" 10.07 949.7368 M+H 9 948.7206908 C63H96O6 HMDB0055733 131766249 PGP(i-12:0/i-15:0) 1.89 755.388 M+Na 1 732.3978662 C33H66O13P2 HMDB0116539 131823194 "PC(20:4(5Z,8Z,11Z,14Z)/0:0)" 0.94 566.3223 M+Na 1 543.3324895 C28H50NO7P HMDB0010395 LMGP01050048 61705 24779476 "PS(22:2(13Z,16Z)/24:0)" 10.1 928.6957 M+H 5 927.6928354 C52H98NO10P HMDB0112786 131819936 Asp Asp Asn 6.92 363.1117 M+H 8 362.10738 C12H18N4O9 17059 "PC(20:3(8Z,11Z,14Z)/0:0)" 1.7 546.3541 M+H 2 545.3481395 C28H52NO7P HMDB0010394 LMGP01050133 76575 52924055 PE(24:0/24:0) 8.97 916.7815 M+H 9 915.7656059 C53H106NO8P HMDB0009739 61124 53480011 CL(8:0/8:0/8:0/i-12:0) 7.55 983.5308 M+Na 8 960.5340253 C45H86O17P2 HMDB0116801 131823410 Cloßsone butyrate 2.09 479.2035 M+H 8 478.19223 C26H32ClFO5 1868 Glutaminyllysine 9.38 297.1548 M+Na 5 274.1641052 C11H22N4O4 HMDB0028802 85716 71363012 "TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 1.67 1047.734 M+Na 7 1024.751991 C69H100O6 HMDB0055937 131766426 PS(O-18:0/16:0) 9.65 750.5571 M+H 10 749.557073 C40H80NO9P LMGP03020073 78720 O-Arachidonoyl Glycidol 1.03 361.275 M+H 4 360.26645 C23H36O3 44872 Palmitamide 7.13 256.2627 M+H 3 255.2562147 C16H33NO HMDB0012273 LMFA08010009 62905 69421 N-stearoyl valine 7.08 406.3262 M+Na 8 383.339944 C23H45NO3 LMFA08020122 75504 SM(d18:1/26:0) 9.08 844.7351 M+H 5 843.7319005 C49H100N2O6P HMDB0011698 5283597 N-docosahexaenoyl GABA 1.26 436.2833 M+Na 3 413.292994 C26H39NO3 LMFA08020105 75487 Imidazolelactic acid 10.16 157.0612 M+H 3 156.0534921 C6H8N2O3 HMDB0002320 459122 Deoxycholic acid disulfate 1.81 575.1928 M+Na 5 552.2062889 C24H40O10S2 HMDB0000659 LMST05020027 57978 457190 PA(20:1(11Z)/0:0) 1.69 487.276 M+Na 8 464.2902908 C23H45O7P HMDB0062305 LMGP10050026 82345 52929759 Retinol 1.1 287.2342 M+H 10 286.2296656 C20H30O C17276 HMDB0000305 LMPR01090001 215 445354 PIM1(19:0/18:1(9Z)) 7.65 1041.6411 M+H 7 1040.641258 C52H97O18P LMGP15010037 PA(a-25:0/a-25:0) 10.07 901.7591 M+H 3 900.7547073 C53H105O8P HMDB0115762 131822418 "TG(22:5(4Z,7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z)/o-18:0)" 9.08 993.8204 M+Na 4 970.8353266 C65H110O5 HMDB0055084 131765628 S-(2-carboxypropyl)-Cysteamine 10.3 186.0554 M+Na 3 163.0666994 C6H13NO2S HMDB0002169 LMFA01020395 6522 133402 Thr Asp Glu 7.1 364.1383 M+H 9 363.12778 C13H21N3O9 22847 PI(22:0/22:0) 10.08 979.7197 M+H 1 978.713634 C53H103O13P LMGP06010915 80937 PC(13:0/0:0)[U] 1.26 454.2948 M+H 4 453.2855393 C21H44NO7P 40277 CL(8:0/10:0/10:0/a-13:0) 1.17 1031.615 M+H 4 1030.612276 C50H96O17P2 HMDB0117432 131824041 TG(14:1(9Z)/14:1(9Z)/14:1(9Z)) 8.82 717.5988 M+H 