#METABOLOMICS WORKBENCH Tennouji_20150714_9305441_mwtab.txt DATATRACK_ID:342 STUDY_ID:ST000230 ANALYSIS_ID:AN000344 PROJECT_ID:PR000186 VERSION 1 CREATED_ON 2016-09-17 #PROJECT PR:PROJECT_TITLE Comprehensive analysis of transcriptome and metabolome analysis in Intrahepatic PR:PROJECT_TITLE and Hepatocellular Carcinoma PR:PROJECT_TYPE Population Genetics for comparison between cholangiocarcinoma and PR:PROJECT_TYPE carcinoma PR:PROJECT_SUMMARY Intrahepatic cholangiocarcinoma (ICC) and hepatocellular carcinoma (HCC) are PR:PROJECT_SUMMARY originated malignant tumors. The prognosis of ICC is generally worse than that PR:PROJECT_SUMMARY HCC because there is lack of early diagnostic marker for ICC and the PR:PROJECT_SUMMARY mechanism of ICC is not fully understood. So our aim was to perform metabolome PR:PROJECT_SUMMARY transcriptome analysis to reveal the carcinogenetic mechanism and to detect an PR:PROJECT_SUMMARY diagnostic marker for ICC Ten ICC and 6 HCC which were resected surgically, PR:PROJECT_SUMMARY enrolled. miRNA and mRNA expression analysis were performed by microarray on PR:PROJECT_SUMMARY and HCC and their corresponding non-tumor tissues (ICC_NT and HCC_NT). Compound PR:PROJECT_SUMMARY was performed using capillary electrophoresis time-of-flight mass spectrometry PR:PROJECT_SUMMARY Principle component analysis (PCA) revealed that our four sample groups PR:PROJECT_SUMMARY ICC_NT, HCC, and HCC_NT) have 14 compounds, 62 mRNAs and 17 miRNAs with PR:PROJECT_SUMMARY expressive patterns. There were two distinct patterns among the 4 groups; one PR:PROJECT_SUMMARY tumor and non-tumor, the other is ICC and non-ICC. To clarify the biological PR:PROJECT_SUMMARY of individual genes and compounds, we performed pathway analysis. ICC formation PR:PROJECT_SUMMARY related to RNA synthesis, amino acid synthesis, and glucose-lipid synthesis PR:PROJECT_SUMMARY ICC was classified by distinct pattern of compounds with high accuracy PR:PROJECT_SUMMARY PCA revealed that several pathways were associated with the development of PR:PROJECT_SUMMARY and distinguished ICC from other diseases. These findings are a promising step PR:PROJECT_SUMMARY establishing novel biomarkers that can be clinically applicable. PR:INSTITUTE Osaka City University PR:DEPARTMENT Department of Hepatology PR:LAST_NAME Murakami PR:FIRST_NAME Yoshiki PR:ADDRESS 1-4-3, asahimachi, Abeno-ku, Osaka 545-8585, Osaka Japan PR:EMAIL m2079633@med.osaka-cu.ac.jp PR:PHONE 81-6-6645-3811 #STUDY ST:STUDY_TITLE Comprehensive analysis of transcriptome and metabolome in Intrahepatic ST:STUDY_TITLE and Hepatocellular Carcinoma ST:STUDY_TYPE tissue type comparison ST:STUDY_SUMMARY Cholangiocarcinoma tissue, surrounded non-tumor tissue, Hepatocellular ST:STUDY_SUMMARY tissue, and surrounded non-tumor tissue were compared via metabolomic analysis. ST:INSTITUTE Osaka City University ST:DEPARTMENT Department of Hepatology ST:LAST_NAME Murakami ST:FIRST_NAME Yoshiki ST:ADDRESS 1-4-3, asahimachi, Abeno-ku, Osaka 545-8585, Osaka Japan ST:EMAIL m2079633@med.osaka-cu.ac.jp ST:PHONE 81-6-6645-3811 ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 24 samples #SUBJECT SU:SUBJECT_TYPE human tissue SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 10 Tissue Type:HCC (Hepatocellular carcinoma) SUBJECT_SAMPLE_FACTORS - 13 Tissue Type:HCC (Hepatocellular carcinoma) SUBJECT_SAMPLE_FACTORS - 15 Tissue Type:HCC (Hepatocellular carcinoma) SUBJECT_SAMPLE_FACTORS - 17 Tissue Type:HCC (Hepatocellular carcinoma) SUBJECT_SAMPLE_FACTORS - 19 Tissue Type:HCC (Hepatocellular carcinoma) SUBJECT_SAMPLE_FACTORS - 23 Tissue Type:HCC (Hepatocellular carcinoma) SUBJECT_SAMPLE_FACTORS - 12 Tissue Type:HCC-NT (surrounded non tumor of HCC) SUBJECT_SAMPLE_FACTORS - 14 Tissue Type:HCC-NT (surrounded non tumor of HCC) SUBJECT_SAMPLE_FACTORS - 16 Tissue Type:HCC-NT (surrounded non tumor of HCC) SUBJECT_SAMPLE_FACTORS - 18 Tissue Type:HCC-NT (surrounded non tumor of HCC) SUBJECT_SAMPLE_FACTORS - 20 Tissue Type:HCC-NT (surrounded non tumor of HCC) SUBJECT_SAMPLE_FACTORS - 24 Tissue Type:HCC-NT (surrounded non tumor of HCC) SUBJECT_SAMPLE_FACTORS - 1 Tissue Type:ICC (Intrahepatic cholangiocarcinoma) SUBJECT_SAMPLE_FACTORS - 21 Tissue Type:ICC (Intrahepatic cholangiocarcinoma) SUBJECT_SAMPLE_FACTORS - 3 Tissue Type:ICC (Intrahepatic cholangiocarcinoma) SUBJECT_SAMPLE_FACTORS - 5 Tissue Type:ICC (Intrahepatic cholangiocarcinoma) SUBJECT_SAMPLE_FACTORS - 7 Tissue Type:ICC (Intrahepatic cholangiocarcinoma) SUBJECT_SAMPLE_FACTORS - 9 Tissue Type:ICC (Intrahepatic cholangiocarcinoma) SUBJECT_SAMPLE_FACTORS - 11 Tissue Type:ICC-NT (surrounded non tumor of ICC) SUBJECT_SAMPLE_FACTORS - 2 Tissue Type:ICC-NT (surrounded non tumor of ICC) SUBJECT_SAMPLE_FACTORS - 22 Tissue Type:ICC-NT (surrounded non tumor of ICC) SUBJECT_SAMPLE_FACTORS - 4 Tissue Type:ICC-NT (surrounded non tumor of ICC) SUBJECT_SAMPLE_FACTORS - 6 Tissue Type:ICC-NT (surrounded non tumor of ICC) SUBJECT_SAMPLE_FACTORS - 8 Tissue