#METABOLOMICS WORKBENCH lmishra_20240731_042133 DATATRACK_ID:5062 STUDY_ID:ST003378 ANALYSIS_ID:AN005533 PROJECT_ID:PR002095
VERSION 1
CREATED_ON August 6, 2024, 12:21 pm
#PROJECT
PR:PROJECT_TITLE Effects of Aldehydes on lipid metabolism in mice
PR:PROJECT_SUMMARY Obesity and fatty liver diseases-metabolic dysfunction-associated steatotic
PR:PROJECT_SUMMARY liver disease (MASLD and MASH) affect over a third of the global population and
PR:PROJECT_SUMMARY are exacerbated in individuals with reduced functional aldehyde dehydrogenase 2
PR:PROJECT_SUMMARY (ALDH2), observed in approximately 560 million people. Current treatment to
PR:PROJECT_SUMMARY prevent disease progression to cancer remains inadequate, requiring innovative
PR:PROJECT_SUMMARY approaches. We observe that Aldh2-/- and Aldh2-/-Sptbn1+/- mice develop
PR:PROJECT_SUMMARY phenotypes of human Metabolic Syndrome (MetS) and MASH with a striking
PR:PROJECT_SUMMARY accumulation of endogenous aldehydes such as 4-hydroxynonenal (4-HNE). While
PR:PROJECT_SUMMARY phospholipids are often modified by reactive aldehydes that accumulate in the
PR:PROJECT_SUMMARY absence of ALDH2, to understand the mechanisms for the differences in liver
PR:PROJECT_SUMMARY metabolism in ASKO mice, we analyzed liver metabolomics and lipidomics from mice
PR:PROJECT_SUMMARY models. Briefly, C57BL/6 mice (n=15) were from 3 groups (WT, Aldh2-/-(ko),
PR:PROJECT_SUMMARY Aldh2-/-Sptbn1+/-(double), n=5 per group) and fed normal chow diet for 10
PR:PROJECT_SUMMARY months. For quality control, 6 QC samples were also included in the analysis
PR:PROJECT_SUMMARY (total 21 samples). We observed that livers of Aldh2-/-Sptbn1+/- mice had
PR:PROJECT_SUMMARY substantially higher levels of all investigated phospholipids, including ≥
PR:PROJECT_SUMMARY 2-fold increase in 26% of phosphatidylethanolamine (PE) lipid types and ≥
PR:PROJECT_SUMMARY 2-fold increase in 32% of phosphatidylserine (PS) lipid types, compared to
PR:PROJECT_SUMMARY livers of WT mice. Similarly, increased abundances of TGs and diacylglycerides
PR:PROJECT_SUMMARY (DGs) lipid types were also observed in the livers of Aldh2-/-Sptbn1+/- mice.
PR:PROJECT_SUMMARY These results demonstrated that Aldehydes altered lipid metabolism which may be
PR:PROJECT_SUMMARY implicated in the progression of liver MetS, MASLD/MASH in Aldh2-/-Sptbn1+/-
PR:PROJECT_SUMMARY mice.
PR:INSTITUTE Northwell health
PR:LAST_NAME Mishra
PR:FIRST_NAME Lopa
PR:ADDRESS 350 Community Drive, Manhasset, NY, 11030, USA
PR:EMAIL lopamishra2@gmail.com
PR:PHONE 516-562-1307
#STUDY
ST:STUDY_TITLE Effects of Aldehydes on lipid metabolism in mice
ST:STUDY_SUMMARY Obesity and fatty liver diseases-metabolic dysfunction-associated steatotic
ST:STUDY_SUMMARY liver disease (MASLD and MASH) affect over a third of the global population and
ST:STUDY_SUMMARY are exacerbated in individuals with reduced functional aldehyde dehydrogenase 2
ST:STUDY_SUMMARY (ALDH2), observed in approximately 560 million people. Current treatment to
ST:STUDY_SUMMARY prevent disease progression to cancer remains inadequate, requiring innovative
ST:STUDY_SUMMARY approaches. We observe that Aldh2-/- and Aldh2-/-Sptbn1+/- mice develop
ST:STUDY_SUMMARY phenotypes of human Metabolic Syndrome (MetS) and MASH with a striking
ST:STUDY_SUMMARY accumulation of endogenous aldehydes such as 4-hydroxynonenal (4-HNE). While
ST:STUDY_SUMMARY phospholipids are often modified by reactive aldehydes that accumulate in the
ST:STUDY_SUMMARY absence of ALDH2, to understand the mechanisms for the differences in liver
ST:STUDY_SUMMARY metabolism in ASKO mice, we analyzed liver metabolomics and lipidomics from mice
ST:STUDY_SUMMARY models. Briefly, C57BL/6 mice (n=15) were from 3 groups (WT, Aldh2-/-(ko),
ST:STUDY_SUMMARY Aldh2-/-Sptbn1+/-(double), n=5 per group) and fed normal chow diet for 10
ST:STUDY_SUMMARY months. For quality control, 6 QC samples were also included in the analysis
ST:STUDY_SUMMARY (total 21 samples). We observed that livers of Aldh2-/-Sptbn1+/- mice had
ST:STUDY_SUMMARY substantially higher levels of all investigated phospholipids, including ≥
ST:STUDY_SUMMARY 2-fold increase in 26% of phosphatidylethanolamine (PE) lipid types and ≥
ST:STUDY_SUMMARY 2-fold increase in 32% of phosphatidylserine (PS) lipid types, compared to
ST:STUDY_SUMMARY livers of WT mice. Similarly, increased abundances of TGs and diacylglycerides
ST:STUDY_SUMMARY (DGs) lipid types were also observed in the livers of Aldh2-/-Sptbn1+/- mice.
ST:STUDY_SUMMARY These results demonstrated that Aldehydes altered lipid metabolism which may be
ST:STUDY_SUMMARY implicated in the progression of liver MetS, MASLD/MASH in Aldh2-/-Sptbn1+/-
ST:STUDY_SUMMARY mice.
ST:INSTITUTE Feinstein Institutes for Medical Research
ST:LAST_NAME Lopa
ST:FIRST_NAME Mishra
ST:ADDRESS 350 Community Drive, Mahasset, NY, 11030
ST:EMAIL lopamishra2@gmail.com
ST:PHONE 516-562-1307
#SUBJECT
SU:SUBJECT_TYPE Mammal
SU:SUBJECT_SPECIES Mus musculus
SU:TAXONOMY_ID 10090
#SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS QC S1 Genotype:- | Sample source:- protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_0501.CDF
SUBJECT_SAMPLE_FACTORS QC.1 S2 Genotype:- | Sample source:- protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_0601.CDF
SUBJECT_SAMPLE_FACTORS 1_2_wt2_p1 S3 Genotype:Wild-type | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_0701.CDF
SUBJECT_SAMPLE_FACTORS 2_7_ko2_p1 S4 Genotype:Aldh2-knockout | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_0801.CDF
SUBJECT_SAMPLE_FACTORS 3_5_wt1_p1 S5 Genotype:Wild-type | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_0901.CDF
SUBJECT_SAMPLE_FACTORS 4_14_double4_p1 S6 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_1001.CDF
SUBJECT_SAMPLE_FACTORS 5_6_ko1_p1 S7 Genotype:Aldh2-knockout | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_1101.CDF
SUBJECT_SAMPLE_FACTORS QC.2 S8 Genotype:- | Sample source:- protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_1201.CDF
SUBJECT_SAMPLE_FACTORS 6_4_wt4_p1 S9 Genotype:Wild-type | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_1301.CDF
SUBJECT_SAMPLE_FACTORS 7_12_double2_p1 S10 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_1401.CDF
SUBJECT_SAMPLE_FACTORS 8_8_ko3_p1 S11 Genotype:Aldh2-knockout | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_1501.CDF
SUBJECT_SAMPLE_FACTORS 9_10_ko5_p1 S12 Genotype:Aldh2-knockout | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_1601.CDF
SUBJECT_SAMPLE_FACTORS 10_9_ko4_p1 S13 Genotype:Aldh2-knockout | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_1701.CDF
SUBJECT_SAMPLE_FACTORS QC.3 S14 Genotype:- | Sample source:- protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_1801.CDF
SUBJECT_SAMPLE_FACTORS 11_1_wt1_p1 S15 Genotype:Wild-type | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_1901.CDF
SUBJECT_SAMPLE_FACTORS 12_11_double1_p1 S16 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_2001.CDF
SUBJECT_SAMPLE_FACTORS 13_13_double3_p1 S17 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_2101.CDF
SUBJECT_SAMPLE_FACTORS 14_15_double5_p1 S18 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_2201.CDF
SUBJECT_SAMPLE_FACTORS 15_3_wt3_p1 S19 Genotype:Wild-type | Sample source:Liver protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_2301.CDF
SUBJECT_SAMPLE_FACTORS QC.4 S20 Genotype:- | Sample source:- protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_2401.CDF
SUBJECT_SAMPLE_FACTORS QC.5 S21 Genotype:- | Sample source:- protocol=Lipidomics_NEG; tof_mode=11_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190503_rao_liver_lipidomics_NEG_2501.CDF
SUBJECT_SAMPLE_FACTORS QC S22 Genotype:- | Sample source:- protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_0501.CDF
SUBJECT_SAMPLE_FACTORS QC.1 S23 Genotype:- | Sample source:- protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_0601.CDF
SUBJECT_SAMPLE_FACTORS 1_2_wt2_p1 S24 Genotype:Wild-type | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_0701.CDF
SUBJECT_SAMPLE_FACTORS 2_7_ko2_p1 S25 Genotype:Aldh2-knockout | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_0801.CDF
SUBJECT_SAMPLE_FACTORS 3_5_wt1_p1 S26 Genotype:Wild-type | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_0901.CDF
SUBJECT_SAMPLE_FACTORS 4_14_double4_p1 S27 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_1001.CDF
SUBJECT_SAMPLE_FACTORS 5_6_ko1_p1 S28 Genotype:Aldh2-knockout | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_1101.CDF
SUBJECT_SAMPLE_FACTORS QC.2 S29 Genotype:- | Sample source:- protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_1201.CDF
SUBJECT_SAMPLE_FACTORS 6_4_wt4_p1 S30 Genotype:Wild-type | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_1301.CDF
SUBJECT_SAMPLE_FACTORS 7_12_double2_p1 S31 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_1401.CDF
SUBJECT_SAMPLE_FACTORS 8_8_ko3_p1 S32 Genotype:Aldh2-knockout | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_1501.CDF
SUBJECT_SAMPLE_FACTORS 9_10_ko5_p1 S33 Genotype:Aldh2-knockout | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_1601.CDF
SUBJECT_SAMPLE_FACTORS 10_9_ko4_p1 S34 Genotype:Aldh2-knockout | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_1701.CDF
SUBJECT_SAMPLE_FACTORS QC.3 S35 Genotype:- | Sample source:- protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_1801.CDF
SUBJECT_SAMPLE_FACTORS 11_1_wt1_p1 S36 Genotype:Wild-type | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_1901.CDF
SUBJECT_SAMPLE_FACTORS 12_11_double1_p1 S37 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_2001.CDF
SUBJECT_SAMPLE_FACTORS 13_13_double3_p1 S38 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_2101.CDF
SUBJECT_SAMPLE_FACTORS 14_15_double5_p1 S39 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_2201.CDF
SUBJECT_SAMPLE_FACTORS 15_3_wt3_p1 S40 Genotype:Wild-type | Sample source:Liver protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_2301.CDF
SUBJECT_SAMPLE_FACTORS QC.4 S41 Genotype:- | Sample source:- protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_2401.CDF
SUBJECT_SAMPLE_FACTORS QC.5 S42 Genotype:- | Sample source:- protocol=Lipidomics_POS; tof_mode=11_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190502_rao_liver_lipidomics_POS_2501.CDF
SUBJECT_SAMPLE_FACTORS QC S43 Genotype:- | Sample source:- protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_0501.CDF
SUBJECT_SAMPLE_FACTORS QC.1 S44 Genotype:- | Sample source:- protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_0601.CDF
SUBJECT_SAMPLE_FACTORS 1_2_wt2_p1 S45 Genotype:Wild-type | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_0701.CDF
SUBJECT_SAMPLE_FACTORS 2_7_ko2_p1 S46 Genotype:Aldh2-knockout | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_0801.CDF
SUBJECT_SAMPLE_FACTORS 3_5_wt1_p1 S47 Genotype:Wild-type | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_0901.CDF
SUBJECT_SAMPLE_FACTORS 4_14_double4_p1 S48 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_1001.CDF
SUBJECT_SAMPLE_FACTORS 5_6_ko1_p1 S49 Genotype:Aldh2-knockout | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_1101.CDF
SUBJECT_SAMPLE_FACTORS QC.2 S50 Genotype:- | Sample source:- protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_1201.CDF
SUBJECT_SAMPLE_FACTORS 6_4_wt4_p1 S51 Genotype:Wild-type | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_1301.CDF
SUBJECT_SAMPLE_FACTORS 7_12_double2_p1 S52 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_1401.CDF
SUBJECT_SAMPLE_FACTORS 8_8_ko3_p1 S53 Genotype:Aldh2-knockout | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_1501.CDF
SUBJECT_SAMPLE_FACTORS 9_10_ko5_p1 S54 Genotype:Aldh2-knockout | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_1601.CDF
SUBJECT_SAMPLE_FACTORS 10_9_ko4_p1 S55 Genotype:Aldh2-knockout | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_1701.CDF
SUBJECT_SAMPLE_FACTORS QC.3 S56 Genotype:- | Sample source:- protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_1801.CDF
SUBJECT_SAMPLE_FACTORS 11_1_wt1_p1 S57 Genotype:Wild-type | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_1901.CDF
SUBJECT_SAMPLE_FACTORS 12_11_double1_p1 S58 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_2001.CDF
SUBJECT_SAMPLE_FACTORS 13_13_double3_p1 S59 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_2101.CDF
SUBJECT_SAMPLE_FACTORS 14_15_double5_p1 S60 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_2201.CDF
SUBJECT_SAMPLE_FACTORS 15_3_wt3_p1 S61 Genotype:Wild-type | Sample source:Liver protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_2301.CDF
SUBJECT_SAMPLE_FACTORS QC.4 S62 Genotype:- | Sample source:- protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_2401.CDF
SUBJECT_SAMPLE_FACTORS QC.5 S63 Genotype:- | Sample source:- protocol=Metabolomics_NEG; tof_mode=13_TOFMS_NEG; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_NEG_2501.CDF
SUBJECT_SAMPLE_FACTORS QC S64 Genotype:- | Sample source:- protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_0501.CDF
SUBJECT_SAMPLE_FACTORS QC.1 S65 Genotype:- | Sample source:- protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_0601.CDF
SUBJECT_SAMPLE_FACTORS 1_2_wt2_p1 S66 Genotype:Wild-type | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_0701.CDF
SUBJECT_SAMPLE_FACTORS 2_7_ko2_p1 S67 Genotype:Aldh2-knockout | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_0801.CDF
SUBJECT_SAMPLE_FACTORS 3_5_wt1_p1 S68 Genotype:Wild-type | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_0901.CDF
SUBJECT_SAMPLE_FACTORS 4_14_double4_p1 S69 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_1001.CDF
SUBJECT_SAMPLE_FACTORS 5_6_ko1_p1 S70 Genotype:Aldh2-knockout | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_1101.CDF
SUBJECT_SAMPLE_FACTORS QC.2 S71 Genotype:- | Sample source:- protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_1201.CDF
SUBJECT_SAMPLE_FACTORS 6_4_wt4_p1 S72 Genotype:Wild-type | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_1301.CDF
SUBJECT_SAMPLE_FACTORS 7_12_double2_p1 S73 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_1401.CDF
SUBJECT_SAMPLE_FACTORS 8_8_ko3_p1 S74 Genotype:Aldh2-knockout | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_1501.CDF
SUBJECT_SAMPLE_FACTORS 9_10_ko5_p1 S75 Genotype:Aldh2-knockout | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_1601.CDF
SUBJECT_SAMPLE_FACTORS 10_9_ko4_p1 S76 Genotype:Aldh2-knockout | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_1701.CDF
SUBJECT_SAMPLE_FACTORS QC.3 S77 Genotype:- | Sample source:- protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_1801.CDF
SUBJECT_SAMPLE_FACTORS 11_1_wt1_p1 S78 Genotype:Wild-type | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_1901.CDF
SUBJECT_SAMPLE_FACTORS 12_11_double1_p1 S79 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_2001.CDF
SUBJECT_SAMPLE_FACTORS 13_13_double3_p1 S80 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_2101.CDF
SUBJECT_SAMPLE_FACTORS 14_15_double5_p1 S81 Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_2201.CDF
SUBJECT_SAMPLE_FACTORS 15_3_wt3_p1 S82 Genotype:Wild-type | Sample source:Liver protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_2301.CDF
SUBJECT_SAMPLE_FACTORS QC.4 S83 Genotype:- | Sample source:- protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_2401.CDF
SUBJECT_SAMPLE_FACTORS QC.5 S84 Genotype:- | Sample source:- protocol=Metabolomics_POS; tof_mode=13_TOFMS_POS; RAW_FILE_NAME(Raw file_name)=20190508_rao_liver_metabolomics_POS_2501.CDF
#COLLECTION
CO:COLLECTION_SUMMARY C57BL/6 mice (n=15) were from 3 groups (WT, Aldh2-/-(ko),
CO:COLLECTION_SUMMARY Aldh2-/-Sptbn1+/-(double), n=5 per group) and fed normal chow diet for 10
CO:COLLECTION_SUMMARY months. Mice were euthanized and biospecimens were collected at the study
CO:COLLECTION_SUMMARY endpoints. For quality control, 6 QC samples were also included in the analysis
CO:COLLECTION_SUMMARY (total 21 samples).
CO:SAMPLE_TYPE Liver
#TREATMENT
TR:TREATMENT_SUMMARY No treatment. Mice from different genotypes (WT, Aldh2-/-, Aldh2-/-Sptbn1+/-)
TR:TREATMENT_SUMMARY were fed on normal chow diet for 10 months.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY Add 150 μL of chilled Water/Methanol/isopropyl alcohol (IPA) (35:25:40)
SP:SAMPLEPREP_SUMMARY containing the internal standards (Add 10 μL of Debrisoquine (1 mg/mL in ddH2O)
SP:SAMPLEPREP_SUMMARY and add 50 μL of 4-NBA (1 mg/mL in methanol) to 10 mL of 35% Water, 25%
SP:SAMPLEPREP_SUMMARY Methanol, 40% IPA) to the tissue (not more than 5mg of tissue). Homogenize
SP:SAMPLEPREP_SUMMARY samples on ice Add 150 ACN to the Homogenized samples. Vortex and keep it at -20
SP:SAMPLEPREP_SUMMARY °C for 20-30 minutes. Centrifuge samples at 14000 rpm for 15 min at 4 °C.
SP:SAMPLEPREP_SUMMARY Transfer Supernatant to MS sample vial (GLASS), cap, and run. Keep pellet for
SP:SAMPLEPREP_SUMMARY protein analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY For lipidomics
CH:CHROMATOGRAPHY_TYPE Reversed phase
CH:INSTRUMENT_NAME Waters Acquity
CH:COLUMN_NAME ACQUITY UPLC CSH C18 (2.1 x 50mm, 1.7um)
CH:SOLVENT_A 50% acetonitrile/50% water; 0.1% formic acid
CH:SOLVENT_B 90% isopropyl alcohol (IPA) /10% acetonitrile; 0.1% formic acid
CH:FLOW_GRADIENT 0-0.5 min with 60% (A)+40%(B), 0.5-8.5 min 100% (B), 8.5-11 min 60% (A)+40%(B)
CH:FLOW_RATE 0.5 mL/min
CH:COLUMN_TEMPERATURE 65
#ANALYSIS
AN:ANALYSIS_TYPE MS
#MS
MS:INSTRUMENT_NAME Waters Xevo-TQ-S
MS:INSTRUMENT_TYPE QTOF
MS:MS_TYPE ESI
MS:ION_MODE NEGATIVE
MS:MS_COMMENTS The column eluent was introduced directly into the mass spectrometer by
MS:MS_COMMENTS electrospray. Mass spectrometry was performed on a quadrupole-time-of-flight
MS:MS_COMMENTS mass spectrometer operating in either negative or positive electrospray
MS:MS_COMMENTS ionization. Positive mode has a capillary voltage of 3.0 kV, a sampling cone
MS:MS_COMMENTS voltage of 30 V, and a source offset of 80 V. Negative mode has a capillary
MS:MS_COMMENTS voltage of 2.75 kV, a sampling cone voltage of 20 V, and a source offset of 80
MS:MS_COMMENTS V. The de-solvation gas flow was 600 L/hr. and the temperature was set to 500
MS:MS_COMMENTS ⁰C. The cone gas flow was 25 L/h, and the source temperature was 100 ⁰C. The
MS:MS_COMMENTS data were acquired in the Sensitivity and MS Mode with a scan time of 0.1
MS:MS_COMMENTS seconds, and inter-scan delay at 0.08 seconds. Accurate mass was maintained by
MS:MS_COMMENTS infusing Leucine Enkephalin (556.2771 m/z) in 50% aqueous acetonitrile (1.0
MS:MS_COMMENTS ng/mL ) at a rate of 10 μL/min via the lock-spray interface every 10 seconds.