6 716.5954903 C45H80O6 HMDB0047885 LMGL03012620 98479 14122758 Dihydrodaidzin 6.81 419.1357 M+H 5 418.1263823 C21H22O9 HMDB0039902 94445 10341941 Glu Glu 0.75 299.0826 M+Na 9 276.09575 C10H16N2O7 23946 SM(d18:0/26:0) 9.04 867.7216 M+Na 9 844.739727 C49H101N2O6P LMSP03010026 41600 dihydroxy-fumaric acid 10.22 149.0081 M+H 0 148.0007879 C4H4O6 HMDB0002050 LMFA01060194 74802 Orotic acid 0.23 157.024 M+H 2 156.0171066 C5H4N2O4 C00295 HMDB0000226 318 967 Nutriacholic acid 7.24 413.2671 M+Na 2 390.2770097 C24H38O4 HMDB0000467 2985 53477693 N-arachidonoyl glutamine 1.24 455.2883 M+Na 1 432.298808 C25H40N2O4 LMFA08020126 75508 "PI(20:4(5Z,8Z,11Z,14Z)/0:0)" 1.15 643.286 M+Na 1 620.296168 C29H49O12P LMGP06050006 46748 "PE(DiMe(9,5)/DiMe(9,5))" 7.52 846.5259 M+Na 0 823.5363342 C45H78NO10P HMDB0061511 131770183 Tyr Thr His 6.94 420.1868 M+H 2 419.18048 C19H25N5O6 18727 "PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 1.17 667.2817 M+Na 6 644.296168 C31H49O12P LMGP06050012 81177 Tyr Leu Arg 0.7 451.2636 M+H 6 450.25907 C21H34N6O5 16306 "PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z))" 1.68 865.4935 M+Na 7 842.5097856 C48H75O10P HMDB0116604 131823247 Trp Thr Met 0.71 437.1873 M+H 5 436.17804 C20H28N4O5S 16635 MIPC(d18:0/26:0) 10.06 1084.7629 M+H 1 1083.756228 C56H110NO16P LMSP03030065 103194 "PI(20:3(8Z,11Z,14Z)/0:0)" 1.23 645.2966 M+Na 7 622.311818 C29H51O12P LMGP06050021 81186 "PA(22:1(13Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 7.6 825.5388 M+Na 2 802.5512565 C47H79O8P HMDB0115293 131822087 PI(17:1(9Z)/0:0) 1.06 585.2999 M+H 6 584.296168 C26H49O12P LMGP06050032 81197 CL(10:0/10:0/11:0/i-17:0) 10.07 1129.7227 M+H 6 1128.721826 C57H110O17P2 HMDB0124609 131831205 Galabiosylceramide (d18:1/26:0) 9.05 1024.7573 M+Na 6 1001.774243 C56H107NO13 HMDB0004839 7098 20057280 "MGDG(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z))" 8.12 775.5382 M+H 4 774.528201 C45H74O10 LMGL05010001 75584 D-Glycero-D-galacto-heptitol 9.91 213.0983 M+H 7 212.0896029 C7H16O7 HMDB0033750 44475 101748 Palmitoleamide 7.3 254.2471 M+H 3 253.240564 C16H31NO LMFA08010010 97431 Phytanol 7.25 321.3151 M+Na 8 298.323566 C20H42O LMPR0104010006 53575 Gulonic acid 7.14 219.0471 M+Na 2 196.0583 C6H12O7 344 PIP2(16:0/18:0) 7.78 999.5028 M+H 6 998.4897901 C43H85O19P3 HMDB0010035 61413 53480226 D-Mannosyl-1-phosphoundecaprenol 10.07 1031.7082 M+Na 1 1008.7183 C61H101O9P C15542 46173805 Arg Glu Arg 1.19 460.2587 M+H 9 459.25538 C17H33N9O6 22105 "TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:4(7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 9.08 1027.7707 