Type:ICC-NT (surrounded non tumor of ICC) #COLLECTION CO:COLLECTION_SUMMARY - #TREATMENT TR:TREATMENT_SUMMARY - #SAMPLEPREP SP:SAMPLEPREP_SUMMARY - #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE - CH:INSTRUMENT_NAME - CH:COLUMN_NAME - #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Agilent 6220 TOF MS:INSTRUMENT_TYPE TOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:TUBE_LENS_VOLTAGE CATION (POSITIVE) #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples 10 13 15 17 19 23 12 14 16 18 20 24 1 21 3 5 7 9 11 2 22 4 6 8 Factors Tissue Type:HCC (Hepatocellular carcinoma) Tissue Type:HCC (Hepatocellular carcinoma) Tissue Type:HCC (Hepatocellular carcinoma) Tissue Type:HCC (Hepatocellular carcinoma) Tissue Type:HCC (Hepatocellular carcinoma) Tissue Type:HCC (Hepatocellular carcinoma) Tissue Type:HCC-NT (surrounded non tumor of HCC) Tissue Type:HCC-NT (surrounded non tumor of HCC) Tissue Type:HCC-NT (surrounded non tumor of HCC) Tissue Type:HCC-NT (surrounded non tumor of HCC) Tissue Type:HCC-NT (surrounded non tumor of HCC) Tissue Type:HCC-NT (surrounded non tumor of HCC) Tissue Type:ICC (Intrahepatic cholangiocarcinoma) Tissue Type:ICC (Intrahepatic cholangiocarcinoma) Tissue Type:ICC (Intrahepatic cholangiocarcinoma) Tissue Type:ICC (Intrahepatic cholangiocarcinoma) Tissue Type:ICC (Intrahepatic cholangiocarcinoma) Tissue Type:ICC (Intrahepatic cholangiocarcinoma) Tissue Type:ICC-NT (surrounded non tumor of ICC) Tissue Type:ICC-NT (surrounded non tumor of ICC) Tissue Type:ICC-NT (surrounded non tumor of ICC) Tissue Type:ICC-NT (surrounded non tumor of ICC) Tissue Type:ICC-NT (surrounded non tumor of ICC) Tissue Type:ICC-NT (surrounded non tumor of ICC) 1_2_3_4_6_7_8_9-Octachlorodibenzofuran/ 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0006 0.0001 0.0004 0.0002 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0001 0.0002 0.0001 0.0002 0.0003 16alpha-Bromo-17beta-estradiol(0)/ 0.0001 0.0000 0.0003 0.0001 0.0003 0.0001 0.0012 0.0006 0.0008 0.0005 0.0003 0.0000 0.0004 0.0008 0.0008 0.0011 0.0005 0.0000 0.0000 0.0016 0.0000 0.0003 0.0024 0.0005 1-Methyl-2-pyrrolidone 0.0031 0.0034 0.0028 0.0054 0.0054 0.0036 0.0040 0.0066 0.0064 1-Methyl-4-imidazoleacetic acid 0.0002 0.0001 0.0014 0.0002 0.0001 0.0001 0.0008 0.0003 0.0034 0.0003 0.0002 0.0005 0.0005 0.0005 0.0001 0.0004 0.0001 0.0003 0.0002 0.0008 0.0002 0.0002 0.0006 0.0004 1-Methyladenosine 0.0002 0.0001 0.0009 0.0002 0.0002 0.0002 0.0003 0.0001 0.0004 0.0002 0.0003 0.0003 0.0002 0.0005 0.0016 0.0002 0.0004 0.0003 0.0002 0.0001 0.0002 0.0003 0.0002 0.0002 1-Methylhistamine 0.0002 0.0002 0.0006 0.0007 0.0000 0.0004 0.0005 0.0003 0.0001 0.0001 0.0006 0.0004 0.0021 0.0003 0.0002 0.0003 0.0003 0.0004 0.0001 1-Methylhistidine 0.0029 0.0009 0.0091 0.0010 0.0037 0.0019 0.0091 0.0020 0.0119 0.0017 0.0026 0.0017 0.0059 0.0013 0.0062 0.0027 0.0034 0.0018 0.0019 0.0054 0.0010 0.0032 0.0015 0.0019 1-Methylnicotinamide 0.0038 0.0024 0.0017 0.0007 0.0035 0.0045 0.0075 0.0019 0.0051 0.0014 0.0023 0.0016 0.0068 0.0111 0.0111 0.0067 0.0070 0.0069 0.0040 0.0041 0.0028 0.0062 0.0139 0.0032 1-Pyrroline 5-carboxylic acid 0.0001 0.0003 0.0005 0.0001 0.0001 0.0001 0.0001 0.0004 2-Aminoadipic acid 0.0016 0.0004 0.0008 0.0034 0.0478 0.0009 0.0053 0.0011 0.0016 0.0012 0.0007 0.0010 0.0012 0.0013 0.0006 0.0008 0.0015 0.0022 0.0014 0.0010 0.0010 0.0014 0.0013 0.0013 2-Aminobutyric acid 0.0074 0.0107 0.0168 0.0122 0.0451 0.0330 0.0397 0.0350 0.0197 0.0363 0.0270 0.0276 0.0362 0.0186 0.0392 0.0110 0.0188 0.0211 0.0309 0.0460 0.0192 0.0358 0.0155 0.0201 2-Methylserine 0.0001 0.0036 0.0001 0.0001 0.0001 0.0001 0.0001 0.0010 0.0002 0.0001 0.0001 0.0001 0.0002 0.0002 0.0001 0.0001 0.0002 0.0002 0.0002 0.0001 2-Phenylethylamine 0.0002 0.0001 0.0004 0.0001 0.0002 0.0001 0.0003 0.0004 0.0003 0.0001 0.0009 0.0002 3_4-Dehydrothiomorpholine-3-carboxylate/ 0.0014 0.0000 0.0078 0.0011 0.0013 0.0010 0.0016 0.0019 0.0012 0.0011 0.0030 0.0014 0.0018 0.0006 0.0012 0.0004 0.0018 0.0005 0.0030 0.0029 0.0004 0.0019 3-Aminoisobutyric acid 0.0125 0.0017 0.0170 0.0049 0.0048 0.0055 0.0100 0.0024 0.0186 0.0051 0.0020 0.0085 0.0077 0.0043 0.0025 0.0008 0.0038 0.0066 0.0116 0.0120 0.0057 0.0037 0.0026 0.0024 3-beta-D-Galactosyl-sn-glycerol/ Dyphylline/ 2-(beta-D-Glucosyl)-sn-glycerol/ 0.0012 0.0004 0.0037 0.0015 0.0019 0.0048 0.0019 0.0042 0.0019 0.0024 0.0046 0.0028 0.0051 0.0008 0.0017 0.0028 0.0043 0.0060 0.0070 0.0017 0.0031 0.0166 0.0029 3-(Pyrazol-1-yl)-L-alanine/ 0.0004 0.0003 0.0001 0.0006 0.0003 4-Aminobenzoate/ 4-Nitrotoluene/ 0.0003 0.0010 0.0001 0.0011 0.0003 0.0006 0.0037 0.0031 0.0004 0.0025 0.0005 0.0002 0.0008 0.0014 0.0003 0.0008 0.0004 0.0009 0.0001 0.0028 0.0004 0.0015 4-(Trimethylammonio)but-2-enoate/ 0.0004 0.0002 0.0004 0.0023 0.0004 0.0034 0.0055 0.0061 0.0026 0.0018 0.0019 0.0008 0.0006 0.0003 0.0000 0.0002 0.0007 0.0016 0.0041 0.0007 0.0006 0.0007 0.0010 0.0017 5_6-Dihydrothymine/ gamma-Amino-gamma-cyanobutanoate/ alpha-Amino-gamma-cyanobutanoate/ 