MS:MS_COMMENTS Data were acquired in centroid mode from 50 to 1200 m/z mass range for TOF-MS
MS:MS_COMMENTS scanning. Pooled sample injections at the beginning and end of the run (one pool
MS:MS_COMMENTS was created by mixing a set aliquot from all samples) were used as quality
MS:MS_COMMENTS controls (QCs) to assess inconsistencies that are particularly evident in large
MS:MS_COMMENTS batch acquisitions in terms of retention time drifts and variation in ion
MS:MS_COMMENTS intensity over time. Peak picking from the Waters raw data was done using an
MS:MS_COMMENTS R-based implementation of XCMS with parameter optimization using the
MS:MS_COMMENTS Isotopologue Parameter Optimization (IPO) package. Intensity values were
MS:MS_COMMENTS standardized to internal standards and protein quantification (per Bradford
MS:MS_COMMENTS assay) for each sample. Data integrity check, normalization, univariate analysis
MS:MS_COMMENTS and principal component analysis (PCA) was completed.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS Normalized peak intensity
MS_METABOLITE_DATA_START
Samples S1 S2 S8 S14 S20 S21 S3 S4 S5 S6 S7 S9 S10 S11 S12 S13 S15 S16 S17 S18 S19
Factors Genotype:- | Sample source:- Genotype:- | Sample source:- Genotype:- | Sample source:- Genotype:- | Sample source:- Genotype:- | Sample source:- Genotype:- | Sample source:- Genotype:Wild-type | Sample source:Liver Genotype:Aldh2-knockout | Sample source:Liver Genotype:Wild-type | Sample source:Liver Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver Genotype:Aldh2-knockout | Sample source:Liver Genotype:Wild-type | Sample source:Liver Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver Genotype:Aldh2-knockout | Sample source:Liver Genotype:Aldh2-knockout | Sample source:Liver Genotype:Aldh2-knockout | Sample source:Liver Genotype:Wild-type | Sample source:Liver Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver Genotype:Aldh2-/-Sptbn1+/- | Sample source:Liver Genotype:Wild-type | Sample source:Liver
Taurolithocholic acid 3-glucuronide 1.546581446 1.470551681 1.432654587 1.424750647 1.407171152 1.381707973 0.09599659 0.132738359 0.106119291 0.254655063 0.181021655 0.114899368 0.220179048 0.17628268 0.175192409 0.189397376 0.227027948 0.466988933 0.387426131 0.144999177 0.119286052
LysoPC(22:1(13Z)) 0.166847202 0.194206326 0.178892203 0.166717407 0.161506531 0.152396567 0.009638776 0.016066279 0.012584248 0.023991847 0.018598271 0.014773605 0.025711308 0.02103548 0.029809463 0.023313853 0.035151523 0.060572492 0.051206632 0.024196407 0.014012043
PI(19:1(9Z)/0:0) 1.499771314 1.541849843 1.453081799 1.297270706 1.369057579 1.476726286 0.053957461 0.109167038 0.073388762 0.2213459 0.175803414 0.084491607 0.301231613 0.174213752 0.232428461 0.204661629 0.196048389 0.55326599 0.464921932 0.071391361 0.127560522
DHAP(6:0) 2.962220574 2.958039902 2.816573941 2.586751231 2.629836548 2.570169567 0.25686028 0.320851068 0.257102375 0.311168329 0.281052027 0.219843309 0.630841095 0.265405751 0.282619937 0.387169144 0.463150097 1.119146166 0.657087508 0.286467852 0.205173458
"PI(20:3(8Z,11Z,14Z)/0:0)" 23.27257004 23.52992021 22.1721021 20.73487558 21.13832687 22.22486624 0.98890098 1.75486152 1.297785537 3.322624714 2.834071699 1.833444507 4.831301817 2.84247769 3.198498719 2.751156615 3.710005902 8.259700985 7.125422948 1.677866368 2.002883471
Thr Gly Gly 0.356945846 0.355732335 0.327250509 0.292920081 0.31921628 0.315690886 0.030732177 0.037760117 0.032885491 0.035984109 0.036061309 0.026712545 0.076328011 0.030706389 0.036813512 0.0465251 0.056309827 0.137806997 0.077399789 0.036300225 0.025685226
Trp Trp Trp 0.076707231 0.095365619 0.089766739 0.063466643 0.064883705 0.06688868 0.004278711 0.005223495 0.003104318 0.008484798 0.008308882 0.006053875 0.008620197 0.010828457 0.006252653 0.007089251 0.011352359 0.047892281 0.016495408 0.006547022 0.004364176
Ganglioside GA2 (d18:1/18:0) 10.86940213 11.13009311 10.68094692 10.0157129 10.11309501 10.22128856 0.509114834 0.989900642 0.632685295 1.949491323 1.112403258 1.211665859 1.722097142 1.482276643 1.679987674 1.820442762 1.372276086 2.755832569 3.046693553 1.358776376 0.788433494
"TG(20:5(5Z,8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 0.336099672 0.364013094 0.328518262 0.330681594 0.318098705 0.3627408 0.015864307 0.029021832 0.018304793 0.059589981 0.039176587 0.03531794 0.053044574 0.045104497 0.057408429 0.062879797 0.048531993 0.089327823 0.114349079 0.038061739 0.028510538
Gulonic acid 8.645549318 8.582749211 7.856202997 7.126912836 7.293108918 7.355209442 0.54249216 0.727644249 0.542539602 1.408380472 0.750982464 0.904324417 1.258586311 0.81731192 0.872481802 0.81841174 2.443917686 1.645267902 1.637348516 1.115389687 0.487941493
Tyr Trp Arg 0.495626694 0.460068496 0.441449266 0.388696989 0.397114859 0.380859478 0.032979186 0.036768311 0.034066096 0.092226618 0.070043585 0.037642585 0.074696853 0.034897646 0.041744831 0.077489373 0.074750675 0.111767913 0.121935749 0.054704135 0.028725853
"MG(0:0/20:4(5Z,8Z,11Z,14Z)/0:0)" 0.019524186 0.032591051 0.011063046 0.021419377 0.02817501 0.027292745 0.00224101 0.001014048 0.002202938 0.003831743 0.001650682 0.002200148 0.003563684 0.001441235 0.003257231 0.00132008 0.005151155 0.004784438 0.004924017 0.002804964 0.001877421
Cyclolinopeptide A 0.678184106 0.712395981 0.700284593 0.647819289 0.634717142 0.549848311 0.044980396 0.04553881 0.052388396 0.12250841 0.069026279 0.061670202 0.107801549 0.083166314 0.092302462 0.079990833 0.095935644 0.217481354 0.154290896 0.085807225 0.042172428
Isorhamnetin 1.2373025 1.280819707 1.18689069 1.093167319 1.147052763 1.153709742 0.074489792 0.091561644 0.102629269 0.261758254 0.100276327 0.162666308 0.293482484 0.125736046 0.12022707 0.133699995 0.176759293 0.278802318 0.205375672 0.183921641 0.078791872
"CL(8:0/8:0/11:0/18:2(9Z,11Z))" 0.309401218 0.350169921 0.289959061 0.299625384 0.258863697 0.314431655 0.019611179 0.026457131 0.019583832 0.069617738 0.031634659 0.034542451 0.044210176 0.043739635 0.046223757 0.0456508 0.041192156 0.056789302 0.083739566 0.040235094 0.019561809
CL(8:0/8:0/12:0/12:0) 0.487058309 0.515570009 0.503912643 0.484813455 0.479783992 0.454460344 0.044037745 0.034614406 0.041254671 0.094707266 0.052036293 0.060869249 0.068914177 0.063643744 0.054542346 0.056327636 0.070898484 0.11913824 0.111040253 0.071343457 0.039127585
Fructosamine 0.392390343 0.408564176 0.386389604 0.355127458 0.356818025 0.354113802 0.032521829 0.042701595 0.029147838 0.091855913 0.037430977 0.040830281 0.080105858 0.038284641 0.029791288 0.053905883 0.079508594 0.130117378 0.089119291 0.04778901 0.014299487
"PA(22:2(13Z,16Z)/18:0)" 27.0888536 29.10350719 27.19884741 25.99957144 25.75412542 25.98367851 1.247110358 2.50192651 1.564107463 5.00013752 3.115281956 2.591924773 2.392611804 2.309408485 1.979306463 3.005532721 2.773636912 4.672074368 3.521515383 4.025454277 1.253009117
PC(15:0/0:0)[S] 33.44427227 33.83862969 32.06154331 30.18869977 31.06995432 28.40361951 2.560353313 2.470516421 2.739166403 5.742473655 3.291741016 3.834534762 4.951327507 4.190994958 4.199562591 3.615283681 5.003431672 9.886322691 7.172443687 4.216667081 2.472620392
Dihyroxy-1H-indole glucuronide I 0.258877821 0.262594507 0.248152131 0.237331149 0.24546393 0.278659059 0.013925225 0.025221273 0.020785461 0.038592344 0.020650094 0.036362634 0.056176116 0.029357688 0.033515043 0.027928674 0.048406853 0.067000634 0.048396382 0.039475573 0.01682183
Tumonoic Acid H 1.651258719 1.68181268 1.642362388 1.489528809 1.502587882 1.394761691 0.126802223 0.122191253 0.139377889 0.285364508 0.168199607 0.182520878 0.253155593 0.209969884 0.205117199 0.18073425 0.254696283 0.535379649 0.343819821 0.206119348 0.121339441
PC(O-18:1(9E)/0:0)[S] 5.063276768 5.046739048 4.941931734 4.576314151 4.680718999 4.23871228 0.404543469 0.382392494 0.431749544 0.886799886 0.490149513 0.613813815 0.741601591 0.636229486 0.611570986 0.537738414 0.758265405 1.459901014 1.021309794 0.647533026 0.36503815
PC(O-15:0/2:0)[U] 27.31661596 27.28587493 25.89713145 23.88988984 24.22063355 24.67389028 1.66111988 2.378006176 1.903507832 4.532852371 2.643604276 3.376890748 3.901668053 3.483360818 3.472996435 3.63258736 3.743475438 7.096762985 6.462880344 3.295529734 1.984861939
CL(8:0/10:0/12:0/12:0) 0.191977713 0.173763808 0.187653932 0.165670361 0.173340328 0.159053987 0.011663 0.012449454 0.014760002 0.026683213 0.019401145 0.016875751 0.025047069 0.022221275 0.023623933 0.021871331 0.035021139 0.056336362 0.038151789 0.021123879 0.013885268
Prostaglandin E2-PEG11-biotin 1.910112476 1.930504762 1.87027173 1.784665458 1.756587206 1.651231332 0.187380944 0.154372519 0.163314264 0.369403127 0.171202346 0.237386274 0.258749799 0.24374924 0.20223406 0.194613724 0.261325783 0.510548444 0.330711086 0.280568567 0.126196638
Pantetheine 4'-phosphate 5.162635263 5.089589027 4.747556736 4.453233199 4.472953632 4.612978055 0.152969652 0.337016998 0.445920792 0.992624384 0.458463305 0.29637341 0.871554764 0.649893905 0.469060959 0.404507219 0.832551267 0.945131038 1.158326469 0.560803492 0.505707435
"PS(20:2(11Z,14Z)/0:0)" 6.211576498 6.399886566 6.080933816 5.65461191 5.714511731 6.137840264 0.664887451 0.503059176 0.459902543 1.253648405 0.679820068 0.694790785 0.741477965 0.907066672 0.749728103 0.787990766 0.838312669 1.262150056 1.468235405 0.853539588 0.428546694
N-Acetyl-8-O-methyl-Neuraminic acid 0.71837839 0.691885116 0.641947882 0.622861846 0.618468369 0.624669063 0.020230607 0.044302418 0.05991134 0.130650235 0.059075472 0.042432933 0.121884311 0.090901617 0.065311587 0.053476119 0.1112563 0.133812927 0.151832606 0.076265434 0.068992127
gamma-Glutamyl-Se-methylselenocysteine;5-L-Glutamyl-Se-methylselenocysteine 1.939226049 2.287695466 2.08323523 1.960911108 1.777710636 1.844176745 0.156430838 0.204865893 0.16059329 0.375309462 0.182311369 0.248101826 0.27294311 0.223732499 0.219442129 0.186710555 0.253240497 0.603235273 0.446409177 0.260132968 0.152705522
"PE(22:5(4Z,7Z,10Z,13Z,16Z)/20:1(11Z))" 4.436299565 4.730758526 4.406812695 4.17029741 4.005095083 3.995481324 0.250325748 0.476359478 0.318911228 0.837143134 0.386893398 0.63390817 0.584615124 0.511433843 0.406144852 0.473959265 0.538450898 1.180464945 1.002128462 0.646514615 0.294962462
CL(8:0/10:0/13:0/13:0) 0.273387853 0.299253066 0.253958009 0.277212917 0.264977182 0.311106677 0.01980769 0.022028631 0.017609656 0.0648071 0.033693254 0.033613374 0.04039094 0.048871342 0.046704237 0.056820535 0.03529262 0.057467122 0.09625327 0.033684726 0.021834147
PC(O-18:0/O-2:1(1E)) 5.394763362 5.481722186 5.231578364 4.851878926 4.911580984 4.882866195 0.342462284 0.479027348 0.392775527 0.90450427 0.53378122 0.692188892 0.766625221 0.699140169 0.694203756 0.704732289 0.758823901 1.461751757 1.245029835 0.659187763 0.400755218
"PI(19:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))" 0.14093452 0.179322688 0.145071472 0.167068016 0.159842958 0.158501465 0.014004709 0.013571756 0.017612165 0.031883703 0.016411995 0.018742761 0.022125295 0.020254725 0.017655322 0.01758919 0.029127435 0.039836678 0.035227924 0.020960236 0.010292218
PG(22:1(11Z)/0:0) 9.175980145 9.539144156 8.903428422 8.298314748 8.357147166 8.765530731 0.777078772 0.870563824 0.732993237 1.790628732 0.997848391 1.283923973 1.439367177 1.269905599 1.195769539 1.011043969 1.377349944 1.569493253 2.071832898 1.119727574 0.711376194
PI(18:0/0:0) 139.8454654 140.8517159 133.7506303 125.4365808 126.937983 131.4005094 11.54538568 13.02225995 10.92919676 26.82926822 14.81630265 19.2385525 21.67301739 19.5193599 18.04459289 15.59967619 20.5557882 22.86733316 31.31845892 16.88033872 10.86402684
enantio-PAF C-16 1.050776494 1.003928981 0.979349026 0.908489374 0.930823207 0.949274846 0.067653127 0.08914762 0.076627183 0.176600402 0.096245508 0.138464071 0.153241126 0.133845494 0.123660097 0.12397945 0.14351458 0.282223048 0.225731285 0.123023513 0.071559001
PS(21:0/0:0) 1.574430394 1.644544414 1.524180551 1.392177936 1.423462273 1.537379001 0.131725982 0.149746782 0.125912633 0.30402297 0.17312042 0.219140857 0.242939894 0.218875374 0.208794067 0.17502173 0.240801138 0.267400643 0.358774543 0.187401563 0.121399962
Galß1-4GlcNAcß-Sp 1.434463773 1.413273311 1.283790337 1.285740696 1.217064518 1.228303214 0.157001183 0.141065998 0.128802387 0.262519762 0.084429607 0.122782897 0.23333042 0.108172434 0.183790647 0.101775197 0.19670852 0.557529767 0.382100097 0.200136644 0.051354016
"PI(18:4(6Z,9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z))" 0.999493757 1.131960883 0.987717285 1.071981442 1.016524385 0.97978018 0.088813984 0.063675786 0.068779653 0.247512538 0.111086191 0.141233298 0.144293877 0.145092504 0.141099371 0.109176844 0.158998691 0.238517421 0.253991382 0.124051726 0.073192736
Asn-Asp-OH 1.075126143 1.089302462 1.02771191 0.814074954 0.840192259 0.797351765 0.061723478 0.105912067 0.10852453 0.193962635 0.082702614 0.120832022 0.147011714 0.114551432 0.08769586 0.08338607 0.138281705 0.16911025 0.163012752 0.119028696 0.067350525
Gangleoidin Acetate 2.282289844 2.872130727 2.968603953 2.63926164 2.26619052 2.677671439 0.19492954 0.223071689 0.25055265 0.473509552 0.277049465 0.29896124 0.378161835 0.294477419 0.303093794 0.241707966 0.397765878 0.868751078 0.493476826 0.325202709 0.20353552
"PS(DiMe(13,5)/DiMe(11,3))" 0.488260284 0.535734478 0.505273054 0.484984434 0.437133925 0.414586171 0.043995916 0.037731197 0.044905811 0.098227848 0.037751201 0.047554004 0.072682316 0.047890135 0.051553816 0.039918899 0.060378937 0.168808286 0.095866127 0.054923968 0.038835127
"LysoPE(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z))" 7.509284883 7.60654491 7.167195925 6.865118949 7.059878099 6.633065024 0.422554236 0.624718274 0.481238617 1.15202919 1.069750845 0.902314728 1.034273945 1.042609913 0.814611965 0.97695734 1.375370602 1.970953281 1.7448222 0.833980651 0.589820826
PA(20:0/a-17:0) 0.156315276 0.120135033 0.110824135 0.119351682 0.122854492 0.095207059 0.013551435 0.012988122 0.012129152 0.033802947 0.015295334 0.022339055 0.020039566 0.020380335 0.015604103 0.011961195 0.022854616 0.042662874 0.028868423 0.027600571 0.007070653
Retinoyl b-glucuronide 0.694403504 0.761888191 0.66795096 0.613954029 0.615793559 0.633111591 0.040621906 0.046899257 0.049148944 0.097412711 0.07867967 0.076818245 0.101853321 0.096007499 0.118437113 0.106510644 0.09077133 0.206553483 0.199550009 0.074997779 0.04693444
"(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" 1.454145577 1.488566605 1.478423678 1.361488585 1.377177586 1.308634137 0.117846454 0.13200862 0.125386124 0.258044874 0.13538737 0.20873646 0.243004174 0.180746556 0.179427226 0.136677084 0.228803057 0.348668436 0.308666261 0.170788328 0.125753504
"PS(20:2(11Z,14Z)/21:0)" 20.7567634 22.44316584 20.71354325 19.72315812 19.52676845 19.47212925 1.296671552 2.372981955 1.738401616 4.201860994 2.093811232 2.541816259 2.619588625 2.484292544 2.537985763 2.286842381 2.826090688 6.553962653 4.714928118 2.544938624 1.560960985
D-Xylose-5-phosphate 0.531029076 0.54963333 0.482164497 0.432985629 0.467803991 0.427758557 0.045509829 0.043929967 0.046955631 0.086761167 0.047748639 0.071748648 0.079755313 0.064402322 0.056841075 0.047746166 0.073497287 0.132231928 0.09567811 0.064891792 0.036548052
PG(P-20:0/13:0) 0.198466356 0.198455406 0.174098372 0.169210028 0.164464563 0.175167835 0.015767155 0.017434188 0.014168499 0.028631405 0.018367903 0.026392169 0.030057719 0.022728604 0.021412917 0.017323144 0.031219052 0.05496253 0.040877612 0.024296758 0.013519389
UDP-6-sulfoquinovose 2.383614584 2.792330989 2.682582375 1.994880532 2.350549145 2.372882556 0.175806427 0.210889167 0.213799942 0.35989259 0.239529399 0.299742234 0.34770372 0.254664989 0.32938698 0.208227246 0.323209945 0.71736237 0.459008308 0.307203597 0.1870133
"PG(18:3(6Z,9Z,12Z)/22:0)" 0.434051305 0.381174224 0.472195321 0.423143456 0.432461394 0.311607148 0.029635168 0.045461128 0.029984361 0.091828 0.050518633 0.07475003 0.056403208 0.053233226 0.053164312 0.050176081 0.078122435 0.102708713 0.123152545 0.076556554 0.030735388