M+H 4 1026.767641 C69H102O6 HMDB0055935 131766424 "PC(20:5(5Z,8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,14Z))" 7.6 828.551 M+H 3 827.546505 C48H78NO8P HMDB0008509 LMGP01011948 59955 52923373 PS(18:1(11Z)/15:0) 7.88 748.5171 M+H 6 747.5050346 C39H74NO10P HMDB0112387 131819742 Myristic acid(d3) 7.73 232.2331 M+H 7 231.227455 C14H25D3O2 LMFA01010044 45752 "PG(22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 7.42 891.5169 M+Na 3 868.5254357 C50H77O10P HMDB0116745 131823373 D-allo-Isoleucine 2.84 154.0847 M+Na 7 131.0946 C6H13NO2 C21092 "PG(18:3(6Z,9Z,12Z)/12:0)" 9.58 711.4269 M+Na 9 688.431539 C36H65O10P LMGP04010366 79191 "PI(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z))" 7.49 863.5102 M+Na 7 840.515269 C45H77O12P LMGP06030023 81100 "TG(18:0/18:3(6Z,9Z,12Z)/18:0)" 9.19 885.7828 M+H 9 884.7832911 C57H104O6 HMDB0045100 15664122 "PS(DiMe(11,5)/DiMe(11,3))" 0.41 916.5278 M+Na 4 893.5418135 C48H80NO12P HMDB0061561 131770242 Maleylacetoacetic acid 0.47 223.0211 M+Na 1 200.032088 C8H8O6 C01036 HMDB0002052 LMFA01170114 45932 5280393 "PS(MonoMe(13,5)/DiMe(13,5))" 1.79 964.6277 M+H 0 963.6200639 C53H90NO12P HMDB0061617 131770354 "PE(20:3(8Z,11Z,14Z)/0:0)" 1.81 504.3069 M+H 3 503.3011893 C25H46NO7P HMDB0011516 LMGP02050022 77688 52925141 "TG(18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z)/o-18:0)" 10.07 891.7836 M+H 4 890.7727264 C59H102O5 HMDB0053208 131763858 omega-Hydroxyphylloquinone 8.78 467.3507 M+H 3 466.3447 C31H46O3 C20806 PE-NMe2(24:1(15Z)/24:1(15Z)) 9.09 940.7783 M+H 6 939.7656064 C55H106NO8P HMDB0114659 131821766 Asp Arg Asn 2.79 426.1737 M+Na 7 403.18155 C14H25N7O7 18076 PS(15:0/14:0) 9.43 694.465 M+H 1 693.4580844 C35H68NO10P HMDB0112320 LMGP03010140 77804 52925250 isovaleryl-L-carnitine 0.44 246.1697 M+H 1 245.162708 C12H23NO4 C20826 LMFA07070077 Leu His Asn 7.27 383.2042 M+H 1 382.19647 C16H26N6O5 16850 "PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(7Z,10Z,13Z,16Z,19Z))" 8.13 902.5745 M+Na 9 879.5778051 C52H82NO8P HMDB0008747 60193 53479417 PC(2:0/O-18:0)[U] 2.52 574.3839 M+Na 1 551.3950688 C28H58NO7P 40164 "PI(17:0/18:3(6Z,9Z,12Z))" 7.54 847.5289 M+H 5 846.525834 C44H79O13P LMGP06010202 80224 "PC(20:3(5Z,8Z,11Z)/16:0)" 7.82 784.5839 M+H 2 783.5778051 C44H82NO8P HMDB0008364 LMGP01012194 59810 53478949 Trp Trp Thr 2.77 492.2228 M+H 3 491.21687 C26H29N5O5 20606 PE-Cer(d14:1(4E)/18:0) 8.43 633.4928 M+H 6 632.489326 C34H69N2O6P LMSP03020001 Lactosylceramide (d18:1/26:1(17Z)) 9 1000.7702 M+H 4 999.7585925 C56H105NO13 HMDB0004873 7130 20057310 "LPA(0:0/18:2(9Z,12Z))" 1.05 435.2549 M+H 10 434.24334 