#METABOLOMICS WORKBENCH lmishra_20240731_042133 DATATRACK_ID:5062 STUDY_ID:ST003378 ANALYSIS_ID:AN005533 PROJECT_ID:PR002095
VERSION 1
CREATED_ON 09-03-2024
#PROJECT
PR:PROJECT_TITLE Effects of Aldehydes on lipid metabolism in mice
PR:PROJECT_SUMMARY Obesity and fatty liver diseases-metabolic dysfunction-associated steatotic
PR:PROJECT_SUMMARY liver disease (MASLD and MASH) affect over a third of the global population and
PR:PROJECT_SUMMARY are exacerbated in individuals with reduced functional aldehyde dehydrogenase 2
PR:PROJECT_SUMMARY (ALDH2), observed in approximately 560 million people. Current treatment to
PR:PROJECT_SUMMARY prevent disease progression to cancer remains inadequate, requiring innovative
PR:PROJECT_SUMMARY approaches. We observe that Aldh2-/- and Aldh2-/-Sptbn1+/- mice develop
PR:PROJECT_SUMMARY phenotypes of human Metabolic Syndrome (MetS) and MASH with a striking
PR:PROJECT_SUMMARY accumulation of endogenous aldehydes such as 4-hydroxynonenal (4-HNE). While
PR:PROJECT_SUMMARY phospholipids are often modified by reactive aldehydes that accumulate in the
PR:PROJECT_SUMMARY absence of ALDH2, to understand the mechanisms for the differences in liver
PR:PROJECT_SUMMARY metabolism in ASKO mice, we analyzed liver metabolomics and lipidomics from mice
PR:PROJECT_SUMMARY models. Briefly, C57BL/6 mice (n=15) were from 3 groups (WT, Aldh2-/-(ko),
PR:PROJECT_SUMMARY Aldh2-/-Sptbn1+/-(double), n=5 per group) and fed normal chow diet for 10
PR:PROJECT_SUMMARY months. For quality control, 6 QC samples were also included in the analysis
PR:PROJECT_SUMMARY (total 21 samples). We observed that livers of Aldh2-/-Sptbn1+/- mice had
PR:PROJECT_SUMMARY substantially higher levels of all investigated phospholipids, including â¥
PR:PROJECT_SUMMARY 2-fold increase in 26% of phosphatidylethanolamine (PE) lipid types and â¥
PR:PROJECT_SUMMARY 2-fold increase in 32% of phosphatidylserine (PS) lipid types, compared to
PR:PROJECT_SUMMARY livers of WT mice. Similarly, increased abundances of TGs and diacylglycerides
PR:PROJECT_SUMMARY (DGs) lipid types were also observed in the livers of Aldh2-/-Sptbn1+/- mice.
PR:PROJECT_SUMMARY These results demonstrated that Aldehydes altered lipid metabolism which may be
PR:PROJECT_SUMMARY implicated in the progression of liver MetS, MASLD/MASH in Aldh2-/-Sptbn1+/-
PR:PROJECT_SUMMARY mice.
PR:INSTITUTE Northwell health
PR:LAST_NAME Mishra
PR:FIRST_NAME Lopa
PR:ADDRESS 350 Community Drive, Manhasset, NY, 11030, USA
PR:EMAIL lopamishra2@gmail.com
PR:PHONE 516-562-1307
PR:PUBLICATIONS https://pubmed.ncbi.nlm.nih.gov/39217614, doi: 10.1016/j.celrep.2024.114676
PR:DOI http://dx.doi.org/10.21228/M8TC1H
#STUDY
ST:STUDY_TITLE Effects of Aldehydes on lipid metabolism in mice
ST:STUDY_SUMMARY Obesity and fatty liver diseases-metabolic dysfunction-associated steatotic
ST:STUDY_SUMMARY liver disease (MASLD and MASH) affect over a third of the global population and
ST:STUDY_SUMMARY are exacerbated in individuals with reduced functional aldehyde dehydrogenase 2
ST:STUDY_SUMMARY (ALDH2), observed in approximately 560 million people. Current treatment to
ST:STUDY_SUMMARY prevent disease progression to cancer remains inadequate, requiring innovative
ST:STUDY_SUMMARY approaches. We observe that Aldh2-/- and Aldh2-/-Sptbn1+/- mice develop
ST:STUDY_SUMMARY phenotypes of human Metabolic Syndrome (MetS) and MASH with a striking
ST:STUDY_SUMMARY accumulation of endogenous aldehydes such as 4-hydroxynonenal (4-HNE). While
ST:STUDY_SUMMARY phospholipids are often modified by reactive aldehydes that accumulate in the
ST:STUDY_SUMMARY absence of ALDH2, to understand the mechanisms for the differences in liver
ST:STUDY_SUMMARY metabolism in ASKO mice, we analyzed liver metabolomics and lipidomics from mice
ST:STUDY_SUMMARY models. Briefly, C57BL/6 mice (n=15) were from 3 groups (WT, Aldh2-/-(ko),
ST:STUDY_SUMMARY Aldh2-/-Sptbn1+/-(double), n=5 per group) and fed normal chow diet for 10
ST:STUDY_SUMMARY months. For quality control, 6 QC samples were also included in the analysis
ST:STUDY_SUMMARY (total 21 samples). We observed that livers of Aldh2-/-Sptbn1+/- mice had
ST:STUDY_SUMMARY substantially higher levels of all investigated phospholipids, including â¥
ST:STUDY_SUMMARY 2-fold increase in 26% of phosphatidylethanolamine (PE) lipid types and â¥
ST:STUDY_SUMMARY 2-fold increase in 32% of phosphatidylserine (PS) lipid types, compared to
ST:STUDY_SUMMARY livers of WT mice. Similarly, increased abundances of TGs and diacylglycerides
ST:STUDY_SUMMARY (DGs) lipid types were also observed in the livers of Aldh2-/-Sptbn1+/- mice.
ST:STUDY_SUMMARY These results demonstrated that Aldehydes altered lipid metabolism which may be
ST:STUDY_SUMMARY implicated in the progression of liver MetS, MASLD/MASH in Aldh2-/-Sptbn1+/-
ST:STUDY_SUMMARY mice.
ST:INSTITUTE Feinstein Institutes for Medical Research
ST:LAST_NAME Lopa
ST:FIRST_NAME Mishra
ST:ADDRESS 350 Community Drive, Mahasset, NY, 11030
ST:EMAIL lopamishra2@gmail.com
ST:PHONE 516-562-1307
ST:SUBMIT_DATE 2024-07-31
#SUBJECT
SU:SUBJECT_TYPE Mammal
SU:SUBJECT_SPECIES Mus musculus
SU:TAXONOMY_ID 10090
#SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS 8_8_ko3_p1 S11 Genotype:Aldh2-knockout | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_1501.CDF
SUBJECT_SAMPLE_FACTORS 9_10_ko5_p1 S12 Genotype:Aldh2-knockout | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_1601.CDF
SUBJECT_SAMPLE_FACTORS 10_9_ko4_p1 S13 Genotype:Aldh2-knockout | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_1701.CDF
SUBJECT_SAMPLE_FACTORS 2_7_ko2_p1 S25 Genotype:Aldh2-knockout | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_0801.CDF
SUBJECT_SAMPLE_FACTORS 5_6_ko1_p1 S28 Genotype:Aldh2-knockout | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_1101.CDF
SUBJECT_SAMPLE_FACTORS 8_8_ko3_p1 S32 Genotype:Aldh2-knockout | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_1501.CDF
SUBJECT_SAMPLE_FACTORS 9_10_ko5_p1 S33 Genotype:Aldh2-knockout | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_1601.CDF
SUBJECT_SAMPLE_FACTORS 10_9_ko4_p1 S34 Genotype:Aldh2-knockout | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_1701.CDF
SUBJECT_SAMPLE_FACTORS 2_7_ko2_p1 S4 Genotype:Aldh2-knockout | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_0801.CDF
SUBJECT_SAMPLE_FACTORS 2_7_ko2_p1 S46 Genotype:Aldh2-knockout | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_0801.CDF
SUBJECT_SAMPLE_FACTORS 5_6_ko1_p1 S49 Genotype:Aldh2-knockout | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_1101.CDF
SUBJECT_SAMPLE_FACTORS 8_8_ko3_p1 S53 Genotype:Aldh2-knockout | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_1501.CDF
SUBJECT_SAMPLE_FACTORS 9_10_ko5_p1 S54 Genotype:Aldh2-knockout | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_1601.CDF
SUBJECT_SAMPLE_FACTORS 10_9_ko4_p1 S55 Genotype:Aldh2-knockout | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_1701.CDF
SUBJECT_SAMPLE_FACTORS 2_7_ko2_p1 S67 Genotype:Aldh2-knockout | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_0801.CDF
SUBJECT_SAMPLE_FACTORS 5_6_ko1_p1 S7 Genotype:Aldh2-knockout | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_1101.CDF
SUBJECT_SAMPLE_FACTORS 5_6_ko1_p1 S70 Genotype:Aldh2-knockout | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_1101.CDF
SUBJECT_SAMPLE_FACTORS 8_8_ko3_p1 S74 Genotype:Aldh2-knockout | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_1501.CDF
SUBJECT_SAMPLE_FACTORS 9_10_ko5_p1 S75 Genotype:Aldh2-knockout | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_1601.CDF
SUBJECT_SAMPLE_FACTORS 10_9_ko4_p1 S76 Genotype:Aldh2-knockout | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_1701.CDF
SUBJECT_SAMPLE_FACTORS 7_12_double2_p1 S10 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_1401.CDF
SUBJECT_SAMPLE_FACTORS 12_11_double1_p1 S16 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_2001.CDF
SUBJECT_SAMPLE_FACTORS 13_13_double3_p1 S17 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_2101.CDF
SUBJECT_SAMPLE_FACTORS 14_15_double5_p1 S18 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_2201.CDF
SUBJECT_SAMPLE_FACTORS 4_14_double4_p1 S27 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_1001.CDF
SUBJECT_SAMPLE_FACTORS 7_12_double2_p1 S31 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_1401.CDF
SUBJECT_SAMPLE_FACTORS 12_11_double1_p1 S37 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_2001.CDF
SUBJECT_SAMPLE_FACTORS 13_13_double3_p1 S38 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_2101.CDF
SUBJECT_SAMPLE_FACTORS 14_15_double5_p1 S39 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_2201.CDF
SUBJECT_SAMPLE_FACTORS 4_14_double4_p1 S48 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_1001.CDF
SUBJECT_SAMPLE_FACTORS 7_12_double2_p1 S52 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_1401.CDF
SUBJECT_SAMPLE_FACTORS 12_11_double1_p1 S58 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_2001.CDF
SUBJECT_SAMPLE_FACTORS 13_13_double3_p1 S59 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_2101.CDF
SUBJECT_SAMPLE_FACTORS 4_14_double4_p1 S6 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_1001.CDF
SUBJECT_SAMPLE_FACTORS 14_15_double5_p1 S60 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_2201.CDF
SUBJECT_SAMPLE_FACTORS 4_14_double4_p1 S69 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_1001.CDF
SUBJECT_SAMPLE_FACTORS 7_12_double2_p1 S73 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_1401.CDF
SUBJECT_SAMPLE_FACTORS 12_11_double1_p1 S79 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_2001.CDF
SUBJECT_SAMPLE_FACTORS 13_13_double3_p1 S80 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_2101.CDF
SUBJECT_SAMPLE_FACTORS 14_15_double5_p1 S81 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_2201.CDF
SUBJECT_SAMPLE_FACTORS QC S1 Genotype:- | Sample source:- protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_0501.CDF
SUBJECT_SAMPLE_FACTORS QC.3 S14 Genotype:- | Sample source:- protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_1801.CDF
SUBJECT_SAMPLE_FACTORS QC.1 S2 Genotype:- | Sample source:- protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_0601.CDF
SUBJECT_SAMPLE_FACTORS QC.4 S20 Genotype:- | Sample source:- protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_2401.CDF
SUBJECT_SAMPLE_FACTORS QC.5 S21 Genotype:- | Sample source:- protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_2501.CDF
SUBJECT_SAMPLE_FACTORS QC S22 Genotype:- | Sample source:- protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_0501.CDF
SUBJECT_SAMPLE_FACTORS QC.1 S23 Genotype:- | Sample source:- protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_0601.CDF
SUBJECT_SAMPLE_FACTORS QC.2 S29 Genotype:- | Sample source:- protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_1201.CDF
SUBJECT_SAMPLE_FACTORS QC.3 S35 Genotype:- | Sample source:- protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_1801.CDF
SUBJECT_SAMPLE_FACTORS QC.4 S41 Genotype:- | Sample source:- protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_2401.CDF
SUBJECT_SAMPLE_FACTORS QC.5 S42 Genotype:- | Sample source:- protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_2501.CDF
SUBJECT_SAMPLE_FACTORS QC S43 Genotype:- | Sample source:- protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_0501.CDF
SUBJECT_SAMPLE_FACTORS QC.1 S44 Genotype:- | Sample source:- protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_0601.CDF
SUBJECT_SAMPLE_FACTORS QC.2 S50 Genotype:- | Sample source:- protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_1201.CDF
SUBJECT_SAMPLE_FACTORS QC.3 S56 Genotype:- | Sample source:- protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_1801.CDF
SUBJECT_SAMPLE_FACTORS QC.4 S62 Genotype:- | Sample source:- protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_2401.CDF
SUBJECT_SAMPLE_FACTORS QC.5 S63 Genotype:- | Sample source:- protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_2501.CDF
SUBJECT_SAMPLE_FACTORS QC S64 Genotype:- | Sample source:- protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_0501.CDF
SUBJECT_SAMPLE_FACTORS QC.1 S65 Genotype:- | Sample source:- protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_0601.CDF
SUBJECT_SAMPLE_FACTORS QC.2 S71 Genotype:- | Sample source:- protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_1201.CDF
SUBJECT_SAMPLE_FACTORS QC.3 S77 Genotype:- | Sample source:- protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_1801.CDF
SUBJECT_SAMPLE_FACTORS QC.2 S8 Genotype:- | Sample source:- protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_1201.CDF
SUBJECT_SAMPLE_FACTORS QC.4 S83 Genotype:- | Sample source:- protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_2401.CDF
SUBJECT_SAMPLE_FACTORS QC.5 S84 Genotype:- | Sample source:- protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_2501.CDF
SUBJECT_SAMPLE_FACTORS 11_1_wt1_p1 S15 Genotype:Wild-type | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_1901.CDF
SUBJECT_SAMPLE_FACTORS 15_3_wt3_p1 S19 Genotype:Wild-type | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_2301.CDF
SUBJECT_SAMPLE_FACTORS 1_2_wt2_p1 S24 Genotype:Wild-type | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_0701.CDF
SUBJECT_SAMPLE_FACTORS 3_5_wt1_p1 S26 Genotype:Wild-type | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_0901.CDF
SUBJECT_SAMPLE_FACTORS 1_2_wt2_p1 S3 Genotype:Wild-type | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_0701.CDF
SUBJECT_SAMPLE_FACTORS 6_4_wt4_p1 S30 Genotype:Wild-type | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_1301.CDF
SUBJECT_SAMPLE_FACTORS 11_1_wt1_p1 S36 Genotype:Wild-type | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_1901.CDF
SUBJECT_SAMPLE_FACTORS 15_3_wt3_p1 S40 Genotype:Wild-type | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_2301.CDF
SUBJECT_SAMPLE_FACTORS 1_2_wt2_p1 S45 Genotype:Wild-type | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_0701.CDF
SUBJECT_SAMPLE_FACTORS 3_5_wt1_p1 S47 Genotype:Wild-type | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_0901.CDF
SUBJECT_SAMPLE_FACTORS 3_5_wt1_p1 S5 Genotype:Wild-type | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_0901.CDF
SUBJECT_SAMPLE_FACTORS 6_4_wt4_p1 S51 Genotype:Wild-type | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_1301.CDF
SUBJECT_SAMPLE_FACTORS 11_1_wt1_p1 S57 Genotype:Wild-type | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_1901.CDF
SUBJECT_SAMPLE_FACTORS 15_3_wt3_p1 S61 Genotype:Wild-type | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_2301.CDF
SUBJECT_SAMPLE_FACTORS 1_2_wt2_p1 S66 Genotype:Wild-type | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_0701.CDF
SUBJECT_SAMPLE_FACTORS 3_5_wt1_p1 S68 Genotype:Wild-type | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_0901.CDF
SUBJECT_SAMPLE_FACTORS 6_4_wt4_p1 S72 Genotype:Wild-type | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_1301.CDF
SUBJECT_SAMPLE_FACTORS 11_1_wt1_p1 S78 Genotype:Wild-type | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_1901.CDF
SUBJECT_SAMPLE_FACTORS 15_3_wt3_p1 S82 Genotype:Wild-type | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_2301.CDF
SUBJECT_SAMPLE_FACTORS 6_4_wt4_p1 S9 Genotype:Wild-type | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_1301.CDF
#COLLECTION
CO:COLLECTION_SUMMARY C57BL/6 mice (n=15) were from 3 groups (WT, Aldh2-/-(ko),
CO:COLLECTION_SUMMARY Aldh2-/-Sptbn1+/-(double), n=5 per group) and fed normal chow diet for 10
CO:COLLECTION_SUMMARY months. Mice were euthanized and biospecimens were collected at the study
CO:COLLECTION_SUMMARY endpoints. For quality control, 6 QC samples were also included in the analysis
CO:COLLECTION_SUMMARY (total 21 samples).