Oxalosuccinic acid 0.576603228 0.717008472 0.655125281 0.601381717 0.583363226 0.578054342 0.054126652 0.058036297 0.058061828 0.107962496 0.073431104 0.087306328 0.097484253 0.086122061 0.076792738 0.056804669 0.108019685 0.199758072 0.121382334 0.08649425 0.051670996
PS(15:0/22:1(13Z)) 53.75717003 58.05177678 53.3260742 50.76148395 50.22084633 50.43026185 4.038687453 4.211856151 4.806647681 8.286845475 4.852624853 7.629672716 8.435683155 6.677459073 5.981968973 4.58164334 8.484010403 15.79286483 10.97369512 7.339209118 4.595590818
Phenylglyoxylic acid 0.233408219 0.264079443 0.249640246 0.210114776 0.241321954 0.245580718 0.02238376 0.021521133 0.023460416 0.055819608 0.02999782 0.033398469 0.035276549 0.026918386 0.029845172 0.023977835 0.035143454 0.087002772 0.050415723 0.034421336 0.016486732
"PA(22:2(13Z,16Z)/22:4(7Z,10Z,13Z,16Z))" 25.32729118 26.89066704 24.71756307 24.00148175 23.68203142 23.87505885 1.857773069 2.001748428 2.206775705 3.90641552 2.265167977 3.617483854 3.986321264 3.141010638 2.844441317 2.146354295 4.036293891 7.318774233 5.167740797 3.383056595 2.127814999
Pentagastrin 0.495429696 0.507256214 0.499652477 0.459374574 0.504205064 0.525172262 0.048509052 0.043111531 0.048307668 0.091947269 0.055305916 0.076881174 0.072473128 0.066934455 0.061285853 0.055979651 0.082759413 0.123472582 0.104878742 0.072067296 0.037644383
PE(16:0/18:1(9Z))-15-isoLG pyrrole 0.726421996 0.742337762 0.731669693 0.641433643 0.611708267 0.694682278 0.032901129 0.049931383 0.053313544 0.11273622 0.079522001 0.063723092 0.122489579 0.086333936 0.088146974 0.091645653 0.127697202 0.214557581 0.240092268 0.062574193 0.056153582
CoA(26:0(3OH[S])) 0.177719318 0.173382996 0.165254273 0.153990659 0.151240973 0.144032281 0.012260052 0.013590551 0.016735271 0.029623289 0.015081157 0.020073847 0.022696317 0.019389671 0.018260509 0.014262296 0.02524328 0.047009764 0.033957548 0.019681368 0.013433106
Phenylephrine 3-O-sulfate 0.286502182 0.29292456 0.286057856 0.284524283 0.292290281 0.278120141 0.018353311 0.027093353 0.024702588 0.036301086 0.02435852 0.029190595 0.070273291 0.039178898 0.03230265 0.032607147 0.038700514 0.080748877 0.086114121 0.027558741 0.01840663
PIM2(17:0/16:0) 1.342819182 1.359625146 1.278006397 1.157454105 1.080297648 1.108066362 0.064232384 0.109286703 0.097716086 0.200718321 0.142611772 0.169122636 0.238714785 0.171946698 0.158066137 0.130962142 0.231526975 0.422246635 0.258071735 0.13466922 0.080733471
N-Acetylaspartylglutamylglutamate;N-Acetyl-L-aspartyl-L-glutamyl-L-glutamate;NAAG2 0.458043491 0.434722405 0.42881735 0.346488386 0.386780071 0.353190075 0.045442703 0.040710241 0.037891244 0.065821701 0.046835227 0.048286933 0.065198401 0.049353843 0.051816823 0.03002844 0.075495533 0.118802601 0.095997366 0.049899521 0.036922803
Uridine diphosphate glucuronic acid 2.869612741 2.740231202 2.220726005 2.712761978 2.50740767 2.461007664 0.178284045 0.240776572 0.243653191 0.445805599 0.258287405 0.355941744 0.402221078 0.311629866 0.348922449 0.267848395 0.440914966 0.843062139 0.495873175 0.335045088 0.204810449
N2-Succinyl-L-glutamic acid 5-semialdehyde 0.122750376 0.133122767 0.124785158 0.109748728 0.113634803 0.128769642 0.009384323 0.011707451 0.012420022 0.020635971 0.015521937 0.018037931 0.026092631 0.016017316 0.014566321 0.013713815 0.025393957 0.038944562 0.021909562 0.015935857 0.00955286
Yakuchinone A;Yakuchinone-A 11.35462612 12.07034681 11.45547086 10.92311301 10.99835202 10.96929431 0.991871976 0.984369701 1.015841777 2.071723455 1.05808337 1.62729815 1.666684401 1.398460955 1.306657204 1.108165302 1.815364476 3.507813355 2.351211693 1.485502435 0.920856429
"PE(MonoMe(11,5)/MonoMe(11,5))" 160.2361455 173.1581077 160.7963003 154.4733744 152.2440615 153.9554659 12.19610568 15.31620433 13.47507694 28.88882835 15.42699424 24.75131993 22.11516775 20.70829469 18.28641494 16.08891364 23.7591013 45.03529925 33.02159439 22.11636741 11.4975909
PI(19:0/16:0) 80.20272056 86.80657091 80.66084563 77.5527347 76.27896726 77.07303551 6.127313284 7.687204488 6.787428565 14.45684445 7.747185545 12.41020152 11.10965248 10.41175314 9.187853097 8.061874445 11.94975873 22.5647041 16.57221068 11.06799406 5.783753383
dTDP 0.577503646 0.609675347 0.544297416 0.593371949 0.489938902 0.560690255 0.046121194 0.050101004 0.051190375 0.108317979 0.077104033 0.074932334 0.076716904 0.071141817 0.059421174 0.057140581 0.093195832 0.166997346 0.109094957 0.068675986 0.044509046
PI(22:0/15:0) 10.03154372 10.64307304 9.981368262 9.229740454 9.256821221 9.27435084 0.4919568 1.196422482 0.719868618 1.848706897 0.921769619 1.701790885 1.419558051 1.22306092 0.975865758 1.103985441 1.48680829 2.845268594 2.176692026 1.441857819 0.652755413
D-threonic acid 0.511992122 0.492595397 0.463082262 0.418673218 0.401570979 0.466304926 0.030925721 0.032707864 0.038473053 0.066558042 0.05690908 0.059911579 0.073411687 0.069938893 0.042405 0.053422193 0.107680924 0.091572538 0.127207828 0.052824137 0.040547535
Trp Trp Ile 0.227112591 0.246636597 0.259075046 0.200086818 0.195134917 0.227545499 0.028001455 0.022276524 0.019305266 0.052955106 0.024405045 0.029449708 0.028645241 0.035612097 0.026774368 0.027370915 0.03176534 0.046071868 0.056137603 0.034329812 0.013311137
Gly-Ala-OH 0.715261818 0.745332499 0.714636108 0.6195024 0.643021765 0.617784101 0.047393437 0.062887917 0.070431776 0.094072337 0.050760848 0.083815105 0.19772536 0.066983571 0.075084258 0.07151892 0.134197412 0.176208094 0.115335186 0.081616803 0.052931798
PS(18:0/19:0)[U] 29.88588735 32.24991413 29.63732672 28.28128494 27.65182257 27.82442868 2.025121208 2.05703879 2.935345801 5.037903743 3.002094133 2.97858257 4.430118879 3.78041526 3.777999823 2.62867323 4.530443402 9.200771759 7.022990511 3.236797666 3.0765672
"PI(20:4(5Z,8Z,11Z,14Z)/0:0)" 111.516393 112.2636929 105.8866984 99.46341949 100.8406323 106.5991596 4.947464876 8.533641972 6.701157361 15.33078555 14.02428016 12.64937994 22.81724871 13.32939464 15.96505122 12.94751771 19.38791968 40.68509889 29.33557304 9.586456438 7.584750935
PE(16:1(9Z)/22:1(13Z)) 6.517996559 7.165093089 6.931688504 6.362174802 6.441752055 6.589542806 0.665217844 0.46977822 0.678815666 1.170264936 0.622512045 0.801100423 0.874508932 0.886438674 0.75959194 0.574853039 0.976489759 1.884758861 1.383373869 0.849797865 0.619398997
"PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z))" 0.290016433 0.333637926 0.320085707 0.291228956 0.264471254 0.258649796 0.02046163 0.027688014 0.02531985 0.056189678 0.029888281 0.043341997 0.084383552 0.036212761 0.03552545 0.034223805 0.059574997 0.098104214 0.065273757 0.032169451 0.028860926
"PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 40.20804063 40.03850089 38.71860372 36.33654468 36.74668644 37.71695225 2.361353485 3.080215601 2.84103091 6.580136866 6.055859834 5.250503158 4.907782153 4.381838397 4.189730063 5.852850673 8.0436773 9.298018939 9.929249261 4.691802597 3.479190397
Succinyl sulfathiazole 0.10829787 0.115804996 0.115790914 0.115368632 0.120823388 0.104994619 0.011460414 0.009449799 0.010421928 0.017956002 0.013311291 0.015629116 0.015296907 0.014211278 0.012923013 0.010891064 0.01807702 0.034444763 0.026276959 0.017166045 0.010554565
Ser Ser Cys 0.152760095 0.147425957 0.137626229 0.121193907 0.128167781 0.116009951 0.009042252 0.01121387 0.014180303 0.021633761 0.014124956 0.018346765 0.021326105 0.02140978 0.01002519 0.011212477 0.028305106 0.032915337 0.031410926 0.016837906 0.013591867
"PE-NMe2(22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 1.331932148 1.452450492 1.245316387 1.119607772 1.04579573 1.118803983 0.100971114 0.129892858 0.118031716 0.215111407 0.12420409 0.204974999 0.202889625 0.135895965 0.146386528 0.086469717 0.230056347 0.444663467 0.243559378 0.19840386 0.085751917
Guanosine pentaphosphate adenosine 0.230311176 0.266730079 0.228416483 0.231907406 0.199297998 0.251766185 0.020814775 0.023786528 0.022419957 0.040123705 0.024211548 0.034348317 0.041128419 0.033003607 0.026668626 0.022450793 0.038189292 0.067125476 0.045771269 0.027854495 0.017048712
Pentasine 1.642049561 1.670215734 1.442427801 1.316959471 1.252361207 1.318521221 0.094473795 0.136799802 0.127434033 0.243199083 0.140871114 0.212516517 0.230479027 0.181148315 0.166256692 0.141600025 0.236002304 0.375845382 0.276551542 0.165177237 0.10989349
SM(d16:1/23:0) 0.730571355 0.712347168 0.689669407 0.655771406 0.60789094 0.685011477 0.052420723 0.065219631 0.07120823 0.121748915 0.071383207 0.103566482 0.120978386 0.083661051 0.080673756 0.073540203 0.12400493 0.212765255 0.151151622 0.085354721 0.058859787
"PI(19:0/20:5(5Z,8Z,11Z,14Z,17Z))" 1.449256369 1.56002756 1.434125087 1.393997325 1.351184153 1.338743272 0.09791814 0.12284151 0.124384453 0.252459802 0.109919823 0.182996441 0.33349586 0.170100823 0.197167723 0.122181642 0.242905782 0.630534208 0.339718588 0.157673667 0.139788969
TG(22:1(13Z)/15:0/o-18:0) 0.422101484 0.477190016 0.431282361 0.457761103 0.440348513 0.43991489 0.033016363 0.039192363 0.042485931 0.076408552 0.04685515 0.060475764 0.06861618 0.058568705 0.051553977 0.043879191 0.071277672 0.149019453 0.091430052 0.053626065 0.034667748
Statil 0.903730616 1.150649439 1.428391833 1.300478284 1.59748267 1.034817301 0.097939676 0.088364385 0.080969635 0.171674587 0.117892463 0.166557252 0.155882761 0.144330915 0.178722737 0.11163591 0.189344912 0.288935983 0.256808157 0.174077725 0.122786375
Cyananin 2.80148368 2.902779638 3.058105193 2.954657532 2.331939264 2.536410585 0.259436277 0.277093611 0.245524221 0.455665536 0.257599547 0.36174196 0.402745676 0.289520148 0.337478459 0.320241725 0.403414204 0.84216987 0.610973607 0.331034738 0.219325605
"PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/24:1(15Z))" 22.79113835 24.33823678 22.53412441 21.30166234 21.19577271 21.29576202 1.363663693 2.157530602 2.170723021 4.028752472 2.046001088 2.783670873 3.405318023 2.710845737 2.902254508 2.250108928 3.406850166 7.246139336 5.108365417 2.489933051 1.970503627
"TG(20:1(11Z)/o-18:0/20:4(5Z,8Z,11Z,14Z))" 0.489391593 0.482878543 0.481600201 0.446130478 0.435001496 0.469907325 0.033410458 0.043209517 0.043358639 0.082217943 0.049322431 0.066594686 0.073001421 0.060911518 0.056458579 0.04957769 0.080614278 0.154198799 0.104280659 0.057109825 0.04059633
PC(13:0/0:0)[U] 31.48782791 31.4331812 29.16782971 27.44826937 28.16608945 28.14859117 2.307789564 2.175091229 2.76313969 4.827350814 3.62723321 3.590604004 3.640249038 3.381885874 3.787170918 3.923131621 5.381469623 7.574065989 6.728873117 3.627400489 2.870491561
PS(17:1(9Z)/22:1(11Z)) 51.2760836 55.55366118 51.21536867 48.68024927 48.20251416 48.27619938 3.210547718 4.850421249 4.905927131 9.127823665 4.629919378 6.640269206 7.728525455 6.179049125 6.543029917 5.058557255 7.792757457 16.44065515 11.40952371 5.750938966 4.37078242
PC(O-14:0/2:0)[U] 0.906901921 0.973476028 0.863434904 0.804962944 0.819322287 0.797960562 0.045366838 0.071240033 0.041804371 0.144221906 0.090740851 0.146676928 0.112094309 0.114287803 0.118322422 0.131823457 0.155999946 0.236147324 0.211406634 0.13500773 0.069974306
"PA(22:5(4Z,7Z,10Z,13Z,16Z)/22:0)" 12.24938392 13.41554038 12.1408501 11.70487751 11.30830573 11.2824165 0.821177895 0.834726749 1.224372671 2.095419067 1.261918534 1.17631904 1.779209324 1.569562542 1.568485767 1.103621888 1.851117623 3.843412012 2.952725584 1.290926157 1.28402861
Galacturonic acid 0.644889439 0.629935396 0.755163226 0.683658956 0.705315306 0.636998771 0.033191218 0.089357723 0.080771592 0.102015716 0.059483365 0.083096606 0.189555375 0.058373407 0.084330257 0.094263267 0.139355407 0.187044531 0.125577728 0.079638973 0.050456135
PG(21:0/0:0) 10.79360418 11.20398418 10.91189136 9.991503173 10.07487328 9.066621738 0.68140074 0.931405842 0.90060022 1.667574646 1.244346002 1.433269498 1.712983906 1.524084709 1.443513971 1.157802006 1.883963106 3.386352667 2.161357591 1.12667952 0.729779028
PIM1(17:0/16:0) 0.312532634 0.314112277 0.314529747 0.276175567 0.308243494 0.336137513 0.03749886 0.023597777 0.019671145 0.080662416 0.04351235 0.026256343 0.031551038 0.053644717 0.048328039 0.056974384 0.033645468 0.048556005 0.104523079 0.044343922 0.019596959
Neuromedin N (1-4) 0.991805147 0.942401047 0.937906342 0.847747391 0.865353941 0.901454215 0.055268845 0.072907177 0.0755274 0.133445324 0.138809291 0.10020628 0.124867841 0.110448731 0.112555536 0.128267613 0.235994551 0.246600882 0.238900411 0.092219057 0.079557236
"TG(19:0/22:5(7Z,10Z,13Z,16Z,19Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3]" 0.289861498 0.321028812 0.255626269 0.26878886 0.276172001 0.244197186 0.021252884 0.024751877 0.025124674 0.045460424 0.031260542 0.039848496 0.043180923 0.036441684 0.034882298 0.026553487 0.045841649 0.095338475 0.058650765 0.034543568 0.021651824
"PIM2(18:0/16:2(9Z,12Z))" 0.737273088 0.703961519 0.673902255 0.682500935 0.620191551 0.60956387 0.034841512 0.054708862 0.056864338 0.105991211 0.095488143 0.078736346 0.104951619 0.093694093 0.080393107 0.087406863 0.141788851 0.201805077 0.16308217 0.065543727 0.057279856
LTC4 0.475179362 0.516054553 0.456979966 0.43775343 0.433458015 0.41801898 0.031621709 0.037350135 0.038568017 0.067247366 0.055100931 0.049707818 0.074848792 0.057209761 0.057804788 0.058421486 0.086451622 0.148354835 0.115295543 0.045500251 0.042224595
Serylmethionine 0.052750589 0.043266003 0.042053316 0.032516845 0.037779308 0.04056574 0.002963367 0.004133552 0.004183352 0.007909991 0.004218998 0.006392842 0.006214306 0.00480179 0.004032552 0.004869666 0.007060791 0.013700348 0.010339392 0.005245723 0.002907898
PC(16:0/3:1(2E)) 0.73791693 0.769252249 0.747168189 0.665956064 0.688919116 0.679004926 0.062922428 0.05881324 0.053785739 0.127273594 0.066862865 0.08310474 0.105948284 0.101557189 0.095379428 0.081280809 0.124668613 0.421806618 0.18000415 0.095535122 0.055476054
DL-Glyceraldehyde 2-Phosphate 0.263287926 0.334165881 0.321633296 0.268854724 0.268023879 0.220625934 0.018203884 0.018707546 0.022994305 0.048650302 0.027954272 0.044219821 0.035961944 0.03654683 0.029057325 0.022576613 0.033636263 0.082995398 0.064498532 0.037141556 0.017616786
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 0.993897182 1.884890688 1.037628567 1.100086846 0.833307812 1.0396338 0.08875549 0.090369187 0.110718655 0.176007864 0.167488838 0.146636069 0.129700388 0.131708259 0.141791049 0.097632454 0.222253318 0.327247936 0.182771658 0.17730538 0.076977523
"PI(15:1(9Z)/22:2(13Z,16Z))" 1.479215859 1.557447885 1.444563175 1.373991732 1.359558897 1.416799332 0.123199132 0.109160781 0.133767152 0.270357247 0.144458807 0.22538838 0.234377307 0.201827689 0.171409934 0.119015689 0.258265501 0.486468758 0.325749182 0.186942041 0.139929729
"PIM1(19:2(9Z,12Z)/18:1(9Z))" 0.851349931 0.823579011 0.775275677 0.665967075 0.698212929 0.739491383 0.053238165 0.057342917 0.065593272 0.157709775 0.125633957 0.100413674 0.09351259 0.06652642 0.089623565 0.120014928 0.178789934 0.168153922 0.206105107 0.094124342 0.080381964
D-Ribose 1-diphosphate 0.781952537 1.516765845 0.964120675 1.022329177 0.988496599 0.974074254 0.084211083 0.087142923 0.095580142 0.182811822 0.159767426 0.156800816 0.160807981 0.120089207 0.094006065 0.115915666 0.179856294 0.318345434 0.207738303 0.126170601 0.082035891
"PE(22:4(7Z,10Z,13Z,16Z)/0:0)" 8.920763593 9.121403914 8.790904351 8.143607032 8.204086462 7.556926351 0.545242809 0.751918478 0.752628618 1.355679117 1.065095401 1.158288205 1.395172775 1.264096189 1.1989866 0.967331731 1.605111838 2.771701937 1.836038055 0.898645773 0.624563075
LysoPA(i-20:0/0:0) 11.68369926 11.57053001 10.98208937 10.46856763 10.72431374 10.74026472 0.801864112 0.856314249 0.916447641 1.762492697 1.46629454 1.365776557 1.694231174 1.592116956 1.506967131 1.326167277 2.224280035 4.027023177 2.692087072 1.145728986 0.835223038