C21H39O7P LMGP10050044 "PE(20:4(8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z))" 8.04 790.5426 M+H 6 789.5308549 C45H76NO8P HMDB0009431 60827 53479815 TG(21:0/22:1(13Z)/22:1(13Z))[iso3] 9.05 1063.9672 M+Na 7 1040.971092 C68H128O6 LMGL03012375 38873 Levomethadyl Acetate 0.93 354.2416 M+H 3 353.2354792 C23H31NO2 C08012 HMDB0015358 66780 15130 "PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z))" 7.89 931.5284 M+H 5 930.525834 C51H79O13P LMGP06010808 80830 Cytotrienin A 1.47 671.3266 M+Na 6 648.34107 C37H48N2O8 44850 "PGP(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 1.15 969.4602 M+Na 5 946.4761165 C50H76O13P2 HMDB0116480 131823135 His Val Met 9.74 386.182 M+H 9 385.17838 C16H27N5O4S 15685 Pro Cys 2.46 241.0602 M+Na 7 218.07251 C8H14N2O3S 23641 D-Fructose 6-phosphate;D-Fructose 6-phosphoric acid;Neuberg ester 10.26 261.0371 M+H 0 260.0297 C6H13O9P C00085 439160 "CL(8:0/8:0/10:0/18:2(9Z,11Z))" 0.96 1091.6159 M+Na 1 1068.627926 C53H98O17P2 HMDB0116851 131823460 Leukotriene D4-d5 1.03 502.2983 M+H 2 501.29209 C25H35D5N2O6S 96385 Sericetin 2.21 427.1532 M+Na 4 404.162375 C25H24O5 LMPK12111649 44599 LacCer(d18:1/14:0) 7.97 834.5989 M+H 6 833.586445 C44H83NO13 LMSP0501AB12 83816 "TG(15:0/18:0/20:4(5Z,8Z,11Z,14Z))" 9.09 869.7539 M+H 6 868.7519909 C56H100O6 HMDB0043065 131754195 "TG(17:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3]" 9.05 965.7573 M+H 2 964.751992 C64H100O6 LMGL03012233 38731 "TG(21:0/22:3(10Z,13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]" 9.06 1029.8924 M+H 8 1028.877192 C68H116O6 LMGL03012520 39018 Arg Leu Val 7.38 387.2707 M+H 2 386.26415 C17H34N6O4 15691 PI(O-20:0/19:1(9Z)) 10.13 893.6394 M+H 9 892.640469 C48H93O12P LMGP06020059 81043 SM(d18:1/26:1(17Z)) 9.05 841.7233 M+H 9 840.7084254 C49H97N2O6P HMDB0013461 LMSP03010009 41592 44260128 N-acetylsphingosine 1-phosphate 2 444.2463 M+Na 5 421.25933 C20H40NO6P 53980 Tyrosinamide 3.05 203.0805 M+Na 8 180.0898776 C9H12N2O2 HMDB0013319 595943 Glu Met 7.22 279.1001 M+H 3 278.09364 C10H18N2O5S 23687 TG(20:0/o-18:0/24:1(15Z)) 9.11 1009.9413 M+Na 9 986.9605272 C65H126O5 HMDB0046241 131757189 "DAT(16:0/25:0(2Me[S],3OH[S],4Me[S],6Me[S]))" 10.06 1025.7375 M+Na 10 1002.758262 C56H106O14 LMSL03000004 82432 PC(12:0/18:0)[U] 8.37 706.5352 M+H 4 705.5308549 C38H76NO8P 39181 PA(P-16:0/17:1(9Z)) 7.59 645.4846 M+H 1 644.478094 C36H69O7P LMGP10030010 82250 Arg Ser Ser 9.73 371.1632 M+Na 5 348.17573 C12H24N6O6 17369 Phosphocreatinine 0.44 216.0136 M+Na 4 193.0252423 C4H8N3O4P HMDB0041624 95994 71214 "TG(18:4(6Z,9Z,12Z,15Z)/22:1(13Z)/18:4(6Z,9Z,12Z,15Z))" 10.06 