0.0005 0.0007 0.0003 0.0042 0.0004 0.0013 0.0095 0.0124 0.0045 0.0056 0.0017 0.0005 0.0023 0.0012 0.0012 0.0004 0.0011 0.0030 0.0011 0.0093 0.0010 0.0029 5-Aminovaleric acid 0.0010 0.0002 0.0018 0.0006 0.0007 0.0003 0.0036 0.0009 0.0015 0.0015 0.0007 0.0007 0.0004 0.0004 0.0008 0.0003 0.0006 0.0015 0.0005 5-Hydroxylysine 0.0002 0.0002 0.0005 0.0001 0.0002 0.0002 0.0002 0.0002 0.0003 0.0001 0.0001 0.0002 0.0004 0.0007 0.0004 0.0002 0.0011 0.0005 0.0001 0.0002 0.0001 0.0002 0.0003 0.0002 5-Phosphonooxy-L-lysine/ 2-Deoxystreptamine phospahte/ 2-Deoxystreptamine 4-phosphate/ Phosphoallohydroxy-L-lysine/ 0.0019 0.0003 0.0033 0.0003 0.0002 0.0005 0.0001 0.0001 0.0002 0.0001 0.0001 0.0001 0.0004 0.0004 0.0010 0.0004 0.0020 0.0006 0.0001 0.0001 0.0002 0.0001 0.0001 6alpha-Fluoro-11beta_17-dihydroxypregn-4-ene-3_20-dione/ 9-Fluoro-11beta_16alpha-dihydroxypregn-4-ene-3_20-dione/ 0.0011 0.0004 0.0022 0.0034 0.0003 0.0011 0.0148 0.0031 0.0009 0.0034 0.0042 0.0023 0.0054 0.0027 0.0007 0.0008 0.0034 0.0001 0.0002 0.0033 0.0126 0.0008 0.0026 0.0032 Acetylcysteine/ 0.0004 0.0001 0.0013 0.0003 0.0003 0.0003 0.0015 0.0006 0.0007 0.0007 0.0007 0.0004 0.0005 0.0007 0.0002 0.0003 0.0005 0.0006 0.0005 0.0005 0.0005 0.0005 Adenine 0.0011 0.0005 0.0011 0.0030 0.0004 0.0007 0.0011 0.0013 0.0008 0.0013 0.0003 0.0018 0.0009 0.0003 0.0004 0.0002 0.0005 0.0004 0.0004 0.0006 0.0001 0.0002 0.0012 0.0007 Adenosine 0.0068 0.0404 0.0243 0.1097 0.0609 0.0094 0.0163 0.0517 0.0334 0.0350 0.0376 0.0124 0.0304 0.0061 0.0294 0.0684 0.0080 0.0155 0.0233 0.0142 0.0229 0.0286 0.0248 0.0275 ADMA 0.0006 0.0006 0.0020 0.0001 0.0008 0.0002 0.0002 0.0003 0.0005 0.0002 0.0002 0.0007 0.0006 0.0020 0.0005 0.0007 0.0008 0.0006 0.0002 0.0003 0.0004 0.0002 0.0004 0.0004 Ala 0.0035 0.0039 0.0084 0.0092 0.0161 0.0075 0.0133 0.0128 0.0122 0.0180 0.0139 0.0048 0.0092 0.0133 0.0137 0.0078 0.0141 0.0066 0.0089 0.0126 0.0078 0.0169 0.0120 0.0143 Ala-Ala 0.0014 0.0025 0.0066 0.0010 0.0063 0.0054 0.0059 0.0034 0.0090 0.0029 0.0023 0.0016 0.0053 0.0075 0.0036 0.0031 0.0088 0.0014 0.0028 0.0048 0.0056 0.0052 0.0072 0.0047 Ala-Arg/Arg-Ala 0.0001 0.0002 0.0010 0.0001 0.0006 0.0006 0.0008 0.0006 0.0012 0.0004 0.0004 0.0001 0.0004 0.0011 0.0004 0.0007 0.0014 0.0001 0.0002 0.0004 0.0008 0.0006 0.0015 0.0008 Ala-Asn/Asn-Ala/Gly-Gln 0.0003 0.0002 0.0019 0.0002 0.0006 0.0007 0.0009 0.0006 0.0015 0.0004 0.0007 0.0001 0.0006 0.0007 0.0004 0.0014 0.0001 0.0006 0.0007 0.0008 0.0014 0.0008 Ala-Asp/Asp-Ala 0.0002 0.0002 0.0008 0.0002 0.0005 0.0004 0.0010 0.0003 0.0009 0.0004 0.0002 0.0001 0.0005 0.0014 0.0013 0.0006 0.0014 0.0003 0.0003 0.0006 0.0006 0.0004 0.0012 0.0006 Ala-Gly/Gly-Ala 0.0006 0.0009 0.0023 0.0006 0.0011 0.0016 0.0021 0.0007 0.0039 0.0008 0.0007 0.0005 0.0014 0.0032 0.0016 0.0015 0.0035 0.0006 0.0009 0.0016 0.0020 0.0012 0.0040 0.0015 Ala-His/His-Ala 0.0002 0.0001 0.0005 0.0001 0.0004 0.0004 0.0010 0.0002 0.0008 0.0003 0.0002 0.0001 0.0003 0.0005 0.0005 0.0002 0.0007 0.0001 0.0002 0.0006 0.0005 0.0004 0.0011 0.0006 Ala-Lys 0.0003 0.0005 0.0011 0.0002 0.0006 0.0008 0.0015 0.0009 0.0014 0.0010 0.0007 0.0003 0.0010 0.0027 0.0003 0.0009 0.0015 0.0004 0.0006 0.0014 0.0011 0.0008 0.0028 0.0012 Ala-Met 0.0001 0.0001 0.0005 0.0001 0.0002 0.0002 0.0003 0.0002 0.0004 0.0002 0.0001 0.0001 0.0002 0.0007 0.0002 0.0002 0.0005 0.0001 0.0002 0.0002 0.0003 0.0002 0.0004 0.0002 Ala-Ser/Thr-Gly 0.0006 0.0014 0.0022 0.0006 0.0022 0.0019 0.0030 0.0011 0.0043 0.0013 0.0011 0.0004 0.0023 0.0033 0.0022 0.0023 0.0068 0.0008 0.0015 0.0019 0.0031 0.0015 0.0047 0.0025 Ala-Thr/Thr-Ala 0.0007 0.0008 0.0024 0.0007 0.0022 0.0017 0.0030 0.0017 0.0043 0.0017 0.0016 0.0005 0.0017 0.0034 0.0015 0.0015 0.0036 0.0008 0.0021 0.0020 0.0022 0.0021 0.0045 0.0025 Ala-Tyr/Phe-Ser/Tyr-Ala 0.0007 0.0007 0.0022 0.0007 0.0009 0.0016 0.0031 0.0008 0.0031 0.0011 0.0007 0.0007 0.0015 0.0030 0.0017 0.0014 0.0039 0.0008 0.0013 0.0021 0.0025 0.0011 0.0040 0.0021 Ala-Val/Ile-Gly/Leu-Gly/Val-Ala 0.0021 0.0030 0.0063 0.0018 0.0042 0.0053 0.0118 0.0036 0.0140 0.0040 0.0027 0.0015 0.0064 0.0180 0.0051 0.0062 0.0213 0.0030 0.0046 0.0069 0.0095 0.0042 0.0156 0.0098 Anthranilic acid 0.0001 0.0001 0.0001 0.0002 0.0006 0.0003 Arg 0.0037 0.0276 0.0456 0.0018 0.0023 0.0035 0.0039 0.0007 0.0031 0.0007 0.0005 0.0016 0.0086 0.0839 0.0317 0.0653 0.0200 0.0188 0.0003 0.0034 0.0014 0.0005 0.0110 0.0013 Arg-Asn/Asn-Arg 0.0001 0.0002 0.0006 0.0001 0.0002 0.0002 0.0004 0.0002 0.0006 0.0002 0.0002 0.0001 0.0004 0.0004 0.0002 0.0002 0.0007 0.0000 0.0002 0.0003 0.0002 0.0006 0.0003 Arg-Gln 0.0001 0.0001 0.0003 0.0001 0.0003 0.0001 0.0003 0.0002 0.0006 0.0002 0.0001 0.0002 0.0003 0.0001 0.0001 0.0003 0.0001 0.0002 0.0003 0.0002 0.0005 0.0002 Arg-Glu/Glu-Arg 0.0001 0.0001 0.0005 0.0001 0.0003 0.0003 0.0005 0.0003 0.0007 0.0002 0.0002 0.0001 0.0003 0.0005 0.0002 0.0002 0.0007 0.0001 0.0001 0.0003 0.0004 0.0003 0.0006 0.0004 Arg-Gly/Gly-Arg 0.0001 0.0001 0.0004 0.0002 0.0006 0.0006 0.0008 0.0004 0.0012 0.0005 0.0004 0.0001 0.0004 