UDP-N-acetyl-D-galactosamine 4-sulfate 0.482222359 0.464880213 0.421444208 0.331690761 0.410350493 0.388094114 0.038084187 0.039551452 0.039870505 0.075857808 0.045170782 0.064742772 0.059695109 0.058100301 0.052605007 0.043941729 0.067755987 0.117404706 0.092376462 0.054734238 0.037523165
NeuAcalpha2-3Galbeta-Cer(d18:1/24:1(15Z)) 0.242760697 0.265252048 0.248874973 0.231063743 0.250614379 0.241427785 0.021796417 0.022781471 0.020776948 0.044270919 0.026148979 0.036780035 0.036091349 0.036320712 0.032768754 0.026443794 0.042767991 0.081168779 0.051081756 0.031375117 0.021322393
PI(16:0/20:0) 2.780200049 3.127861995 2.965514507 2.820745865 2.722883018 2.668124722 0.2436014 0.34501418 0.233986282 0.463569946 0.368117987 0.382548438 0.367105485 0.369000383 0.292616969 0.342310697 0.468295812 0.62479482 0.65748679 0.317018948 0.240073196
PC(O-14:1(1E)/0:0) 0.069438038 0.077383849 0.076904841 0.069123735 0.071173087 0.078582562 0.003319796 0.004961229 0.00364201 0.005659788 0.003296969 0.004553237 0.005070299 0.004691177 0.005427641 0.003072151 0.004881172 0.013811626 0.007604579 0.005025358 0.002638713
"PS(O-18:0/20:4(5Z,8Z,11Z,14Z))" 6.29843042 6.770900315 6.323190472 6.02828801 5.886576378 5.902576314 0.478361011 0.594652987 0.561204343 1.437449502 0.751211526 0.894091611 0.75529608 0.879941178 0.731577406 0.64101245 0.959374477 1.656271966 1.446592074 0.746998451 0.486208156
Withaperuvin C 0.836157881 0.851387387 0.791805244 0.788280408 0.731699093 0.812080108 0.084989204 0.06433059 0.082517118 0.148496699 0.089926867 0.125396738 0.105252911 0.104946206 0.082076973 0.091984104 0.146698296 0.171697548 0.168470231 0.1137279 0.072948234
"PC(8:2(2E,4E)/8:2(2E,4E))" 0.292720673 0.268310207 0.306456667 0.268091741 0.250443082 0.275616242 0.026914896 0.021731377 0.025670744 0.050926194 0.031838944 0.037000641 0.031760556 0.034055263 0.033351486 0.034113984 0.042564364 0.067796867 0.060272994 0.035852778 0.022830904
Megalomicin B 5.223811489 5.405005184 4.374840876 4.14951371 3.883565628 3.98811979 0.462750633 0.373623752 0.374125571 0.790949106 0.347722824 0.541439975 0.914896871 0.448565569 0.551204636 0.340351182 0.63640831 2.057634452 0.874655038 0.501053247 0.327796478
"TG(22:5(4Z,7Z,10Z,13Z,16Z)/20:3n6/o-18:0)" 0.257175146 0.280573998 0.259141213 0.249330579 0.241478559 0.266284482 0.01926579 0.023675474 0.026000039 0.047614663 0.029786239 0.039824123 0.040138506 0.034227638 0.03334199 0.027397349 0.048428416 0.081692837 0.055868661 0.03205772 0.021908625
PG(O-18:0/21:0) 1.985869273 1.531751845 1.668049997 1.635957153 1.507504374 1.579959768 0.14852079 0.145480481 0.155745508 0.249388074 0.136870783 0.228638824 0.291016843 0.224714345 0.203376117 0.170834435 0.301389305 0.538655269 0.357398574 0.190478058 0.121483495
"PIP(18:3(6Z,9Z,12Z)/18:1(11Z))" 0.732858313 0.75942441 0.69412049 0.664667998 0.665701384 0.658257991 0.055393299 0.077320866 0.04998502 0.116335871 0.071101151 0.115846912 0.102459852 0.097493458 0.077429394 0.073451479 0.113981061 0.189291509 0.14671469 0.091621964 0.061306756
Pyridoxal 5'-phosphate 0.165323712 0.163758808 0.1496415 0.123562936 0.134831638 0.146670158 0.014057716 0.012928502 0.014377857 0.025718035 0.015161837 0.023465007 0.022259929 0.020271323 0.015026546 0.015231785 0.024688419 0.037634642 0.030099591 0.018995314 0.010543392
Asn-Abu-OH 0.457373394 0.429283234 0.373617426 0.36118324 0.358685145 0.388849942 0.028859735 0.046857376 0.035876965 0.06625273 0.045751581 0.058306763 0.064112583 0.045162847 0.044686152 0.039094041 0.077198893 0.062579188 0.067325958 0.043383172 0.034621245
Ganglioside GA2 (d18:1/12:0) 0.229209198 0.223935651 0.172029037 0.186109093 0.193488654 0.218921793 0.00963465 0.013254354 0.011004336 0.02619039 0.022327554 0.017788264 0.024904349 0.032520107 0.034127249 0.032023484 0.030987679 0.064218943 0.078534426 0.024006978 0.023033586
Fe-coproporphyrin III;Coproheme III 0.563432819 0.589083503 0.591030945 0.545238863 0.521427869 0.602913177 0.057308114 0.043394727 0.065043399 0.094706468 0.055293109 0.080386437 0.075296091 0.078587531 0.056254772 0.058827511 0.104766878 0.110232771 0.123801668 0.074277555 0.055348464
Hexacosanoyl-CoA 0.139844366 0.168340297 0.164397171 0.14573655 0.137270522 0.142776829 0.01146423 0.012997793 0.014797712 0.026451718 0.01439135 0.024396839 0.024658665 0.018577031 0.016483592 0.01376157 0.026010491 0.052002112 0.029724183 0.020499382 0.012924691
"PE(DiMe(13,5)/DiMe(9,5))" 19.94073123 21.37409952 19.64262067 19.0176087 18.32968707 18.40143482 1.029930293 2.249185411 1.671501005 3.410696699 1.946821245 3.286796398 2.712994413 2.310346318 2.219137064 2.360508583 3.355453387 5.832347926 4.323192832 2.703525393 1.506954018
CL(8:0/8:0/8:0/15:0) 1.472192506 1.510842072 1.44883881 1.333724054 1.347832345 1.331552895 0.09444567 0.099245901 0.10375796 0.216347214 0.23404964 0.15213847 0.209572025 0.190607662 0.223883385 0.179192093 0.328181677 0.441776346 0.428029733 0.121375304 0.106591806
Fe-enterobactin;Fe-enterochlin 0.551538527 0.537479956 0.544266556 0.435604658 0.462815432 0.500794144 0.039525223 0.042334988 0.044796912 0.092836988 0.047540251 0.068210426 0.062724493 0.059234702 0.048134232 0.050713222 0.078457876 0.142654818 0.098271511 0.056489962 0.029243682
Gly Cys Ser 0.136799944 0.130318224 0.128411653 0.132269393 0.12825361 0.104079852 0.011084956 0.011902588 0.012226697 0.022490629 0.016034779 0.021638311 0.018667064 0.018236196 0.015319939 0.014844178 0.025849318 0.034146177 0.024675906 0.01784342 0.010166445
"Glycerol 1,2-cyclic phosphate;1,3,2-Dioxaphospholane-4-methanol" 0.162946883 0.212138235 0.157313622 0.1597354 0.150158147 0.153308946 0.012896799 0.013329802 0.014064275 0.028043168 0.01393642 0.024588993 0.024471465 0.019175583 0.020553435 0.015579022 0.023336562 0.052888608 0.038456276 0.018691782 0.011436734
Guanosine hexaphosphate adenosine 1.490870709 1.359466382 1.386361431 1.227006104 1.275739854 1.310801343 0.107705008 0.11847699 0.123619498 0.22262867 0.133949661 0.187090397 0.191375002 0.177468564 0.153496439 0.136875911 0.234656738 0.41314132 0.276992462 0.157120813 0.113550003
"CL(1'-[18:2(9Z,12Z)/0:0],3'-[18:2(9Z,12Z)/0:0])" 0.110445026 0.169796551 0.224749345 0.32094552 0.33302087 0.2903144 0.010964331 0.014106241 0.012111371 0.03392919 0.024791623 0.022816675 0.02623835 0.031782266 0.051548052 0.054899427 0.038345597 0.053976361 0.08428199 0.036364214 0.031580219
"TG(20:4(5Z,8Z,11Z,14Z)/22:1(13Z)/20:4(5Z,8Z,11Z,14Z))" 0.390557905 0.400629843 0.389497107 0.391766029 0.397494104 0.410758596 0.030452504 0.036800383 0.036835718 0.074753541 0.041574787 0.061800207 0.057849195 0.048976306 0.050569896 0.041741027 0.074494603 0.13351828 0.086185914 0.049763932 0.032695224
TG(24:0/20:1(11Z)/24:0) 0.216376156 0.312391988 0.276235705 0.289354632 0.2693785 0.259671112 0.023527356 0.024468761 0.024881614 0.048927212 0.02968229 0.040381389 0.04067754 0.035668573 0.032893989 0.03224981 0.039112287 0.094357807 0.053742631 0.034074847 0.021837324
"PGP(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 0.029892336 0.048000698 0.057161554 0.068715142 0.058047872 0.060739273 0.003490982 0.003855883 0.003886234 0.008185494 0.006532382 0.006035722 0.006220525 0.006664686 0.012839878 0.014134852 0.009435649 0.014863184 0.017088016 0.007123339 0.00611307
omega-COOH-tetranor-LTE3 0.143768952 0.128002682 0.125839442 0.128166483 0.088898387 0.125807231 0.010518374 0.01107267 0.014357804 0.025275779 0.015056469 0.018228124 0.02350453 0.015748351 0.014347366 0.013634024 0.021352776 0.034749169 0.022801705 0.014165715 0.007158212
"PA(20:3(5Z,8Z,11Z)/14:0)" 0.098172643 0.095905229 0.096717969 0.083704906 0.086374425 0.087973222 0.007357217 0.007876637 0.008801635 0.015249604 0.0086898 0.012588593 0.014999091 0.011185513 0.009426571 0.008319739 0.015438547 0.027079498 0.01698603 0.009697578 0.006056072
PA(a-25:0/i-24:0) 0.350792118 0.347369617 0.341359222 0.294885326 0.283599053 0.317259361 0.02818869 0.028510707 0.03194866 0.05836635 0.033475682 0.051783329 0.053454214 0.046552145 0.039560947 0.03414785 0.055115706 0.096912438 0.067673737 0.03940085 0.026827849
M(IP)2C(d18:0/16:0) 0.760490315 0.79990935 0.645315703 0.598959601 0.618595331 0.554761801 0.029225551 0.059393856 0.057075705 0.107725195 0.070696937 0.092677246 0.130754244 0.083371328 0.093776762 0.068486637 0.131083039 0.228080112 0.131672244 0.065809435 0.047753135
"PC(22:5(7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z))" 6.358324125 7.005554048 6.425973619 5.988178051 5.847070848 5.86592247 0.321702158 0.697779406 0.570005447 1.144737982 0.681287061 0.970967328 0.920293378 0.760842713 0.700342614 0.693363952 1.07721985 2.039885953 1.467562864 0.752541347 0.499116858
PG(P-20:0/16:0) 4.071940271 4.451629095 4.048546739 3.932625576 3.778061156 3.913200297 0.326835257 0.348402186 0.381061717 0.976461835 0.531411939 0.613302561 0.434273576 0.621240628 0.438412634 0.418187624 0.60744771 1.06504963 0.954264011 0.591357616 0.314449523
"PE(20:4(5Z,8Z,11Z,14Z)/0:0)" 42.81912569 42.58514911 40.36901906 38.13411677 39.02850616 39.24331807 2.864237265 3.102768979 3.315581576 6.280867308 5.44047587 4.955520248 6.165433309 5.771030812 5.517058037 4.910968956 8.08149742 15.72053211 9.899420697 4.058880423 3.024138978
Methylcysteine 0.022041978 0.019818517 0.020829196 0.020619815 0.018994186 0.019579531 0.001608783 0.001784294 0.001888544 0.003513752 0.002553428 0.002911824 0.003017972 0.003388957 0.002703976 0.002264967 0.003585775 0.005870895 0.004340501 0.002195205 0.001548068
Phosphoribosyl-ATP 2.137543626 2.45649389 2.06829793 1.737540656 1.785845953 1.955592311 0.194450412 0.188148413 0.155946167 0.392076981 0.22056909 0.317603197 0.306093736 0.24503774 0.229227466 0.205084256 0.276136573 0.635588124 0.401496836 0.243298852 0.163432208
"PC(20:4(5Z,8Z,11Z,14Z)/0:0)" 1.017853155 1.003140716 1.022787609 0.913146183 0.929195121 0.895919719 0.069432597 0.08812344 0.097721043 0.17579213 0.103159518 0.152512295 0.171590223 0.14930346 0.134285463 0.103158584 0.160184092 0.342590969 0.210937187 0.110785017 0.063963452
TG(22:0/o-18:0/22:0) 0.218808902 0.218394279 0.209468787 0.202489866 0.198859809 0.228739846 0.015764 0.019163377 0.019623608 0.034165714 0.022010926 0.036503892 0.035778616 0.028721242 0.024873183 0.022915782 0.036077238 0.055958928 0.042782227 0.027449963 0.018897352
Tauropine;N2-(D-1-Carboxyethyl)taurine 0.054104542 0.052330335 0.055330278 0.039166055 0.04486776 0.049511374 0.005131461 0.004296823 0.004161311 0.008016398 0.00439941 0.00712026 0.006187928 0.006530786 0.005506956 0.00462764 0.007862202 0.011964891 0.010455852 0.006331128 0.003653901
"TG(18:3(9Z,12Z,15Z)/24:0/18:3(9Z,12Z,15Z))" 0.516246431 0.579755426 0.561407236 0.507813311 0.52273796 0.528810604 0.041634273 0.045567093 0.049471903 0.092821513 0.056321815 0.074644882 0.07428904 0.066639177 0.065781857 0.046724253 0.092327512 0.175486523 0.114159639 0.062490927 0.045828892
PE(22:1(13Z)/14:0) 6.969679575 7.397591788 6.843970531 6.478273533 6.303552276 6.402498806 0.651032533 0.472197474 0.697897008 1.127970266 0.700052919 0.757431845 0.949849348 0.854975233 0.832631024 0.611319634 1.050369246 2.011166694 1.517297184 0.744636011 0.674198912
PIP(20:1(11Z)/18:1(9Z)) 0.587321333 0.683336096 0.676423423 0.628645216 0.581127796 0.67517996 0.039430353 0.056855344 0.060645877 0.127743783 0.06188305 0.086033263 0.07832112 0.082163025 0.081239123 0.076369961 0.080455699 0.194360343 0.144540633 0.076538575 0.060410872
N-palmitoyl tyrosine 1.515620392 1.546973254 1.471640467 1.340236296 1.384804393 1.425324275 0.107521553 0.105297805 0.132734912 0.220579108 0.175728035 0.194584173 0.189179664 0.174085046 0.176062746 0.184130032 0.273238421 0.378882521 0.29419878 0.171232161 0.139292878
PC(16:0/8:1(COOH-OH))1-palmitoyl-2-(5-hydroxy-8-oxo-oct-6-ene-dioyl)-sn-glycero-3-phosphocholineHOdiA-PC 0.396982854 0.368193876 0.427056395 0.391039864 0.406433649 0.400094391 0.037292654 0.033479931 0.031020917 0.055599211 0.045681063 0.060638868 0.056188843 0.049106452 0.040515338 0.033930273 0.06390113 0.105636945 0.096989409 0.054690202 0.03566716
PC(16:1(9Z)/0:0)[U] 0.454470073 0.448388986 0.426652761 0.387673301 0.394768673 0.396893637 0.021810355 0.027160274 0.037717432 0.074002199 0.054719745 0.053812432 0.055576758 0.039887839 0.068843664 0.058880696 0.077808215 0.121697684 0.096667101 0.041428643 0.032534975
Deoxyadenosine triphosphate 0.455992382 0.44073892 0.379251379 0.330858544 0.338855225 0.423597107 0.033298559 0.026865082 0.029218845 0.065234375 0.039878732 0.061485049 0.070868097 0.039762846 0.050101075 0.040169168 0.061239883 0.130390007 0.066170217 0.044832638 0.024417302
PA(15:1(9Z)/0:0) 0.102805025 0.099078231 0.09576923 0.099347273 0.089019597 0.086822717 0.002992073 0.006244292 0.004983283 0.017690957 0.009059898 0.014343748 0.015670612 0.007671224 0.007734643 0.008540926 0.016741247 0.046688687 0.020573033 0.007506483 0.004092534
"PA(22:1(13Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 0.731032994 0.80004607 0.749427522 0.717277471 0.655139663 0.682364046 0.046836241 0.056786663 0.057697964 0.162441331 0.08597015 0.155131721 0.10354028 0.094912179 0.062618514 0.070998147 0.149218978 0.143373176 0.160813407 0.127505175 0.04194758
trans-Aconitic acid 0.711089019 0.925964022 0.787512217 0.729137213 0.728816674 0.665808687 0.046662102 0.062655182 0.074454048 0.11635473 0.068299837 0.098128217 0.119855399 0.086740503 0.073752877 0.077252418 0.091742675 0.217208957 0.138773883 0.075441771 0.054235365
Diadenosine pentaphosphate 0.27510544 0.298227591 0.258407881 0.246260386 0.246120973 0.235774278 0.023629392 0.022957112 0.024625081 0.045322071 0.028396579 0.037621523 0.040281539 0.034095437 0.029849898 0.023383888 0.040848035 0.071663308 0.05411019 0.027984895 0.019553331
Cyclolinopeptide H 0.358940707 0.376455277 0.339874045 0.334924683 0.318342749 0.337016121 0.023539046 0.032750983 0.027470531 0.051769984 0.036735573 0.048797733 0.05477783 0.043380568 0.041180378 0.034253172 0.069126903 0.119271007 0.073296489 0.037366756 0.027969382
PI(16:0/0:0) 26.60788103 26.62062537 25.11703425 23.61211459 24.07064846 25.842882 1.845259343 1.785993262 2.702266857 4.245180012 2.406659228 3.098896651 3.578610803 3.615985036 2.684903225 2.39117974 5.070572956 6.291411731 5.560129803 2.863710873 2.881220216
"TG(20:0/18:2(9Z,12Z)/20:3n6)" 0.398926538 0.45184896 0.402895723 0.362644993 0.398238411 0.364262347 0.032805681 0.037574637 0.038734009 0.061883287 0.041345862 0.05536944 0.059005636 0.056497788 0.04746774 0.037567133 0.069459525 0.144561466 0.086798109 0.049842091 0.03263133
"PS(MonoMe(13,5)/DiMe(13,5))" 0.836654352 0.877180472 0.853689969 0.725102403 0.753491284 0.784361209 0.096031837 0.064768445 0.047139756 0.214379754 0.106237722 0.064579411 0.086684758 0.146014761 0.136444686 0.155348439 0.09314796 0.08702738 0.272963486 0.121175659 0.050557775
Uridine triphosphate 0.571968977 0.56280902 0.536831214 0.469123043 0.501038564 0.521615157 0.051213096 0.044282933 0.055576071 0.095388506 0.054246651 0.078637476 0.074825754 0.070532508 0.058816816 0.057088724 0.07986203 0.151435275 0.099143379 0.06773362 0.042874623
"PI(22:4(7Z,10Z,13Z,16Z)/20:5(5Z,8Z,11Z,14Z,17Z))" 0.460823562 0.412352799 0.446498616 0.43611477 0.3032356 0.433067527 0.024593087 0.029742459 0.027920534 0.056119848 0.041983234 0.053209109 0.050327354 0.035471861 0.032993747 0.029701591 0.060920744 0.10447575 0.054976809 0.041582476 0.022743515
"PE(DiMe(9,5)/MonoMe(11,5))" 1.251852217 1.390520994 1.231115102 1.224583046 1.18494685 1.170168275 0.076293728 0.112871709 0.113131044 0.281954304 0.1366753 0.240274861 0.151618682 0.172173076 0.109941606 0.130356038 0.243356705 0.242790305 0.24976946 0.248173364 0.083341681
Met-Trp-OH 0.159581866 0.155942528 0.149260031 0.13865374 0.135487045 0.134558853 0.011573275 0.013145115 0.011525935 0.02345974 0.014818108 0.019965331 0.021774681 0.019990294 0.015404613 0.015007346 0.023163106 0.056412754 0.030826783 0.016127056 0.011152183
L-Glutamic acid 5-phosphate 0.128550905 0.158782901 0.135871466 0.130704869 0.12694688 0.1249516 0.010920838 0.013878437 0.014044534 0.022131747 0.013959677 0.016066114 0.022771338 0.016116051 0.014425116 0.011861544 0.020788361 0.033114983 0.024937657 0.012077666 0.008248182