951.7329 M+Na 9 928.7519909 C61H100O6 HMDB0055435 131765956 "PE(16:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))" 7.09 736.4883 M+H 4 735.4839047 C41H70NO8P HMDB0008972 LMGP02010533 60401 52924236 PA(P-20:0/19:1(9Z)) 10.76 751.5627 M+Na 2 728.571994 C42H81O7P LMGP10030074 82314 SM(d18:1/19:0) 8.89 745.6269 M+H 7 744.614526 C42H85N2O6P LMSP03010055 83756 "PE(24:0/20:4(5Z,8Z,11Z,14Z))" 2.79 852.6546 M+H 8 851.6404054 C49H90NO8P HMDB0009729 61114 53480001 "PC(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z))" 7.94 856.5818 M+H 4 855.5778051 C50H82NO8P HMDB0008674 60120 53479311 Tetracosanoyl-CoA 8.34 1118.4729 M+H 4 1117.47007 C45H82N7O17P3S 58445 Estrane;19-Norandrostane 8.67 269.225 M+Na 4 246.23475 C18H30 C19641 57807 PS(P-16:0/19:0) 7.95 762.5628 M+H 2 761.557073 C41H80NO9P LMGP03030016 78756 "TG(20:0/22:5(7Z,10Z,13Z,16Z,19Z)/20:0)" 9.06 1015.8572 M+Na 9 992.8771914 C65H116O6 HMDB0046179 131757127 "PI(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 8.19 895.5738 M+H 5 894.562219 C49H83O12P LMGP06030090 81167 N2-Acetyl-L-aminoadipate 0.67 226.0706 M+Na 10 203.07937 C8H13NO5 C12986 63446 443992 Neuromedin N (1-4) 1.81 505.3025 M+H 1 504.294785 C26H40N4O6 HMDB0013021 53481582 Thr Gly Gly 0.65 256.0912 M+Na 3 233.10117 C8H15N3O5 15962 PI(16:0/19:1(9Z)) 2.83 851.5651 M+H 1 850.557134 C44H83O13P LMGP06010164 80186 SM(d18:1/25:0) 9.08 829.723 M+H 9 828.708427 C48H97N2O6P LMSP03010027 41601 "PS(22:4(7Z,10Z,13Z,16Z)/21:0)" 8.23 904.6091 M+Na 6 881.614588 C49H88NO10P LMGP03010812 78476 Dicrocin 1.61 675.2561 M+Na 10 652.2731061 C32H44O14 HMDB0002353 22833595 "PI(19:0/20:5(5Z,8Z,11Z,14Z,17Z))" 7.65 899.5588 M+H 6 898.557134 C48H83O13P LMGP06010441 80463 Tetrahydrodipicolinate 6.94 172.0621 M+H 10 171.0531578 C7H9NO4 HMDB0012289 62916 632 "PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 1.7 557.2923 M+H 9 556.280123 C28H45O9P LMGP04050016 80004 "PG(20:5(5Z,8Z,11Z,14Z,17Z)/13:0)" 9.51 727.4601 M+H 8 726.447189 C39H67O10P LMGP04010649 79474 Trihexosylceramide (d18:1/24:0) 7.66 1158.7813 M+Na 3 1135.795766 C60H113NO18 HMDB0004886 7143 14184732 "LysoPA(18:3(6Z,9Z,12Z)/0:0)" 1.26 433.2363 M+H 3 432.2276905 C21H37O7P HMDB0114743 131821848 "TG(22:2(13Z,16Z)/18:0/22:2(13Z,16Z))" 9.15 995.9074 M+H 7 994.8928415 C65H118O6 HMDB0054371 131764968 "TG(20:4(5Z,8Z,11Z,14Z)/o-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 10.07 963.7705 M+Na 8 940.7883764 C63H104O5 HMDB0054340 131764937 "CL(8:0/11:0/12:0/18:2(9Z,11Z))" 10.06 1139.7155 M+H 2 1138.706176 C58H108O17P2 HMDB0118072 131824681 Galabiosylceramide (d18:1/25:0) 10.07 1010.752 M+Na 4 