CO:SAMPLE_TYPE Liver
#TREATMENT
TR:TREATMENT_SUMMARY No treatment. Mice from different genotypes (WT, Aldh2-/-, Aldh2-/-Sptbn1+/-)
TR:TREATMENT_SUMMARY were fed on normal chow diet for 10 months.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY Add 150 μL of chilled Water/Methanol/isopropyl alcohol (IPA) (35:25:40)
SP:SAMPLEPREP_SUMMARY containing the internal standards (Add 10 μL of Debrisoquine (1 mg/mL in ddH2O)
SP:SAMPLEPREP_SUMMARY and add 50 μL of 4-NBA (1 mg/mL in methanol) to 10 mL of 35% Water, 25%
SP:SAMPLEPREP_SUMMARY Methanol, 40% IPA) to the tissue (not more than 5mg of tissue). Homogenize
SP:SAMPLEPREP_SUMMARY samples on ice Add 150 ACN to the Homogenized samples. Vortex and keep it at -20
SP:SAMPLEPREP_SUMMARY °C for 20-30 minutes. Centrifuge samples at 14000 rpm for 15 min at 4 °C.
SP:SAMPLEPREP_SUMMARY Transfer Supernatant to MS sample vial (GLASS), cap, and run. Keep pellet for
SP:SAMPLEPREP_SUMMARY protein analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY For lipidomics
CH:INSTRUMENT_NAME Waters Acquity
CH:COLUMN_NAME ACQUITY UPLC CSH C18 (2.1 x 50mm, 1.7um)
CH:COLUMN_TEMPERATURE 65
CH:FLOW_GRADIENT 0-0.5 min with 60% (A)+40%(B), 0.5-8.5 min 100% (B), 8.5-11 min 60% (A)+40%(B)
CH:FLOW_RATE 0.5 mL/min
CH:SOLVENT_A 50% acetonitrile/50% water; 0.1% formic acid
CH:SOLVENT_B 90% isopropyl alcohol (IPA) /10% acetonitrile; 0.1% formic acid
CH:CHROMATOGRAPHY_TYPE Reversed phase
#ANALYSIS
AN:ANALYSIS_TYPE MS
#MS
MS:INSTRUMENT_NAME Waters Xevo-TQ-S
MS:INSTRUMENT_TYPE QTOF
MS:MS_TYPE ESI
MS:MS_COMMENTS The column eluent was introduced directly into the mass spectrometer by
MS:MS_COMMENTS electrospray. Mass spectrometry was performed on a quadrupole-time-of-flight
MS:MS_COMMENTS mass spectrometer operating in either negative or positive electrospray
MS:MS_COMMENTS ionization. Positive mode has a capillary voltage of 3.0 kV, a sampling cone
MS:MS_COMMENTS voltage of 30 V, and a source offset of 80 V. Negative mode has a capillary
MS:MS_COMMENTS voltage of 2.75 kV, a sampling cone voltage of 20 V, and a source offset of 80
MS:MS_COMMENTS V. The de-solvation gas flow was 600 L/hr. and the temperature was set to 500
MS:MS_COMMENTS â°C. The cone gas flow was 25 L/h, and the source temperature was 100 â°C. The
MS:MS_COMMENTS data were acquired in the Sensitivity and MS Mode with a scan time of 0.1
MS:MS_COMMENTS seconds, and inter-scan delay at 0.08 seconds. Accurate mass was maintained by
MS:MS_COMMENTS infusing Leucine Enkephalin (556.2771 m/z) in 50% aqueous acetonitrile (1.0
MS:MS_COMMENTS ng/mL ) at a rate of 10 μL/min via the lock-spray interface every 10 seconds.
MS:MS_COMMENTS Data were acquired in centroid mode from 50 to 1200 m/z mass range for TOF-MS
MS:MS_COMMENTS scanning. Pooled sample injections at the beginning and end of the run (one pool
MS:MS_COMMENTS was created by mixing a set aliquot from all samples) were used as quality
MS:MS_COMMENTS controls (QCs) to assess inconsistencies that are particularly evident in large
MS:MS_COMMENTS batch acquisitions in terms of retention time drifts and variation in ion
MS:MS_COMMENTS intensity over time. Peak picking from the Waters raw data was done using an
MS:MS_COMMENTS R-based implementation of XCMS with parameter optimization using the
MS:MS_COMMENTS Isotopologue Parameter Optimization (IPO) package. Intensity values were
MS:MS_COMMENTS standardized to internal standards and protein quantification (per Bradford
MS:MS_COMMENTS assay) for each sample. Data integrity check, normalization, univariate analysis
MS:MS_COMMENTS and principal component analysis (PCA) was completed.
MS:ION_MODE NEGATIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS Normalized peak intensity
MS_METABOLITE_DATA_START
Samples S11 S12 S13 S4 S7 S10 S16 S17 S18 S6 S1 S14 S2 S20 S21 S8 S15 S19 S3 S5 S9
Factors Genotype:Aldh2-knockout | Sample source:Liver Genotype:Aldh2-knockout | Sample source:Liver Genotype:Aldh2-knockout | Sample source:Liver Genotype:Aldh2-knockout | Sample source:Liver Genotype:Aldh2-knockout | Sample source:Liver Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver Genotype:- | Sample source:- Genotype:- | Sample source:- Genotype:- | Sample source:- Genotype:- | Sample source:- Genotype:- | Sample source:- Genotype:- | Sample source:- Genotype:Wild-type | Sample source:Liver Genotype:Wild-type | Sample source:Liver Genotype:Wild-type | Sample source:Liver Genotype:Wild-type | Sample source:Liver Genotype:Wild-type | Sample source:Liver
"(14-{3_4_5_11_16_17_18-heptahydroxy-8_14-dioxo-9_13-dioxatricyclo[13.3.1.0²_?]nonadeca-1(19)_2_4_6_15_17-hexaen-10-yl}-2_3_4_7_8_9-hexahydroxy-12_17-dioxo-13_16-dioxatetracyclo[13.3.1.0?_¹?.0?_¹¹]nonadeca-1_3_5(18)_6_8_10-hexaen-19-yl)oxidanesulfonic acid" 0.1807 0.1794 0.1367 0.1320 0.1354 0.2430 0.3487 0.3087 0.1708 0.2580 1.4541 1.3615 1.4886 1.3772 1.3086 1.4784 0.2288 0.1258 0.1178 0.1254 0.2087
Arg Lys His 0.0271 0.0250 0.0195 0.0192 0.0214 0.0283 0.0598 0.0422 0.0283 0.0351 0.1991 0.2011 0.2255 0.2040 0.2084 0.1861 0.0361 0.0165 0.0198 0.0213 0.0324
Arg Trp Ala 0.0057 0.0042 0.0044 0.0031 0.0045 0.0048 0.0143 0.0073 0.0054 0.0066 0.0343 0.0392 0.0378 0.0414 0.0401 0.0412 0.0063 0.0033 0.0032 0.0034 0.0060
Asn-Abu-OH 0.0452 0.0447 0.0391 0.0469 0.0458 0.0641 0.0626 0.0673 0.0434 0.0663 0.4574 0.3612 0.4293 0.3587 0.3888 0.3736 0.0772 0.0346 0.0289 0.0359 0.0583
Asn-Asp-OH 0.1146 0.0877 0.0834 0.1059 0.0827 0.1470 0.1691 0.1630 0.1190 0.1940 1.0751 0.8141 1.0893 0.8402 0.7974 1.0277 0.1383 0.0674 0.0617 0.1085 0.1208
Asn Lys Tyr 0.0665 0.0501 0.0511 0.0401 0.0586 0.0719 0.1478 0.1125 0.0512 0.0769 0.4721 0.4429 0.5331 0.4422 0.5008 0.4890 0.0935 0.0312 0.0352 0.0390 0.0776
"CL(1^-[18:2(9Z_12Z)/0:0]_3^-[18:2(9Z_12Z)/0:0])" 0.0318 0.0515 0.0549 0.0141 0.0248 0.0262 0.0540 0.0843 0.0364 0.0339 0.1104 0.3209 0.1698 0.3330 0.2903 0.2247 0.0383 0.0316 0.0110 0.0121 0.0228
CL(8:0/10:0/12:0/12:0) 0.0222 0.0236 0.0219 0.0124 0.0194 0.0250 0.0563 0.0382 0.0211 0.0267 0.1920 0.1657 0.1738 0.1733 0.1591 0.1877 0.0350 0.0139 0.0117 0.0148 0.0169
CL(8:0/10:0/13:0/13:0) 0.0489 0.0467 0.0568 0.0220 0.0337 0.0404 0.0575 0.0963 0.0337 0.0648 0.2734 0.2772 0.2993 0.2650 0.3111 0.2540 0.0353 0.0218 0.0198 0.0176 0.0336
"CL(8:0/8:0/11:0/18:2(9Z_11Z))" 0.0437 0.0462 0.0457 0.0265 0.0316 0.0442 0.0568 0.0837 0.0402 0.0696 0.3094 0.2996 0.3502 0.2589 0.3144 0.2900 0.0412 0.0196 0.0196 0.0196 0.0345
CL(8:0/8:0/12:0/12:0) 0.0636 0.0545 0.0563 0.0346 0.0520 0.0689 0.1191 0.1110 0.0713 0.0947 0.4871 0.4848 0.5156 0.4798 0.4545 0.5039 0.0709 0.0391 0.0440 0.0413 0.0609
CL(8:0/8:0/8:0/15:0) 0.1906 0.2239 0.1792 0.0992 0.2340 0.2096 0.4418 0.4280 0.1214 0.2163 1.4722 1.3337 1.5108 1.3478 1.3316 1.4488 0.3282 0.1066 0.0944 0.1038 0.1521
CoA(26:0(3OH[S])) 0.0194 0.0183 0.0143 0.0136 0.0151 0.0227 0.0470 0.0340 0.0197 0.0296 0.1777 0.1540 0.1734 0.1512 0.1440 0.1653 0.0252 0.0134 0.0123 0.0167 0.0201
Cyananin 0.2895 0.3375 0.3202 0.2771 0.2576 0.4027 0.8422 0.6110 0.3310 0.4557 2.8015 2.9547 2.9028 2.3319 2.5364 3.0581 0.4034 0.2193 0.2594 0.2455 0.3617
Cyclolinopeptide A 0.0832 0.0923 0.0800 0.0455 0.0690 0.1078 0.2175 0.1543 0.0858 0.1225 0.6782 0.6478 0.7124 0.6347 0.5498 0.7003 0.0959 0.0422 0.0450 0.0524 0.0617
Cyclolinopeptide H 0.0434 0.0412 0.0343 0.0328 0.0367 0.0548 0.1193 0.0733 0.0374 0.0518 0.3589 0.3349 0.3765 0.3183 0.3370 0.3399 0.0691 0.0280 0.0235 0.0275 0.0488
Cyclolinopeptide I 0.0225 0.0186 0.0180 0.0149 0.0182 0.0211 0.0487 0.0397 0.0258 0.0306 0.2019 0.1840 0.1955 0.1864 0.1836 0.1883 0.0330 0.0153 0.0179 0.0210 0.0251
Cysteineglutathione disulfide 0.1278 0.1479 0.1451 0.0917 0.0997 0.1392 0.2784 0.2123 0.1300 0.2040 0.9082 0.9326 0.9317 0.9406 0.9713 1.0140 0.1480 0.0795 0.0577 0.0939 0.1932
Cytidine 2^-phosphate 0.0748 0.0748 0.0829 0.0887 0.0824 0.1096 0.1350 0.1174 0.0809 0.1215 0.9546 0.6646 0.9396 0.6650 0.6122 0.7432 0.1145 0.0496 0.0783 0.1277 0.0828
delta5-Demissine 0.0327 0.0376 0.0240 0.0290 0.0219 0.0898 0.1474 0.0618 0.0370 0.0427 0.2871 0.2851 0.3388 0.2440 0.2982 0.2605 0.0697 0.0275 0.0110 0.0271 0.0511
Deoxyadenosine triphosphate 0.0398 0.0501 0.0402 0.0269 0.0399 0.0709 0.1304 0.0662 0.0448 0.0652 0.4560 0.3309 0.4407 0.3389 0.4236 0.3793 0.0612 0.0244 0.0333 0.0292 0.0615
DG(20:1n9/0:0/18:2n6) 0.0289 0.0250 0.0236 0.0192 0.0255 0.0321 0.0691 0.0409 0.0294 0.0344 0.2584 0.2268 0.2673 0.2046 0.2236 0.2371 0.0351 0.0166 0.0319 0.0216 0.0358
"DG(21:0/22:5(7Z_10Z_13Z_16Z_19Z)/0:0)[iso2]" 0.7280 0.8341 0.7774 0.6824 0.6108 0.8449 0.9424 1.4843 1.0713 2.2765 7.8772 7.7841 8.5512 7.6140 7.6580 7.8708 0.7361 0.3451 0.9025 0.6197 1.0709
"DG(21:0/22:6(4Z_7Z_10Z_13Z_16Z_19Z)/0:0)[iso2]" 0.1878 0.1172 0.1841 0.1157 0.1569 0.1523 0.2959 0.2620 0.1757 0.2202 1.2859 1.2917 1.4753 1.2887 1.2700 1.3655 0.2171 0.0918 0.1404 0.1139 0.2442
dGDP 0.0424 0.0401 0.0269 0.0275 0.0342 0.0441 0.1016 0.0608 0.0388 0.0635 0.3127 0.2859 0.3812 0.2490 0.2937 0.3136 0.0507 0.0259 0.0270 0.0234 0.0517
DHAP(6:0) 0.2654 0.2826 0.3872 0.3209 0.2811 0.6308 1.1191 0.6571 0.2865 0.3112 2.9622 2.5868 2.9580 2.6298 2.5702 2.8166 0.4632 0.2052 0.2569 0.2571 0.2198
Diadenosine pentaphosphate 0.0341 0.0298 0.0234 0.0230 0.0284 0.0403 0.0717 0.0541 0.0280 0.0453 0.2751 0.2463 0.2982 0.2461 0.2358 0.2584 0.0408 0.0196 0.0236 0.0246 0.0376
Dihydrodaidzin 0.0976 0.0796 0.0732 0.0684 0.0764 0.1096 0.2364 0.1582 0.0833 0.1185 0.8105 0.6943 0.7920 0.6908 0.7035 0.7563 0.1177 0.0588 0.0675 0.0684 0.1079
Dihyroxy-1H-indole glucuronide I 0.0294 0.0335 0.0279 0.0252 0.0207 0.0562 0.0670 0.0484 0.0395 0.0386 0.2589 0.2373 0.2626 0.2455 0.2787 0.2482 0.0484 0.0168 0.0139 0.0208 0.0364
DL-Glyceraldehyde 2-Phosphate 0.0365 0.0291 0.0226 0.0187 0.0280 0.0360 0.0830 0.0645 0.0371 0.0487 0.2633 0.2689 0.3342 0.2680 0.2206 0.3216 0.0336 0.0176 0.0182 0.0230 0.0442
D-Ribose 1-diphosphate 0.1201 0.0940 0.1159 0.0871 0.1598 0.1608 0.3183 0.2077 0.1262 0.1828 0.7820 1.0223 1.5168 0.9885 0.9741 0.9641 0.1799 0.0820 0.0842 0.0956 0.1568
dTDP 0.0711 0.0594 0.0571 0.0501 0.0771 0.0767 0.1670 0.1091 0.0687 0.1083 0.5775 0.5934 0.6097 0.4899 0.5607 0.5443 0.0932 0.0445 0.0461 0.0512 0.0749
D-threonic acid 0.0699 0.0424 0.0534 0.0327 0.0569 0.0734 0.0916 0.1272 0.0528 0.0666 0.5120 0.4187 0.4926 0.4016 0.4663 0.4631 0.1077 0.0405 0.0309 0.0385 0.0599