PIM2(16:0/16:0) 0.181901455 0.186981451 0.179178574 0.168131436 0.167101325 0.177777871 0.015803058 0.014408987 0.018170062 0.031282066 0.020899472 0.025319025 0.022757977 0.022724768 0.020573791 0.017702536 0.035072392 0.054644566 0.035215015 0.023292448 0.015164777
UDP-N-acetylmuramoyl-L-alanyl-D-glutamate;UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-glutamate 0.117088774 0.12363918 0.104444811 0.098975399 0.094537313 0.100151515 0.010373108 0.009471169 0.011267126 0.0186026 0.010973941 0.015992074 0.01521454 0.014360532 0.010774845 0.009709802 0.018201215 0.03075348 0.024857468 0.013370004 0.009009164
Thr Arg Glu 0.031135969 0.027601082 0.031853422 0.025874486 0.026857081 0.02665676 0.002530256 0.002613621 0.002666092 0.004548058 0.003224863 0.004270921 0.004140649 0.004501314 0.003272664 0.002939891 0.004703892 0.009758695 0.005650192 0.003693386 0.002100276
Val-His-OH 0.104169235 0.124817364 0.109367956 0.106075305 0.094886167 0.136819986 0.008490663 0.009424226 0.009287718 0.019404333 0.01132416 0.017929846 0.014280995 0.016057967 0.012606469 0.011013822 0.021739739 0.028981418 0.026355069 0.013240553 0.007055832
dGDP 0.312709877 0.381184487 0.313635591 0.285936481 0.248950416 0.29372978 0.026981841 0.027469177 0.023404198 0.063494716 0.034179166 0.05171891 0.044131966 0.042411188 0.040126042 0.026883311 0.050652056 0.101583116 0.060762559 0.038836995 0.025864784
Prolyl-Glutamate 0.131811146 0.147429738 0.122838911 0.111260641 0.113664401 0.114978099 0.009791898 0.011032466 0.011321429 0.021006494 0.013050299 0.017606906 0.017194242 0.013776113 0.014475032 0.013029992 0.018357043 0.04272271 0.025368588 0.014183688 0.00887821
Arg Lys His 0.199082736 0.225450928 0.186137477 0.201139719 0.204008706 0.208419095 0.019805026 0.019238166 0.021335182 0.03514733 0.021444353 0.032364855 0.028256519 0.02706139 0.024954571 0.019495295 0.036052267 0.059836897 0.042236526 0.028317925 0.016490109
PG(O-16:0/0:0) 0.056706494 0.061591426 0.055334746 0.098122603 0.054627464 0.057649876 0.005658343 0.005142506 0.004489612 0.010237416 0.005999993 0.008762182 0.007072823 0.010230993 0.006716841 0.005470568 0.009024316 0.014364048 0.012911424 0.008364439 0.006443602
"PS(20:3(8Z,11Z,14Z)/0:0)" 5.577858019 5.921757902 5.566534376 5.194600828 5.299484541 5.685475987 0.37632448 0.450159718 0.489763574 0.868075005 0.69371283 0.692517319 0.699994686 0.66922414 0.708229358 0.742606339 1.006717744 1.462663586 1.301286372 0.573973161 0.501207896
"PS(22:4(7Z,10Z,13Z,16Z)/17:2(9Z,12Z))" 7.916536865 8.287472352 7.859929513 7.488731829 7.402823724 7.503380016 0.475339701 0.576872365 0.744264095 1.514849186 1.161689241 1.13928215 1.058552437 1.396989183 1.16155071 0.970476433 1.468032596 1.806255965 1.840680396 0.783350389 0.538939997
Pitheduloside F 0.324965181 0.384273309 0.356956388 0.347945219 0.349993806 0.336604916 0.027502257 0.037113306 0.02466448 0.058452392 0.034935199 0.061814755 0.049955488 0.052611277 0.036246652 0.037359177 0.05958185 0.098976003 0.075594781 0.047344099 0.031664343
"PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/24:1(15Z))" 0.857370283 0.947291882 0.902423696 0.839510398 0.772922772 0.813143057 0.075325303 0.092478587 0.075647924 0.171409932 0.096382581 0.132539345 0.104851802 0.091907122 0.089033041 0.070149737 0.129416101 0.271895044 0.168929334 0.113365463 0.066716228
"TG(22:4(7Z,10Z,13Z,16Z)/24:1(15Z)/22:4(7Z,10Z,13Z,16Z))" 0.352077899 0.377680079 0.332903773 0.319354252 0.338422203 0.344748764 0.029596296 0.032924869 0.034477746 0.06024846 0.036064779 0.050933921 0.055884039 0.052806269 0.044108256 0.037374611 0.070525174 0.101999136 0.068743786 0.039216218 0.034268009
"PS(20:3(8Z,11Z,14Z)/21:0)" 43.19465744 46.43397366 42.83043149 40.65783587 40.17365747 40.49799902 2.357069225 4.553612821 3.932711282 7.63947362 3.948678013 7.108117866 6.100725274 5.20225771 5.591210449 4.323900879 6.488623523 14.24405979 8.746170597 5.180999572 2.873399418
"PS(18:2(9Z,12Z)/0:0)" 3.230226813 3.234866113 3.06664908 2.913824087 3.001374998 3.088472948 0.327501945 0.242302677 0.326780966 0.526783334 0.359338987 0.463915937 0.381894351 0.407949104 0.322792375 0.368170725 0.574480878 0.661003693 0.620137157 0.422644041 0.29039192
Vanillic acid 4-sulfate 2.015234143 2.065983777 2.001276864 1.345806775 1.608665427 1.353419193 0.146394726 0.152193399 0.159067348 0.336159947 0.15660158 0.252743585 0.270565965 0.217592229 0.222205536 0.175774112 0.239344757 0.550148471 0.361459385 0.174613688 0.12786343
"PE(22:1(13Z)/18:3(9Z,12Z,15Z))" 9.731012203 10.35822815 9.591598834 9.116735953 9.032409687 9.071404285 0.687763738 0.972146909 0.881880283 1.731106781 0.989779465 1.559095912 1.279532926 1.202067253 1.17860945 0.962398283 1.465041661 2.993648549 1.930272271 1.179318599 0.621636993
NeuAcalpha2-3Galbeta-Cer(d18:1/18:0) 0.115255752 0.105274851 0.121763869 0.099744844 0.106825146 0.098895051 0.00773589 0.008492864 0.009909141 0.017600648 0.013748115 0.01343845 0.015072828 0.010831928 0.01569489 0.012456235 0.01840886 0.042554827 0.028167764 0.011220188 0.008708359
Pipercyclobutanamide A 3.973785667 4.129392251 3.977327242 3.756808945 3.81020695 3.93180335 0.296251438 0.310516683 0.372270123 0.645121822 0.489769688 0.607773313 0.654130944 0.555967978 0.391351811 0.468517139 0.934663434 1.098395439 0.915252701 0.432591983 0.374549782
PG(22:0/17:0) 22.16779993 24.03156097 22.07804643 20.93421611 20.56228762 20.83842603 1.311023641 2.33513761 2.02709933 3.953729986 2.032010126 3.697834255 3.081191897 2.69028413 2.855859117 2.237138819 3.287287987 7.201587771 4.425350629 2.696222412 1.43208662
Neuromedin B (4-10) 0.142872304 0.162889897 0.149412955 0.140529371 0.137760531 0.174755154 0.01108506 0.012837074 0.01245391 0.027912683 0.018481391 0.024939369 0.02517954 0.023715601 0.017724757 0.015943211 0.028822651 0.051449303 0.039755823 0.015305199 0.010639913
Lipomycin;alpha-Lipomycin 0.480826787 0.463220304 0.488208757 0.448875884 0.456170887 0.495102507 0.03515414 0.03925432 0.036778215 0.094504478 0.051345179 0.092450032 0.062594759 0.075645563 0.053215369 0.05702425 0.102976716 0.101908546 0.106967549 0.068562761 0.036959774
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 0.106434655 0.12085491 0.122099423 0.122487653 0.120758757 0.123310592 0.008565684 0.00932743 0.00998767 0.018710176 0.011408782 0.017253645 0.018672898 0.015208811 0.013424544 0.012218306 0.019505609 0.044406162 0.02512856 0.012725487 0.009203973
"N-Acetylgalactosamine 4,6-disulfate" 0.323619168 0.39510328 0.334053565 0.314210497 0.307134066 0.333960429 0.02767764 0.028701079 0.030603457 0.054896398 0.032425698 0.04135147 0.050711717 0.040992205 0.043730938 0.030600417 0.053068468 0.10089997 0.074425921 0.029676349 0.020092418
"PE(MonoMe(13,5)/DiMe(11,3))" 6.207937828 6.721610222 6.256532233 6.068243755 5.954722254 5.899567884 0.468021693 0.774660719 0.519814363 0.968152865 0.792525425 0.973497703 0.811270643 0.874207116 0.59940789 0.741654768 1.125038719 1.326234549 1.384793719 0.7240601 0.523302904
"PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(7Z,10Z,13Z,16Z,19Z))" 1.270144375 1.21962684 1.103822739 1.078323615 1.103559432 1.059002278 0.112586729 0.091824265 0.068317075 0.202212431 0.099193265 0.183122198 0.125697286 0.134431047 0.10257386 0.102216463 0.187330264 0.252819567 0.220242995 0.164540234 0.074987219
"PC(22:5(4Z,7Z,10Z,13Z,16Z)/P-18:1(11Z))" 45.2503077 49.57531416 46.01634514 44.18062883 43.56381937 43.45323659 2.951693712 4.545977667 4.406794143 7.657736218 4.331128172 6.969808441 6.310468183 5.757175387 5.692995779 4.743846119 7.292032126 13.85177898 9.661223521 5.259728478 3.609751736
"PI(19:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 0.683447229 0.765111343 0.682946838 0.718302917 0.597901395 0.6703226 0.041227694 0.060719003 0.063397579 0.109245078 0.054073228 0.10045677 0.13382698 0.084998952 0.101167333 0.0624748 0.123686547 0.282748148 0.159284593 0.073325714 0.063842248
"PIP(18:0/18:2(9Z,12Z))" 0.171470004 0.220432907 0.180872813 0.180113614 0.187948473 0.150725563 0.014592973 0.015226811 0.01848598 0.031756229 0.02020175 0.024915152 0.024379453 0.026213861 0.023289827 0.01788749 0.032115702 0.056895576 0.03804162 0.019649244 0.012344444
"PE(DiMe(9,5)/DiMe(9,5))" 2.453307405 2.375396856 2.301758448 2.088127927 2.225196057 2.260490473 0.1444128 0.137577541 0.228895187 0.46739062 0.347516058 0.359354095 0.248071077 0.410046298 0.263098813 0.230768834 0.388971461 0.598040788 0.534883504 0.324956569 0.191151191
"PGP(18:0/22:5(7Z,10Z,13Z,16Z,19Z))" 0.652023541 0.771977739 0.731101759 0.726286868 0.653769353 0.629170219 0.047236752 0.036559672 0.084735736 0.102718657 0.063532368 0.100563482 0.098810191 0.092284835 0.073260222 0.053402412 0.119183539 0.248804958 0.126036154 0.107395249 0.044263192
Asn Lys Tyr 0.472088753 0.533050427 0.488978665 0.442943702 0.442226452 0.500803365 0.035154617 0.040110216 0.039017486 0.076864048 0.05858473 0.077633956 0.071891203 0.06647265 0.050113091 0.051089709 0.093478465 0.147771769 0.112456544 0.051200787 0.031175359
"PI(15:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 0.265784187 0.30581255 0.283821071 0.247972647 0.27071393 0.272340116 0.020398449 0.023193446 0.022040052 0.038083225 0.030363694 0.038994673 0.036231862 0.037232851 0.030775841 0.029520327 0.048863627 0.063369991 0.058750532 0.028379619 0.020641849
"TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/24:1(15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 0.315618163 0.347387422 0.293957066 0.291576502 0.268234109 0.303006621 0.026774705 0.026955061 0.029268775 0.053070271 0.031979061 0.047795094 0.046581323 0.044636399 0.038233996 0.031261722 0.059738011 0.101241466 0.064197209 0.037629135 0.029550692
Cyclolinopeptide I 0.201941265 0.195465333 0.18830919 0.183964177 0.18643746 0.183629747 0.017926107 0.014948174 0.020968491 0.030553971 0.018198868 0.02510997 0.02113239 0.02250351 0.018641161 0.017968462 0.033009218 0.048654382 0.039732598 0.025846793 0.015310457
PGP(i-13:0/i-22:0) 3.994310732 4.207798394 3.983355214 3.876518975 3.808366412 3.850191185 0.328255257 0.270064946 0.389731065 0.86532899 0.535929182 0.736344749 0.555851531 0.672668391 0.523200878 0.380855833 0.767547515 1.116771581 0.838513364 0.528565662 0.257193181
Dihydrodaidzin 0.810460312 0.792025039 0.756318995 0.694336945 0.690789135 0.703498197 0.067450196 0.068376837 0.068423069 0.118511862 0.07642098 0.107910502 0.109604513 0.097632804 0.079560291 0.073165671 0.117737384 0.236406483 0.158174816 0.083250014 0.05882334
"MG(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0)" 9.28563887 9.294779461 8.70986902 7.985659788 8.226599121 8.354346852 0.513717394 0.703492716 0.74055335 1.272010673 1.140928401 0.898459199 1.007717701 0.895457305 1.241651714 1.322009607 1.637860805 2.73541916 2.178101921 0.847157694 0.81142937
"PG(18:3(6Z,9Z,12Z)/22:4(7Z,10Z,13Z,16Z))" 15.82564215 16.72758243 16.0625656 15.13620596 15.06379863 15.29589171 1.024667485 1.17405177 1.479063455 3.085008875 2.348745894 2.523153389 2.147422185 2.822836615 2.333189133 1.964560706 3.042819759 3.775106147 3.672713207 1.643591686 1.081379714
Trp Pro Pro 2.240808368 2.301539028 2.164554019 2.039001062 2.043802104 2.250992044 0.179077083 0.170473253 0.202553315 0.368401906 0.223199566 0.350746344 0.298986403 0.277523636 0.24671231 0.224935167 0.380408363 0.626492098 0.461365828 0.258868545 0.162319991
PC(26:0/26:0)[U] 0.244690478 0.267899407 0.255139868 0.247291498 0.273607678 0.304008907 0.020327997 0.022800859 0.022178826 0.037896617 0.02859388 0.03536638 0.038025278 0.033980005 0.030119632 0.027886341 0.043803003 0.086948048 0.056286788 0.026885686 0.020211662
"PG(22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 9.048807512 9.799856482 9.241457572 8.902574663 8.609119071 8.543023698 0.464323167 0.669052967 0.696685783 1.962388576 1.064363846 1.766460771 1.266416318 1.910022466 1.688040486 0.833488252 1.933667519 2.319272065 1.4833727 1.170067945 0.32944529
"Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside" 0.195436443 0.223516005 0.190928873 0.189497757 0.187784195 0.238100307 0.016025101 0.018665155 0.016316025 0.03347732 0.020932692 0.028721312 0.024309294 0.024230293 0.021725689 0.017972349 0.031495551 0.066203795 0.037453776 0.023862229 0.01587099
N-Arachidonoyl tyrosine 0.981303883 1.055248649 0.972982343 0.875187348 0.895568581 0.919105915 0.061250192 0.058313173 0.06941609 0.184585164 0.105796258 0.155002313 0.090287721 0.125734624 0.118617843 0.131578144 0.198012395 0.186152701 0.218016393 0.151119309 0.078733285
PI(O-18:0/14:0) 9.327608784 9.865393086 9.085753119 8.798672117 8.672659621 8.647665793 0.647402907 0.77026097 0.883940217 2.019489595 1.113537597 1.61397359 1.207005967 1.322151155 1.119525818 0.922314096 1.534590591 2.537229814 2.059762997 1.123750248 0.695710751
"MGDG(18:2(9Z,12Z)/18:2(9Z,12Z))" 1.16050297 1.261848537 1.128311523 1.122760378 1.091018886 1.117570298 0.114005702 0.093909946 0.11466136 0.260629498 0.12556335 0.1748859 0.122418213 0.1634109 0.105807376 0.110663026 0.180442716 0.236910101 0.225848077 0.191222816 0.057575715
"PIM2(18:1(9Z)/16:2(9Z,12Z))" 0.300854853 0.311564293 0.308359914 0.263399757 0.300845574 0.294367731 0.016424955 0.020917847 0.029094621 0.050014796 0.037646254 0.038261316 0.047670689 0.038461375 0.041116894 0.039216652 0.053913083 0.082286568 0.071668866 0.026614313 0.026704476
PS(15:0/24:1(15Z)) 39.58490264 42.69029749 39.18455922 37.42185614 36.59084841 37.12136672 2.519510646 3.754634517 3.771980204 6.058074636 3.804770085 5.950569794 5.528437705 4.799587647 4.63674485 4.129274961 6.3703577 11.35934748 8.016217031 4.667145295 3.609097901
PG(a-13:0/i-24:0) 55.6769335 59.73833911 55.34019311 53.55616233 52.62323741 52.7767679 4.040319447 4.964552687 5.089172824 8.787111343 5.245979083 9.212463755 7.759327755 6.779143423 6.731269306 5.470345855 8.950527476 16.24161665 10.70500106 6.855075584 4.23444523
PE(18:1(9Z)/0:0) 35.78285781 35.71067764 33.19730059 31.01455783 31.73185708 32.18986489 1.931696555 2.696970477 2.820886528 4.788553524 4.436669208 3.407393051 3.848353479 3.394107155 4.857845485 5.220185155 6.325201523 10.51376488 8.462146638 3.210875422 3.170566003
N-(2'-(4-benzenesulfonamide)-ethyl) arachidonoyl amine 0.235602478 0.239542604 0.245394285 0.21947367 0.238447478 0.236319249 0.009229084 0.015188264 0.010372534 0.01622072 0.008164392 0.013373172 0.012219575 0.013913867 0.013733242 0.008994985 0.012232503 0.037715527 0.019263922 0.013953656 0.007496156
Neuromedin B 0.143273919 0.142353246 0.126845953 0.143086243 0.129360083 0.118117553 0.008788822 0.011694148 0.013026766 0.025994776 0.01299515 0.021210865 0.016468635 0.018455663 0.015674876 0.012221396 0.022039587 0.037534536 0.026008162 0.015999443 0.010318493
"PS(17:1(9Z)/22:2(13Z,16Z))" 115.0575491 123.2366998 114.3299058 110.101239 108.9693072 109.514868 8.312101029 10.26635752 10.61529907 18.17227303 10.76816835 19.10960978 16.08565351 13.96512162 13.95978748 11.32313316 18.54973038 33.44873745 22.19354005 14.17604523 8.828554094
"PI(18:4(6Z,9Z,12Z,15Z)/19:0)" 3.022288467 3.161508227 3.044002937 2.940956841 3.000758557 2.972072332 0.348379133 0.235698984 0.242526037 0.577587349 0.298547816 0.541496554 0.398326396 0.442567368 0.31226466 0.25318882 0.47236171 0.8100798 0.546380911 0.486355489 0.206233997
Lys-Trp-OH 1.462602608 1.53136042 1.469858591 1.36783604 1.356754635 1.484539952 0.113760825 0.11091688 0.129059111 0.235842757 0.159261153 0.229656228 0.200465387 0.182995395 0.168306676 0.149694884 0.262899044 0.407827891 0.315975893 0.159273258 0.104897559
Glisoxepide 0.036819285 0.0465098 0.042116878 0.044491744 0.042266814 0.053077342 0.003990259 0.004312197 0.003181097 0.007980218 0.005677787 0.007044581 0.006526509 0.00622131 0.005396486 0.004708474 0.008204923 0.016261775 0.009431264 0.004860614 0.003446742