0.0005 0.0003 0.0003 0.0011 0.0001 0.0002 0.0005 0.0008 0.0004 0.0014 0.0009 Arg-Ile/Arg-Leu/Leu-Arg 0.0002 0.0002 0.0005 0.0001 0.0005 0.0004 0.0011 0.0003 0.0014 0.0003 0.0002 0.0004 0.0007 0.0012 0.0004 0.0005 0.0015 0.0003 0.0006 0.0008 0.0009 0.0004 0.0025 0.0006 Argininosuccinic acid 0.0001 0.0002 0.0008 0.0001 0.0002 0.0002 0.0005 0.0004 0.0008 0.0003 0.0001 0.0001 0.0002 0.0021 0.0002 0.0004 0.0015 0.0004 0.0002 0.0006 0.0003 0.0001 0.0009 0.0004 Arg-Ser/Ser-Arg 0.0003 0.0005 0.0010 0.0002 0.0005 0.0007 0.0012 0.0006 0.0020 0.0005 0.0006 0.0002 0.0010 0.0011 0.0005 0.0008 0.0021 0.0002 0.0003 0.0008 0.0018 0.0005 0.0021 0.0010 Arg-Thr 0.0002 0.0003 0.0005 0.0002 0.0005 0.0007 0.0010 0.0004 0.0016 0.0004 0.0004 0.0001 0.0006 0.0005 0.0004 0.0007 0.0016 0.0001 0.0003 0.0006 0.0008 0.0005 0.0019 0.0009 Arg-Tyr/Tyr-Arg 0.0005 0.0003 0.0010 0.0004 0.0004 0.0005 0.0016 0.0003 0.0016 0.0006 0.0003 0.0002 0.0009 0.0005 0.0016 0.0005 0.0021 0.0002 0.0003 0.0012 0.0012 0.0007 0.0023 0.0014 Arg-Val 0.0001 0.0002 0.0003 0.0001 0.0002 0.0002 0.0005 0.0001 0.0006 0.0001 0.0001 0.0003 0.0011 0.0003 0.0004 0.0008 0.0001 0.0002 0.0003 0.0004 0.0002 0.0009 0.0003 Asn 0.0152 0.0097 0.0422 0.0395 0.0340 0.0208 0.0441 0.0319 0.0382 0.0407 0.0266 0.0218 0.0312 0.0504 0.0381 0.0342 0.0502 0.0044 0.0016 0.0236 0.0220 0.0220 0.0455 0.0341 Asn-Glu 0.0000 0.0000 0.0001 0.0000 0.0001 0.0002 0.0002 0.0001 0.0004 0.0001 0.0000 0.0001 0.0002 0.0001 0.0001 0.0002 0.0000 0.0001 0.0001 0.0001 0.0001 0.0003 0.0002 Asn-Ile/Asn-Leu/Ile-Asn/Leu-Asn/Val-Gln 0.0005 0.0018 0.0021 0.0004 0.0013 0.0013 0.0014 0.0007 0.0021 0.0007 0.0008 0.0003 0.0019 0.0027 0.0013 0.0019 0.0028 0.0004 0.0005 0.0014 0.0019 0.0010 0.0025 0.0012 Asn-Lys/Lys-Asn 0.0000 0.0001 0.0002 0.0001 0.0001 0.0002 0.0004 0.0001 0.0006 0.0001 0.0001 0.0001 0.0002 0.0006 0.0001 0.0001 0.0003 0.0002 0.0003 0.0001 0.0003 0.0003 Asn-Ser/Ser-Asn 0.0003 0.0002 0.0016 0.0002 0.0004 0.0005 0.0006 0.0003 0.0011 0.0004 0.0005 0.0001 0.0005 0.0006 0.0003 0.0004 0.0012 0.0001 0.0002 0.0005 0.0007 0.0004 0.0011 0.0004 Asn-Thr/Ser-Gln/Thr-Asn 0.0004 0.0005 0.0016 0.0004 0.0012 0.0010 0.0024 0.0012 0.0032 0.0018 0.0014 0.0003 0.0011 0.0014 0.0010 0.0011 0.0032 0.0002 0.0007 0.0018 0.0018 0.0016 0.0035 0.0023 Asn-Val/Val-Asn 0.0001 0.0001 0.0008 0.0001 0.0003 0.0003 0.0005 0.0002 0.0007 0.0002 0.0003 0.0001 0.0004 0.0009 0.0001 0.0003 0.0006 0.0001 0.0003 0.0003 0.0005 0.0003 0.0009 0.0004 Asp 0.0346 0.0242 0.0855 0.0089 0.0316 0.0263 0.0851 0.0686 0.0728 0.0564 0.0467 0.0742 0.0792 0.1066 0.3136 0.0168 0.1212 0.0957 0.0266 0.0560 0.0574 0.0577 0.0681 0.0723 Asp-Lys 0.0001 0.0001 0.0003 0.0001 0.0002 0.0002 0.0006 0.0002 0.0005 0.0002 0.0001 0.0001 0.0003 0.0008 0.0002 0.0003 0.0007 0.0002 0.0002 0.0004 0.0003 0.0001 0.0009 0.0002 Asp-Ser/Ser-Asp 0.0001 0.0001 0.0002 0.0001 0.0001 0.0001 0.0002 0.0001 0.0003 0.0001 0.0001 0.0001 0.0002 0.0004 0.0002 0.0002 0.0004 0.0001 0.0001 0.0001 0.0002 0.0001 0.0003 0.0001 Atherospermidine/ 0.0000 0.0000 0.0001 0.0000 0.0003 0.0002 0.0003 0.0008 0.0001 0.0004 0.0002 0.0000 0.0001 0.0000 0.0006 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0002 beta-Alanyl-L-lysine/ gamma-L-Glutamylputrescine/ 0.0001 0.0005 0.0006 0.0001 0.0004 0.0001 0.0001 0.0002 0.0001 0.0002 Betaine 0.0764 0.0235 0.0512 0.1477 0.1583 0.2425 0.3636 0.1336 0.2898 0.1053 0.1763 0.1282 0.1011 0.0926 0.0190 0.0347 0.0669 0.1204 0.2403 0.0835 0.1442 0.0593 0.0611 0.0748 Betaine aldehyde_+H2O 0.0013 0.0014 0.0011 0.0184 0.0006 0.0006 0.0018 0.0023 0.0203 0.0063 0.0028 0.0002 0.0005 0.0031 0.0015 0.0003 0.0006 0.0008 0.0005 0.0006 0.0016 0.0012 0.0013 0.0004 Betonicine 0.0007 0.0001 0.0002 0.0007 0.0004 0.0002 0.0011 0.0001 0.0004 0.0002 0.0002 0.0002 0.0011 ?-Butyrobetaine 0.0033 0.0027 0.0184 0.0189 0.0060 0.0101 0.0111 0.0041 0.0133 0.0029 0.0022 0.0048 0.0096 0.0059 0.0034 0.0105 0.0082 0.0057 0.0035 0.0040 0.0030 0.0018 0.0144 0.0035 Butyrylcarnitine/Isobutyrylcarnitine 0.0129 0.0033 0.0006 0.0109 0.0039 0.0141 0.0084 0.0080 0.0019 0.0071 0.0043 0.0012 0.0047 0.0111 0.0019 0.0069 0.0102 0.0120 0.0139 0.0041 0.0115 0.0023 0.0044 0.0046 Carnitine 0.0702 0.0397 0.0574 0.4943 0.3074 0.3681 0.2048 0.2610 0.0827 0.2333 0.2198 0.0949 0.1451 0.1040 0.0479 0.0789 0.2134 0.1055 0.2322 0.1476 0.1353 0.1940 0.2446 0.2635 Carnosine 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0014 0.0005 0.0001 0.0004 0.0003 0.0002 0.0000 0.0001 0.0001 0.0000 0.0001 0.0000 Choline 0.1050 0.0766 0.2118 0.3086 0.2309 0.1925 0.2606 0.1721 0.3684 0.2569 0.5137 0.1897 0.1587 0.3753 0.2856 0.0876 0.2607 0.1985 0.2398 0.1996 0.3024 0.2634 0.2129 0.2061 cis-4-Hydroxyproline 0.0002 0.0001 0.0004 0.0001 0.0002 0.0002 0.0001 0.0002 0.0001 0.0002 0.0003 0.0004 0.0004 0.0002 0.0004 0.0002 0.0001 0.0003 0.0005 0.0002 Citrulline 0.0037 0.0028 0.0253 0.0055 0.0025 0.0047 0.0050 0.0057 0.0067 0.0072 0.0018 0.0027 0.0056 0.0137 0.0043 0.0148 0.0045 0.0033 0.0036 0.0062 0.0119 0.0020 0.0065 0.0066 