D-Xylose-5-phosphate 0.0644 0.0568 0.0477 0.0439 0.0477 0.0798 0.1322 0.0957 0.0649 0.0868 0.5310 0.4330 0.5496 0.4678 0.4278 0.4822 0.0735 0.0365 0.0455 0.0470 0.0717
enantio-PAF C-16 0.1338 0.1237 0.1240 0.0891 0.0962 0.1532 0.2822 0.2257 0.1230 0.1766 1.0508 0.9085 1.0039 0.9308 0.9493 0.9793 0.1435 0.0716 0.0677 0.0766 0.1385
Fe-coproporphyrin III;Coproheme III 0.0786 0.0563 0.0588 0.0434 0.0553 0.0753 0.1102 0.1238 0.0743 0.0947 0.5634 0.5452 0.5891 0.5214 0.6029 0.5910 0.1048 0.0553 0.0573 0.0650 0.0804
Fe-enterobactin;Fe-enterochlin 0.0592 0.0481 0.0507 0.0423 0.0475 0.0627 0.1427 0.0983 0.0565 0.0928 0.5515 0.4356 0.5375 0.4628 0.5008 0.5443 0.0785 0.0292 0.0395 0.0448 0.0682
Fructosamine 0.0383 0.0298 0.0539 0.0427 0.0374 0.0801 0.1301 0.0891 0.0478 0.0919 0.3924 0.3551 0.4086 0.3568 0.3541 0.3864 0.0795 0.0143 0.0325 0.0291 0.0408
Galacturonic acid 0.0584 0.0843 0.0943 0.0894 0.0595 0.1896 0.1870 0.1256 0.0796 0.1020 0.6449 0.6837 0.6299 0.7053 0.6370 0.7552 0.1394 0.0505 0.0332 0.0808 0.0831
GalÃ1-4GlcNAcÃ-Sp 0.1082 0.1838 0.1018 0.1411 0.0844 0.2333 0.5575 0.3821 0.2001 0.2625 1.4345 1.2857 1.4133 1.2171 1.2283 1.2838 0.1967 0.0514 0.1570 0.1288 0.1228
gamma-Glutamyl-Se-methylselenocysteine;5-L-Glutamyl-Se-methylselenocysteine 0.2237 0.2194 0.1867 0.2049 0.1823 0.2729 0.6032 0.4464 0.2601 0.3753 1.9392 1.9609 2.2877 1.7777 1.8442 2.0832 0.2532 0.1527 0.1564 0.1606 0.2481
Gangleoidin Acetate 0.2945 0.3031 0.2417 0.2231 0.2770 0.3782 0.8688 0.4935 0.3252 0.4735 2.2823 2.6393 2.8721 2.2662 2.6777 2.9686 0.3978 0.2035 0.1949 0.2506 0.2990
Ganglioside GA2 (d18:1/12:0) 0.0325 0.0341 0.0320 0.0133 0.0223 0.0249 0.0642 0.0785 0.0240 0.0262 0.2292 0.1861 0.2239 0.1935 0.2189 0.1720 0.0310 0.0230 0.0096 0.0110 0.0178
Ganglioside GA2 (d18:1/18:0) 1.4823 1.6800 1.8204 0.9899 1.1124 1.7221 2.7558 3.0467 1.3588 1.9495 10.8694 10.0157 11.1301 10.1131 10.2213 10.6809 1.3723 0.7884 0.5091 0.6327 1.2117
Garcinia acid 0.4495 0.3741 0.4216 0.3155 0.3738 0.5050 0.9693 0.8480 0.4212 0.5549 4.3067 3.1581 3.7585 3.1373 3.9244 3.3828 0.6306 0.2596 0.3007 0.3600 0.5933
Glisoxepide 0.0062 0.0054 0.0047 0.0043 0.0057 0.0065 0.0163 0.0094 0.0049 0.0080 0.0368 0.0445 0.0465 0.0423 0.0531 0.0421 0.0082 0.0034 0.0040 0.0032 0.0070
Gln Gln His 0.1164 0.0872 0.0895 0.0636 0.0834 0.1106 0.2973 0.1839 0.0890 0.1154 0.6480 0.8536 0.7101 0.8601 0.8979 0.8234 0.1404 0.0661 0.0660 0.0625 0.1158
Gly-Ala-OH 0.0670 0.0751 0.0715 0.0629 0.0508 0.1977 0.1762 0.1153 0.0816 0.0941 0.7153 0.6195 0.7453 0.6430 0.6178 0.7146 0.1342 0.0529 0.0474 0.0704 0.0838
"Glycerol 1_2-cyclic phosphate;1_3_2-Dioxaphospholane-4-methanol" 0.0192 0.0206 0.0156 0.0133 0.0139 0.0245 0.0529 0.0385 0.0187 0.0280 0.1629 0.1597 0.2121 0.1502 0.1533 0.1573 0.0233 0.0114 0.0129 0.0141 0.0246
Gly Cys Ser 0.0182 0.0153 0.0148 0.0119 0.0160 0.0187 0.0341 0.0247 0.0178 0.0225 0.1368 0.1323 0.1303 0.1283 0.1041 0.1284 0.0258 0.0102 0.0111 0.0122 0.0216
Guanosine diphosphate 0.0438 0.0348 0.0227 0.0320 0.0400 0.0498 0.1152 0.0515 0.0395 0.0517 0.3378 0.2559 0.3751 0.2716 0.2565 0.3641 0.0480 0.0233 0.0305 0.0243 0.0509
Guanosine hexaphosphate adenosine 0.1775 0.1535 0.1369 0.1185 0.1339 0.1914 0.4131 0.2770 0.1571 0.2226 1.4909 1.2270 1.3595 1.2757 1.3108 1.3864 0.2347 0.1136 0.1077 0.1236 0.1871
Guanosine pentaphosphate adenosine 0.0330 0.0267 0.0225 0.0238 0.0242 0.0411 0.0671 0.0458 0.0279 0.0401 0.2303 0.2319 0.2667 0.1993 0.2518 0.2284 0.0382 0.0170 0.0208 0.0224 0.0343
Guanosine tetraphosphate adenosine 0.0332 0.0287 0.0277 0.0241 0.0344 0.0388 0.0765 0.0531 0.0315 0.0466 0.2652 0.2766 0.2912 0.2532 0.2661 0.2644 0.0491 0.0205 0.0249 0.0269 0.0438
Gulonic acid 0.8173 0.8725 0.8184 0.7276 0.7510 1.2586 1.6453 1.6373 1.1154 1.4084 8.6455 7.1269 8.5827 7.2931 7.3552 7.8562 2.4439 0.4879 0.5425 0.5425 0.9043
Hexacosanoyl-CoA 0.0186 0.0165 0.0138 0.0130 0.0144 0.0247 0.0520 0.0297 0.0205 0.0265 0.1398 0.1457 0.1683 0.1373 0.1428 0.1644 0.0260 0.0129 0.0115 0.0148 0.0244
Isoferulic acid 3-sulfate 0.0475 0.0363 0.0464 0.0322 0.0362 0.1016 0.1817 0.0740 0.0458 0.0598 0.4050 0.3400 0.3655 0.3328 0.3815 0.3512 0.0637 0.0332 0.0390 0.0447 0.0667
Isorhamnetin 0.1257 0.1202 0.1337 0.0916 0.1003 0.2935 0.2788 0.2054 0.1839 0.2618 1.2373 1.0932 1.2808 1.1471 1.1537 1.1869 0.1768 0.0788 0.0745 0.1026 0.1627
Isorhamnetin 3-glucuronide-7-sulfate 0.0697 0.0618 0.0440 0.0560 0.0672 0.0761 0.1386 0.1167 0.0696 0.0977 0.6185 0.5268 0.6147 0.5411 0.5389 0.5863 0.0825 0.0428 0.0566 0.0604 0.0939
Isorhamnetin 3-O-[b-D-xylopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 0.0484 0.0335 0.0319 0.0423 0.0393 0.0603 0.1025 0.0612 0.0431 0.0591 0.3790 0.3231 0.3932 0.3239 0.3255 0.3847 0.0555 0.0240 0.0414 0.0351 0.0661
Leu Cys Ser 0.0975 0.0685 0.0498 0.0829 0.0627 0.0828 0.1666 0.1118 0.1035 0.1270 0.7279 0.6539 0.7111 0.6399 0.6358 0.6735 0.1100 0.0459 0.0531 0.0957 0.1136
L-Glutamic acid 5-phosphate 0.0161 0.0144 0.0119 0.0139 0.0140 0.0228 0.0331 0.0249 0.0121 0.0221 0.1286 0.1307 0.1588 0.1269 0.1250 0.1359 0.0208 0.0082 0.0109 0.0140 0.0161
Lipomycin;alpha-Lipomycin 0.0756 0.0532 0.0570 0.0393 0.0513 0.0626 0.1019 0.1070 0.0686 0.0945 0.4808 0.4489 0.4632 0.4562 0.4951 0.4882 0.1030 0.0370 0.0352 0.0368 0.0925
LTC4 0.0572 0.0578 0.0584 0.0374 0.0551 0.0748 0.1484 0.1153 0.0455 0.0672 0.4752 0.4378 0.5161 0.4335 0.4180 0.4570 0.0865 0.0422 0.0316 0.0386 0.0497
L-threo-3-Methylmalate 0.0153 0.0121 0.0122 0.0099 0.0125 0.0153 0.0347 0.0246 0.0144 0.0189 0.1313 0.0997 0.1160 0.1181 0.1114 0.1097 0.0187 0.0097 0.0090 0.0120 0.0188
Lys Lys Ile 0.0032 0.0019 0.0026 0.0019 0.0022 0.0027 0.0135 0.0044 0.0093 0.0037 0.0285 0.0229 0.0290 0.0254 0.0273 0.0286 0.0044 0.0021 0.0030 0.0027 0.0040
LysoPA(i-19:0/0:0) 0.0046 0.0035 0.0026 0.0017 0.0022 0.0051 0.0059 0.0070 0.0033 0.0060 0.0284 0.0261 0.0239 0.0291 0.0308 0.0293 0.0055 0.0027 0.0012 0.0041 0.0052
LysoPA(i-20:0/0:0) 1.5921 1.5070 1.3262 0.8563 1.4663 1.6942 4.0270 2.6921 1.1457 1.7625 11.6837 10.4686 11.5705 10.7243 10.7403 10.9821 2.2243 0.8352 0.8019 0.9164 1.3658
LysoPC(22:1(13Z)) 0.0210 0.0298 0.0233 0.0161 0.0186 0.0257 0.0606 0.0512 0.0242 0.0240 0.1668 0.1667 0.1942 0.1615 0.1524 0.1789 0.0352 0.0140 0.0096 0.0126 0.0148
"LysoPE(0:0/24:6(6Z_9Z_12Z_15Z_18Z_21Z))" 1.0426 0.8146 0.9770 0.6247 1.0698 1.0343 1.9710 1.7448 0.8340 1.1520 7.5093 6.8651 7.6065 7.0599 6.6331 7.1672 1.3754 0.5898 0.4226 0.4812 0.9023
Lys-Trp-OH 0.1830 0.1683 0.1497 0.1109 0.1593 0.2005 0.4078 0.3160 0.1593 0.2358 1.4626 1.3678 1.5314 1.3568 1.4845 1.4699 0.2629 0.1049 0.1138 0.1291 0.2297
Malyl-CoA 0.0300 0.0291 0.0221 0.0193 0.0238 0.0344 0.0835 0.0501 0.0280 0.0378 0.2561 0.2182 0.2502 0.2321 0.2222 0.2487 0.0421 0.0187 0.0170 0.0242 0.0366
Megalomicin B 0.4486 0.5512 0.3404 0.3736 0.3477 0.9149 2.0576 0.8747 0.5011 0.7909 5.2238 4.1495 5.4050 3.8836 3.9881 4.3748 0.6364 0.3278 0.4628 0.3741 0.5414
Menazon 0.0073 0.0065 0.0056 0.0048 0.0052 0.0075 0.0144 0.0109 0.0077 0.0086 0.0605 0.0521 0.0596 0.0464 0.0463 0.0599 0.0089 0.0041 0.0052 0.0047 0.0099
"Methyl 2_3_6-tri-O-galloyl-beta-D-glucopyranoside" 0.0242 0.0217 0.0180 0.0187 0.0209 0.0243 0.0662 0.0375 0.0239 0.0335 0.1954 0.1895 0.2235 0.1878 0.2381 0.1909 0.0315 0.0159 0.0160 0.0163 0.0287
Methyl 2-(methylthio)acetate 0.0350 0.0373 0.0286 0.0261 0.0287 0.0419 0.1003 0.0593 0.0311 0.0477 0.2960 0.2752 0.3428 0.2729 0.2692 0.2849 0.0442 0.0189 0.0209 0.0291 0.0434
Methylcysteine 0.0034 0.0027 0.0023 0.0018 0.0026 0.0030 0.0059 0.0043 0.0022 0.0035 0.0220 0.0206 0.0198 0.0190 0.0196 0.0208 0.0036 0.0015 0.0016 0.0019 0.0029
Met-Trp-OH 0.0200 0.0154 0.0150 0.0131 0.0148 0.0218 0.0564 0.0308 0.0161 0.0235 0.1596 0.1387 0.1559 0.1355 0.1346 0.1493 0.0232 0.0112 0.0116 0.0115 0.0200
"MG(0:0/20:4(5Z_8Z_11Z_14Z)/0:0)" 0.0014 0.0033 0.0013 0.0010 0.0017 0.0036 0.0048 0.0049 0.0028 0.0038 0.0195 0.0214 0.0326 0.0282 0.0273 0.0111 0.0052 0.0019 0.0022 0.0022 0.0022
"MG(0:0/24:6(6Z_9Z_12Z_15Z_18Z_21Z)/0:0)" 0.8955 1.2417 1.3220 0.7035 1.1409 1.0077 2.7354 2.1781 0.8472 1.2720 9.2856 7.9857 9.2948 8.2266 8.3543 8.7099 1.6379 0.8114 0.5137 0.7406 0.8985
"MGDG(18:2(9Z_12Z)/18:2(9Z_12Z))" 0.1634 0.1058 0.1107 0.0939 0.1256 0.1224 0.2369 0.2258 0.1912 0.2606 1.1605 1.1228 1.2618 1.0910 1.1176 1.1283 0.1804 0.0576 0.1140 0.1147 0.1749
M(IP)2C(d18:0/16:0) 0.0834 0.0938 0.0685 0.0594 0.0707 0.1308 0.2281 0.1317 0.0658 0.1077 0.7605 0.5990 0.7999 0.6186 0.5548 0.6453 0.1311 0.0478 0.0292 0.0571 0.0927
N-(2^-(4-benzenesulfonamide)-ethyl) arachidonoyl amine 0.0139 0.0137 0.0090 0.0152 0.0082 0.0122 0.0377 0.0193 0.0140 0.0162 0.2356 0.2195 0.2395 0.2384 0.2363 0.2454 0.0122 0.0075 0.0092 0.0104 0.0134
N2-Succinyl-L-glutamic acid 5-semialdehyde 0.0160 0.0146 0.0137 0.0117 0.0155 0.0261 0.0389 0.0219 0.0159 0.0206 0.1228 0.1097 0.1331 0.1136 0.1288 0.1248 0.0254 0.0096 0.0094 0.0124 0.0180
"N5_N10-Methenyltetrahydrofolic acid" 0.0223 0.0196 0.0162 0.0169 0.0214 0.0224 0.0429 0.0367 0.0222 0.0291 0.1909 0.1862 0.1953 0.1721 0.1828 0.1882 0.0275 0.0136 0.0220 0.0198 0.0343
N-Acetyl-8-O-methyl-Neuraminic acid 0.0909 0.0653 0.0535 0.0443 0.0591 0.1219 0.1338 0.1518 0.0763 0.1307 0.7184 0.6229 0.6919 0.6185 0.6247 0.6419 0.1113 0.0690 0.0202 0.0599 0.0424
N-Acetylaspartylglutamylglutamate;N-Acetyl-L-aspartyl-L-glutamyl-L-glutamate;NAAG2 0.0494 0.0518 0.0300 0.0407 0.0468 0.0652 0.1188 0.0960 0.0499 0.0658 0.4580 0.3465 0.4347 0.3868 0.3532 0.4288 0.0755 0.0369 0.0454 0.0379 0.0483
N-Acetyl-D-galactosamine 1-phosphate 0.3141 0.3203 0.2630 0.2123 0.2408 0.3499 0.4198 0.4165 0.3561 0.4306 2.6516 2.3091 2.6849 2.3170 2.1697 2.5401 0.5237 0.1418 0.1207 0.2487 0.4408
"N-Acetylgalactosamine 4_6-disulfate" 0.0410 0.0437 0.0306 0.0287 0.0324 0.0507 0.1009 0.0744 0.0297 0.0549 0.3236 0.3142 0.3951 0.3071 0.3340 0.3341 0.0531 0.0201 0.0277 0.0306 0.0414
N-Arachidonoyl tyrosine 0.1257 0.1186 0.1316 0.0583 0.1058 0.0903 0.1862 0.2180 0.1511 0.1846 0.9813 0.8752 1.0552 0.8956 0.9191 0.9730 0.1980 0.0787 0.0613 0.0694 0.1550
NeuAcalpha2-3Galbeta-Cer(d18:1/18:0) 0.0108 0.0157 0.0125 0.0085 0.0137 0.0151 0.0426 0.0282 0.0112 0.0176 0.1153 0.0997 0.1053 0.1068 0.0989 0.1218 0.0184 0.0087 0.0077 0.0099 0.0134
NeuAcalpha2-3Galbeta-Cer(d18:1/24:1(15Z)) 0.0363 0.0328 0.0264 0.0228 0.0261 0.0361 0.0812 0.0511 0.0314 0.0443 0.2428 0.2311 0.2653 0.2506 0.2414 0.2489 0.0428 0.0213 0.0218 0.0208 0.0368