Phe Trp Ala 1.888645182 2.080147431 1.904630618 1.78667954 1.809475348 1.944188497 0.140369987 0.156639186 0.150549777 0.312756099 0.220334175 0.316688065 0.275628945 0.25509837 0.195129535 0.193621044 0.354262032 0.585863793 0.411664051 0.202306099 0.126849664
Arg Trp Ala 0.034337034 0.037815392 0.041199697 0.039212764 0.041427853 0.040086831 0.003155862 0.003101369 0.003444169 0.006626415 0.004527357 0.00595542 0.004774907 0.005652482 0.004171706 0.004424092 0.006325691 0.014283942 0.007337918 0.005401955 0.003280256
Tyramine-O-sulfate 0.128928858 0.130498103 0.116848213 0.099944332 0.099413582 0.094937833 0.013537403 0.009621196 0.010691028 0.017223331 0.013696125 0.01626221 0.015533872 0.013204739 0.010093728 0.013996905 0.023948578 0.02591283 0.017837269 0.014920356 0.008149254
"PC(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 0.841747366 0.891135307 0.799947287 0.805561464 0.719732697 0.76039732 0.055313603 0.083783376 0.055982654 0.127975473 0.091485741 0.146421825 0.101645331 0.108083907 0.073199348 0.098012748 0.143288549 0.16552189 0.182776179 0.105695008 0.063941252
"PI(18:4(6Z,9Z,12Z,15Z)/21:0)" 2.188252679 2.306715238 2.089347394 1.990127712 1.840583721 1.980548097 0.209665577 0.164733185 0.180614533 0.303118113 0.174489066 0.344673895 0.338667134 0.246339928 0.234289267 0.172529562 0.364871126 0.648427971 0.376770423 0.287791623 0.192039027
Malyl-CoA 0.256057847 0.250212721 0.248680157 0.218216744 0.232053937 0.222239483 0.016961038 0.019251632 0.024151528 0.037846727 0.023844043 0.036553284 0.034441863 0.029966373 0.029093464 0.022096743 0.042139735 0.083485668 0.050106975 0.027980381 0.018700001
N-Acetyl-D-galactosamine 1-phosphate 2.651606485 2.684904114 2.540087277 2.309114408 2.317043889 2.169680046 0.120696121 0.21228262 0.248741611 0.430582448 0.240781805 0.440789182 0.349850921 0.314125967 0.320276145 0.262984256 0.523678079 0.419758046 0.416450218 0.356075619 0.141774403
PG(16:0/0:0)[U] 0.112973818 0.119553271 0.109772148 0.111975772 0.109293214 0.12689589 0.008611624 0.007483936 0.011128914 0.019413521 0.012253446 0.016986265 0.017240102 0.022175018 0.011837354 0.010930074 0.018796461 0.030367788 0.028463507 0.011688545 0.010726127
delta5-Demissine 0.287147376 0.338847907 0.260511219 0.285050201 0.244037174 0.298153816 0.010951656 0.028986076 0.027144397 0.042724129 0.021858268 0.051108917 0.089833992 0.032691196 0.03758455 0.024047521 0.069673154 0.147397305 0.061846387 0.036998565 0.027518116
Tyr Gln Pro 0.043648708 0.043112267 0.037160764 0.035967108 0.034293705 0.031306303 0.002529542 0.003064678 0.003323351 0.00502753 0.003397012 0.005090798 0.005361528 0.004263317 0.004147519 0.003801773 0.005957689 0.011089463 0.0072202 0.003538578 0.00220136
Methyl 2-(methylthio)acetate 0.295952559 0.342824889 0.284872966 0.275234934 0.272893961 0.269169068 0.020914994 0.026115611 0.029142622 0.047660718 0.028731806 0.043389609 0.041896901 0.03503495 0.037344833 0.028647165 0.04417752 0.100338711 0.059276909 0.031059937 0.01885181
Cysteineglutathione disulfide 0.908155664 0.931717156 1.013999683 0.932616828 0.940597208 0.971325178 0.057705953 0.091653276 0.093947609 0.204009982 0.099687679 0.19317999 0.139164695 0.127771829 0.147851918 0.145123768 0.147966435 0.278357799 0.212299315 0.129966821 0.079512884
"PI(O-18:0/17:2(9Z,12Z))" 3.932463272 4.327239476 4.07684412 3.962754121 3.840435937 3.789447272 0.298812689 0.290434835 0.428879665 0.74807655 0.511688245 0.631578865 0.503509195 0.715242176 0.547496041 0.366414721 0.801397363 0.954728662 0.785032933 0.467317767 0.269302051
"PI(P-20:0/22:4(7Z,10Z,13Z,16Z))" 2.098568425 2.267083437 2.100044806 1.983597692 1.944431661 1.949022031 0.262974018 0.183239561 0.146741675 0.394880415 0.159244018 0.242773621 0.217884961 0.196889518 0.192624834 0.205519148 0.235676764 0.537754075 0.374172722 0.24484424 0.136015206
Guanosine diphosphate 0.337845651 0.375062299 0.364137876 0.255877452 0.271556287 0.25646421 0.030545961 0.032025821 0.024318696 0.051725253 0.0400094 0.050851943 0.049791257 0.043786502 0.034809494 0.022746965 0.048046866 0.115215114 0.051517444 0.039459166 0.023254184
PG(14:0/0:0)[U] 0.243293449 0.250779714 0.216423209 0.224646601 0.211298224 0.224537206 0.015457563 0.014476524 0.019764598 0.035715783 0.026664532 0.038053137 0.033471511 0.029404534 0.021671118 0.025286184 0.046908076 0.073799608 0.048847411 0.02767324 0.021353626
Tyr Tyr Thr 0.209059009 0.198102059 0.200286926 0.186454676 0.178281495 0.208470403 0.015020293 0.017868287 0.016525956 0.029398253 0.020888002 0.024855977 0.030701458 0.023483848 0.022285999 0.019133119 0.032280249 0.06420851 0.036846017 0.017368066 0.015575498
"PA(18:3(6Z,9Z,12Z)/15:0)" 0.990328145 1.063357304 1.024436526 0.977586733 0.973114924 1.048257044 0.068244756 0.071132972 0.082138785 0.172322163 0.120652457 0.173448415 0.138371378 0.137562976 0.13334025 0.116184977 0.206883871 0.248540392 0.247308335 0.108251343 0.078859326
Menazon 0.060544323 0.059610084 0.05988166 0.052099552 0.046409939 0.046308937 0.005182634 0.004800723 0.004726104 0.008643849 0.005183918 0.009904444 0.007472579 0.007259366 0.006522366 0.005587134 0.00886391 0.01444877 0.010904235 0.007651772 0.004121307
SQDG(16:0/16:0) 7.5447656 8.281272603 7.52890609 7.375024478 7.295277314 7.223974139 0.509161967 0.589699531 0.729734323 1.465348229 0.87637256 1.380583536 1.091927898 1.083927918 0.866742029 0.741665025 1.383151016 2.10305979 1.691879979 0.884275173 0.610745908
Guanosine tetraphosphate adenosine 0.265249246 0.291183386 0.26439731 0.276611736 0.253225788 0.266134875 0.024938365 0.024140998 0.026930973 0.04663045 0.03440305 0.043780956 0.038773172 0.033230326 0.028716319 0.027727055 0.049056163 0.076461728 0.053121557 0.031473579 0.020544599
Gln Gln His 0.647961503 0.71012443 0.823351922 0.853558366 0.860126145 0.897856958 0.066034063 0.063621285 0.062496297 0.115415934 0.083409316 0.115768669 0.110648533 0.116361833 0.087204164 0.089472086 0.140361446 0.297288044 0.18391458 0.089028899 0.066052862
S-(2-Chloroacetyl)glutathione 0.199919146 0.203822689 0.222597447 0.203675856 0.201243732 0.199338587 0.02141518 0.019230104 0.032276268 0.029621277 0.024520134 0.034828115 0.033919607 0.02854845 0.018441749 0.025128429 0.041006725 0.044672867 0.035060675 0.034881475 0.016274697
Tyramine glucuronide 0.705679828 0.75804601 0.782409447 0.730886522 0.760304095 0.728799001 0.023062973 0.05674549 0.110608648 0.130959767 0.055761384 0.085938912 0.128622391 0.112742232 0.046576074 0.03687297 0.205889668 0.095264607 0.12804643 0.120047363 0.10694048
PE(18:1(11Z)/18:1(9Z)) 16.34367507 17.41815632 15.80058996 15.45983699 15.06418488 15.35150877 1.82018096 1.031213765 1.118735043 1.848977669 1.651026574 2.528023764 1.830681316 1.51716452 1.342651454 1.527914106 2.546458481 3.463284288 2.398251156 2.339130843 1.038028006
Cytidine 2'-phosphate 0.954564972 0.939554199 0.743183874 0.664574518 0.665008372 0.612206013 0.078346534 0.088699162 0.127735245 0.121542698 0.082417798 0.082772808 0.109611757 0.074764755 0.074792141 0.082864839 0.114548163 0.135018926 0.1174338 0.080867405 0.049568648
PG(18:0/16:1(9Z)) 0.672937732 0.711144003 0.767892278 0.785920282 0.77879841 0.780409766 0.094267253 0.056986273 0.098141643 0.142307448 0.053491571 0.167813984 0.089287227 0.099097367 0.072964124 0.052225291 0.133042303 0.168408398 0.108710889 0.104610354 0.061814481
"PG(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 1.999560949 2.305792148 2.283756355 2.190552254 2.199897967 2.21290379 0.33479459 0.149846374 0.24150762 0.395440849 0.181366627 0.328963177 0.283528525 0.304180471 0.225631066 0.167380936 0.354468094 0.620570059 0.419230046 0.302759019 0.226206422
"PC(MonoMe(9,5)/DiMe(11,5))" 0.561098177 0.632319889 0.574478584 0.562875688 0.507090956 0.534344485 0.121132166 0.041172887 0.040695959 0.106520422 0.047140518 0.053145957 0.055404817 0.058994732 0.047409585 0.050656133 0.061998779 0.168408546 0.103030237 0.070587487 0.041289088
Tyr Ile Gln 0.111225913 0.101617605 0.128703534 0.096307918 0.094988164 0.091440037 0.011051734 0.007441933 0.011364954 0.014259436 0.006828665 0.017037998 0.011802437 0.010292643 0.008241227 0.008094831 0.014557786 0.057411368 0.016987725 0.040477196 0.006071033
"PI(22:4(7Z,10Z,13Z,16Z)/14:1(9Z))" 2.318085162 2.579671457 2.317662555 2.427322419 2.359322675 2.266092898 0.334299775 0.208536741 0.371160111 0.442497053 0.225931621 0.363883819 0.231793145 0.291151811 0.172082862 0.198261541 0.511621059 0.465980285 0.372857504 0.337441729 0.227842633
Isoferulic acid 3-sulfate 0.405036047 0.365524648 0.351160595 0.339964542 0.332826183 0.381475118 0.038981444 0.032242087 0.044722799 0.059790228 0.036248405 0.066701085 0.101589517 0.047547667 0.036327013 0.046442315 0.063680343 0.181652953 0.073961685 0.045809192 0.033236354
"PI(O-16:0/22:4(7Z,10Z,13Z,16Z))" 1.526862461 1.620974302 1.559659434 1.393333038 1.421328985 1.403479058 0.165719538 0.139342407 0.162252557 0.295745293 0.146133945 0.264532844 0.187100786 0.193470503 0.160771096 0.135835239 0.265970904 0.370031244 0.279785452 0.182603889 0.096723293
"PI(18:3(9Z,12Z,15Z)/22:3(10Z,13Z,16Z))" 4.686100208 5.057761823 4.778618465 4.530175206 4.587997921 4.645759693 1.058064099 0.398997354 0.43938722 1.002767218 0.416004444 0.636751366 0.488250462 0.624960554 0.454664985 0.448266712 0.55247663 0.92430744 0.789171694 0.662918631 0.287339677
"PG(20:4(5Z,8Z,11Z,14Z)/22:1(11Z))" 41.09674929 43.84300659 41.34919842 39.36765266 39.94761715 39.98241823 9.632329978 3.452546159 2.906772697 9.155337882 3.664832424 4.133602643 3.769784504 4.793092962 3.789684406 4.040358807 4.164105543 11.17887844 7.59288307 6.420251131 2.618310099
Isorhamnetin 3-glucuronide-7-sulfate 0.618522347 0.614670447 0.586341691 0.52676094 0.541095483 0.538920634 0.056639277 0.05600993 0.060448893 0.097681228 0.067224321 0.093859228 0.076141831 0.069717891 0.061751885 0.043958728 0.082465208 0.138607335 0.116735433 0.069634692 0.042751384
Parapyruvate;4-Hydroxy-4-methyl-2-oxoglutarate 0.381845986 0.402023035 0.389208381 0.367510344 0.402956136 0.336115698 0.027213274 0.045101456 0.053089337 0.053754618 0.031512434 0.050725839 0.090491354 0.036959013 0.041139086 0.049554556 0.061094064 0.118945891 0.059458831 0.045320923 0.027068826
"PS(22:4(7Z,10Z,13Z,16Z)/19:0)" 13.57007253 14.42770135 13.56725088 12.84610851 12.99572813 13.06187606 2.854859037 1.100445362 0.915861843 2.871842922 1.166837817 1.173029799 1.245681156 1.55614711 1.209792749 1.33605486 1.31693253 3.717465404 2.613358666 1.890271548 0.919636311
"PS(18:2(9Z,12Z)/18:2(9Z,12Z))[U]" 1.326390588 1.603967585 1.755292542 1.744544431 1.767865075 1.734726724 0.213541713 0.111832571 0.215214916 0.286742214 0.140035399 0.383587987 0.193878793 0.233873544 0.168894542 0.114028968 0.284429442 0.367304133 0.231222518 0.252330178 0.131203168
"PS(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 8.907290104 10.1530004 10.74487018 10.30274877 10.787939 10.90454067 1.166263065 0.790258486 0.956889628 1.974228626 0.955586525 1.614824243 1.024353327 1.474525346 0.842426127 0.915041858 1.540570315 2.710185727 1.780210852 1.816627201 0.68471022
PI(18:1(9Z)/16:0) 4.686283341 5.58624355 5.71262944 5.709407985 5.743253492 5.841904338 0.922574238 0.386588714 0.509853293 1.068055467 0.477728069 0.797904064 0.523099306 0.770688441 0.420287547 0.396870775 0.846615508 1.392160343 0.921202158 0.903227156 0.398621564
"PGP(22:5(4Z,7Z,10Z,13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z))" 0.257228444 0.277469186 0.261058429 0.260102306 0.245641013 0.257626935 0.023901105 0.023732089 0.034828148 0.043859321 0.021774435 0.038982514 0.033750677 0.033220271 0.029047203 0.023540398 0.048088486 0.067466514 0.049170977 0.030709206 0.022112109
Garcinia acid 4.306651388 3.75845405 3.382753771 3.158098548 3.137344137 3.924409564 0.300654497 0.315507542 0.360039685 0.554879931 0.37384062 0.593342666 0.505014256 0.449466898 0.374126518 0.42164293 0.630577148 0.969254494 0.84796841 0.421174902 0.259581773
"PIM1(17:0/16:2(9Z,12Z))" 0.276696941 0.269221454 0.260673983 0.241242475 0.251181971 0.238742691 0.027751613 0.018770781 0.021946789 0.044419243 0.022135528 0.031954059 0.03005742 0.029818694 0.021303669 0.024292406 0.038003169 0.087260286 0.047140198 0.028653353 0.018972134
"PE(22:5(7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z))" 2.161636834 2.353651846 2.094328083 2.035522808 2.00824519 2.068744023 0.225666953 0.186086294 0.198378885 0.474844449 0.254338149 0.364208074 0.221595108 0.299508523 0.192543937 0.206243323 0.374584115 0.425561551 0.399007815 0.398462651 0.113216536
"PE(20:4(8Z,11Z,14Z,17Z)/18:3(6Z,9Z,12Z))" 14.32540041 15.49838641 14.46611081 13.87245429 13.69635591 13.76055921 2.028438803 1.25441537 2.14628934 2.499419212 1.678234275 2.315147816 1.295759136 1.345209771 1.088632621 1.606764583 2.582108674 2.498971659 2.132440673 1.922749934 1.034706772
"PI(16:0/22:4(7Z,10Z,13Z,16Z))" 184.1829912 197.9484003 189.9555803 181.1136934 183.3222384 183.6340513 43.95172267 16.14019234 13.84401442 41.73352286 17.02340411 22.78277239 16.52080984 22.01373154 17.69531443 18.19513989 18.90641791 48.85790114 31.49814395 32.41127976 10.16741311
"DG(21:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2]" 7.877190967 8.551175824 7.870815509 7.784144011 7.613996693 7.657959187 0.902530664 0.682369205 0.619698076 2.276510688 0.610818551 1.070856118 0.84487429 0.727959197 0.834057502 0.777388339 0.736071267 0.942381826 1.484304916 1.071310172 0.345055473
"PE(18:4(6Z,9Z,12Z,15Z)/20:4(8Z,11Z,14Z,17Z))" 0.384919955 0.402699956 0.405312349 0.366425239 0.355782374 0.362646755 0.05279792 0.035001588 0.090508023 0.061680525 0.043909388 0.068229067 0.034218604 0.031159012 0.026969835 0.045673752 0.088161145 0.055035489 0.053588838 0.04737218 0.021473377
LysoPA(i-19:0/0:0) 0.028431728 0.023878838 0.029338558 0.026088142 0.029140305 0.030792371 0.001207428 0.00168621 0.004111852 0.005991209 0.002170393 0.005155712 0.005076537 0.004621395 0.003460062 0.002575107 0.005530831 0.005881957 0.006995874 0.003283499 0.002666952
Lys Lys Ile 0.028475783 0.028986418 0.028599275 0.02289686 0.025366831 0.027287161 0.00299075 0.001857733 0.002681866 0.00369152 0.002203257 0.004002328 0.002746851 0.003223568 0.001898307 0.002628256 0.004435392 0.013542327 0.004449975 0.009349972 0.002065816
Leu Cys Ser 0.727888762 0.711131874 0.673494221 0.653921984 0.639877011 0.635849366 0.053146874 0.082909831 0.095653187 0.127024949 0.062712852 0.113579201 0.082807529 0.09746268 0.068539893 0.049764385 0.109959035 0.16661495 0.111786784 0.103485538 0.045928319
"PA(22:2(13Z,16Z)/16:1(9Z))" 6.817307649 7.428641441 6.87237968 6.657496544 6.540964946 6.478559727 0.982379937 0.593802734 1.038522269 1.195877736 0.805718508 1.111141058 0.611003889 0.638934319 0.517996771 0.770015269 1.230285089 1.189903007 1.015186412 0.911546672 0.491708107
PIM1(16:0/14:0) 2.268492057 2.453843632 2.261052601 2.206825067 2.172458257 2.132317393 0.169879371 0.24638324 0.160837104 0.344859582 0.234144594 0.419497692 0.299981584 0.3065781 0.231305999 0.251124926 0.385998569 0.597302821 0.469612916 0.29701037 0.196340511
"PI(18:2(9Z,12Z)/18:2(9Z,12Z))" 29.39477065 31.01224571 29.29027033 27.83836011 27.46489214 27.46230229 5.701576146 2.216572521 3.42617644 5.681958772 2.545007514 3.736044363 2.782048044 3.753521424 2.638015026 2.379270426 4.244371029 7.467738731 4.851232635 4.016445333 2.54254483
"PC(18:3(9Z,12Z,15Z)/16:1(9Z))" 0.33713477 0.247724053 0.337714386 0.270414558 0.27503895 0.327495811 0.0294726 0.026083242 0.034893549 0.092692239 0.031759327 0.0545992 0.032255015 0.040897355 0.036707857 0.025910185 0.038759071 0.071696633 0.051033751 0.060994244 0.017682735
Isorhamnetin 3-O-[b-D-xylopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 0.379013216 0.393153718 0.384692005 0.323055098 0.323881811 0.32554021 0.041410991 0.042311938 0.035134533 0.059129938 0.039274911 0.066093461 0.060313373 0.048392008 0.033452875 0.031906976 0.055511672 0.102502396 0.061225046 0.043114164 0.024048143