Creatine 0.0044 0.0049 0.0017 0.0082 0.0247 0.0081 0.0195 0.0119 0.0084 0.0147 0.0179 0.0053 0.0102 0.0086 0.0166 0.0088 0.0102 0.0111 0.0157 0.0104 0.0076 0.0083 0.0125 0.0166 Creatinine 0.0096 0.0106 0.0518 0.0096 0.0097 0.0104 0.0110 0.0084 0.0424 0.0094 0.0098 0.0129 0.0112 0.0151 0.0089 0.0201 0.0176 0.0140 0.0135 0.0070 0.0079 0.0098 0.0213 0.0123 Cryptolepine/ 0.0007 0.0005 0.0007 0.0003 0.0008 0.0006 0.0010 0.0003 0.0013 0.0005 0.0002 0.0002 0.0004 0.0019 0.0004 0.0006 0.0011 0.0003 0.0004 0.0003 0.0007 0.0003 0.0013 0.0005 Cys 0.0001 0.0005 0.0005 0.0223 0.0143 0.0036 0.0071 0.0033 0.0034 0.0182 0.0045 0.0012 0.0003 0.0460 0.0113 0.0004 0.0380 0.0306 0.0461 Cystathionine 0.0059 0.0002 0.0148 0.0172 0.0047 0.0063 0.0079 0.0051 0.0033 0.0106 0.0046 0.0011 0.0027 0.0010 0.0006 0.0386 0.0039 0.0009 0.0030 0.0058 0.0025 0.0059 0.0065 0.0118 Cysteine glutathione disulfide 0.0087 0.0006 0.0975 0.0089 0.0086 0.0156 0.0052 0.0070 0.0063 0.0079 0.0194 0.0076 0.0074 0.0119 0.0024 0.0042 0.0168 0.0004 0.0008 0.0035 0.0203 0.0128 0.0026 0.0190 Cystine 0.0022 0.0000 0.0602 0.0007 0.0008 0.0030 0.0002 0.0002 0.0005 0.0003 0.0041 0.0058 0.0006 0.0048 0.0001 0.0006 0.0050 0.0006 0.0010 0.0003 0.0055 0.0025 0.0002 0.0034 Cytidine 0.0005 0.0012 0.0012 0.0006 0.0041 0.0006 0.0008 0.0009 0.0013 0.0005 0.0012 0.0007 0.0011 0.0022 0.0064 0.0010 0.0010 0.0016 0.0004 0.0004 0.0009 0.0013 0.0015 0.0006 Cytosine 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0001 0.0002 0.0001 0.0001 0.0001 0.0002 Dehydrocostus lactone/ Eremanthin/ Dehydromyodesmone/ 3-(1_2_3_4-Tetrahydro-6-hydroxy-2-naphthyl)cyclopentanone/ Curzerenone/ Furanodienone/ Linderenol/ Isodehydrocostus lactone/ 0.0003 0.0002 0.0005 0.0008 0.0001 0.0003 0.0035 0.0011 0.0003 0.0012 0.0016 0.0006 0.0016 0.0011 0.0001 0.0002 0.0007 0.0007 0.0036 0.0003 0.0008 0.0007 DIBOA-glucoside/ 0.0000 0.0001 0.0000 0.0001 0.0007 0.0005 0.0003 0.0001 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0002 0.0000 0.0001 0.0003 0.0000 0.0002 0.0011 0.0005 Dicyclohexylamine/ 0.0004 0.0004 0.0011 0.0007 0.0001 0.0020 0.0003 0.0002 0.0010 0.0005 0.0001 0.0026 0.0011 0.0104 0.0001 0.0019 0.0183 0.0003 0.0001 0.0018 0.0029 0.0006 0.0019 0.0046 Ergothioneine 0.0001 0.0011 0.0001 0.0201 0.0604 0.0174 0.0103 0.0077 0.0001 0.0096 0.0213 0.0001 0.0029 0.0254 0.0023 0.0079 0.0048 0.0043 0.0112 0.0025 0.0079 Ethanolamine 0.0496 0.0343 0.0980 0.0568 0.0221 0.0538 0.0880 0.0536 0.1160 0.0555 0.0821 0.0568 0.0376 0.0818 0.0384 0.0183 0.0834 0.0505 0.0279 0.0328 0.0775 0.0657 0.0365 0.0423 Fagomine/ 0.0002 0.0002 0.0006 0.0015 0.0002 0.0015 0.0020 0.0067 0.0062 0.0009 0.0007 0.0002 0.0001 0.0003 0.0010 0.0027 0.0001 0.0003 0.0001 0.0010 0.0006 Fortimicin KL1/ 0.0000 0.0000 0.0001 0.0001 0.0001 0.0001 0.0004 0.0001 0.0003 0.0001 0.0001 0.0000 0.0001 0.0001 0.0002 0.0001 0.0002 0.0000 0.0001 0.0003 0.0001 0.0001 0.0004 0.0002 Fructoselysine/ 0.0000 0.0001 0.0000 0.0002 0.0002 0.0003 0.0001 0.0002 0.0001 0.0001 0.0001 0.0004 0.0001 0.0001 0.0001 0.0001 0.0002 0.0002 0.0002 GABA 0.0015 0.0026 0.0027 0.0022 0.0012 0.0037 0.0039 0.0103 0.0184 0.0060 0.0018 0.0011 0.0026 0.0044 0.0021 0.0063 0.0052 0.0036 0.0063 0.0027 0.0025 0.0101 0.0166 0.0077 Gln 0.0640 0.0565 0.1515 0.3061 0.3594 0.2547 0.3413 0.2683 0.2378 0.2714 0.2618 0.1928 0.2002 0.2126 0.1769 0.1904 0.2724 0.0385 0.0600 0.2028 0.1817 0.2568 0.4754 0.3024 Gln-Thr/Thr-Gln 0.0001 0.0002 0.0005 0.0001 0.0004 0.0003 0.0005 0.0002 0.0009 0.0002 0.0003 0.0001 0.0003 0.0008 0.0003 0.0003 0.0008 0.0002 0.0003 0.0004 0.0006 0.0004 0.0009 0.0004 Glu 0.0151 0.0103 0.0492 0.0185 0.0223 0.0143 0.0258 0.0184 0.0198 0.0135 0.0170 0.0217 0.0238 0.0255 0.0190 0.0215 0.0272 0.0348 0.0106 0.0150 0.0147 0.0124 0.0220 0.0148 Gluconolactone 0.0017 0.0003 0.0023 0.0022 0.0024 0.0068 0.0043 0.0034 0.0019 0.0020 0.0033 0.0018 0.0011 0.0010 0.0015 0.0006 0.0032 0.0065 0.0046 0.0019 0.0009 0.0078 0.0044 0.0053 Glucosamine 0.0003 0.0001 0.0008 0.0023 0.0025 0.0012 0.0013 0.0015 0.0003 0.0003 0.0002 0.0014 0.0002 0.0013 0.0002 0.0029 0.0041 0.0025 ?-Glu-Cys 0.0001 0.0001 0.0010 0.0014 0.0005 0.0005 0.0010 0.0005 0.0004 0.0013 0.0003 0.0010 0.0003 0.0002 0.0013 0.0011 0.0021 0.0017 Glu-Glu 0.0001 0.0001 0.0003 0.0001 0.0002 0.0002 0.0002 0.0001 0.0003 0.0001 0.0001 0.0001 0.0001 0.0008 0.0004 0.0002 0.0004 0.0002 0.0001 0.0002 0.0002 0.0001 0.0005 0.0001 Glu-Ile/Glu-Leu/Ile-Glu/Leu-Glu 0.0007 0.0006 0.0023 0.0004 0.0020 0.0015 0.0020 0.0009 0.0029 0.0009 0.0008 0.0003 0.0015 0.0043 0.0020 0.0023 0.0044 0.0016 0.0018 0.0018 0.0022 0.0010 0.0046 0.0016 Glu-Lys/Lys-Glu 0.0001 0.0002 0.0005 0.0002 0.0003 0.0005 0.0009 0.0005 0.0014 0.0003 0.0003 0.0001 0.0006 0.0025 0.0005 0.0008 0.0017 0.0005 0.0005 0.0006 0.0007 0.0004 0.0020 0.0006 Glu-Ser 0.0003 0.0006 0.0014 0.0002 0.0007 0.0008 0.0010 0.0004 0.0011 0.0004 0.0004 0.0003 0.0010 0.0020 0.0008 0.0013 0.0024 0.0009 0.0006 0.0007 0.0009 0.0005 0.0022 0.0007 Glutathione (GSH) 0.0003 0.0003 0.0007 0.0013 