Neuromedin B 0.0185 0.0157 0.0122 0.0117 0.0130 0.0165 0.0375 0.0260 0.0160 0.0260 0.1433 0.1431 0.1424 0.1294 0.1181 0.1268 0.0220 0.0103 0.0088 0.0130 0.0212
Neuromedin B (4-10) 0.0237 0.0177 0.0159 0.0128 0.0185 0.0252 0.0514 0.0398 0.0153 0.0279 0.1429 0.1405 0.1629 0.1378 0.1748 0.1494 0.0288 0.0106 0.0111 0.0125 0.0249
Neuromedin N (1-4) 0.1104 0.1126 0.1283 0.0729 0.1388 0.1249 0.2466 0.2389 0.0922 0.1334 0.9918 0.8477 0.9424 0.8654 0.9015 0.9379 0.2360 0.0796 0.0553 0.0755 0.1002
N-palmitoyl tyrosine 0.1741 0.1761 0.1841 0.1053 0.1757 0.1892 0.3789 0.2942 0.1712 0.2206 1.5156 1.3402 1.5470 1.3848 1.4253 1.4716 0.2732 0.1393 0.1075 0.1327 0.1946
omega-COOH-tetranor-LTE3 0.0157 0.0143 0.0136 0.0111 0.0151 0.0235 0.0347 0.0228 0.0142 0.0253 0.1438 0.1282 0.1280 0.0889 0.1258 0.1258 0.0214 0.0072 0.0105 0.0144 0.0182
Oxalosuccinic acid 0.0861 0.0768 0.0568 0.0580 0.0734 0.0975 0.1998 0.1214 0.0865 0.1080 0.5766 0.6014 0.7170 0.5834 0.5781 0.6551 0.1080 0.0517 0.0541 0.0581 0.0873
PA(15:1(9Z)/0:0) 0.0077 0.0077 0.0085 0.0062 0.0091 0.0157 0.0467 0.0206 0.0075 0.0177 0.1028 0.0993 0.0991 0.0890 0.0868 0.0958 0.0167 0.0041 0.0030 0.0050 0.0143
"PA(18:3(6Z_9Z_12Z)/15:0)" 0.1376 0.1333 0.1162 0.0711 0.1207 0.1384 0.2485 0.2473 0.1083 0.1723 0.9903 0.9776 1.0634 0.9731 1.0483 1.0244 0.2069 0.0789 0.0682 0.0821 0.1734
PA(20:0/a-17:0) 0.0204 0.0156 0.0120 0.0130 0.0153 0.0200 0.0427 0.0289 0.0276 0.0338 0.1563 0.1194 0.1201 0.1229 0.0952 0.1108 0.0229 0.0071 0.0136 0.0121 0.0223
"PA(20:3(5Z_8Z_11Z)/14:0)" 0.0112 0.0094 0.0083 0.0079 0.0087 0.0150 0.0271 0.0170 0.0097 0.0152 0.0982 0.0837 0.0959 0.0864 0.0880 0.0967 0.0154 0.0061 0.0074 0.0088 0.0126
"PA(22:1(13Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.0949 0.0626 0.0710 0.0568 0.0860 0.1035 0.1434 0.1608 0.1275 0.1624 0.7310 0.7173 0.8000 0.6551 0.6824 0.7494 0.1492 0.0419 0.0468 0.0577 0.1551
"PA(22:2(13Z_16Z)/16:1(9Z))" 0.6389 0.5180 0.7700 0.5938 0.8057 0.6110 1.1899 1.0152 0.9115 1.1959 6.8173 6.6575 7.4286 6.5410 6.4786 6.8724 1.2303 0.4917 0.9824 1.0385 1.1111
"PA(22:2(13Z_16Z)/18:0)" 2.3094 1.9793 3.0055 2.5019 3.1153 2.3926 4.6721 3.5215 4.0255 5.0001 27.0889 25.9996 29.1035 25.7541 25.9837 27.1988 2.7736 1.2530 1.2471 1.5641 2.5919
"PA(22:2(13Z_16Z)/22:4(7Z_10Z_13Z_16Z))" 3.1410 2.8444 2.1464 2.0017 2.2652 3.9863 7.3188 5.1677 3.3831 3.9064 25.3273 24.0015 26.8907 23.6820 23.8751 24.7176 4.0363 2.1278 1.8578 2.2068 3.6175
"PA(22:4(7Z_10Z_13Z_16Z)/16:0)" 0.0191 0.0142 0.0222 0.0174 0.0226 0.0177 0.0325 0.0303 0.0237 0.0339 0.1784 0.1861 0.2057 0.1909 0.1842 0.1790 0.0415 0.0115 0.0264 0.0399 0.0333
"PA(22:5(4Z_7Z_10Z_13Z_16Z)/22:0)" 1.5696 1.5685 1.1036 0.8347 1.2619 1.7792 3.8434 2.9527 1.2909 2.0954 12.2494 11.7049 13.4155 11.3083 11.2824 12.1409 1.8511 1.2840 0.8212 1.2244 1.1763
"PA(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/24:1(15Z))" 2.7108 2.9023 2.2501 2.1575 2.0460 3.4053 7.2461 5.1084 2.4899 4.0288 22.7911 21.3017 24.3382 21.1958 21.2958 22.5341 3.4069 1.9705 1.3637 2.1707 2.7837
"PA(24:1(15Z)/22:5(4Z_7Z_10Z_13Z_16Z))" 2.2403 2.0580 1.9132 1.7110 1.7835 2.4326 4.9743 3.5463 2.1589 2.6598 18.1203 17.1810 19.6454 16.8439 17.0535 17.8226 2.8555 1.6233 1.2710 1.7602 2.8246
PA(a-25:0/i-24:0) 0.0466 0.0396 0.0341 0.0285 0.0335 0.0535 0.0969 0.0677 0.0394 0.0584 0.3508 0.2949 0.3474 0.2836 0.3173 0.3414 0.0551 0.0268 0.0282 0.0319 0.0518
Pantetheine 4^-phosphate 0.6499 0.4691 0.4045 0.3370 0.4585 0.8716 0.9451 1.1583 0.5608 0.9926 5.1626 4.4532 5.0896 4.4730 4.6130 4.7476 0.8326 0.5057 0.1530 0.4459 0.2964
Parapyruvate;4-Hydroxy-4-methyl-2-oxoglutarate 0.0370 0.0411 0.0496 0.0451 0.0315 0.0905 0.1189 0.0595 0.0453 0.0538 0.3818 0.3675 0.4020 0.4030 0.3361 0.3892 0.0611 0.0271 0.0272 0.0531 0.0507
PC(13:0/0:0)[U] 3.3819 3.7872 3.9231 2.1751 3.6272 3.6402 7.5741 6.7289 3.6274 4.8274 31.4878 27.4483 31.4332 28.1661 28.1486 29.1678 5.3815 2.8705 2.3078 2.7631 3.5906
PC(15:0/0:0)[S] 4.1910 4.1996 3.6153 2.4705 3.2917 4.9513 9.8863 7.1724 4.2167 5.7425 33.4443 30.1887 33.8386 31.0700 28.4036 32.0615 5.0034 2.4726 2.5604 2.7392 3.8345
PC(16:0/3:1(2E)) 0.1016 0.0954 0.0813 0.0588 0.0669 0.1059 0.4218 0.1800 0.0955 0.1273 0.7379 0.6660 0.7693 0.6889 0.6790 0.7472 0.1247 0.0555 0.0629 0.0538 0.0831
PC(16:0/8:1(COOH-OH))1-palmitoyl-2-(5-hydroxy-8-oxo-oct-6-ene-dioyl)-sn-glycero-3-phosphocholineHOdiA-PC 0.0491 0.0405 0.0339 0.0335 0.0457 0.0562 0.1056 0.0970 0.0547 0.0556 0.3970 0.3910 0.3682 0.4064 0.4001 0.4271 0.0639 0.0357 0.0373 0.0310 0.0606
PC(16:1(9Z)/0:0)[U] 0.0399 0.0688 0.0589 0.0272 0.0547 0.0556 0.1217 0.0967 0.0414 0.0740 0.4545 0.3877 0.4484 0.3948 0.3969 0.4267 0.0778 0.0325 0.0218 0.0377 0.0538
"PC(18:2(9Z_12Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.1081 0.0732 0.0980 0.0838 0.0915 0.1016 0.1655 0.1828 0.1057 0.1280 0.8417 0.8056 0.8911 0.7197 0.7604 0.7999 0.1433 0.0639 0.0553 0.0560 0.1464
"PC(18:3(9Z_12Z_15Z)/16:1(9Z))" 0.0409 0.0367 0.0259 0.0261 0.0318 0.0323 0.0717 0.0510 0.0610 0.0927 0.3371 0.2704 0.2477 0.2750 0.3275 0.3377 0.0388 0.0177 0.0295 0.0349 0.0546
"PC(20:4(5Z_8Z_11Z_14Z)/0:0)" 0.1493 0.1343 0.1032 0.0881 0.1032 0.1716 0.3426 0.2109 0.1108 0.1758 1.0179 0.9131 1.0031 0.9292 0.8959 1.0228 0.1602 0.0640 0.0694 0.0977 0.1525
"PC(22:5(4Z_7Z_10Z_13Z_16Z)/P-18:1(11Z))" 5.7572 5.6930 4.7438 4.5460 4.3311 6.3105 13.8518 9.6612 5.2597 7.6577 45.2503 44.1806 49.5753 43.5638 43.4532 46.0163 7.2920 3.6098 2.9517 4.4068 6.9698
"PC(22:5(7Z_10Z_13Z_16Z_19Z)/22:5(4Z_7Z_10Z_13Z_16Z))" 0.7608 0.7003 0.6934 0.6978 0.6813 0.9203 2.0399 1.4676 0.7525 1.1447 6.3583 5.9882 7.0056 5.8471 5.8659 6.4260 1.0772 0.4991 0.3217 0.5700 0.9710
PC(26:0/26:0)[U] 0.0340 0.0301 0.0279 0.0228 0.0286 0.0380 0.0869 0.0563 0.0269 0.0379 0.2447 0.2473 0.2679 0.2736 0.3040 0.2551 0.0438 0.0202 0.0203 0.0222 0.0354
"PC(8:2(2E_4E)/8:2(2E_4E))" 0.0341 0.0334 0.0341 0.0217 0.0318 0.0318 0.0678 0.0603 0.0359 0.0509 0.2927 0.2681 0.2683 0.2504 0.2756 0.3065 0.0426 0.0228 0.0269 0.0257 0.0370
"PC(MonoMe(9_5)/DiMe(11_5))" 0.0590 0.0474 0.0507 0.0412 0.0471 0.0554 0.1684 0.1030 0.0706 0.1065 0.5611 0.5629 0.6323 0.5071 0.5343 0.5745 0.0620 0.0413 0.1211 0.0407 0.0531
PC(O-14:0/2:0)[U] 0.1143 0.1183 0.1318 0.0712 0.0907 0.1121 0.2361 0.2114 0.1350 0.1442 0.9069 0.8050 0.9735 0.8193 0.7980 0.8634 0.1560 0.0700 0.0454 0.0418 0.1467
PC(O-14:1(1E)/0:0) 0.0047 0.0054 0.0031 0.0050 0.0033 0.0051 0.0138 0.0076 0.0050 0.0057 0.0694 0.0691 0.0774 0.0712 0.0786 0.0769 0.0049 0.0026 0.0033 0.0036 0.0046
PC(O-15:0/2:0)[U] 3.4834 3.4730 3.6326 2.3780 2.6436 3.9017 7.0968 6.4629 3.2955 4.5329 27.3166 23.8899 27.2859 24.2206 24.6739 25.8971 3.7435 1.9849 1.6611 1.9035 3.3769
PC(O-18:0/O-2:1(1E)) 0.6991 0.6942 0.7047 0.4790 0.5338 0.7666 1.4618 1.2450 0.6592 0.9045 5.3948 4.8519 5.4817 4.9116 4.8829 5.2316 0.7588 0.4008 0.3425 0.3928 0.6922
PC(O-18:1(9E)/0:0)[S] 0.6362 0.6116 0.5377 0.3824 0.4901 0.7416 1.4599 1.0213 0.6475 0.8868 5.0633 4.5763 5.0467 4.6807 4.2387 4.9419 0.7583 0.3650 0.4045 0.4317 0.6138
"PE(15:0/18:4(6Z_9Z_12Z_15Z))" 0.0061 0.0048 0.0036 0.0046 0.0048 0.0054 0.0103 0.0067 0.0063 0.0107 0.0525 0.0376 0.0582 0.0412 0.0384 0.0498 0.0065 0.0032 0.0093 0.0054 0.0084
PE(16:0/18:1(9Z))-15-isoLG pyrrole 0.0863 0.0881 0.0916 0.0499 0.0795 0.1225 0.2146 0.2401 0.0626 0.1127 0.7264 0.6414 0.7423 0.6117 0.6947 0.7317 0.1277 0.0562 0.0329 0.0533 0.0637
PE(16:1(9Z)/22:1(13Z)) 0.8864 0.7596 0.5749 0.4698 0.6225 0.8745 1.8848 1.3834 0.8498 1.1703 6.5180 6.3622 7.1651 6.4418 6.5895 6.9317 0.9765 0.6194 0.6652 0.6788 0.8011
PE(18:1(11Z)/18:1(9Z)) 1.5172 1.3427 1.5279 1.0312 1.6510 1.8307 3.4633 2.3983 2.3391 1.8490 16.3437 15.4598 17.4182 15.0642 15.3515 15.8006 2.5465 1.0380 1.8202 1.1187 2.5280
PE(18:1(9Z)/0:0) 3.3941 4.8578 5.2202 2.6970 4.4367 3.8484 10.5138 8.4621 3.2109 4.7886 35.7829 31.0146 35.7107 31.7319 32.1899 33.1973 6.3252 3.1706 1.9317 2.8209 3.4074
"PE(18:4(6Z_9Z_12Z_15Z)/20:4(8Z_11Z_14Z_17Z))" 0.0312 0.0270 0.0457 0.0350 0.0439 0.0342 0.0550 0.0536 0.0474 0.0617 0.3849 0.3664 0.4027 0.3558 0.3626 0.4053 0.0882 0.0215 0.0528 0.0905 0.0682
"PE(20:4(5Z_8Z_11Z_14Z)/0:0)" 5.7710 5.5171 4.9110 3.1028 5.4405 6.1654 15.7205 9.8994 4.0589 6.2809 42.8191 38.1341 42.5851 39.0285 39.2433 40.3690 8.0815 3.0241 2.8642 3.3156 4.9555
"PE(20:4(8Z_11Z_14Z_17Z)/18:3(6Z_9Z_12Z))" 1.3452 1.0886 1.6068 1.2544 1.6782 1.2958 2.4990 2.1324 1.9227 2.4994 14.3254 13.8725 15.4984 13.6964 13.7606 14.4661 2.5821 1.0347 2.0284 2.1463 2.3151
PE(22:1(13Z)/14:0) 0.8550 0.8326 0.6113 0.4722 0.7001 0.9498 2.0112 1.5173 0.7446 1.1280 6.9697 6.4783 7.3976 6.3036 6.4025 6.8440 1.0504 0.6742 0.6510 0.6979 0.7574
"PE(22:1(13Z)/18:3(9Z_12Z_15Z))" 1.2021 1.1786 0.9624 0.9721 0.9898 1.2795 2.9936 1.9303 1.1793 1.7311 9.7310 9.1167 10.3582 9.0324 9.0714 9.5916 1.4650 0.6216 0.6878 0.8819 1.5591
"PE(22:2(13Z_16Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.0965 0.0828 0.0795 0.0833 0.0703 0.0851 0.1764 0.1636 0.1077 0.1119 0.7078 0.6775 0.8997 0.4128 0.7502 0.6130 0.1811 0.0502 0.0298 0.0500 0.1449
"PE(22:4(7Z_10Z_13Z_16Z)/0:0)" 1.2641 1.1990 0.9673 0.7519 1.0651 1.3952 2.7717 1.8360 0.8986 1.3557 8.9208 8.1436 9.1214 8.2041 7.5569 8.7909 1.6051 0.6246 0.5452 0.7526 1.1583
"PE(22:5(4Z_7Z_10Z_13Z_16Z)/20:1(11Z))" 0.5114 0.4061 0.4740 0.4764 0.3869 0.5846 1.1805 1.0021 0.6465 0.8371 4.4363 4.1703 4.7308 4.0051 3.9955 4.4068 0.5385 0.2950 0.2503 0.3189 0.6339
"PE(22:5(7Z_10Z_13Z_16Z_19Z)/20:4(5Z_8Z_11Z_14Z))" 0.2995 0.1925 0.2062 0.1861 0.2543 0.2216 0.4256 0.3990 0.3985 0.4748 2.1616 2.0355 2.3537 2.0082 2.0687 2.0943 0.3746 0.1132 0.2257 0.1984 0.3642
"PE(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/0:0)" 4.3818 4.1897 5.8529 3.0802 6.0559 4.9078 9.2980 9.9292 4.6918 6.5801 40.2080 36.3365 40.0385 36.7467 37.7170 38.7186 8.0437 3.4792 2.3614 2.8410 5.2505
"PE(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/24:1(15Z))" 0.0919 0.0890 0.0701 0.0925 0.0964 0.1049 0.2719 0.1689 0.1134 0.1714 0.8574 0.8395 0.9473 0.7729 0.8131 0.9024 0.1294 0.0667 0.0753 0.0756 0.1325
"PE(DiMe(13_5)/DiMe(9_5))" 2.3103 2.2191 2.3605 2.2492 1.9468 2.7130 5.8323 4.3232 2.7035 3.4107 19.9407 19.0176 21.3741 18.3297 18.4014 19.6426 3.3555 1.5070 1.0299 1.6715 3.2868
"PE(DiMe(9_5)/DiMe(9_5))" 0.4100 0.2631 0.2308 0.1376 0.3475 0.2481 0.5980 0.5349 0.3250 0.4674 2.4533 2.0881 2.3754 2.2252 2.2605 2.3018 0.3890 0.1912 0.1444 0.2289 0.3594