L-threo-3-Methylmalate 0.131295436 0.116027789 0.109652812 0.099682735 0.118116695 0.111419597 0.008959843 0.009891821 0.011988975 0.018923267 0.012523583 0.018771684 0.015273497 0.015343207 0.012080937 0.0122495 0.018691234 0.03467194 0.024614578 0.014400609 0.00970461
"PE(MonoMe(9,5)/DiMe(9,5))" 1.57811687 1.741098284 1.903581017 1.754204592 1.852904886 1.823652437 0.140428581 0.14133514 0.243623848 0.272859941 0.176933626 0.383271211 0.217370439 0.225005774 0.18621413 0.156702637 0.406626653 0.445706599 0.297242595 0.21357653 0.180862702
"N5,N10-Methenyltetrahydrofolic acid" 0.190871407 0.195322026 0.188193884 0.186249442 0.172086591 0.182783527 0.022046865 0.016902642 0.019775506 0.029139017 0.021384284 0.034299244 0.022439603 0.022335085 0.019552378 0.016199866 0.02749607 0.042941983 0.036710451 0.022232824 0.013569525
DG(20:1n9/0:0/18:2n6) 0.258358416 0.267316369 0.237079002 0.226809963 0.204578751 0.223620535 0.031891662 0.019220681 0.021563345 0.034355877 0.025493914 0.035772141 0.03207799 0.028915611 0.024985912 0.023582153 0.035136516 0.0691432 0.040938831 0.029433517 0.016574384
Taurine 9.916023311 9.729606493 9.313857323 8.610845672 8.846403621 9.232136486 1.194662316 0.829981996 1.015483095 1.289193719 1.016369838 1.194725005 1.812805733 1.108985871 1.051539861 1.324670601 1.674957863 2.733515274 1.400038921 1.126271774 0.750394379
"PI(20:0/20:3(8Z,11Z,14Z))" 2.489658062 2.676632181 2.477187423 2.341575801 2.345822275 2.408377406 0.594066122 0.195062897 0.160787084 0.505618714 0.207038535 0.195543824 0.213229673 0.273035852 0.20880862 0.224921371 0.236387691 0.723319736 0.453043134 0.307477264 0.17545514
"PE(15:0/18:4(6Z,9Z,12Z,15Z))" 0.052545009 0.058223415 0.049778028 0.037557933 0.041234396 0.038381007 0.009284851 0.00462058 0.005352216 0.010720344 0.004763846 0.008439487 0.005385167 0.006087196 0.004754344 0.003606544 0.006477905 0.010319962 0.006732994 0.006257345 0.003171294
"PE(22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 0.707834181 0.899690208 0.612955129 0.677469774 0.412825423 0.750241254 0.029846422 0.083289592 0.050020939 0.11186013 0.070271277 0.144910576 0.085121019 0.096496994 0.08278861 0.079528147 0.18114821 0.176377196 0.16361118 0.107705326 0.050169713
"PA(24:1(15Z)/22:5(4Z,7Z,10Z,13Z,16Z))" 18.12031244 19.64543316 17.82259593 17.18095027 16.84391835 17.05348772 1.271005825 1.710964346 1.760216409 2.659762935 1.783515212 2.8245673 2.432586189 2.240282892 2.057953028 1.913188821 2.855479986 4.974315901 3.54631226 2.158887547 1.623342166
"PA(22:4(7Z,10Z,13Z,16Z)/16:0)" 0.178445146 0.2056973 0.178966018 0.186131799 0.190949677 0.184205102 0.026410056 0.017352915 0.039872293 0.033896007 0.022615258 0.033329208 0.017687759 0.019111097 0.014206085 0.022201826 0.041481564 0.032512122 0.030312314 0.023713319 0.011466042
SM(d16:1/17:0) 3.642573886 3.928192772 3.638536426 3.590759123 3.530624339 3.498176403 0.451595759 0.312143223 0.299590671 1.045319069 0.306007342 0.498128244 0.382779701 0.364777373 0.387264357 0.359481604 0.353737864 0.44097814 0.673718125 0.495930391 0.17183874
PE(P-16:0/16:0) 0.112358091 0.126248894 0.106949181 0.096103592 0.086191972 0.113337487 0.0136239 0.007487992 0.011583496 0.01558065 0.011678086 0.01264561 0.010797571 0.01276472 0.00961203 0.011760703 0.016040455 0.030608487 0.022376756 0.014930732 0.007334259
"DG(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)[iso2]" 1.285890773 1.475328334 1.365498556 1.291690157 1.288656862 1.270035627 0.140445405 0.115732717 0.113861056 0.220170735 0.15687359 0.244234714 0.152250282 0.187801663 0.117228734 0.184084459 0.217147147 0.295863932 0.262017931 0.175720711 0.091806109
Ser-Trp-OH 0.119648634 0.132533954 0.119022553 0.096988452 0.106125202 0.112026415 0.008658683 0.010381138 0.011249529 0.018953702 0.012237853 0.018367679 0.01819557 0.01431547 0.011034684 0.010813145 0.024348078 0.030948822 0.02356779 0.010961853 0.009067627
"PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/15:0)" 0.364179875 0.351623134 0.263516998 0.210085798 0.197999852 0.200498016 0.05754882 0.022791701 0.032441414 0.050934072 0.027690308 0.042951531 0.026491718 0.032658286 0.017803243 0.017425578 0.031801176 0.043090896 0.033081006 0.036304839 0.016211117
"PI(P-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 0.388795464 0.40473447 0.412773196 0.354474415 0.348798328 0.319368389 0.032739173 0.032232684 0.042986343 0.05759825 0.034332987 0.046699071 0.049933911 0.044636067 0.037651771 0.044506621 0.060810865 0.152948188 0.074953875 0.044318813 0.029423654
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name RT m/z Adduct PPM.Error Molecular.Weight Formula Kegg HMDB LipidMaps Metlin PubChem
Taurolithocholic acid 3-glucuronide 1.05 658.329 M-H 4 659.333937 C32H53NO11S LMST05040009 57995
LysoPC(22:1(13Z)) 1.66 612.3763 M+Cl 7 577.4107398 C30H60NO7P HMDB0010399 LMGP01050141 61708 53480471
PI(19:1(9Z)/0:0) 1.47 647.2933 M+Cl 6 612.327469 C28H53O12P LMGP06050018 81183
DHAP(6:0) 0.54 267.065 M-H 4 268.0711894 C9H17O7P HMDB0011679 62418 53481026
"PI(20:3(8Z,11Z,14Z)/0:0)" 1.28 621.3002 M-H 7 622.311818 C29H51O12P LMGP06050021 81186
Thr Gly Gly 0.56 268.0697 M+Cl 4 233.10117 C8H15N3O5 15962
Trp Trp Trp 4.47 575.2435 M-H 4 576.2485 C33H32N6O4 21267
Ganglioside GA2 (d18:1/18:0) 1.64 1091.7219 M-H 1 1092.728415 C56H104N2O18 HMDB0004891 7148 22833616
"TG(20:5(5Z,8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 1.65 1031.6967 M+Cl 7 996.7206908 C67H96O6 HMDB0055799 131766307
Gulonic acid 0.59 195.0495 M-H 8 196.0583 C6H12O7 344
Tyr Trp Arg 0.8 522.2469 M-H 0 523.25432 C26H33N7O5 15960
"MG(0:0/20:4(5Z,8Z,11Z,14Z)/0:0)" 10.99 377.2706 M-H 2 378.2770097 C23H38O4 C13856 HMDB0004666 LMGL01010023 43423 5282280
Cyclolinopeptide A 1.16 1038.6491 M-H 9 1039.647025 C57H85N9O9 HMDB0038675 93330 131752420
Isorhamnetin 0.58 351.0273 M+Cl 1 316.0583027 C16H12O7 C10084 HMDB0002655 LMPK12110002 3445 5281654
"CL(8:0/8:0/11:0/18:2(9Z,11Z))" 1.68 1081.6448 M-H 8 1082.643576 C54H100O17P2 HMDB0116884 131823493
CL(8:0/8:0/12:0/12:0) 1.21 1015.5834 M-H 6 1016.596626 C49H94O17P2 HMDB0116899 131823508
Fructosamine 0.53 214.0478 M+Cl 5 179.0793725 C6H13NO5 HMDB0002030 58080 20484
"PA(22:2(13Z,16Z)/18:0)" 7.52 791.5364 M+Cl 0 756.5669066 C43H81O8P HMDB0115301 LMGP10010766 81932 52929359
PC(15:0/0:0)[S] 1.15 480.3085 M-H 2 481.3168394 C23H48NO7P 40283
Dihyroxy-1H-indole glucuronide I 0.57 360.0497 M+Cl 2 325.0797665 C14H15NO8 HMDB0059997 124202061
Tumonoic Acid H 1.14 482.3086 M-H 8 483.3196 C26H45NO7 65436
PC(O-18:1(9E)/0:0)[S] 1.17 542.3343 M+Cl 8 507.368875 C26H54NO6P 40373
PC(O-15:0/2:0)[U] 1.64 508.3398 M-H 2 509.3481395 C25H52NO7P 40054
CL(8:0/10:0/12:0/12:0) 1.17 1079.6033 M+Cl 6 1044.627926 C51H98O17P2 HMDB0117494 131824103
Prostaglandin E2-PEG11-biotin 1.16 1103.6403 M-H 1 1104.64912 C54H96N4O17S 63000
Pantetheine 4'-phosphate 0.6 357.0897 M-H 2 358.0963583 C11H23N2O7PS HMDB0001416 398 987
"PS(20:2(11Z,14Z)/0:0)" 1.75 548.2957 M-H 7 549.306672 C26H48NO9P LMGP03050021 78848
N-Acetyl-8-O-methyl-Neuraminic acid 0.6 358.0885 M+Cl 8 323.12163 C12H21NO9 5736
gamma-Glutamyl-Se-methylselenocysteine;5-L-Glutamyl-Se-methylselenocysteine 9.61 346.9915 M+Cl 1 312.0224 C9H16N2O5Se C05695 49787003
"PE(22:5(4Z,7Z,10Z,13Z,16Z)/20:1(11Z))" 7.96 818.5643 M-H 8 819.5778051 C47H82NO8P HMDB0009626 61015 53479922
CL(8:0/10:0/13:0/13:0) 1.76 1071.6425 M-H 9 1072.659226 C53H102O17P2 HMDB0117557 131824166
PC(O-18:0/O-2:1(1E)) 1.65 570.3658 M+Cl 7 535.4001751 C28H58NO6P 40228
"PI(19:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))" 7.37 931.5164 M+Cl 6 896.541484 C48H81O13P LMGP06010472 80494
PG(22:1(11Z)/0:0) 2.09 601.3251 M+Cl 5 566.358374 C28H55O9P LMGP04050026 80014
PI(18:0/0:0) 2.09 599.3195 M-H 1 600.3274637 C27H53O12P HMDB0240261 LMGP06050004 46746
enantio-PAF C-16 1.65 558.329 M+Cl 8 523.3637704 C26H54NO7P 43413
PS(21:0/0:0) 2.09 602.322 M+Cl 2 567.353622 C27H54NO9P LMGP03050026 78853
Galß1-4GlcNAcß-Sp 0.5 487.1407 M+Cl 9 452.17546 C16H28N4O11 3568
"PI(18:4(6Z,9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z))" 7.44 905.5119 M-H 7 906.525834 C49H79O13P LMGP06010422 80444
Asn-Asp-OH 0.73 354.0604 M-H 7 355.06518 C13H13N3O9 65047
Gangleoidin Acetate 9.61 488.9943 M+Cl 6 454.02222 C20H16Cl2O8 44208
"PS(DiMe(13,5)/DiMe(11,3))" 8.14 956.5336 M+Cl 10 921.5731137 C50H84NO12P HMDB0061570 131770260
"LysoPE(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z))" 0.91 552.3096 M-H 0 553.3168394 C29H48NO7P HMDB0011499 LMGP02050063 62287 53480948
PA(20:0/a-17:0) 7.39 753.5224 M+Cl 2 718.5512565 C40H79O8P HMDB0115631 131822287
Retinoyl b-glucuronide 2.38 511.2105 M+Cl 0 476.2410181 C26H36O8 C11061 HMDB0003141 2280 5281877
"(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" 9.61 899.0068 M+Cl 5 864.0327374 C34H24O25S HMDB0129875 131836099
"PS(20:2(11Z,14Z)/21:0)" 8.04 856.5991 M-H 10 857.614588 C47H88NO10P LMGP03010583 78247
D-Xylose-5-phosphate 2.82 264.9896 M+Cl 5 230.01915 C5H11O8P C06814 3371 441187
PG(P-20:0/13:0) 8.67 719.5279 M-H 6 720.530524 C39H77O9P LMGP04030057 79961
UDP-6-sulfoquinovose 9.59 629.0039 M-H 9 630.0169 C15H24N2O19P2S C11521 443244
"PG(18:3(6Z,9Z,12Z)/22:0)" 7.43 863.5555 M+Cl 2 828.588039 C46H85O10P LMGP04010392 79217
Oxalosuccinic acid 10.25 189.0058 M-H 9 190.0113525 C6H6O7 C05379 HMDB0003974 3326 972
PS(15:0/22:1(13Z)) 7.71 802.5562 M-H 5 803.5676348 C43H82NO10P HMDB0112335 131819718
Phenylglyoxylic acid 9.61 184.9998 M+Cl 9 150.0316941 C8H6O3 C02137 HMDB0001587 58059 11915
"PA(22:2(13Z,16Z)/22:4(7Z,10Z,13Z,16Z))" 7.71 803.5597 M-H 0 804.5669066 C47H81O8P HMDB0115317 LMGP10010784 81950 52929377
Pentagastrin 2.02 766.3287 M-H 6 767.3312469 C37H49N7O9S HMDB0014329 85340 444007
PE(16:0/18:1(9Z))-15-isoLG pyrrole 1.63 1032.7193 M-H 8 1033.734703 C59H104NO11P LMGP00000059 75591
CoA(26:0(3OH[S])) 8.25 1160.4895 M-H 0 1161.49629 C47H86N7O18P3S 97419
Phenylephrine 3-O-sulfate 0.61 246.043 M-H 5 247.05144 C9H13NO5S 711
PIM2(17:0/16:0) 0.98 1183.6175 M+Cl 1 1148.647133 C54H101O23P LMGP15010057
N-Acetylaspartylglutamylglutamate;N-Acetyl-L-aspartyl-L-glutamyl-L-glutamate;NAAG2 0.54 432.1221 M-H 9 433.1333 C16H23N3O11 C20776
Uridine diphosphate glucuronic acid 9.61 615.0015 M+Cl 4 580.0342849 C15H22N2O18P2 C00167 HMDB0000935 5884 17473
N2-Succinyl-L-glutamic acid 5-semialdehyde 0.43 230.0656 M-H 6 231.0742872 C9H13NO6 C05932 HMDB0001180 5063 440848
Yakuchinone A;Yakuchinone-A 6.85 311.1673 M-H 7 312.1725 C20H24O3 C20211
"PE(MonoMe(11,5)/MonoMe(11,5))" 7.55 850.5561 M-H 5 851.5676344 C47H82NO10P HMDB0061531 131770203
PI(19:0/16:0) 7.55 851.5592 M-H 7 852.572784 C44H85O13P LMGP06010925 80947
dTDP 2.82 401.0155 M-H 0 402.0229324 C10H16N2O11P2 C00363 HMDB0001274 3520 164628
PI(22:0/15:0) 7.89 879.5896 M-H 8 880.604084 C46H89O13P LMGP06010672 80694
D-threonic acid 0.58 135.0287 M-H 9 136.03717 C4H8O5 35473
Trp Trp Ile 1.76 538.2249 M+Cl 4 503.25326 C28H33N5O4 19970
Gly-Ala-OH 0.65 289.0234 M+Cl 0 254.05389 C10H10N2O6 64989
PS(18:0/19:0)[U] 7.9 804.5698 M-H 8 805.58328 C43H84NO10P 40822
"PI(20:4(5Z,8Z,11Z,14Z)/0:0)" 1.17 619.2882 M-H 1 620.296168 C29H49O12P LMGP06050006 46748
PE(16:1(9Z)/22:1(13Z)) 7.88 806.5426 M+Cl 6 771.5778051 C43H82NO8P HMDB0008974 60403 53479600
"PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z))" 7.51 929.5236 M-H 5 930.525834 C51H79O13P LMGP06010808 80830
"PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 0.95 524.2775 M-H 1 525.2855393 C27H44NO7P HMDB0011526 LMGP02050013 77679 52925132
Succinyl sulfathiazole 7.34 389.9957 M+Cl 9 355.02966 C13H13N3O5S2 C11745 44631 5315
Ser Ser Cys 0.59 330.0508 M+Cl 8 295.08381 C9H17N3O6S 16555
"PE-NMe2(22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 8.04 906.5789 M+Cl 0 871.6091057 C51H86NO8P HMDB0114492 131821599
Guanosine pentaphosphate adenosine 2.82 931.0071 M-H 5 932.0095098 C20H29N10O23P5 HMDB0001472 58049 6852180
Pentasine 1.66 688.3158 M+Cl 7 653.3510168 C30H49N6O10 HMDB0029803 86510 131750910
SM(d16:1/23:0) 8.79 807.6165 M+Cl 2 772.645826 C44H89N2O6P LMSP03010065 83765
"PI(19:0/20:5(5Z,8Z,11Z,14Z,17Z))" 7.81 897.5565 M-H 7 898.557134 C48H83O13P LMGP06010441 80463
TG(22:1(13Z)/15:0/o-18:0) 10.06 923.8241 M+Cl 4 888.8509767 C58H112O5 HMDB0051441 131762172
Statil 7.33 388.9905 M-H 10 390.00153 C17H12BrFN2O3 44298
Cyananin 9.53 378.9889 M-H 1 379.9966769 C16H10Cl2N2O5 HMDB0037985 366721
"PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/24:1(15Z))" 7.78 829.5743 M-H 1 830.5825566 C49H83O8P HMDB0115427 131822165
"TG(20:1(11Z)/o-18:0/20:4(5Z,8Z,11Z,14Z))" 10.05 957.8073 M+Cl 3 922.8353266 C61H110O5 HMDB0050859 131761590
PC(13:0/0:0)[U] 1.23 452.2776 M-H 1 453.2855393 C21H44NO7P 40277
PS(17:1(9Z)/22:1(11Z)) 7.76 828.5698 M-H 7 829.583288 C45H84NO10P LMGP03010274 77938
PC(O-14:0/2:0)[U] 1.35 494.3206 M-H 9 495.3324895 C24H50NO7P 40049
"PA(22:5(4Z,7Z,10Z,13Z,16Z)/22:0)" 7.92 805.5753 M-H 0 806.5825566 C47H83O8P HMDB0115367 131822124
Galacturonic acid 0.7 229.0103 M+Cl 9 194.04265 C6H10O7 45875
PG(21:0/0:0) 0.94 589.3285 M+Cl 1 554.358374 C27H55O9P LMGP04050029 80017
PIM1(17:0/16:0) 1.74 985.5876 M-H 1 986.594308 C48H91O18P LMGP15010009
Neuromedin N (1-4) 1.06 503.2918 M-H 9 504.294785 C26H40N4O6 HMDB0013021 53481582
"TG(19:0/22:5(7Z,10Z,13Z,16Z,19Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3]" 10.06 1031.7765 M+Cl 8 996.814592 C66H108O6 LMGL03012422 38920
"PIM2(18:0/16:2(9Z,12Z))" 0.96 1157.6313 M-H 6 1158.631483 C55H99O23P LMGP15010065
LTC4 1.21 624.2929 M-H 5 625.3033008 C30H47N3O9S C02166 HMDB0001198 LMFA03020003 3681 5280493
Serylmethionine 10.22 235.0781 M-H 10 236.0830777 C8H16N2O4S HMDB0029045 85938 14843114
PC(16:0/3:1(2E)) 1.15 584.317 M+Cl 8 549.343057 C27H52NO8P LMGP01010668 39409
DL-Glyceraldehyde 2-Phosphate 9.65 168.9902 M-H 3 169.99802 C3H7O6P 103468
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 7.36 568.9982 M+Cl 0 534.02881 C14H20N2O16P2 C16155 63217 17756767
"PI(15:1(9Z)/22:2(13Z,16Z))" 7.9 873.5542 M-H 5 874.557134 C46H83O13P LMGP06010157 80179
"PIM1(19:2(9Z,12Z)/18:1(9Z))" 0.98 1071.5786 M+Cl 1 1036.609958 C52H93O18P LMGP15010049
D-Ribose 1-diphosphate 0.25 292.9853 M-H 7 293.99057 C5H12O10P2 C06248 66359 440963
"PE(22:4(7Z,10Z,13Z,16Z)/0:0)" 0.95 528.3078 M-H 3 529.3168394 C27H48NO7P HMDB0011523 LMGP02050014 77680 52925133
LysoPA(i-20:0/0:0) 0.98 501.2787 M+Cl 7 466.3059409 C23H47O7P HMDB0114767 17786813
UDP-N-acetyl-D-galactosamine 4-sulfate 9.61 722.0041 M+Cl 5 687.03838 C17H27N3O20P2S C04426 66179 3082012
NeuAcalpha2-3Galbeta-Cer(d18:1/24:1(15Z)) 10.06 1099.7564 M-H 6 1100.769889 C59H108N2O16 LMSP0601AA07 56053
PI(16:0/20:0) 7.28 901.5552 M+Cl 3 866.5884294 C45H87O13P HMDB0009785 LMGP06010942 61170
PC(O-14:1(1E)/0:0) 5.57 486.278 M+Cl 5 451.306277 C22H46NO6P LMGP01070001 40397
"PS(O-18:0/20:4(5Z,8Z,11Z,14Z))" 8.02 796.5548 M-H 6 797.557073 C44H80NO9P LMGP03020071 78718
Withaperuvin C 1.22 521.2291 M+Cl 4 486.2617536 C28H38O7 HMDB0034077 89699 14860927
"PC(8:2(2E,4E)/8:2(2E,4E))" 1.28 536.2232 M+Cl 9 501.249157 C24H40NO8P LMGP01011254 39988
Megalomicin B 7.89 953.5314 M+Cl 5 918.566439 C46H82N2O16 C11986 LMPK04000027 40991
"TG(22:5(4Z,7Z,10Z,13Z,16Z)/20:3n6/o-18:0)" 10.06 979.7871 M+Cl 2 944.8196766 C63H108O5 HMDB0055060 131765604
PG(O-18:0/21:0) 8.74 805.6263 M-H 8 806.640074 C45H91O9P LMGP04020037 79848
"PIP(18:3(6Z,9Z,12Z)/18:1(11Z))" 7.3 1011.5277 M-H 6 1012.528939 C48H86O18P2 HMDB0009994 61375 131750502
Pyridoxal 5'-phosphate 0.49 281.9921 M+Cl 8 247.0245736 C8H10NO6P C00018 HMDB0001491 235 1051
Asn-Abu-OH 0.58 324.0867 M-H 9 325.091 C13H15N3O7 65287
Ganglioside GA2 (d18:1/12:0) 1.64 1007.6241 M-H 3 1008.634514 C50H92N2O18 HMDB0004888 7145 22833614
Fe-coproporphyrin III;Coproheme III 1.47 707.1836 M-H 4 708.1883 C36H36FeN4O8 C21284
Hexacosanoyl-CoA 8.24 1180.4779 M+Cl 6 1145.50138 C47H86N7O17P3S 58410
"PE(DiMe(13,5)/DiMe(9,5))" 7.88 878.5845 M-H 8 879.5989345 C49H86NO10P HMDB0061493 131770165
CL(8:0/8:0/8:0/15:0) 0.99 1001.5648 M-H 9 1002.580975 C48H92O17P2 HMDB0116807 131823416
Fe-enterobactin;Fe-enterochlin 9.57 754.0009 M+Cl 1 719.0322 C30H21N3O15.Fe C06230
Gly Cys Ser 0.46 264.0682 M-H 8 265.07324 C8H15N3O5S 17278
"Glycerol 1,2-cyclic phosphate;1,3,2-Dioxaphospholane-4-methanol" 9.53 152.9973 M-H 10 154.00311 C3H7O5P C03947 66085 440171