0.1657 0.0965 0.1055 0.1506 0.0334 0.0642 0.0640 0.0002 0.0336 0.0084 0.0833 0.0064 0.1048 0.0524 0.0416 0.1703 0.0005 0.1190 0.4396 0.1573 Glutathione (GSSG)_divalent 0.0606 0.0336 0.1146 0.1597 0.0750 0.0681 0.1479 0.1522 0.0978 0.1526 0.0817 0.0177 0.0847 0.0579 0.1002 0.0456 0.0511 0.0108 0.0231 0.0527 0.0794 0.0702 0.0358 0.0889 Glu-Tyr/Tyr-Glu 0.0001 0.0001 0.0000 0.0001 0.0002 0.0004 0.0003 0.0001 0.0006 0.0001 0.0001 0.0001 0.0002 0.0005 0.0003 0.0003 0.0005 0.0002 0.0002 0.0002 0.0003 0.0002 0.0007 0.0003 Gly 0.0031 0.0014 0.0088 0.0035 0.0047 0.0034 0.0056 0.0040 0.0049 0.0041 0.0054 0.0034 0.0041 0.0074 0.0045 0.0042 0.0073 0.0036 0.0025 0.0030 0.0044 0.0046 0.0048 0.0051 Gly-Asn 0.0002 0.0001 0.0017 0.0002 0.0004 0.0003 0.0006 0.0003 0.0009 0.0003 0.0004 0.0001 0.0004 0.0004 0.0002 0.0001 0.0010 0.0003 0.0004 0.0004 0.0007 0.0004 Glycerophosphocholine 0.0959 0.1244 0.0798 0.1500 0.4602 0.2434 0.3314 0.4969 0.4064 0.4224 0.3912 0.0829 0.1673 0.0229 0.2205 0.0308 0.2199 0.1717 0.6406 0.1598 0.2254 0.4236 0.4377 0.3519 Gly-Gly 0.0005 0.0006 0.0014 0.0007 0.0011 0.0012 0.0008 0.0005 0.0013 0.0006 0.0008 0.0005 0.0009 0.0018 0.0025 0.0009 0.0016 0.0008 0.0007 0.0007 0.0009 0.0006 0.0017 0.0008 Gly-His/His-Gly 0.0001 0.0000 0.0003 0.0001 0.0003 0.0002 0.0012 0.0001 0.0009 0.0002 0.0002 0.0001 0.0002 0.0004 0.0004 0.0002 0.0007 0.0001 0.0001 0.0004 0.0003 0.0003 0.0009 0.0005 Gly-Ile/Gly-Leu 0.0064 0.0273 0.0089 0.0075 0.0083 0.0128 0.0155 0.0039 0.0107 0.0079 0.0029 0.0020 0.0134 0.0173 0.0078 0.0108 0.0283 0.0039 0.0048 0.0062 0.0126 0.0051 0.0100 0.0107 Gly-Lys/Lys-Gly 0.0004 0.0008 0.0022 0.0004 0.0022 0.0015 0.0029 0.0014 0.0047 0.0013 0.0011 0.0004 0.0019 0.0033 0.0023 0.0012 0.0042 0.0003 0.0006 0.0016 0.0023 0.0011 0.0039 0.0018 Gly-Met/Met-Gly 0.0002 0.0001 0.0005 0.0001 0.0002 0.0003 0.0004 0.0002 0.0006 0.0002 0.0002 0.0004 0.0004 0.0004 0.0003 0.0008 0.0002 0.0002 0.0003 0.0004 0.0003 0.0005 0.0004 Gly-Thr/Ser-Ala 0.0004 0.0005 0.0011 0.0003 0.0005 0.0009 0.0014 0.0004 0.0022 0.0004 0.0003 0.0004 0.0009 0.0025 0.0009 0.0010 0.0029 0.0005 0.0008 0.0010 0.0014 0.0006 0.0021 0.0010 Gly-Val 0.0003 0.0002 0.0007 0.0001 0.0002 0.0002 0.0005 0.0002 0.0004 0.0002 0.0003 0.0002 0.0004 0.0026 0.0003 0.0008 0.0007 0.0004 0.0003 0.0003 0.0004 0.0002 0.0007 0.0003 Guanidinosuccinic acid 0.0002 0.0000 0.0001 0.0002 0.0015 0.0001 0.0082 0.0034 0.0069 0.0073 0.0059 0.0003 0.0006 0.0006 0.0001 0.0014 0.0001 0.0011 0.0019 0.0024 0.0025 0.0014 0.0062 Guanidoacetic acid 0.0020 0.0007 0.0034 0.0004 0.0003 0.0051 0.0014 0.0008 0.0025 0.0016 0.0004 0.0008 0.0013 0.0029 0.0004 0.0017 0.0141 0.0017 0.0006 0.0015 0.0008 0.0004 0.0019 0.0017 Guanine 0.0002 0.0002 0.0019 0.0003 0.0004 0.0002 0.0004 0.0003 0.0003 0.0002 0.0004 0.0002 0.0005 0.0010 0.0029 0.0007 0.0006 0.0002 0.0001 0.0002 0.0002 0.0002 0.0002 0.0004 Guanosine 0.0021 0.0090 0.0157 0.0070 0.0174 0.0019 0.0036 0.0036 0.0133 0.0031 0.0038 0.0020 0.0054 0.0051 0.0167 0.0105 0.0054 0.0014 0.0008 0.0021 0.0064 0.0024 0.0043 0.0026 His 0.0258 0.0175 0.0529 0.0839 0.1045 0.0669 0.0967 0.1014 0.0771 0.0839 0.0849 0.0443 0.0521 0.0722 0.0619 0.0348 0.0805 0.0515 0.0797 0.0548 0.0465 0.0705 0.0968 0.0930 Histamine 0.0008 0.0027 0.0012 0.0005 0.0001 0.0006 0.0048 0.0038 0.0028 0.0010 0.0025 0.0020 0.0091 0.0235 0.0004 0.0034 0.0041 0.0002 0.0002 0.0019 0.0051 0.0004 0.0040 0.0011 His-Thr/Thr-His 0.0003 0.0001 0.0003 0.0003 0.0001 0.0005 0.0007 0.0002 0.0006 0.0003 0.0002 0.0002 0.0003 0.0003 0.0002 0.0001 0.0006 0.0001 0.0002 0.0005 0.0003 0.0002 0.0010 0.0005 Homoserine 0.0006 0.0002 0.0006 0.0005 0.0003 0.0003 0.0003 0.0002 0.0001 0.0002 0.0002 0.0004 0.0001 0.0003 0.0003 0.0004 0.0003 0.0001 0.0001 0.0002 0.0002 Homoserinelactone 0.0016 0.0001 0.0006 0.0009 0.0005 0.0008 0.0002 0.0004 0.0002 0.0002 0.0001 0.0004 0.0003 0.0002 0.0002 0.0001 Homospermidine/ Aminopropylcadaverine/ 0.0000 0.0000 0.0000 0.0005 0.0001 0.0010 0.0003 0.0010 0.0003 0.0002 0.0004 0.0001 0.0001 0.0000 0.0002 0.0002 0.0002 0.0004 0.0008 0.0001 0.0002 0.0038 0.0005 Hordenine 0.0003 0.0001 0.0006 0.0015 0.0011 0.0015 0.0020 0.0011 0.0012 0.0025 0.0013 0.0060 0.0010 Hydroxyproline 0.0027 0.0025 0.0136 0.0015 0.0058 0.0020 0.0039 0.0030 0.0026 0.0019 0.0026 0.0015 0.0094 0.0041 0.0087 0.0056 0.0091 0.0052 0.0016 0.0051 0.0026 0.0027 0.0036 0.0029 Hypotaurine 0.0038 0.0031 0.0132 0.0022 0.0020 0.0022 0.0080 0.0032 0.0036 0.0044 0.0044 0.0020 0.0151 0.0128 0.0073 0.0096 0.0133 0.0161 0.0020 0.0033 0.0051 0.0027 0.0051 0.0045 Hypoxanthine 0.0314 0.0243 0.1755 0.0337 0.0348 0.0733 0.0728 0.0125 0.1565 0.0149 0.0305 0.0570 0.0491 0.1587 0.2156 0.0390 0.1547 0.0989 0.0488 0.0211 0.0584 0.0148 0.0688 0.0396 Ile 0.0757 0.0695 0.1232 0.0835 0.0618 0.0934 0.0811 0.0893 0.0896 0.0847 0.0673 0.0807 0.0689 0.2391 0.1013 0.1125 0.1615 0.0977 0.0472 0.0424 0.0502 0.0888 0.1011 0.0928 Ile-Ala/Leu-Ala 0.0021 0.0050 0.0047 0.0013 0.0028 0.0034 0.0083 0.0015 0.0077 0.0021 0.0018 0.0012 0.0065 0.0198 