"PE(DiMe(9_5)/MonoMe(11_5))" 0.1722 0.1099 0.1304 0.1129 0.1367 0.1516 0.2428 0.2498 0.2482 0.2820 1.2519 1.2246 1.3905 1.1849 1.1702 1.2311 0.2434 0.0833 0.0763 0.1131 0.2403
"PE(MonoMe(11_5)/MonoMe(11_5))" 20.7083 18.2864 16.0889 15.3162 15.4270 22.1152 45.0353 33.0216 22.1164 28.8888 160.2361 154.4734 173.1581 152.2441 153.9555 160.7963 23.7591 11.4976 12.1961 13.4751 24.7513
"PE(MonoMe(13_5)/DiMe(11_3))" 0.8742 0.5994 0.7417 0.7747 0.7925 0.8113 1.3262 1.3848 0.7241 0.9682 6.2079 6.0682 6.7216 5.9547 5.8996 6.2565 1.1250 0.5233 0.4680 0.5198 0.9735
"PE(MonoMe(9_5)/DiMe(9_5))" 0.2250 0.1862 0.1567 0.1413 0.1769 0.2174 0.4457 0.2972 0.2136 0.2729 1.5781 1.7542 1.7411 1.8529 1.8237 1.9036 0.4066 0.1809 0.1404 0.2436 0.3833
"PE-NMe2(22:2(13Z_16Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.1359 0.1464 0.0865 0.1299 0.1242 0.2029 0.4447 0.2436 0.1984 0.2151 1.3319 1.1196 1.4525 1.0458 1.1188 1.2453 0.2301 0.0858 0.1010 0.1180 0.2050
"PE-NMe2(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/22:5(7Z_10Z_13Z_16Z_19Z))" 0.1344 0.1026 0.1022 0.0918 0.0992 0.1257 0.2528 0.2202 0.1645 0.2022 1.2701 1.0783 1.2196 1.1036 1.0590 1.1038 0.1873 0.0750 0.1126 0.0683 0.1831
Pentagastrin 0.0669 0.0613 0.0560 0.0431 0.0553 0.0725 0.1235 0.1049 0.0721 0.0919 0.4954 0.4594 0.5073 0.5042 0.5252 0.4997 0.0828 0.0376 0.0485 0.0483 0.0769
Pentasine 0.1811 0.1663 0.1416 0.1368 0.1409 0.2305 0.3758 0.2766 0.1652 0.2432 1.6420 1.3170 1.6702 1.2524 1.3185 1.4424 0.2360 0.1099 0.0945 0.1274 0.2125
PE(P-16:0/16:0) 0.0128 0.0096 0.0118 0.0075 0.0117 0.0108 0.0306 0.0224 0.0149 0.0156 0.1124 0.0961 0.1262 0.0862 0.1133 0.1069 0.0160 0.0073 0.0136 0.0116 0.0126
PG(14:0/0:0)[U] 0.0294 0.0217 0.0253 0.0145 0.0267 0.0335 0.0738 0.0488 0.0277 0.0357 0.2433 0.2246 0.2508 0.2113 0.2245 0.2164 0.0469 0.0214 0.0155 0.0198 0.0381
PG(16:0/0:0)[U] 0.0222 0.0118 0.0109 0.0075 0.0123 0.0172 0.0304 0.0285 0.0117 0.0194 0.1130 0.1120 0.1196 0.1093 0.1269 0.1098 0.0188 0.0107 0.0086 0.0111 0.0170
"PG(17:0/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.3042 0.2256 0.1674 0.1498 0.1814 0.2835 0.6206 0.4192 0.3028 0.3954 1.9996 2.1906 2.3058 2.1999 2.2129 2.2838 0.3545 0.2262 0.3348 0.2415 0.3290
PG(18:0/16:1(9Z)) 0.0991 0.0730 0.0522 0.0570 0.0535 0.0893 0.1684 0.1087 0.1046 0.1423 0.6729 0.7859 0.7111 0.7788 0.7804 0.7679 0.1330 0.0618 0.0943 0.0981 0.1678
"PG(18:3(6Z_9Z_12Z)/22:0)" 0.0532 0.0532 0.0502 0.0455 0.0505 0.0564 0.1027 0.1232 0.0766 0.0918 0.4341 0.4231 0.3812 0.4325 0.3116 0.4722 0.0781 0.0307 0.0296 0.0300 0.0748
"PG(18:3(6Z_9Z_12Z)/22:4(7Z_10Z_13Z_16Z))" 2.8228 2.3332 1.9646 1.1741 2.3487 2.1474 3.7751 3.6727 1.6436 3.0850 15.8256 15.1362 16.7276 15.0638 15.2959 16.0626 3.0428 1.0814 1.0247 1.4791 2.5232
"PG(20:4(5Z_8Z_11Z_14Z)/22:1(11Z))" 4.7931 3.7897 4.0404 3.4525 3.6648 3.7698 11.1789 7.5929 6.4203 9.1553 41.0967 39.3677 43.8430 39.9476 39.9824 41.3492 4.1641 2.6183 9.6323 2.9068 4.1336
PG(21:0/0:0) 1.5241 1.4435 1.1578 0.9314 1.2443 1.7130 3.3864 2.1614 1.1267 1.6676 10.7936 9.9915 11.2040 10.0749 9.0666 10.9119 1.8840 0.7298 0.6814 0.9006 1.4333
PG(22:0/17:0) 2.6903 2.8559 2.2371 2.3351 2.0320 3.0812 7.2016 4.4254 2.6962 3.9537 22.1678 20.9342 24.0316 20.5623 20.8384 22.0780 3.2873 1.4321 1.3110 2.0271 3.6978
PG(22:1(11Z)/0:0) 1.2699 1.1958 1.0110 0.8706 0.9978 1.4394 1.5695 2.0718 1.1197 1.7906 9.1760 8.2983 9.5391 8.3571 8.7655 8.9034 1.3773 0.7114 0.7771 0.7330 1.2839
"PG(22:5(7Z_10Z_13Z_16Z_19Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 1.9100 1.6880 0.8335 0.6691 1.0644 1.2664 2.3193 1.4834 1.1701 1.9624 9.0488 8.9026 9.7999 8.6091 8.5430 9.2415 1.9337 0.3294 0.4643 0.6967 1.7665
PG(a-13:0/i-24:0) 6.7791 6.7313 5.4703 4.9646 5.2460 7.7593 16.2416 10.7050 6.8551 8.7871 55.6769 53.5562 59.7383 52.6232 52.7768 55.3402 8.9505 4.2344 4.0403 5.0892 9.2125
PG(O-16:0/0:0) 0.0102 0.0067 0.0055 0.0051 0.0060 0.0071 0.0144 0.0129 0.0084 0.0102 0.0567 0.0981 0.0616 0.0546 0.0576 0.0553 0.0090 0.0064 0.0057 0.0045 0.0088
PG(O-18:0/21:0) 0.2247 0.2034 0.1708 0.1455 0.1369 0.2910 0.5387 0.3574 0.1905 0.2494 1.9859 1.6360 1.5318 1.5075 1.5800 1.6680 0.3014 0.1215 0.1485 0.1557 0.2286
"PGP(18:0/22:5(7Z_10Z_13Z_16Z_19Z))" 0.0923 0.0733 0.0534 0.0366 0.0635 0.0988 0.2488 0.1260 0.1074 0.1027 0.6520 0.7263 0.7720 0.6538 0.6292 0.7311 0.1192 0.0443 0.0472 0.0847 0.1006
PG(P-20:0/13:0) 0.0227 0.0214 0.0173 0.0174 0.0184 0.0301 0.0550 0.0409 0.0243 0.0286 0.1985 0.1692 0.1985 0.1645 0.1752 0.1741 0.0312 0.0135 0.0158 0.0142 0.0264
PG(P-20:0/16:0) 0.6212 0.4384 0.4182 0.3484 0.5314 0.4343 1.0650 0.9543 0.5914 0.9765 4.0719 3.9326 4.4516 3.7781 3.9132 4.0485 0.6074 0.3144 0.3268 0.3811 0.6133
"PGP(22:5(4Z_7Z_10Z_13Z_16Z)/22:5(7Z_10Z_13Z_16Z_19Z))" 0.0332 0.0290 0.0235 0.0237 0.0218 0.0338 0.0675 0.0492 0.0307 0.0439 0.2572 0.2601 0.2775 0.2456 0.2576 0.2611 0.0481 0.0221 0.0239 0.0348 0.0390
"PGP(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.0067 0.0128 0.0141 0.0039 0.0065 0.0062 0.0149 0.0171 0.0071 0.0082 0.0299 0.0687 0.0480 0.0580 0.0607 0.0572 0.0094 0.0061 0.0035 0.0039 0.0060
PGP(i-13:0/i-22:0) 0.6727 0.5232 0.3809 0.2701 0.5359 0.5559 1.1168 0.8385 0.5286 0.8653 3.9943 3.8765 4.2078 3.8084 3.8502 3.9834 0.7675 0.2572 0.3283 0.3897 0.7363
Phenylephrine 3-O-sulfate 0.0392 0.0323 0.0326 0.0271 0.0244 0.0703 0.0807 0.0861 0.0276 0.0363 0.2865 0.2845 0.2929 0.2923 0.2781 0.2861 0.0387 0.0184 0.0184 0.0247 0.0292
Phenylglyoxylic acid 0.0269 0.0298 0.0240 0.0215 0.0300 0.0353 0.0870 0.0504 0.0344 0.0558 0.2334 0.2101 0.2641 0.2413 0.2456 0.2496 0.0351 0.0165 0.0224 0.0235 0.0334
Phe Trp Ala 0.2551 0.1951 0.1936 0.1566 0.2203 0.2756 0.5859 0.4117 0.2023 0.3128 1.8886 1.7867 2.0801 1.8095 1.9442 1.9046 0.3543 0.1268 0.1404 0.1505 0.3167
Phosphoribosyl-ATP 0.2450 0.2292 0.2051 0.1881 0.2206 0.3061 0.6356 0.4015 0.2433 0.3921 2.1375 1.7375 2.4565 1.7858 1.9556 2.0683 0.2761 0.1634 0.1945 0.1559 0.3176
"PI(15:1(9Z)/22:2(13Z_16Z))" 0.2018 0.1714 0.1190 0.1092 0.1445 0.2344 0.4865 0.3257 0.1869 0.2704 1.4792 1.3740 1.5574 1.3596 1.4168 1.4446 0.2583 0.1399 0.1232 0.1338 0.2254
"PI(15:1(9Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.0372 0.0308 0.0295 0.0232 0.0304 0.0362 0.0634 0.0588 0.0284 0.0381 0.2658 0.2480 0.3058 0.2707 0.2723 0.2838 0.0489 0.0206 0.0204 0.0220 0.0390
PI(16:0/0:0) 3.6160 2.6849 2.3912 1.7860 2.4067 3.5786 6.2914 5.5601 2.8637 4.2452 26.6079 23.6121 26.6206 24.0706 25.8429 25.1170 5.0706 2.8812 1.8453 2.7023 3.0989
PI(16:0/20:0) 0.3690 0.2926 0.3423 0.3450 0.3681 0.3671 0.6248 0.6575 0.3170 0.4636 2.7802 2.8207 3.1279 2.7229 2.6681 2.9655 0.4683 0.2401 0.2436 0.2340 0.3825
"PI(16:0/22:4(7Z_10Z_13Z_16Z))" 22.0137 17.6953 18.1951 16.1402 17.0234 16.5208 48.8579 31.4981 32.4113 41.7335 184.1830 181.1137 197.9484 183.3222 183.6341 189.9556 18.9064 10.1674 43.9517 13.8440 22.7828
PI(18:0/0:0) 19.5194 18.0446 15.5997 13.0223 14.8163 21.6730 22.8673 31.3185 16.8803 26.8293 139.8455 125.4366 140.8517 126.9380 131.4005 133.7506 20.5558 10.8640 11.5454 10.9292 19.2386
PI(18:1(9Z)/16:0) 0.7707 0.4203 0.3969 0.3866 0.4777 0.5231 1.3922 0.9212 0.9032 1.0681 4.6863 5.7094 5.5862 5.7433 5.8419 5.7126 0.8466 0.3986 0.9226 0.5099 0.7979
"PI(18:2(9Z_12Z)/18:2(9Z_12Z))" 3.7535 2.6380 2.3793 2.2166 2.5450 2.7820 7.4677 4.8512 4.0164 5.6820 29.3948 27.8384 31.0122 27.4649 27.4623 29.2903 4.2444 2.5425 5.7016 3.4262 3.7360
"PI(18:3(9Z_12Z_15Z)/22:3(10Z_13Z_16Z))" 0.6250 0.4547 0.4483 0.3990 0.4160 0.4883 0.9243 0.7892 0.6629 1.0028 4.6861 4.5302 5.0578 4.5880 4.6458 4.7786 0.5525 0.2873 1.0581 0.4394 0.6368
"PI(18:4(6Z_9Z_12Z_15Z)/19:0)" 0.4426 0.3123 0.2532 0.2357 0.2985 0.3983 0.8101 0.5464 0.4864 0.5776 3.0223 2.9410 3.1615 3.0008 2.9721 3.0440 0.4724 0.2062 0.3484 0.2425 0.5415
"PI(18:4(6Z_9Z_12Z_15Z)/21:0)" 0.2463 0.2343 0.1725 0.1647 0.1745 0.3387 0.6484 0.3768 0.2878 0.3031 2.1883 1.9901 2.3067 1.8406 1.9805 2.0893 0.3649 0.1920 0.2097 0.1806 0.3447
"PI(18:4(6Z_9Z_12Z_15Z)/22:4(7Z_10Z_13Z_16Z))" 0.1451 0.1411 0.1092 0.0637 0.1111 0.1443 0.2385 0.2540 0.1241 0.2475 0.9995 1.0720 1.1320 1.0165 0.9798 0.9877 0.1590 0.0732 0.0888 0.0688 0.1412
PI(19:0/16:0) 10.4118 9.1879 8.0619 7.6872 7.7472 11.1097 22.5647 16.5722 11.0680 14.4568 80.2027 77.5527 86.8066 76.2790 77.0730 80.6608 11.9498 5.7838 6.1273 6.7874 12.4102
"PI(19:0/20:5(5Z_8Z_11Z_14Z_17Z))" 0.1701 0.1972 0.1222 0.1228 0.1099 0.3335 0.6305 0.3397 0.1577 0.2525 1.4493 1.3940 1.5600 1.3512 1.3387 1.4341 0.2429 0.1398 0.0979 0.1244 0.1830
PI(19:1(9Z)/0:0) 0.1742 0.2324 0.2047 0.1092 0.1758 0.3012 0.5533 0.4649 0.0714 0.2213 1.4998 1.2973 1.5418 1.3691 1.4767 1.4531 0.1960 0.1276 0.0540 0.0734 0.0845
"PI(19:1(9Z)/20:5(5Z_8Z_11Z_14Z_17Z))" 0.0203 0.0177 0.0176 0.0136 0.0164 0.0221 0.0398 0.0352 0.0210 0.0319 0.1409 0.1671 0.1793 0.1598 0.1585 0.1451 0.0291 0.0103 0.0140 0.0176 0.0187
"PI(19:1(9Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.0850 0.1012 0.0625 0.0607 0.0541 0.1338 0.2827 0.1593 0.0733 0.1092 0.6834 0.7183 0.7651 0.5979 0.6703 0.6829 0.1237 0.0638 0.0412 0.0634 0.1005
"PI(20:0/20:3(8Z_11Z_14Z))" 0.2730 0.2088 0.2249 0.1951 0.2070 0.2132 0.7233 0.4530 0.3075 0.5056 2.4897 2.3416 2.6766 2.3458 2.4084 2.4772 0.2364 0.1755 0.5941 0.1608 0.1955
"PI(20:3(8Z_11Z_14Z)/0:0)" 2.8425 3.1985 2.7512 1.7549 2.8341 4.8313 8.2597 7.1254 1.6779 3.3226 23.2726 20.7349 23.5299 21.1383 22.2249 22.1721 3.7100 2.0029 0.9889 1.2978 1.8334
"PI(20:4(5Z_8Z_11Z_14Z)/0:0)" 13.3294 15.9651 12.9475 8.5336 14.0243 22.8172 40.6851 29.3356 9.5865 15.3308 111.5164 99.4634 112.2637 100.8406 106.5992 105.8867 19.3879 7.5848 4.9475 6.7012 12.6494
PI(22:0/15:0) 1.2231 0.9759 1.1040 1.1964 0.9218 1.4196 2.8453 2.1767 1.4419 1.8487 10.0315 9.2297 10.6431 9.2568 9.2744 9.9814 1.4868 0.6528 0.4920 0.7199 1.7018
"PI(22:4(7Z_10Z_13Z_16Z)/14:1(9Z))" 0.2912 0.1721 0.1983 0.2085 0.2259 0.2318 0.4660 0.3729 0.3374 0.4425 2.3181 2.4273 2.5797 2.3593 2.2661 2.3177 0.5116 0.2278 0.3343 0.3712 0.3639
"PI(22:4(7Z_10Z_13Z_16Z)/20:5(5Z_8Z_11Z_14Z_17Z))" 0.0355 0.0330 0.0297 0.0297 0.0420 0.0503 0.1045 0.0550 0.0416 0.0561 0.4608 0.4361 0.4124 0.3032 0.4331 0.4465 0.0609 0.0227 0.0246 0.0279 0.0532
"PI(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/20:4(5Z_8Z_11Z_14Z))" 0.0362 0.0355 0.0342 0.0277 0.0299 0.0844 0.0981 0.0653 0.0322 0.0562 0.2900 0.2912 0.3336 0.2645 0.2586 0.3201 0.0596 0.0289 0.0205 0.0253 0.0433