Guanosine hexaphosphate adenosine 10.06 1046.9449 M+Cl 0 1011.97584 C20H30N10O26P6 HMDB0001541 58056 16038493
"CL(1'-[18:2(9Z,12Z)/0:0],3'-[18:2(9Z,12Z)/0:0])" 10.79 923.4981 M-H 8 924.512902 C45H82O15P2 LMGP12070001 82366
"TG(20:4(5Z,8Z,11Z,14Z)/22:1(13Z)/20:4(5Z,8Z,11Z,14Z))" 10.06 983.8073 M-H 0 984.8145912 C65H108O6 HMDB0054155 131764767
TG(24:0/20:1(11Z)/24:0) 6.96 1084.0161 M-H 10 1085.033692 C71H136O6 HMDB0047269 131758112
"PGP(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 10.79 945.4765 M-H 8 946.4761165 C50H76O13P2 HMDB0116480 131823135
omega-COOH-tetranor-LTE3 0.68 410.0008 M+Cl 2 375.0308099 C15H16Cl3N3O2 C11182 HMDB0062513 68898 73665
"PA(20:3(5Z,8Z,11Z)/14:0)" 7.3 669.4511 M-H 2 670.4573561 C37H67O8P HMDB0115118 131821985
PA(a-25:0/i-24:0) 9 921.7072 M+Cl 1 886.7390573 C52H103O8P HMDB0115774 131822430
M(IP)2C(d18:0/16:0) 0.96 1184.6154 M-H 3 1185.618886 C52H101NO24P2 LMSP03030114 103243
"PC(22:5(7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z))" 7.94 880.5913 M-H 6 881.5934552 C52H84NO8P HMDB0008713 60159 53479389
PG(P-20:0/16:0) 7.91 797.5469 M+Cl 0 762.577474 C42H83O9P LMGP04030062 79966
"PE(20:4(5Z,8Z,11Z,14Z)/0:0)" 0.98 500.2779 M-H 1 501.2855393 C25H44NO7P HMDB0011517 LMGP02050009 46715 42607465
Methylcysteine 2.77 134.0269 M-H 9 135.0353992 C4H9NO2S HMDB0002108 6490 7058174
Phosphoribosyl-ATP 9.59 719.0033 M-H 2 720.0121593 C15H26N5O20P4 HMDB0003665 1009
"PC(20:4(5Z,8Z,11Z,14Z)/0:0)" 0.94 578.2974 M+Cl 8 543.3324895 C28H50NO7P HMDB0010395 LMGP01050048 61705 24779476
TG(22:0/o-18:0/22:0) 0.52 1023.9463 M+Cl 1 988.9761772 C65H128O5 HMDB0046981 131757825
Tauropine;N2-(D-1-Carboxyethyl)taurine 1.8 196.0293 M-H 4 197.03579 C5H11NO5S C01616 65620 3082376
"TG(18:3(9Z,12Z,15Z)/24:0/18:3(9Z,12Z,15Z))" 10.05 997.8064 M+Cl 7 962.8302413 C63H110O6 HMDB0055190 131765728
PE(22:1(13Z)/14:0) 7.92 744.5482 M-H 9 745.5621551 C41H80NO8P HMDB0009514 60903 53479852
PIP(20:1(11Z)/18:1(9Z)) 8.18 969.5518 M-H 4 970.5547598 C47H88O16P2 HMDB0010000 61381 131750506
N-palmitoyl tyrosine 1.24 454.2726 M+Cl 1 419.3035588 C25H41NO4 HMDB0062340 LMFA08020098 75480 6710112
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 M-H 4 665.3903 C32H60NO11P
PC(16:1(9Z)/0:0)[U] 1.46 492.3139 M-H 9 493.3168394 C24H48NO7P 40289
Deoxyadenosine triphosphate 9.63 489.9983 M-H 10 491.0008305 C10H16N5O12P3 C00131 HMDB0001532 3582 15993
PA(15:1(9Z)/0:0) 1.51 393.2065 M-H 4 394.212043 C18H35O7P LMGP10050021 82340
"PA(22:1(13Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 7.33 837.5282 M+Cl 9 802.5512565 C47H79O8P HMDB0115293 131822087
trans-Aconitic acid 9.62 208.9867 M+Cl 5 174.0164379 C6H6O6 C02341 HMDB0000958 3771 444212
Diadenosine pentaphosphate 2.82 915.0093 M-H 2 916.0145952 C20H29N10O22P5 HMDB0001192 58030 53477724
Cyclolinopeptide H 7.35 1080.5013 M-H 4 1081.512916 C56H75N9O9S2 HMDB0036553 91634 6398540
PI(16:0/0:0) 1.48 571.2897 M-H 1 572.296168 C25H49O12P LMGP06050002 46744
"TG(20:0/18:2(9Z,12Z)/20:3n6)" 10.06 949.8192 M-H 4 950.8302413 C62H110O6 HMDB0045881 131756852
"PS(MonoMe(13,5)/DiMe(13,5))" 1.74 962.6124 M-H 0 963.6200639 C53H90NO12P HMDB0061617 131770354
Uridine triphosphate 0.42 518.9425 M+Cl 9 483.9685274 C9H15N2O15P3 C00075 HMDB0000285 3579 6133
"PI(22:4(7Z,10Z,13Z,16Z)/20:5(5Z,8Z,11Z,14Z,17Z))" 7.95 931.5382 M-H 4 932.541484 C51H81O13P LMGP06010780 80802
"PE(DiMe(9,5)/MonoMe(11,5))" 7.28 836.5364 M-H 10 837.5519843 C46H80NO10P HMDB0061513 131770185
Met-Trp-OH 2.72 442.1096 M-H 4 443.11511 C21H21N3O6S 65029
L-Glutamic acid 5-phosphate 9.64 261.9905 M+Cl 7 227.0194882 C5H10NO7P C03287 HMDB0001228 63480 193475
PIM2(16:0/16:0) 8.49 1133.6229 M-H 1 1134.631483 C53H99O23P LMGP15010051
UDP-N-acetylmuramoyl-L-alanyl-D-glutamate;UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-glutamate 1.67 914.146 M+Cl 7 879.18241 C28H43N5O23P2 C00692 63457 449538
Thr Arg Glu 4.26 403.1914 M-H 8 404.20195 C15H28N6O7 16568
Val-His-OH 2.02 361.1184 M-H 8 362.12263 C16H18N4O6 65202
dGDP 9.61 461.9967 M+Cl 5 427.0294147 C10H15N5O10P2 C00361 HMDB0000960 3532 439220
Prolyl-Glutamate 9.55 242.0917 M-H 4 243.0980966 C10H15N2O5 HMDB0029016 131750781
Arg Lys His 7.37 474.2371 M+Cl 5 439.26555 C18H33N9O4 16758
PG(O-16:0/0:0) 6.46 469.2949 M-H 3 470.300858 C22H47O8P LMGP04060003 80027
"PS(20:3(8Z,11Z,14Z)/0:0)" 1.29 546.2801 M-H 7 547.291022 C26H46NO9P LMGP03050022 78849
"PS(22:4(7Z,10Z,13Z,16Z)/17:2(9Z,12Z))" 7.65 820.5196 M-H 8 821.520688 C45H76NO10P LMGP03010797 78461
Pitheduloside F 7.31 1079.522 M+Cl 2 1044.55051 C52H84O21 HMDB0034866 90255 75243195
"PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/24:1(15Z))" 8.12 908.5896 M+Cl 5 873.6247553 C51H88NO8P HMDB0009707 61095 53479982
"TG(22:4(7Z,10Z,13Z,16Z)/24:1(15Z)/22:4(7Z,10Z,13Z,16Z))" 9.15 1103.8798 M+Cl 2 1068.908492 C71H120O6 HMDB0054766 131765329
"PS(20:3(8Z,11Z,14Z)/21:0)" 7.95 854.5866 M-H 6 855.598938 C47H86NO10P LMGP03010614 78278
"PS(18:2(9Z,12Z)/0:0)" 1.22 520.2658 M-H 4 521.275372 C24H44NO9P LMGP03050011 78838
Vanillic acid 4-sulfate 9.63 246.993 M-H 5 247.9990733 C8H8O7S HMDB0041788 96140 382946
"PE(22:1(13Z)/18:3(9Z,12Z,15Z))" 7.97 794.564 M-H 8 795.5778051 C45H82NO8P HMDB0009524 60913 53479862
NeuAcalpha2-3Galbeta-Cer(d18:1/18:0) 1.18 1053.6571 M+Cl 4 1018.691639 C53H98N2O16 LMSP0601AA02 56048
Pipercyclobutanamide A 1.05 569.2666 M-H 2 570.272987 C34H38N2O6 HMDB0036360 91504 131751971
PG(22:0/17:0) 7.96 855.5918 M+Cl 4 820.619339 C45H89O10P LMGP04010707 79532
Neuromedin B (4-10) 1.87 882.3565 M+Cl 8 847.3799284 C40H53N11O8S HMDB0013017 53481578
Lipomycin;alpha-Lipomycin 1.71 586.2984 M-H 6 587.30943 C32H45NO9 C15842 71108
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 2.89 676.0742 M-H 8 677.08705 C20H29N3O19P2 C04631 63224 172502
"N-Acetylgalactosamine 4,6-disulfate" 9.59 379.993 M-H 9 381.0035663 C8H15NO12S2 HMDB0000843 5806 22833549
"PE(MonoMe(13,5)/DiMe(11,3))" 7.22 900.5567 M+Cl 5 865.5832844 C48H84NO10P HMDB0061534 131770206
"PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(7Z,10Z,13Z,16Z,19Z))" 7.9 864.5539 M-H 1 865.5621555 C51H80NO8P HMDB0114600 131821707
"PC(22:5(4Z,7Z,10Z,13Z,16Z)/P-18:1(11Z))" 7.64 852.5671 M+Cl 1 817.5985406 C48H84NO7P HMDB0008687 60133 53479337
"PI(19:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 7.64 921.5502 M-H 0 922.557134 C50H83O13P LMGP06010478 80500
"PIP(18:0/18:2(9Z,12Z))" 7.3 977.489 M+Cl 4 942.5234597 C45H84O16P2 HMDB0009951 61333 53480146
"PE(DiMe(9,5)/DiMe(9,5))" 7.77 822.5339 M-H 6 823.5363342 C45H78NO10P HMDB0061511 131770183
"PGP(18:0/22:5(7Z,10Z,13Z,16Z,19Z))" 8.16 903.5126 M-H 4 904.5230657 C46H82O13P2 HMDB0013515 53481833
Asn Lys Tyr 1.86 458.1804 M+Cl 2 423.21178 C19H29N5O6 15780
"PI(15:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 2.07 901.471 M+Cl 8 866.494534 C46H75O13P LMGP06010159 80181
"TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/24:1(15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 9.11 1059.8401 M-H 1 1060.845891 C71H112O6 HMDB0055921 131766412
Cyclolinopeptide I 8.24 1066.4971 M-H 7 1067.497266 C55H73N9O9S2 HMDB0036552 91633 636981
PGP(i-13:0/i-22:0) 7.51 843.5174 M-H 2 844.5230667 C41H82O13P2 HMDB0116564 131823219
Dihydrodaidzin 2.73 453.0976 M+Cl 4 418.1263823 C21H22O9 HMDB0039902 94445 10341941
"MG(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0)" 1.3 479.2936 M+Cl 1 444.3239599 C28H44O4 HMDB0011560 131801685
"PG(18:3(6Z,9Z,12Z)/22:4(7Z,10Z,13Z,16Z))" 7.64 819.5163 M-H 2 820.5254352 C46H77O10P HMDB0010671 LMGP04010395 61942 52926660
Trp Pro Pro 2.01 433.1655 M+Cl 2 398.19541 C21H26N4O4 15645
PC(26:0/26:0)[U] 2.87 1012.8629 M-H 5 1013.875156 C60H120NO8P 39940
"PG(22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 7.39 867.5137 M-H 5 868.5254357 C50H77O10P HMDB0116745 131823373
"Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside" 4.26 685.0749 M+Cl 10 650.111914 C28H26O18 HMDB0039184 93777 78407221
N-Arachidonoyl tyrosine 1.45 466.3008 M-H 10 467.3035588 C29H41NO4 HMDB0062331
PI(O-18:0/14:0) 7.8 795.5377 M-H 2 796.546569 C41H81O12P LMGP06020021 81005
"MGDG(18:2(9Z,12Z)/18:2(9Z,12Z))" 7.5 813.5298 M+Cl 1 778.559501 C45H78O10 LMGL05010023 46659
"PIM2(18:1(9Z)/16:2(9Z,12Z))" 1.14 1191.5914 M+Cl 5 1156.615833 C55H97O23P LMGP15010071
PS(15:0/24:1(15Z)) 7.99 830.5863 M-H 6 831.598935 C45H86NO10P HMDB0112341 131819722
PG(a-13:0/i-24:0) 7.6 827.5595 M+Cl 3 792.5880359 C43H85O10P HMDB0116653 131823286
PE(18:1(9Z)/0:0) 1.3 478.2933 M-H 1 479.3011893 C23H46NO7P HMDB0011506 LMGP02050004 40778 58177709
N-(2'-(4-benzenesulfonamide)-ethyl) arachidonoyl amine 5.57 485.2822 M-H 4 486.291616 C28H42N2O3S LMFA08020053 36721
Neuromedin B 8.25 1166.5057 M+Cl 7 1131.528384 C52H73N15O12S HMDB0013018 65362 53481579
"PS(17:1(9Z)/22:2(13Z,16Z))" 7.6 826.5562 M-H 5 827.567638 C45H82NO10P LMGP03010275 77939
"PI(18:4(6Z,9Z,12Z,15Z)/19:0)" 7.8 871.5395 M-H 6 872.541484 C46H81O13P LMGP06010410 80432
Lys-Trp-OH 2.01 439.1652 M-H 7 440.16959 C22H24N4O6 65039
Glisoxepide 2.73 448.1683 M-H 5 449.1732897 C20H27N5O5S HMDB0015406 85491 32778
Phe Trp Ala 1.86 457.1649 M+Cl 0 422.19541 C23H26N4O4 17386
Arg Trp Ala 4.27 430.2174 M-H 8 431.2281 C20H29N7O4 16474
Tyramine-O-sulfate 0.6 252.0111 M+Cl 4 217.0408785 C8H11NO4S HMDB0006409 58408 122164836
"PC(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 7.3 864.5285 M+Cl 4 829.5621551 C48H80NO8P HMDB0008156 LMGP01010947 59602 24778983
"PI(18:4(6Z,9Z,12Z,15Z)/21:0)" 8.04 899.5713 M-H 6 900.572784 C48H85O13P LMGP06010418 80440
Malyl-CoA 0.56 918.0988 M+Cl 4 883.126167 C25H40N7O20P3S HMDB0001021 LMFA07050348 5950 440302
N-Acetyl-D-galactosamine 1-phosphate 0.67 300.0468 M-H 7 301.0562676 C8H16NO9P HMDB0006480 58422 22833661
PG(16:0/0:0)[U] 1.41 519.2515 M+Cl 4 484.28012 C22H45O9P 40874
delta5-Demissine 7.99 1014.5365 M-H 8 1015.535194 C50H81NO20 HMDB0033029 88921 131751363
Tyr Gln Pro 2.06 405.1814 M-H 8 406.18524 C19H26N4O6 17234
Methyl 2-(methylthio)acetate 9.54 154.9949 M+Cl 8 120.0245002 C4H8O2S HMDB0035646 85522
Cysteineglutathione disulfide 0.53 425.0807 M-H 0 426.0879051 C13H22N4O8S2 HMDB0000656 5628 53477713
"PI(O-18:0/17:2(9Z,12Z))" 7.47 869.5279 M+Cl 4 834.562219 C44H83O12P LMGP06020027 81011
"PI(P-20:0/22:4(7Z,10Z,13Z,16Z))" 8.22 925.6107 M-H 7 926.624819 C51H91O12P LMGP06030086 81163
Guanosine diphosphate 9.63 477.997 M+Cl 7 443.0243294 C10H15N5O11P2 C00035 HMDB0001201 99 8977
PG(14:0/0:0)[U] 1.26 455.2415 M-H 0 456.24882 C20H41O9P 40873
Tyr Tyr Thr 2.89 480.1575 M+Cl 7 445.1849 C22H27N3O7 18125
"PA(18:3(6Z,9Z,12Z)/15:0)" 2.02 691.4174 M+Cl 10 656.4417061 C36H65O8P HMDB0114975 LMGP10010368 81534 52928961
Menazon 2.84 315.9865 M+Cl 0 281.017 C6H12N5O2PS2 C19006 72757 6543
SQDG(16:0/16:0) 7.56 793.5189 M-H 6 794.521404 C41H78O12S LMGL05010004 46640
Guanosine tetraphosphate adenosine 2.84 887.0093 M+Cl 4 852.0431794 C20H28N10O20P4 HMDB0001454 58047 10771862
Gln Gln His 2.72 446.1568 M+Cl 2 411.18663 C16H25N7O6 19039
S-(2-Chloroacetyl)glutathione 0.54 382.0489 M-H 2 383.0553983 C12H18ClN3O7S C14864 HMDB0060505 70369 163913
Tyramine glucuronide 0.59 348.0828 M+Cl 9 313.116152 C14H19NO7 HMDB0010328 61650 193088
PE(18:1(11Z)/18:1(9Z)) 7.73 742.5359 M-H 4 743.546505 C41H78NO8P HMDB0009026 60444 53479625
Cytidine 2'-phosphate 0.66 322.0433 M-H 4 323.051851 C9H14N3O8P HMDB0011692 62430 53481031
PG(18:0/16:1(9Z)) 7.85 783.4988 M+Cl 5 748.5254352 C40H77O10P HMDB0010601 LMGP04010887 61876 52927152
"PG(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 7.82 807.519 M-H 1 808.525439 C45H77O10P LMGP04010892 79717
"PC(MonoMe(9,5)/DiMe(11,5))" 8.09 915.5753 M+Cl 1 880.6067595 C49H87NO10P HMDB0061463 131770135
Tyr Ile Gln 1.38 421.2101 M-H 2 422.21654 C20H30N4O6 15735
"PI(22:4(7Z,10Z,13Z,16Z)/14:1(9Z))" 7.46 855.5019 M-H 1 856.510184 C45H77O13P LMGP06010759 80781
Isoferulic acid 3-sulfate 0.58 273.0079 M-H 2 274.0147234 C10H10O7S HMDB0041748 96106 71749556
"PI(O-16:0/22:4(7Z,10Z,13Z,16Z))" 7.61 907.5511 M+Cl 4 872.577869 C47H85O12P LMGP06020018 81002
"PI(18:3(9Z,12Z,15Z)/22:3(10Z,13Z,16Z))" 7.85 909.5452 M-H 5 910.5571293 C49H83O13P HMDB0009865 61250
"PG(20:4(5Z,8Z,11Z,14Z)/22:1(11Z))" 7.92 887.5542 M+Cl 4 852.588039 C48H85O10P LMGP04010645 79470
Isorhamnetin 3-glucuronide-7-sulfate 0.47 571.0391 M-H 1 572.047213 C22H20O16S LMPK12112392 50808
Parapyruvate;4-Hydroxy-4-methyl-2-oxoglutarate 0.7 211.001 M+Cl 3 176.03209 C6H8O6 C06033 63269 440249
"PS(22:4(7Z,10Z,13Z,16Z)/19:0)" 7.96 888.5588 M+Cl 7 853.583288 C47H84NO10P LMGP03010804 78468
"PS(18:2(9Z,12Z)/18:2(9Z,12Z))[U]" 7.85 782.4947 M-H 4 783.50503 C42H74NO10P 40801
"PS(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 8.1 834.5339 M-H 6 835.5363342 C46H78NO10P HMDB0010167 LMGP03010040 40825 91746196
PI(18:1(9Z)/16:0) 8.08 835.5286 M-H 7 836.5414792 C43H81O13P HMDB0009834 LMGP06010933 61219
"PGP(22:5(4Z,7Z,10Z,13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z))" 7.49 949.4974 M-H 3 950.5074166 C50H80O13P2 HMDB0116494 131823149
Garcinia acid 0.5 242.9909 M+Cl 2 208.0219172 C6H8O8 HMDB0031159 123908
"PIM1(17:0/16:2(9Z,12Z))" 8.19 981.5586 M-H 3 982.563008 C48H87O18P LMGP15010011
"PE(22:5(7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z))" 7.46 812.5305 M-H 9 813.5308549 C47H76NO8P HMDB0009663 61052 53479959
"PE(20:4(8Z,11Z,14Z,17Z)/18:3(6Z,9Z,12Z))" 7.3 760.4895 M-H 4 761.4995548 C43H72NO8P HMDB0009424 60820 53479808
"PI(16:0/22:4(7Z,10Z,13Z,16Z))" 7.89 885.5452 M-H 5 886.5571293 C47H83O13P HMDB0009794 LMGP06010939 61179
"DG(21:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2]" 7.44 747.5631 M+Cl 10 712.600576 C46H80O5 LMGL02010285 4659
"PE(18:4(6Z,9Z,12Z,15Z)/20:4(8Z,11Z,14Z,17Z))" 6.86 758.4764 M-H 0 759.4839047 C43H70NO8P HMDB0009202 60608 53479699
LysoPA(i-19:0/0:0) 3.41 451.2866 M-H 8 452.2902908 C22H45O7P HMDB0114766 17786797
Lys Lys Ile 1.34 422.2561 M+Cl 6 387.28456 C18H37N5O4 15853
Leu Cys Ser 0.94 320.1283 M-H 1 321.13584 C12H23N3O5S 15793
"PA(22:2(13Z,16Z)/16:1(9Z))" 7.3 761.4928 M+Cl 5 726.5199564 C41H75O8P HMDB0115300 LMGP10010762 81928 52929355
PIM1(16:0/14:0) 7.3 943.545 M-H 5 944.547358 C45H85O18P LMGP15010002
"PI(18:2(9Z,12Z)/18:2(9Z,12Z))" 7.67 857.5149 M-H 4 858.5258291 C45H79O13P HMDB0009850 LMGP06010927 61235
"PC(18:3(9Z,12Z,15Z)/16:1(9Z))" 7.43 752.5206 M-H 4 753.5308549 C42H76NO8P HMDB0008200 LMGP01011678 59646 52922835
Isorhamnetin 3-O-[b-D-xylopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 1.19 755.1976 M-H 8 756.2112937 C33H40O20 HMDB0038253 92978 76021799
L-threo-3-Methylmalate 0.21 183.0061 M+Cl 3 148.03717 C5H8O5 C06029 63276 440889
"PE(MonoMe(9,5)/DiMe(9,5))" 7.85 808.5117 M-H 2 809.5206842 C44H76NO10P HMDB0061547 131770219
"N5,N10-Methenyltetrahydrofolic acid" 0.52 490.1284 M+Cl 8 455.1553314 C20H21N7O6 712
DG(20:1n9/0:0/18:2n6) 8.35 695.5427 M+Cl 6 660.5692755 C42H76O5 HMDB0056220 131801924
Taurine 0.57 124.0064 M-H 8 125.0146638 C2H7NO3S C00245 HMDB0000251 31 4068592
"PI(20:0/20:3(8Z,11Z,14Z))" 8.04 913.5729 M-H 9 914.5884294 C49H87O13P HMDB0009868 61253
"PE(15:0/18:4(6Z,9Z,12Z,15Z))" 10.31 696.4582 M-H 4 697.4682547 C38H68NO8P HMDB0008898 LMGP02010461 60341 52924165
"PE(22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 7.88 842.5671 M-H 4 843.5778051 C49H82NO8P HMDB0009573 LMGP02011101 60962 52924802
"PA(24:1(15Z)/22:5(4Z,7Z,10Z,13Z,16Z))" 8.01 831.5904 M-H 1 832.5982067 C49H85O8P HMDB0115477 131822214
"PA(22:4(7Z,10Z,13Z,16Z)/16:0)" 6.87 759.478 M+Cl 6 724.5043063 C41H73O8P HMDB0115326 LMGP10010792 81958 52929385
SM(d16:1/17:0) 7.47 687.5414 M-H 5 688.551926 C38H77N2O6P LMSP03010037 83739
PE(P-16:0/16:0) 8.35 674.5126 M-H 1 675.5202902 C37H74NO7P HMDB0011158 LMGP02030013 77591 71296148
"DG(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)[iso2]" 6.84 745.5527 M+Cl 2 710.584926 C46H78O5 LMGL02010290 4665
Ser-Trp-OH 1.88 448.0916 M+Cl 0 413.1223 C20H19N3O7 65023
"PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/15:0)" 10.32 828.4643 M+Cl 7 793.4893845 C43H72NO10P HMDB0112864 LMGP03010821 78485 52925931
"PI(P-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" 8.07 957.57 M+Cl 8 922.593519 C51H87O12P LMGP06030001 81078
METABOLITES_END
#END