987.7585925 C55H105NO13 HMDB0004841 7100 20057282 N-Acetyl-L-glutamate;N-Acetyl-L-glutamic acid 10.34 212.0532 M+Na 1 189.0637 C7H11NO5 C00624 70914 PA(12:0/15:1(9Z)) 2.98 599.3736 M+Na 9 576.379109 C30H57O8P LMGP10010046 81212 Filicin;Filixic acid BBB 1.23 669.2951 M+H 7 668.28328 C36H44O12 C10693 68501 Isochapelieric acid methyl ester 6.92 437.1959 M+H 0 436.188591 C26H28O6 LMPK12100080 48440 "DAT(16:0/23:0(2Me[S],3OH[S],4Me[S],6Me[S]))" 10.07 997.7094 M+Na 7 974.726962 C54H102O14 LMSL03000002 82430 PA(O-20:0/13:0) 7.82 649.5187 M+H 3 648.509394 C36H73O7P LMGP10020043 82189 "PA(22:4(7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 1.7 797.5075 M+H 5 796.5043063 C47H73O8P HMDB0115346 LMGP10010042 81208 52928635 LacCer(d18:0/14:0) 7.99 858.5882 M+Na 4 835.602095 C44H85NO13 LMSP0501AB13 83817 "PGP(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z))" 7.67 927.512 M+H 3 926.5074166 C48H80O13P2 HMDB0116476 131823131 PG(18:0/16:0) 8.2 751.543 M+H 7 750.5410853 C40H79O10P HMDB0010600 LMGP04010888 61875 52927153 PG(15:0/0:0) 9.42 471.2713 M+H 1 470.264473 C21H43O9P LMGP04050034 80022 "PGP(20:4(5Z,8Z,11Z,14Z)/22:5(4Z,7Z,10Z,13Z,16Z))" 1.21 947.4893 M+Na 9 924.4917666 C48H78O13P2 HMDB0116486 131823141 "TG(15:0/22:4(7Z,10Z,13Z,16Z)/15:0)" 9.07 855.7362 M+H 9 854.7363409 C55H98O6 HMDB0043569 131754689 Tyr Gln Gln 0.65 438.2018 M+H 8 437.19105 C19H27N5O7 20796 "TG(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z))" 9.06 911.7202 M+H 9 910.7050407 C60H94O6 HMDB0043797 131754915 Phenylacetylglycine 1.23 216.0645 M+Na 7 193.0738932 C10H11NO3 C05598 HMDB0000821 4237 68144 "PG(18:3(6Z,9Z,12Z)/18:0)" 9.88 773.5328 M+H 0 772.5254352 C42H77O10P HMDB0010662 LMGP04010377 61933 52926642 "PI(22:4(7Z,10Z,13Z,16Z)/20:5(5Z,8Z,11Z,14Z,17Z))" 7.89 933.5404 M+H 9 932.541484 C51H81O13P LMGP06010780 80802 Marmesin;(+)-Marmesin 0.49 247.0945 M+H 8 246.0892 C14H14O4 C09276 334704 Isorhamnetin 3-(6''-acetylgalactoside) 9.81 521.1284 M+H 1 520.121696 C24H24O13 LMPK12112334 50750 "PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 8.29 880.516 M+H 4 879.5050341 C50H74NO10P HMDB0012450 LMGP01030017 76478 46891812 "PI(O-20:0/17:2(9Z,12Z))" 8.04 885.5818 M+Na 1 862.593519 C46H87O12P LMGP06020051 81035 "PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/19:0)" 7.36 763.5207 M+H 9 762.519959 C44H75O8P LMGP10010832 81998 "PI(18:4(6Z,9Z,12Z,15Z)/20:3(8Z,11Z,14Z))" 7.63 881.525 M+H 9 880.510184 C47H77O13P LMGP06010415 80437 "PI(P-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 8.19 945.5761 M+Na 7 922.593519 C51H87O12P LMGP06030001 81078 METABOLITES_END #END