PIM1(16:0/14:0) 0.3066 0.2313 0.2511 0.2464 0.2341 0.3000 0.5973 0.4696 0.2970 0.3449 2.2685 2.2068 2.4538 2.1725 2.1323 2.2611 0.3860 0.1963 0.1699 0.1608 0.4195
PIM1(17:0/16:0) 0.0536 0.0483 0.0570 0.0236 0.0435 0.0316 0.0486 0.1045 0.0443 0.0807 0.3125 0.2762 0.3141 0.3082 0.3361 0.3145 0.0336 0.0196 0.0375 0.0197 0.0263
"PIM1(17:0/16:2(9Z_12Z))" 0.0298 0.0213 0.0243 0.0188 0.0221 0.0301 0.0873 0.0471 0.0287 0.0444 0.2767 0.2412 0.2692 0.2512 0.2387 0.2607 0.0380 0.0190 0.0278 0.0219 0.0320
"PIM1(19:2(9Z_12Z)/18:1(9Z))" 0.0665 0.0896 0.1200 0.0573 0.1256 0.0935 0.1682 0.2061 0.0941 0.1577 0.8513 0.6660 0.8236 0.6982 0.7395 0.7753 0.1788 0.0804 0.0532 0.0656 0.1004
PIM2(16:0/16:0) 0.0227 0.0206 0.0177 0.0144 0.0209 0.0228 0.0546 0.0352 0.0233 0.0313 0.1819 0.1681 0.1870 0.1671 0.1778 0.1792 0.0351 0.0152 0.0158 0.0182 0.0253
PIM2(17:0/16:0) 0.1719 0.1581 0.1310 0.1093 0.1426 0.2387 0.4222 0.2581 0.1347 0.2007 1.3428 1.1575 1.3596 1.0803 1.1081 1.2780 0.2315 0.0807 0.0642 0.0977 0.1691
"PIM2(18:0/16:2(9Z_12Z))" 0.0937 0.0804 0.0874 0.0547 0.0955 0.1050 0.2018 0.1631 0.0655 0.1060 0.7373 0.6825 0.7040 0.6202 0.6096 0.6739 0.1418 0.0573 0.0348 0.0569 0.0787
"PIM2(18:1(9Z)/16:2(9Z_12Z))" 0.0385 0.0411 0.0392 0.0209 0.0376 0.0477 0.0823 0.0717 0.0266 0.0500 0.3009 0.2634 0.3116 0.3008 0.2944 0.3084 0.0539 0.0267 0.0164 0.0291 0.0383
"PI(O-16:0/22:4(7Z_10Z_13Z_16Z))" 0.1935 0.1608 0.1358 0.1393 0.1461 0.1871 0.3700 0.2798 0.1826 0.2957 1.5269 1.3933 1.6210 1.4213 1.4035 1.5597 0.2660 0.0967 0.1657 0.1623 0.2645
PI(O-18:0/14:0) 1.3222 1.1195 0.9223 0.7703 1.1135 1.2070 2.5372 2.0598 1.1238 2.0195 9.3276 8.7987 9.8654 8.6727 8.6477 9.0858 1.5346 0.6957 0.6474 0.8839 1.6140
"PI(O-18:0/17:2(9Z_12Z))" 0.7152 0.5475 0.3664 0.2904 0.5117 0.5035 0.9547 0.7850 0.4673 0.7481 3.9325 3.9628 4.3272 3.8404 3.7894 4.0768 0.8014 0.2693 0.2988 0.4289 0.6316
"PIP(18:0/18:2(9Z_12Z))" 0.0262 0.0233 0.0179 0.0152 0.0202 0.0244 0.0569 0.0380 0.0196 0.0318 0.1715 0.1801 0.2204 0.1879 0.1507 0.1809 0.0321 0.0123 0.0146 0.0185 0.0249
"PIP(18:3(6Z_9Z_12Z)/18:1(11Z))" 0.0975 0.0774 0.0735 0.0773 0.0711 0.1025 0.1893 0.1467 0.0916 0.1163 0.7329 0.6647 0.7594 0.6657 0.6583 0.6941 0.1140 0.0613 0.0554 0.0500 0.1158
"PI(P-20:0/22:4(7Z_10Z_13Z_16Z))" 0.1969 0.1926 0.2055 0.1832 0.1592 0.2179 0.5378 0.3742 0.2448 0.3949 2.0986 1.9836 2.2671 1.9444 1.9490 2.1000 0.2357 0.1360 0.2630 0.1467 0.2428
"PI(P-20:0/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.0446 0.0377 0.0445 0.0322 0.0343 0.0499 0.1529 0.0750 0.0443 0.0576 0.3888 0.3545 0.4047 0.3488 0.3194 0.4128 0.0608 0.0294 0.0327 0.0430 0.0467
PIP(20:1(11Z)/18:1(9Z)) 0.0822 0.0812 0.0764 0.0569 0.0619 0.0783 0.1944 0.1445 0.0765 0.1277 0.5873 0.6286 0.6833 0.5811 0.6752 0.6764 0.0805 0.0604 0.0394 0.0606 0.0860
Pipercyclobutanamide A 0.5560 0.3914 0.4685 0.3105 0.4898 0.6541 1.0984 0.9153 0.4326 0.6451 3.9738 3.7568 4.1294 3.8102 3.9318 3.9773 0.9347 0.3745 0.2963 0.3723 0.6078
Pitheduloside F 0.0526 0.0362 0.0374 0.0371 0.0349 0.0500 0.0990 0.0756 0.0473 0.0585 0.3250 0.3479 0.3843 0.3500 0.3366 0.3570 0.0596 0.0317 0.0275 0.0247 0.0618
Prolyl-Glutamate 0.0138 0.0145 0.0130 0.0110 0.0131 0.0172 0.0427 0.0254 0.0142 0.0210 0.1318 0.1113 0.1474 0.1137 0.1150 0.1228 0.0184 0.0089 0.0098 0.0113 0.0176
Prostaglandin E2-PEG11-biotin 0.2437 0.2022 0.1946 0.1544 0.1712 0.2587 0.5105 0.3307 0.2806 0.3694 1.9101 1.7847 1.9305 1.7566 1.6512 1.8703 0.2613 0.1262 0.1874 0.1633 0.2374
PS(15:0/22:1(13Z)) 6.6775 5.9820 4.5816 4.2119 4.8526 8.4357 15.7929 10.9737 7.3392 8.2868 53.7572 50.7615 58.0518 50.2208 50.4303 53.3261 8.4840 4.5956 4.0387 4.8066 7.6297
PS(15:0/24:1(15Z)) 4.7996 4.6367 4.1293 3.7546 3.8048 5.5284 11.3593 8.0162 4.6671 6.0581 39.5849 37.4219 42.6903 36.5908 37.1214 39.1846 6.3704 3.6091 2.5195 3.7720 5.9506
PS(17:1(9Z)/22:1(11Z)) 6.1790 6.5430 5.0586 4.8504 4.6299 7.7285 16.4407 11.4095 5.7509 9.1278 51.2761 48.6802 55.5537 48.2025 48.2762 51.2154 7.7928 4.3708 3.2105 4.9059 6.6403
"PS(17:1(9Z)/22:2(13Z_16Z))" 13.9651 13.9598 11.3231 10.2664 10.7682 16.0857 33.4487 22.1935 14.1760 18.1723 115.0575 110.1012 123.2367 108.9693 109.5149 114.3299 18.5497 8.8286 8.3121 10.6153 19.1096
PS(18:0/19:0)[U] 3.7804 3.7780 2.6287 2.0570 3.0021 4.4301 9.2008 7.0230 3.2368 5.0379 29.8859 28.2813 32.2499 27.6518 27.8244 29.6373 4.5304 3.0766 2.0251 2.9353 2.9786
"PS(18:0/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 1.4745 0.8424 0.9150 0.7903 0.9556 1.0244 2.7102 1.7802 1.8166 1.9742 8.9073 10.3027 10.1530 10.7879 10.9045 10.7449 1.5406 0.6847 1.1663 0.9569 1.6148
"PS(18:2(9Z_12Z)/0:0)" 0.4079 0.3228 0.3682 0.2423 0.3593 0.3819 0.6610 0.6201 0.4226 0.5268 3.2302 2.9138 3.2349 3.0014 3.0885 3.0666 0.5745 0.2904 0.3275 0.3268 0.4639
"PS(18:2(9Z_12Z)/18:2(9Z_12Z))[U]" 0.2339 0.1689 0.1140 0.1118 0.1400 0.1939 0.3673 0.2312 0.2523 0.2867 1.3264 1.7445 1.6040 1.7679 1.7347 1.7553 0.2844 0.1312 0.2135 0.2152 0.3836
"PS(20:2(11Z_14Z)/0:0)" 0.9071 0.7497 0.7880 0.5031 0.6798 0.7415 1.2622 1.4682 0.8535 1.2536 6.2116 5.6546 6.3999 5.7145 6.1378 6.0809 0.8383 0.4285 0.6649 0.4599 0.6948
"PS(20:2(11Z_14Z)/21:0)" 2.4843 2.5380 2.2868 2.3730 2.0938 2.6196 6.5540 4.7149 2.5449 4.2019 20.7568 19.7232 22.4432 19.5268 19.4721 20.7135 2.8261 1.5610 1.2967 1.7384 2.5418
"PS(20:3(8Z_11Z_14Z)/0:0)" 0.6692 0.7082 0.7426 0.4502 0.6937 0.7000 1.4627 1.3013 0.5740 0.8681 5.5779 5.1946 5.9218 5.2995 5.6855 5.5665 1.0067 0.5012 0.3763 0.4898 0.6925
"PS(20:3(8Z_11Z_14Z)/21:0)" 5.2023 5.5912 4.3239 4.5536 3.9487 6.1007 14.2441 8.7462 5.1810 7.6395 43.1947 40.6578 46.4340 40.1737 40.4980 42.8304 6.4886 2.8734 2.3571 3.9327 7.1081
PS(21:0/0:0) 0.2189 0.2088 0.1750 0.1497 0.1731 0.2429 0.2674 0.3588 0.1874 0.3040 1.5744 1.3922 1.6445 1.4235 1.5374 1.5242 0.2408 0.1214 0.1317 0.1259 0.2191
"PS(22:4(7Z_10Z_13Z_16Z)/17:2(9Z_12Z))" 1.3970 1.1616 0.9705 0.5769 1.1617 1.0586 1.8063 1.8407 0.7834 1.5148 7.9165 7.4887 8.2875 7.4028 7.5034 7.8599 1.4680 0.5389 0.4753 0.7443 1.1393
"PS(22:4(7Z_10Z_13Z_16Z)/19:0)" 1.5561 1.2098 1.3361 1.1004 1.1668 1.2457 3.7175 2.6134 1.8903 2.8718 13.5701 12.8461 14.4277 12.9957 13.0619 13.5673 1.3169 0.9196 2.8549 0.9159 1.1730
"PS(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/15:0)" 0.0327 0.0178 0.0174 0.0228 0.0277 0.0265 0.0431 0.0331 0.0363 0.0509 0.3642 0.2101 0.3516 0.1980 0.2005 0.2635 0.0318 0.0162 0.0575 0.0324 0.0430
"PS(DiMe(13_5)/DiMe(11_3))" 0.0479 0.0516 0.0399 0.0377 0.0378 0.0727 0.1688 0.0959 0.0549 0.0982 0.4883 0.4850 0.5357 0.4371 0.4146 0.5053 0.0604 0.0388 0.0440 0.0449 0.0476
"PS(MonoMe(13_5)/DiMe(13_5))" 0.1460 0.1364 0.1553 0.0648 0.1062 0.0867 0.0870 0.2730 0.1212 0.2144 0.8367 0.7251 0.8772 0.7535 0.7844 0.8537 0.0931 0.0506 0.0960 0.0471 0.0646
"PS(O-18:0/20:4(5Z_8Z_11Z_14Z))" 0.8799 0.7316 0.6410 0.5947 0.7512 0.7553 1.6563 1.4466 0.7470 1.4374 6.2984 6.0283 6.7709 5.8866 5.9026 6.3232 0.9594 0.4862 0.4784 0.5612 0.8941
Pyridoxal 5^-phosphate 0.0203 0.0150 0.0152 0.0129 0.0152 0.0223 0.0376 0.0301 0.0190 0.0257 0.1653 0.1236 0.1638 0.1348 0.1467 0.1496 0.0247 0.0105 0.0141 0.0144 0.0235
Retinoyl b-glucuronide 0.0960 0.1184 0.1065 0.0469 0.0787 0.1019 0.2066 0.1996 0.0750 0.0974 0.6944 0.6140 0.7619 0.6158 0.6331 0.6680 0.0908 0.0469 0.0406 0.0491 0.0768
S-(2-Chloroacetyl)glutathione 0.0285 0.0184 0.0251 0.0192 0.0245 0.0339 0.0447 0.0351 0.0349 0.0296 0.1999 0.2037 0.2038 0.2012 0.1993 0.2226 0.0410 0.0163 0.0214 0.0323 0.0348
Ser Ser Cys 0.0214 0.0100 0.0112 0.0112 0.0141 0.0213 0.0329 0.0314 0.0168 0.0216 0.1528 0.1212 0.1474 0.1282 0.1160 0.1376 0.0283 0.0136 0.0090 0.0142 0.0183
Ser-Trp-OH 0.0143 0.0110 0.0108 0.0104 0.0122 0.0182 0.0309 0.0236 0.0110 0.0190 0.1196 0.0970 0.1325 0.1061 0.1120 0.1190 0.0243 0.0091 0.0087 0.0112 0.0184
Serylmethionine 0.0048 0.0040 0.0049 0.0041 0.0042 0.0062 0.0137 0.0103 0.0052 0.0079 0.0528 0.0325 0.0433 0.0378 0.0406 0.0421 0.0071 0.0029 0.0030 0.0042 0.0064
SM(d16:1/17:0) 0.3648 0.3873 0.3595 0.3121 0.3060 0.3828 0.4410 0.6737 0.4959 1.0453 3.6426 3.5908 3.9282 3.5306 3.4982 3.6385 0.3537 0.1718 0.4516 0.2996 0.4981
SM(d16:1/23:0) 0.0837 0.0807 0.0735 0.0652 0.0714 0.1210 0.2128 0.1512 0.0854 0.1217 0.7306 0.6558 0.7123 0.6079 0.6850 0.6897 0.1240 0.0589 0.0524 0.0712 0.1036
SQDG(16:0/16:0) 1.0839 0.8667 0.7417 0.5897 0.8764 1.0919 2.1031 1.6919 0.8843 1.4653 7.5448 7.3750 8.2813 7.2953 7.2240 7.5289 1.3832 0.6107 0.5092 0.7297 1.3806
Statil 0.1443 0.1787 0.1116 0.0884 0.1179 0.1559 0.2889 0.2568 0.1741 0.1717 0.9037 1.3005 1.1506 1.5975 1.0348 1.4284 0.1893 0.1228 0.0979 0.0810 0.1666
Succinyl sulfathiazole 0.0142 0.0129 0.0109 0.0094 0.0133 0.0153 0.0344 0.0263 0.0172 0.0180 0.1083 0.1154 0.1158 0.1208 0.1050 0.1158 0.0181 0.0106 0.0115 0.0104 0.0156
Taurine 1.1090 1.0515 1.3247 0.8300 1.0164 1.8128 2.7335 1.4000 1.1263 1.2892 9.9160 8.6108 9.7296 8.8464 9.2321 9.3139 1.6750 0.7504 1.1947 1.0155 1.1947
Taurolithocholic acid 3-glucuronide 0.1763 0.1752 0.1894 0.1327 0.1810 0.2202 0.4670 0.3874 0.1450 0.2547 1.5466 1.4248 1.4706 1.4072 1.3817 1.4327 0.2270 0.1193 0.0960 0.1061 0.1149
Tauropine;N2-(D-1-Carboxyethyl)taurine 0.0065 0.0055 0.0046 0.0043 0.0044 0.0062 0.0120 0.0105 0.0063 0.0080 0.0541 0.0392 0.0523 0.0449 0.0495 0.0553 0.0079 0.0037 0.0051 0.0042 0.0071
"TG(18:3(9Z_12Z_15Z)/24:0/18:3(9Z_12Z_15Z))" 0.0666 0.0658 0.0467 0.0456 0.0563 0.0743 0.1755 0.1142 0.0625 0.0928 0.5162 0.5078 0.5798 0.5227 0.5288 0.5614 0.0923 0.0458 0.0416 0.0495 0.0746
"TG(19:0/22:5(7Z_10Z_13Z_16Z_19Z)/22:5(7Z_10Z_13Z_16Z_19Z))[iso3]" 0.0364 0.0349 0.0266 0.0248 0.0313 0.0432 0.0953 0.0587 0.0345 0.0455 0.2899 0.2688 0.3210 0.2762 0.2442 0.2556 0.0458 0.0217 0.0213 0.0251 0.0398
"TG(20:0/18:2(9Z_12Z)/20:3n6)" 0.0565 0.0475 0.0376 0.0376 0.0413 0.0590 0.1446 0.0868 0.0498 0.0619 0.3989 0.3626 0.4518 0.3982 0.3643 0.4029 0.0695 0.0326 0.0328 0.0387 0.0554
"TG(20:1(11Z)/o-18:0/20:4(5Z_8Z_11Z_14Z))" 0.0609 0.0565 0.0496 0.0432 0.0493 0.0730 0.1542 0.1043 0.0571 0.0822 0.4894 0.4461 0.4829 0.4350 0.4699 0.4816 0.0806 0.0406 0.0334 0.0434 0.0666
"TG(20:4(5Z_8Z_11Z_14Z)/22:1(13Z)/20:4(5Z_8Z_11Z_14Z))" 0.0490 0.0506 0.0417 0.0368 0.0416 0.0578 0.1335 0.0862 0.0498 0.0748 0.3906 0.3918 0.4006 0.3975 0.4108 0.3895 0.0745 0.0327 0.0305 0.0368 0.0618
"TG(20:5(5Z_8Z_11Z_14Z_17Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.0451 0.0574 0.0629 0.0290 0.0392 0.0530 0.0893 0.1143 0.0381 0.0596 0.3361 0.3307 0.3640 0.3181 0.3627 0.3285 0.0485 0.0285 0.0159 0.0183 0.0353