0.0058 0.0092 0.0194 0.0032 0.0038 0.0054 0.0076 0.0026 0.0134 0.0057 Ile-Arg_divalent 0.0005 0.0006 0.0015 0.0004 0.0014 0.0014 0.0022 0.0010 0.0035 0.0008 0.0007 0.0004 0.0016 0.0022 0.0009 0.0014 0.0036 0.0004 0.0010 0.0015 0.0023 0.0010 0.0040 0.0017 Ile-Asp/Leu-Asp 0.0003 0.0002 0.0007 0.0002 0.0003 0.0003 0.0010 0.0002 0.0014 0.0003 0.0003 0.0002 0.0005 0.0017 0.0008 0.0010 0.0015 0.0007 0.0008 0.0008 0.0006 0.0004 0.0023 0.0007 Ile-Gln/Leu-Gln 0.0004 0.0011 0.0015 0.0003 0.0009 0.0012 0.0021 0.0006 0.0026 0.0008 0.0006 0.0003 0.0018 0.0031 0.0015 0.0019 0.0040 0.0004 0.0009 0.0014 0.0022 0.0007 0.0037 0.0017 Ile-Lys/Lys-Ile/Lys-Leu/Leu-Lys 0.0004 0.0004 0.0014 0.0006 0.0012 0.0012 0.0025 0.0008 0.0030 0.0010 0.0005 0.0004 0.0013 0.0028 0.0006 0.0013 0.0030 0.0007 0.0013 0.0022 0.0020 0.0011 0.0049 0.0017 Ile-Ser/Ser-Ile/Ser-Leu/Thr-Val/Val-Thr 0.0026 0.0030 0.0075 0.0018 0.0056 0.0048 0.0101 0.0034 0.0144 0.0044 0.0036 0.0014 0.0059 0.0131 0.0052 0.0065 0.0149 0.0030 0.0062 0.0080 0.0093 0.0045 0.0155 0.0080 Ile-Thr/Thr-Ile/Thr-Leu 0.0013 0.0012 0.0028 0.0006 0.0014 0.0015 0.0031 0.0008 0.0037 0.0010 0.0008 0.0008 0.0026 0.0090 0.0030 0.0034 0.0065 0.0020 0.0023 0.0030 0.0029 0.0012 0.0069 0.0021 Ile-Val 0.0093 0.0029 0.0097 0.0052 0.0086 0.0064 0.0272 0.0027 0.0289 0.0061 0.0030 0.0040 0.0073 0.0135 0.0111 0.0065 0.0255 0.0050 0.0079 0.0154 0.0161 0.0071 0.0311 0.0191 Imidazolelactic acid 0.0001 0.0001 0.0003 0.0001 0.0002 0.0002 0.0001 0.0001 0.0002 0.0001 0.0001 0.0001 0.0001 0.0002 0.0002 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 Inosine 0.0176 0.0578 0.0833 0.0316 0.0654 0.0283 0.0753 0.0484 0.1170 0.0306 0.0425 0.0253 0.0501 0.0277 0.0260 0.0463 0.0391 0.0825 0.0762 0.0296 0.0572 0.0161 0.0800 0.0440 Isopropylamine/ 0.0035 0.0030 0.0008 Isovalerylcarnitine 0.0005 0.0002 0.0000 0.0107 0.0044 0.0015 0.0046 0.0050 0.0017 0.0032 0.0016 0.0008 0.0012 0.0002 0.0004 0.0010 0.0052 0.0024 0.0048 0.0006 0.0011 Kynurenine 0.0006 0.0005 0.0003 0.0043 0.0033 0.0011 0.0015 0.0005 0.0019 0.0006 0.0043 0.0007 0.0020 0.0180 0.0008 0.0011 0.0049 0.0007 0.0004 0.0009 0.0027 0.0009 0.0014 0.0016 Leu 0.1519 0.1475 0.2494 0.1771 0.1767 0.2300 0.2348 0.2058 0.2779 0.2093 0.1743 0.1819 0.1716 0.5518 0.2070 0.2348 0.3749 0.1890 0.1111 0.1350 0.1487 0.1983 0.3151 0.2312 Leu-His 0.0003 0.0001 0.0005 0.0002 0.0003 0.0003 0.0010 0.0001 0.0008 0.0002 0.0001 0.0001 0.0004 0.0005 0.0003 0.0004 0.0008 0.0001 0.0002 0.0006 0.0005 0.0003 0.0015 0.0004 Leu-Ile/Leu-Leu 0.0012 0.0013 0.0019 0.0007 0.0020 0.0013 0.0038 0.0006 0.0051 0.0009 0.0007 0.0012 0.0032 0.0063 0.0021 0.0031 0.0047 0.0030 0.0038 0.0047 0.0029 0.0013 0.0104 0.0027 Leu-Phe 0.0005 0.0004 0.0010 0.0008 0.0022 0.0011 0.0035 0.0008 0.0054 0.0015 0.0009 0.0003 0.0015 0.0037 0.0011 0.0014 0.0036 0.0011 0.0033 0.0043 0.0025 0.0019 0.0085 0.0037 Lidocaine 0.0001 0.0007 0.0001 0.0012 0.0004 0.0018 0.0001 0.0014 0.0001 0.0048 0.0004 0.0022 0.0017 0.0020 0.0002 0.0015 0.0028 0.0012 0.0011 0.0002 0.0033 0.0009 L-Norleucine/ 6-Aminohexanoate/ -beta-Leucine/ beta-Alaninebetaine/ N_N-Diethylglycine/ 0.0011 0.0008 0.0011 0.0067 0.0010 0.0043 0.0233 0.0100 0.0210 0.0044 0.0017 0.0007 0.0012 0.0005 0.0009 0.0010 0.0057 0.0066 0.0025 0.0016 0.0006 0.0071 0.0021 Lys 0.0705 0.0499 0.1373 0.0711 0.0861 0.0805 0.0997 0.0979 0.1189 0.1060 0.0940 0.0890 0.0697 0.2525 0.1088 0.0926 0.1423 0.0541 0.0500 0.0623 0.0764 0.0788 0.1377 0.1062 Lys-Ala 0.0004 0.0004 0.0013 0.0007 0.0009 0.0019 0.0029 0.0008 0.0041 0.0012 0.0009 0.0002 0.0009 0.0018 0.0014 0.0007 0.0037 0.0003 0.0007 0.0017 0.0019 0.0014 0.0038 0.0026 Lys-Gln 0.0002 0.0002 0.0007 0.0001 0.0003 0.0005 0.0007 0.0003 0.0008 0.0003 0.0002 0.0001 0.0003 0.0006 0.0004 0.0002 0.0009 0.0001 0.0001 0.0003 0.0005 0.0003 0.0011 0.0004 Lys-Phe/Phe-Lys 0.0001 0.0001 0.0003 0.0001 0.0003 0.0002 0.0007 0.0002 0.0010 0.0002 0.0001 0.0001 0.0004 0.0007 0.0002 0.0003 0.0011 0.0001 0.0003 0.0007 0.0006 0.0003 0.0017 0.0006 Lys-Ser/Ser-Lys 0.0005 0.0007 0.0023 0.0005 0.0012 0.0023 0.0042 0.0016 0.0063 0.0015 0.0012 0.0005 0.0016 0.0020 0.0014 0.0012 0.0051 0.0006 0.0011 0.0024 0.0035 0.0018 0.0058 0.0033 Lys-Tyr/Tyr-Lys 0.0002 0.0002 0.0013 0.0002 0.0006 0.0004 0.0009 0.0002 0.0014 0.0003 0.0002 0.0001 0.0007 0.0008 0.0020 0.0004 0.0018 0.0002 0.0003 0.0005 0.0011 0.0004 0.0014 0.0007 Lys-Val 0.0001 0.0003 0.0004 0.0001 0.0003 0.0004 0.0013 0.0002 0.0013 0.0003 0.0002 0.0002 0.0007 0.0009 0.0004 0.0005 0.0015 0.0002 0.0003 0.0008 0.0008 0.0004 0.0019 0.0011 Maculosin/ 0.0001 0.0000 0.0003 0.0010 0.0000 0.0006 0.0000 0.0008 0.0010 0.0006 0.0005 0.0010 0.0011 0.0013 0.0021 0.0001 Malonylcarnitine 0.0004 0.0001 0.0003 0.0003 0.0002 0.0001 0.0002 0.0001 0.0002 0.0001 0.0001 0.0002 0.0005 0.0002 0.0001 0.0001 0.0002 Melicopine/ 0.0003 0.0022 0.0015 0.0011 0.0020 0.0012 0.0035 0.0022 0.0064 0.0024 0.0026 0.0015 0.0010 0.0109 0.0093 0.0015 0.0036 0.0015 0.0031 0.0027 0.0017 0.0026 0.0064 0.0035 Met 0.0091 0.0099 0.0279 0.0070 