TG(22:0/o-18:0/22:0) 0.0287 0.0249 0.0229 0.0192 0.0220 0.0358 0.0560 0.0428 0.0274 0.0342 0.2188 0.2025 0.2184 0.1989 0.2287 0.2095 0.0361 0.0189 0.0158 0.0196 0.0365
TG(22:1(13Z)/15:0/o-18:0) 0.0586 0.0516 0.0439 0.0392 0.0469 0.0686 0.1490 0.0914 0.0536 0.0764 0.4221 0.4578 0.4772 0.4403 0.4399 0.4313 0.0713 0.0347 0.0330 0.0425 0.0605
"TG(22:4(7Z_10Z_13Z_16Z)/24:1(15Z)/22:4(7Z_10Z_13Z_16Z))" 0.0528 0.0441 0.0374 0.0329 0.0361 0.0559 0.1020 0.0687 0.0392 0.0602 0.3521 0.3194 0.3777 0.3384 0.3447 0.3329 0.0705 0.0343 0.0296 0.0345 0.0509
"TG(22:5(4Z_7Z_10Z_13Z_16Z)/20:3n6/o-18:0)" 0.0342 0.0333 0.0274 0.0237 0.0298 0.0401 0.0817 0.0559 0.0321 0.0476 0.2572 0.2493 0.2806 0.2415 0.2663 0.2591 0.0484 0.0219 0.0193 0.0260 0.0398
"TG(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/24:1(15Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" 0.0446 0.0382 0.0313 0.0270 0.0320 0.0466 0.1012 0.0642 0.0376 0.0531 0.3156 0.2916 0.3474 0.2682 0.3030 0.2940 0.0597 0.0296 0.0268 0.0293 0.0478
TG(24:0/20:1(11Z)/24:0) 0.0357 0.0329 0.0322 0.0245 0.0297 0.0407 0.0944 0.0537 0.0341 0.0489 0.2164 0.2894 0.3124 0.2694 0.2597 0.2762 0.0391 0.0218 0.0235 0.0249 0.0404
Thr Arg Glu 0.0045 0.0033 0.0029 0.0026 0.0032 0.0041 0.0098 0.0057 0.0037 0.0045 0.0311 0.0259 0.0276 0.0269 0.0267 0.0319 0.0047 0.0021 0.0025 0.0027 0.0043
Thr Gly Gly 0.0307 0.0368 0.0465 0.0378 0.0361 0.0763 0.1378 0.0774 0.0363 0.0360 0.3569 0.2929 0.3557 0.3192 0.3157 0.3273 0.0563 0.0257 0.0307 0.0329 0.0267
trans-Aconitic acid 0.0867 0.0738 0.0773 0.0627 0.0683 0.1199 0.2172 0.1388 0.0754 0.1164 0.7111 0.7291 0.9260 0.7288 0.6658 0.7875 0.0917 0.0542 0.0467 0.0745 0.0981
Trp Pro Pro 0.2775 0.2467 0.2249 0.1705 0.2232 0.2990 0.6265 0.4614 0.2589 0.3684 2.2408 2.0390 2.3015 2.0438 2.2510 2.1646 0.3804 0.1623 0.1791 0.2026 0.3507
Trp Trp Ile 0.0356 0.0268 0.0274 0.0223 0.0244 0.0286 0.0461 0.0561 0.0343 0.0530 0.2271 0.2001 0.2466 0.1951 0.2275 0.2591 0.0318 0.0133 0.0280 0.0193 0.0294
Trp Trp Trp 0.0108 0.0063 0.0071 0.0052 0.0083 0.0086 0.0479 0.0165 0.0065 0.0085 0.0767 0.0635 0.0954 0.0649 0.0669 0.0898 0.0114 0.0044 0.0043 0.0031 0.0061
Tumonoic Acid H 0.2100 0.2051 0.1807 0.1222 0.1682 0.2532 0.5354 0.3438 0.2061 0.2854 1.6513 1.4895 1.6818 1.5026 1.3948 1.6424 0.2547 0.1213 0.1268 0.1394 0.1825
Tyramine glucuronide 0.1127 0.0466 0.0369 0.0567 0.0558 0.1286 0.0953 0.1280 0.1200 0.1310 0.7057 0.7309 0.7580 0.7603 0.7288 0.7824 0.2059 0.1069 0.0231 0.1106 0.0859
Tyramine-O-sulfate 0.0132 0.0101 0.0140 0.0096 0.0137 0.0155 0.0259 0.0178 0.0149 0.0172 0.1289 0.0999 0.1305 0.0994 0.0949 0.1168 0.0239 0.0081 0.0135 0.0107 0.0163
Tyr Gln Pro 0.0043 0.0041 0.0038 0.0031 0.0034 0.0054 0.0111 0.0072 0.0035 0.0050 0.0436 0.0360 0.0431 0.0343 0.0313 0.0372 0.0060 0.0022 0.0025 0.0033 0.0051
Tyr Ile Gln 0.0103 0.0082 0.0081 0.0074 0.0068 0.0118 0.0574 0.0170 0.0405 0.0143 0.1112 0.0963 0.1016 0.0950 0.0914 0.1287 0.0146 0.0061 0.0111 0.0114 0.0170
Tyr Trp Arg 0.0349 0.0417 0.0775 0.0368 0.0700 0.0747 0.1118 0.1219 0.0547 0.0922 0.4956 0.3887 0.4601 0.3971 0.3809 0.4414 0.0748 0.0287 0.0330 0.0341 0.0376
Tyr Tyr Thr 0.0235 0.0223 0.0191 0.0179 0.0209 0.0307 0.0642 0.0368 0.0174 0.0294 0.2091 0.1865 0.1981 0.1783 0.2085 0.2003 0.0323 0.0156 0.0150 0.0165 0.0249
UDP-6-sulfoquinovose 0.2547 0.3294 0.2082 0.2109 0.2395 0.3477 0.7174 0.4590 0.3072 0.3599 2.3836 1.9949 2.7923 2.3505 2.3729 2.6826 0.3232 0.1870 0.1758 0.2138 0.2997
UDP-L-Ara4O;UDP-4^^-ketopentose;Uridine 5^-diphospho-beta-(L-threo-pentapyranosyl-4^^-ulose);UDP-beta-L-threo-pentapyranos-4-ulose;UDP-4-keto-D-xylose 0.1317 0.1418 0.0976 0.0904 0.1675 0.1297 0.3272 0.1828 0.1773 0.1760 0.9939 1.1001 1.8849 0.8333 1.0396 1.0376 0.2223 0.0770 0.0888 0.1107 0.1466
UDP-N-acetyl-3-(1-carboxyvinyl)-D-glucosamine;UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine;UDP-N-acetylglucosamine-3-O-pyruvateether;UDP-N-acetylglucosamine enolpyruvate;UDP-N-acetyl-3-O-(1-carboxyvinyl)-alpha-D-glucosamine 0.0152 0.0134 0.0122 0.0093 0.0114 0.0187 0.0444 0.0251 0.0127 0.0187 0.1064 0.1225 0.1209 0.1208 0.1233 0.1221 0.0195 0.0092 0.0086 0.0100 0.0173
UDP-N-acetyl-D-galactosamine 4-sulfate 0.0581 0.0526 0.0439 0.0396 0.0452 0.0597 0.1174 0.0924 0.0547 0.0759 0.4822 0.3317 0.4649 0.4104 0.3881 0.4214 0.0678 0.0375 0.0381 0.0399 0.0647
UDP-N-acetylmuramoyl-L-alanyl-D-glutamate;UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-glutamate 0.0144 0.0108 0.0097 0.0095 0.0110 0.0152 0.0308 0.0249 0.0134 0.0186 0.1171 0.0990 0.1236 0.0945 0.1002 0.1044 0.0182 0.0090 0.0104 0.0113 0.0160
Uridine diphosphate glucuronic acid 0.3116 0.3489 0.2678 0.2408 0.2583 0.4022 0.8431 0.4959 0.3350 0.4458 2.8696 2.7128 2.7402 2.5074 2.4610 2.2207 0.4409 0.2048 0.1783 0.2437 0.3559
Uridine triphosphate 0.0705 0.0588 0.0571 0.0443 0.0542 0.0748 0.1514 0.0991 0.0677 0.0954 0.5720 0.4691 0.5628 0.5010 0.5216 0.5368 0.0799 0.0429 0.0512 0.0556 0.0786
Val-His-OH 0.0161 0.0126 0.0110 0.0094 0.0113 0.0143 0.0290 0.0264 0.0132 0.0194 0.1042 0.1061 0.1248 0.0949 0.1368 0.1094 0.0217 0.0071 0.0085 0.0093 0.0179
Vanillic acid 4-sulfate 0.2176 0.2222 0.1758 0.1522 0.1566 0.2706 0.5501 0.3615 0.1746 0.3362 2.0152 1.3458 2.0660 1.6087 1.3534 2.0013 0.2393 0.1279 0.1464 0.1591 0.2527
Withaperuvin C 0.1049 0.0821 0.0920 0.0643 0.0899 0.1053 0.1717 0.1685 0.1137 0.1485 0.8362 0.7883 0.8514 0.7317 0.8121 0.7918 0.1467 0.0729 0.0850 0.0825 0.1254
Yakuchinone A;Yakuchinone-A 1.3985 1.3067 1.1082 0.9844 1.0581 1.6667 3.5078 2.3512 1.4855 2.0717 11.3546 10.9231 12.0703 10.9984 10.9693 11.4555 1.8154 0.9209 0.9919 1.0158 1.6273
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant
"(14-{3,4,5,11,16,17,18-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.0²,?]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0?,¹?.0?,¹¹]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl)oxidanesulfonic acid" 131836099 9.61 899.0068
Arg Lys His 7.37 474.2371
Arg Trp Ala 4.27 430.2174
Asn-Abu-OH 0.58 324.0867
Asn-Asp-OH 0.73 354.0604
Asn Lys Tyr 1.86 458.1804
"CL(1'-[18:2(9Z,12Z)/0:0],3'-[18:2(9Z,12Z)/0:0])" 10.79 923.4981
CL(8:0/10:0/12:0/12:0) 131824103 1.17 1079.6033
CL(8:0/10:0/13:0/13:0) 131824166 1.76 1071.6425
"CL(8:0/8:0/11:0/18:2(9Z,11Z))" 131823493 1.68 1081.6448
CL(8:0/8:0/12:0/12:0) 131823508 1.21 1015.5834
CL(8:0/8:0/8:0/15:0) 131823416 0.99 1001.5648
CoA(26:0(3OH[S])) 8.25 1160.4895
Cyananin 366721 9.53 378.9889
Cyclolinopeptide A 131752420 1.16 1038.6491
Cyclolinopeptide H 6398540 7.35 1080.5013
Cyclolinopeptide I 636981 8.24 1066.4971
Cysteineglutathione disulfide 53477713 0.53 425.0807
Cytidine 2'-phosphate 53481031 0.66 322.0433
delta5-Demissine 131751363 7.99 1014.5365
Deoxyadenosine triphosphate 15993 C00131 9.63 489.9983
DG(20:1n9/0:0/18:2n6) 131801924 8.35 695.5427
"DG(21:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2]" 7.44 747.5631
"DG(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)[iso2]" 6.84 745.5527
dGDP 439220 C00361 9.61 461.9967
DHAP(6:0) 53481026 0.54 267.065
Diadenosine pentaphosphate 53477724 2.82 915.0093
Dihydrodaidzin 10341941 2.73 453.0976
Dihyroxy-1H-indole glucuronide I 124202061 0.57 360.0497
DL-Glyceraldehyde 2-Phosphate 9.65 168.9902
D-Ribose 1-diphosphate 440963 C06248 0.25 292.9853
dTDP 164628 C00363 2.82 401.0155
D-threonic acid 0.58 135.0287
D-Xylose-5-phosphate 441187 C06814 2.82 264.9896
enantio-PAF C-16 1.65 558.329
Fe-coproporphyrin III;Coproheme III C21284 1.47 707.1836
Fe-enterobactin;Fe-enterochlin C06230 9.57 754.0009
Fructosamine 20484 0.53 214.0478
Galacturonic acid 0.7 229.0103
GalÃ1-4GlcNAcÃ-Sp 0.5 487.1407
gamma-Glutamyl-Se-methylselenocysteine;5-L-Glutamyl-Se-methylselenocysteine 49787003 C05695 9.61 346.9915
Gangleoidin Acetate 9.61 488.9943
Ganglioside GA2 (d18:1/12:0) 22833614 1.64 1007.6241
Ganglioside GA2 (d18:1/18:0) 22833616 1.64 1091.7219
Garcinia acid 123908 0.5 242.9909
Glisoxepide 32778 2.73 448.1683
Gln Gln His 2.72 446.1568
Gly-Ala-OH 0.65 289.0234
"Glycerol 1,2-cyclic phosphate;1,3,2-Dioxaphospholane-4-methanol" 440171 C03947 9.53 152.9973
Gly Cys Ser 0.46 264.0682
Guanosine diphosphate 8977 C00035 9.63 477.997
Guanosine hexaphosphate adenosine 16038493 10.06 1046.9449
Guanosine pentaphosphate adenosine 6852180 2.82 931.0071
Guanosine tetraphosphate adenosine 10771862 2.84 887.0093
Gulonic acid 0.59 195.0495
Hexacosanoyl-CoA 8.24 1180.4779
Isoferulic acid 3-sulfate 71749556 0.58 273.0079
Isorhamnetin 5281654 C10084 0.58 351.0273
Isorhamnetin 3-glucuronide-7-sulfate 0.47 571.0391
Isorhamnetin 3-O-[b-D-xylopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 76021799 1.19 755.1976
Leu Cys Ser 0.94 320.1283
L-Glutamic acid 5-phosphate 193475 C03287 9.64 261.9905
Lipomycin;alpha-Lipomycin C15842 1.71 586.2984
LTC4 5280493 C02166 1.21 624.2929
L-threo-3-Methylmalate 440889 C06029 0.21 183.0061
Lys Lys Ile 1.34 422.2561
LysoPA(i-19:0/0:0) 17786797 3.41 451.2866
LysoPA(i-20:0/0:0) 17786813 0.98 501.2787
LysoPC(22:1(13Z)) 53480471 1.66 612.3763
"LysoPE(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z))" 53480948 0.91 552.3096
Lys-Trp-OH 2.01 439.1652
Malyl-CoA 440302 0.56 918.0988
Megalomicin B C11986 7.89 953.5314
Menazon 6543 C19006 2.84 315.9865
"Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside" 78407221 4.26 685.0749
Methyl 2-(methylthio)acetate 85522 9.54 154.9949
Methylcysteine 7058174 2.77 134.0269
Met-Trp-OH 2.72 442.1096
"MG(0:0/20:4(5Z,8Z,11Z,14Z)/0:0)" 5282280 C13856 10.99 377.2706
"MG(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0)" 131801685 1.3 479.2936
"MGDG(18:2(9Z,12Z)/18:2(9Z,12Z))" 7.5 813.5298
M(IP)2C(d18:0/16:0) 0.96 1184.6154
N-(2'-(4-benzenesulfonamide)-ethyl) arachidonoyl amine 5.57 485.2822
N2-Succinyl-L-glutamic acid 5-semialdehyde 440848 C05932 0.43 230.0656
"N5,N10-Methenyltetrahydrofolic acid" 0.52 490.1284
N-Acetyl-8-O-methyl-Neuraminic acid 0.6 358.0885
N-Acetylaspartylglutamylglutamate;N-Acetyl-L-aspartyl-L-glutamyl-L-glutamate;NAAG2 C20776 0.54 432.1221
N-Acetyl-D-galactosamine 1-phosphate 22833661 0.67 300.0468
"N-Acetylgalactosamine 4,6-disulfate" 22833549 9.59 379.993
N-Arachidonoyl tyrosine 1.45 466.3008
NeuAcalpha2-3Galbeta-Cer(d18:1/18:0) 1.18 1053.6571
NeuAcalpha2-3Galbeta-Cer(d18:1/24:1(15Z)) 10.06 1099.7564
Neuromedin B 53481579 8.25 1166.5057
Neuromedin B (4-10) 53481578 1.87 882.3565
Neuromedin N (1-4) 53481582 1.06 503.2918
N-palmitoyl tyrosine 6710112 1.24 454.2726
omega-COOH-tetranor-LTE3 73665 C11182 0.68 410.0008
Oxalosuccinic acid 972 C05379 10.25 189.0058
PA(15:1(9Z)/0:0) 1.51 393.2065
"PA(18:3(6Z,9Z,12Z)/15:0)" 52928961 2.02 691.4174
PA(20:0/a-17:0) 131822287 7.39 753.5224
"PA(20:3(5Z,8Z,11Z)/14:0)" 131821985 7.3 669.4511
"PA(22:1(13Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 131822087 7.33 837.5282
"PA(22:2(13Z,16Z)/16:1(9Z))" 52929355 7.3 761.4928
"PA(22:2(13Z,16Z)/18:0)" 52929359 7.52 791.5364
"PA(22:2(13Z,16Z)/22:4(7Z,10Z,13Z,16Z))" 52929377 7.71 803.5597
"PA(22:4(7Z,10Z,13Z,16Z)/16:0)" 52929385 6.87 759.478
"PA(22:5(4Z,7Z,10Z,13Z,16Z)/22:0)" 131822124 7.92 805.5753
"PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/24:1(15Z))" 131822165 7.78 829.5743
"PA(24:1(15Z)/22:5(4Z,7Z,10Z,13Z,16Z))" 131822214 8.01 831.5904
PA(a-25:0/i-24:0) 131822430 9 921.7072
Pantetheine 4'-phosphate 987 0.6 357.0897
Parapyruvate;4-Hydroxy-4-methyl-2-oxoglutarate 440249 C06033 0.7 211.001
PC(13:0/0:0)[U] 1.23 452.2776
PC(15:0/0:0)[S] 1.15 480.3085
PC(16:0/3:1(2E)) 1.15 584.317
PC(16:0/8:1(COOH-OH))1-palmitoyl-2-(5-hydroxy-8-oxo-oct-6-ene-dioyl)-sn-glycero-3-phosphocholineHOdiA-PC 2.51 664.3801
PC(16:1(9Z)/0:0)[U] 1.46 492.3139
"PC(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 24778983 7.3 864.5285
"PC(18:3(9Z,12Z,15Z)/16:1(9Z))" 52922835 7.43 752.5206
"PC(20:4(5Z,8Z,11Z,14Z)/0:0)" 24779476 0.94 578.2974
"PC(22:5(4Z,7Z,10Z,13Z,16Z)/P-18:1(11Z))" 53479337 7.64 852.5671
"PC(22:5(7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z))" 53479389 7.94 880.5913
PC(26:0/26:0)[U] 2.87 1012.8629
"PC(8:2(2E,4E)/8:2(2E,4E))" 1.28 536.2232
"PC(MonoMe(9,5)/DiMe(11,5))" 131770135 8.09 915.5753
PC(O-14:0/2:0)[U] 1.35 494.3206
PC(O-14:1(1E)/0:0) 5.57 486.278
PC(O-15:0/2:0)[U] 1.64 508.3398
PC(O-18:0/O-2:1(1E)) 1.65 570.3658
PC(O-18:1(9E)/0:0)[S] 1.17 542.3343
"PE(15:0/18:4(6Z,9Z,12Z,15Z))" 52924165 10.31 696.4582
PE(16:0/18:1(9Z))-15-isoLG pyrrole 1.63 1032.7193
PE(16:1(9Z)/22:1(13Z)) 53479600 7.88 806.5426
PE(18:1(11Z)/18:1(9Z)) 53479625 7.73 742.5359
PE(18:1(9Z)/0:0) 58177709 1.3 478.2933
"PE(18:4(6Z,9Z,12Z,15Z)/20:4(8Z,11Z,14Z,17Z))" 53479699 6.86 758.4764
"PE(20:4(5Z,8Z,11Z,14Z)/0:0)" 42607465 0.98 500.2779
"PE(20:4(8Z,11Z,14Z,17Z)/18:3(6Z,9Z,12Z))" 53479808 7.3 760.4895
PE(22:1(13Z)/14:0) 53479852 7.92 744.5482
"PE(22:1(13Z)/18:3(9Z,12Z,15Z))" 53479862 7.97 794.564
"PE(22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 52924802 7.88 842.5671
"PE(22:4(7Z,10Z,13Z,16Z)/0:0)" 52925133 0.95 528.3078
"PE(22:5(4Z,7Z,10Z,13Z,16Z)/20:1(11Z))" 53479922 7.96 818.5643
"PE(22:5(7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z))" 53479959 7.46 812.5305
"PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 52925132 0.95 524.2775
"PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/24:1(15Z))" 53479982 8.12 908.5896
"PE(DiMe(13,5)/DiMe(9,5))" 131770165 7.88 878.5845
"PE(DiMe(9,5)/DiMe(9,5))" 131770183 7.77 822.5339
"PE(DiMe(9,5)/MonoMe(11,5))" 131770185 7.28 836.5364
"PE(MonoMe(11,5)/MonoMe(11,5))" 131770203 7.55 850.5561
"PE(MonoMe(13,5)/DiMe(11,3))" 131770206 7.22 900.5567
"PE(MonoMe(9,5)/DiMe(9,5))" 131770219 7.85 808.5117
"PE-NMe2(22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 131821599 8.04 906.5789
"PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(7Z,10Z,13Z,16Z,19Z))" 131821707 7.9 864.5539
Pentagastrin 444007 2.02 766.3287
Pentasine 131750910 1.66 688.3158
PE(P-16:0/16:0) 71296148 8.35 674.5126
PG(14:0/0:0)[U] 1.26 455.2415
PG(16:0/0:0)[U] 1.41 519.2515
"PG(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 7.82 807.519
PG(18:0/16:1(9Z)) 52927152 7.85 783.4988
"PG(18:3(6Z,9Z,12Z)/22:0)" 7.43 863.5555
"PG(18:3(6Z,9Z,12Z)/22:4(7Z,10Z,13Z,16Z))" 52926660 7.64 819.5163
"PG(20:4(5Z,8Z,11Z,14Z)/22:1(11Z))" 7.92 887.5542
PG(21:0/0:0) 0.94 589.3285
PG(22:0/17:0) 7.96 855.5918
PG(22:1(11Z)/0:0) 2.09 601.3251
"PG(22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 131823373 7.39 867.5137
PG(a-13:0/i-24:0) 131823286 7.6 827.5595
PG(O-16:0/0:0) 6.46 469.2949
PG(O-18:0/21:0) 8.74 805.6263
"PGP(18:0/22:5(7Z,10Z,13Z,16Z,19Z))" 53481833 8.16 903.5126
PG(P-20:0/13:0) 8.67 719.5279
PG(P-20:0/16:0) 7.91 797.5469
"PGP(22:5(4Z,7Z,10Z,13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z))" 131823149 7.49 949.4974
"PGP(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 131823135 10.79 945.4765
PGP(i-13:0/i-22:0) 131823219 7.51 843.5174
Phenylephrine 3-O-sulfate 0.61 246.043
Phenylglyoxylic acid 11915 C02137 9.61 184.9998
Phe Trp Ala 1.86 457.1649
Phosphoribosyl-ATP 1009 9.59 719.0033
"PI(15:1(9Z)/22:2(13Z,16Z))" 7.9 873.5542
"PI(15:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 2.07 901.471
PI(16:0/0:0) 1.48 571.2897
PI(16:0/20:0) 7.28 901.5552
"PI(16:0/22:4(7Z,10Z,13Z,16Z))" 7.89 885.5452
PI(18:0/0:0) 2.09 599.3195
PI(18:1(9Z)/16:0) 8.08 835.5286
"PI(18:2(9Z,12Z)/18:2(9Z,12Z))" 7.67 857.5149
"PI(18:3(9Z,12Z,15Z)/22:3(10Z,13Z,16Z))" 7.85 909.5452
"PI(18:4(6Z,9Z,12Z,15Z)/19:0)" 7.8 871.5395
"PI(18:4(6Z,9Z,12Z,15Z)/21:0)" 8.04 899.5713
"PI(18:4(6Z,9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z))" 7.44 905.5119
PI(19:0/16:0) 7.55 851.5592
"PI(19:0/20:5(5Z,8Z,11Z,14Z,17Z))" 7.81 897.5565
PI(19:1(9Z)/0:0) 1.47 647.2933
"PI(19:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))" 7.37 931.5164
"PI(19:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 7.64 921.5502
"PI(20:0/20:3(8Z,11Z,14Z))" 8.04 913.5729
"PI(20:3(8Z,11Z,14Z)/0:0)" 1.28 621.3002
"PI(20:4(5Z,8Z,11Z,14Z)/0:0)" 1.17 619.2882
PI(22:0/15:0) 7.89 879.5896
"PI(22:4(7Z,10Z,13Z,16Z)/14:1(9Z))" 7.46 855.5019
"PI(22:4(7Z,10Z,13Z,16Z)/20:5(5Z,8Z,11Z,14Z,17Z))" 7.95 931.5382
"PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z))" 7.51 929.5236
PIM1(16:0/14:0) 7.3 943.545
PIM1(17:0/16:0) 1.74 985.5876
"PIM1(17:0/16:2(9Z,12Z))" 8.19 981.5586
"PIM1(19:2(9Z,12Z)/18:1(9Z))" 0.98 1071.5786
PIM2(16:0/16:0) 8.49 1133.6229
PIM2(17:0/16:0) 0.98 1183.6175
"PIM2(18:0/16:2(9Z,12Z))" 0.96 1157.6313
"PIM2(18:1(9Z)/16:2(9Z,12Z))" 1.14 1191.5914
"PI(O-16:0/22:4(7Z,10Z,13Z,16Z))" 7.61 907.5511
PI(O-18:0/14:0) 7.8 795.5377
"PI(O-18:0/17:2(9Z,12Z))" 7.47 869.5279
"PIP(18:0/18:2(9Z,12Z))" 53480146 7.3 977.489
"PIP(18:3(6Z,9Z,12Z)/18:1(11Z))" 131750502 7.3 1011.5277
"PI(P-20:0/22:4(7Z,10Z,13Z,16Z))" 8.22 925.6107
"PI(P-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 8.07 957.57
PIP(20:1(11Z)/18:1(9Z)) 131750506 8.18 969.5518
Pipercyclobutanamide A 131751971 1.05 569.2666
Pitheduloside F 75243195 7.31 1079.522
Prolyl-Glutamate 131750781 9.55 242.0917
Prostaglandin E2-PEG11-biotin 1.16 1103.6403
PS(15:0/22:1(13Z)) 131819718 7.71 802.5562
PS(15:0/24:1(15Z)) 131819722 7.99 830.5863
PS(17:1(9Z)/22:1(11Z)) 7.76 828.5698
"PS(17:1(9Z)/22:2(13Z,16Z))" 7.6 826.5562
PS(18:0/19:0)[U] 7.9 804.5698
"PS(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 91746196 8.1 834.5339
"PS(18:2(9Z,12Z)/0:0)" 1.22 520.2658
"PS(18:2(9Z,12Z)/18:2(9Z,12Z))[U]" 7.85 782.4947
"PS(20:2(11Z,14Z)/0:0)" 1.75 548.2957
"PS(20:2(11Z,14Z)/21:0)" 8.04 856.5991
"PS(20:3(8Z,11Z,14Z)/0:0)" 1.29 546.2801
"PS(20:3(8Z,11Z,14Z)/21:0)" 7.95 854.5866
PS(21:0/0:0) 2.09 602.322
"PS(22:4(7Z,10Z,13Z,16Z)/17:2(9Z,12Z))" 7.65 820.5196
"PS(22:4(7Z,10Z,13Z,16Z)/19:0)" 7.96 888.5588
"PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/15:0)" 52925931 10.32 828.4643
"PS(DiMe(13,5)/DiMe(11,3))" 131770260 8.14 956.5336
"PS(MonoMe(13,5)/DiMe(13,5))" 131770354 1.74 962.6124
"PS(O-18:0/20:4(5Z,8Z,11Z,14Z))" 8.02 796.5548
Pyridoxal 5'-phosphate 1051 C00018 0.49 281.9921
Retinoyl b-glucuronide 5281877 C11061 2.38 511.2105
S-(2-Chloroacetyl)glutathione 163913 C14864 0.54 382.0489
Ser Ser Cys 0.59 330.0508
Ser-Trp-OH 1.88 448.0916
Serylmethionine 14843114 10.22 235.0781
SM(d16:1/17:0) 7.47 687.5414
SM(d16:1/23:0) 8.79 807.6165
SQDG(16:0/16:0) 7.56 793.5189
Statil 7.33 388.9905
Succinyl sulfathiazole 5315 C11745 7.34 389.9957
Taurine 4068592 C00245 0.57 124.0064
Taurolithocholic acid 3-glucuronide 1.05 658.329
Tauropine;N2-(D-1-Carboxyethyl)taurine 3082376 C01616 1.8 196.0293
"TG(18:3(9Z,12Z,15Z)/24:0/18:3(9Z,12Z,15Z))" 131765728 10.05 997.8064
"TG(19:0/22:5(7Z,10Z,13Z,16Z,19Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3]" 10.06 1031.7765
"TG(20:0/18:2(9Z,12Z)/20:3n6)" 131756852 10.06 949.8192
"TG(20:1(11Z)/o-18:0/20:4(5Z,8Z,11Z,14Z))" 131761590 10.05 957.8073
"TG(20:4(5Z,8Z,11Z,14Z)/22:1(13Z)/20:4(5Z,8Z,11Z,14Z))" 131764767 10.06 983.8073
"TG(20:5(5Z,8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 131766307 1.65 1031.6967
TG(22:0/o-18:0/22:0) 131757825 0.52 1023.9463
TG(22:1(13Z)/15:0/o-18:0) 131762172 10.06 923.8241
"TG(22:4(7Z,10Z,13Z,16Z)/24:1(15Z)/22:4(7Z,10Z,13Z,16Z))" 131765329 9.15 1103.8798
"TG(22:5(4Z,7Z,10Z,13Z,16Z)/20:3n6/o-18:0)" 131765604 10.06 979.7871
"TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/24:1(15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 131766412 9.11 1059.8401
TG(24:0/20:1(11Z)/24:0) 131758112 6.96 1084.0161
Thr Arg Glu 4.26 403.1914
Thr Gly Gly 0.56 268.0697
trans-Aconitic acid 444212 C02341 9.62 208.9867
Trp Pro Pro 2.01 433.1655
Trp Trp Ile 1.76 538.2249
Trp Trp Trp 4.47 575.2435
Tumonoic Acid H 1.14 482.3086
Tyramine glucuronide 193088 0.59 348.0828
Tyramine-O-sulfate 122164836 0.6 252.0111
Tyr Gln Pro 2.06 405.1814
Tyr Ile Gln 1.38 421.2101
Tyr Trp Arg 0.8 522.2469
Tyr Tyr Thr 2.89 480.1575
UDP-6-sulfoquinovose 443244 C11521 9.59 629.0039
UDP-L-Ara4O;UDP-4''-ketopentose;Uridine 5'-diphospho-beta-(L-threo-pentapyranosyl-4''-ulose);UDP-beta-L-threo-pentapyranos-4-ulose;UDP-4-keto-D-xylose 17756767 C16155 7.36 568.9982
UDP-N-acetyl-3-(1-carboxyvinyl)-D-glucosamine;UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine;UDP-N-acetylglucosamine-3-O-pyruvateether;UDP-N-acetylglucosamine enolpyruvate;UDP-N-acetyl-3-O-(1-carboxyvinyl)-alpha-D-glucosamine 172502 C04631 2.89 676.0742
UDP-N-acetyl-D-galactosamine 4-sulfate 3082012 C04426 9.61 722.0041
UDP-N-acetylmuramoyl-L-alanyl-D-glutamate;UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-glutamate 449538 C00692 1.67 914.146
Uridine diphosphate glucuronic acid 17473 C00167 9.61 615.0015
Uridine triphosphate 6133 C00075 0.42 518.9425
Val-His-OH 2.02 361.1184
Vanillic acid 4-sulfate 382946 9.63 246.993
Withaperuvin C 14860927 1.22 521.2291
Yakuchinone A;Yakuchinone-A C20211 6.85 311.1673
METABOLITES_END
#END