0.0099 0.0149 0.0130 0.0079 0.0259 0.0073 0.0147 0.0142 0.0126 0.0550 0.0337 0.0210 0.0359 0.0148 0.0054 0.0062 0.0129 0.0154 0.0176 0.0111 Met-Gln 0.0001 0.0001 0.0003 0.0002 0.0002 0.0003 0.0005 0.0002 0.0007 0.0002 0.0002 0.0002 0.0003 0.0002 0.0001 0.0007 0.0001 0.0002 0.0004 0.0003 0.0003 0.0007 0.0004 Methaphenilene/ 0.0001 0.0001 0.0001 0.0001 0.0002 0.0004 0.0002 0.0005 0.0005 0.0001 0.0001 0.0001 0.0002 0.0002 Methionine sulfoxide 0.0003 0.0003 0.0005 0.0003 0.0002 0.0005 0.0010 0.0003 0.0006 0.0002 0.0002 0.0005 0.0003 0.0008 0.0002 0.0003 0.0006 0.0006 0.0002 0.0002 0.0002 0.0002 0.0004 0.0002 Methyldopa anhydrous/ Enicoflavine/ 0.0002 0.0001 0.0003 0.0001 0.0002 0.0004 0.0005 0.0007 0.0001 0.0001 0.0005 Metronidazole 0.0002 0.0001 0.0001 0.0002 0.0002 0.0002 0.0002 0.0002 0.0003 0.0002 0.0002 0.0002 0.0002 Met-Thr 0.0000 0.0000 0.0001 0.0007 0.0001 0.0002 0.0002 0.0001 0.0002 0.0001 0.0001 0.0001 0.0002 0.0001 0.0002 0.0001 0.0001 0.0001 0.0002 0.0001 0.0003 0.0002 N1-Methyl-4-pyridone-5-carboxamide 0.0001 0.0002 0.0007 0.0008 0.0002 0.0013 0.0020 0.0021 0.0017 0.0011 0.0006 0.0005 0.0002 0.0012 0.0007 0.0009 0.0005 0.0011 N5-Ethylglutamine 0.0002 0.0001 0.0002 0.0002 0.0001 0.0002 0.0004 0.0002 0.0002 0.0002 0.0001 0.0002 0.0002 0.0004 0.0003 0.0003 0.0001 0.0001 0.0002 N6-Acetyllysine 0.0001 0.0001 0.0004 0.0002 0.0001 0.0001 0.0003 0.0001 0.0004 0.0002 0.0001 0.0002 0.0002 0.0019 0.0001 0.0003 0.0004 0.0002 0.0001 0.0001 0.0002 0.0003 0.0002 N6-Methyllysine 0.0002 0.0004 0.0005 0.0004 0.0035 0.0003 0.0004 0.0006 0.0006 0.0004 0.0027 0.0003 0.0009 0.0021 0.0008 0.0012 0.0008 0.0017 0.0035 0.0008 0.0007 0.0006 0.0012 0.0007 N8-Acetylspermidine 0.0039 0.0010 0.0045 0.0026 0.0148 0.0016 0.0034 0.0027 0.0081 0.0018 0.0021 0.0013 0.0078 0.0064 0.0007 0.0317 0.0064 0.0071 0.0013 0.0084 0.0035 0.0014 0.0120 0.0031 N-Acetyl-D-fucosamine/ N-Acetyl-D-quinovosamine/ 0.0001 0.0001 0.0000 0.0005 0.0007 0.0002 0.0005 0.0004 0.0002 0.0002 0.0002 0.0002 0.0003 0.0001 0.0002 0.0003 0.0003 0.0002 N-Acetylgalactosamine 0.0009 0.0003 0.0046 0.0015 0.0028 0.0037 0.0015 0.0012 0.0065 0.0010 0.0068 0.0013 0.0010 0.0046 0.0038 0.0008 0.0079 0.0027 0.0030 0.0011 0.0016 0.0062 0.0135 0.0035 N-Acetylhistidine 0.0003 0.0001 0.0002 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 N-Acetyl-L-citrulline/ 0.0004 0.0004 0.0015 0.0005 0.0013 0.0011 0.0013 0.0009 0.0018 0.0008 0.0009 0.0007 0.0010 0.0012 0.0007 0.0018 0.0003 0.0009 0.0013 0.0012 0.0023 0.0013 Nagilactone C/ Vernolide/ Gibberellin A8-catabolite/ 0.0001 0.0000 0.0005 0.0000 0.0002 0.0001 0.0002 0.0006 0.0003 0.0004 0.0005 0.0000 0.0001 0.0000 0.0002 0.0000 0.0001 0.0004 0.0001 0.0004 N-Ethylglycine 0.0007 0.0002 0.0005 0.0004 0.0009 0.0003 0.0003 0.0004 0.0009 0.0003 0.0022 0.0012 Neuraminic acid/ Miserotoxin/ 0.0001 0.0003 0.0006 0.0002 0.0002 0.0003 0.0001 0.0002 0.0003 0.0001 0.0002 0.0002 0.0005 0.0006 0.0002 0.0003 0.0006 0.0007 0.0001 0.0001 0.0002 0.0002 0.0002 0.0001 Nicotinamide 0.0160 0.0186 0.0597 0.0151 0.0316 0.0472 0.0889 0.0656 0.0664 0.0756 0.0798 0.0542 0.0398 0.0479 0.0336 0.0147 0.0717 0.0138 0.0276 0.0299 0.0604 0.0587 0.0613 0.0675 N-Methylethanolamine phosphate/ D-1-Aminopropan-2-ol O-phosphate/ L-1-Aminopropan-2-ol O-phosphate/ 0.0005 0.0001 0.0004 0.0009 0.0002 0.0004 0.0020 0.0010 0.0011 0.0006 0.0013 0.0007 0.0007 0.0003 0.0004 0.0003 0.0005 0.0047 0.0055 0.0008 0.0002 0.0004 0.0030 0.0019 NMN 0.0001 0.0002 0.0001 0.0008 0.0015 0.0006 0.0003 0.0004 0.0017 0.0004 0.0011 0.0000 0.0002 0.0009 0.0001 0.0001 0.0001 0.0002 0.0003 0.0006 0.0011 0.0005 0.0004 N_N-Dimethylglycine 0.0026 0.0006 0.0005 0.0020 0.0045 0.0049 0.0133 0.0051 0.0041 0.0052 0.0098 0.0026 0.0031 0.0023 0.0004 0.0014 0.0013 0.0020 0.0063 0.0115 0.0036 0.0030 0.0034 0.0030 Noradrenaline 0.0001 0.0001 0.0001 0.0003 0.0001 0.0001 0.0002 0.0003 0.0001 0.0006 0.0004 Norfloxacin/ 0.0001 0.0000 0.0005 0.0000 0.0002 0.0001 0.0001 0.0003 0.0002 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0003 0.0001 0.0002 O-Acetylcarnitine 0.0280 0.0180 0.0126 0.0433 0.0232 0.0488 0.0512 0.0251 0.0098 0.0169 0.0361 0.0599 0.0475 0.1029 0.0242 0.0716 0.0943 0.0736 0.0568 0.0424 0.0355 0.0183 0.0548 0.0238 Octanoylcarnitine 0.0004 0.0003 0.0001 0.0001 0.0001 0.0003 0.0002 0.0002 0.0003 0.0002 0.0002 0.0004 0.0004 0.0001 0.0005 0.0004 0.0003 0.0001 0.0001 Ophthalmic acid 0.0008 0.0026 0.0031 0.0013 0.0434 0.0272 0.0136 0.0183 0.0122 0.0137 0.0043 0.0046 0.0134 0.0010 0.0030 0.0012 0.0020 0.0042 0.0200 0.0215 0.0039 0.0166 0.0109 0.0063 Ornithine 0.0468 0.0099 0.0531 0.0253 0.0218 0.0345 0.0919 0.0614 0.0675 0.0501 0.0270 0.0659 0.0448 0.0930 0.0377 0.0267 0.0891 0.0120 0.0099 0.0437 0.0344 0.0476 0.0992 0.0732 Oxotremorine/ Isoproturon/ Monoethylglycinexylidide/ 0.0002 0.0001 0.0007 0.0002 0.0008 0.0001 0.0027 0.0002 0.0011 0.0009 0.0013 0.0002 0.0006 0.0018 0.0011 0.0010 0.0002 0.0024 0.0014 Pantetheine 4^-phosphate/ 0.0001 0.0000 0.0001 0.0002 0.0001 0.0001 0.0005 0.0003 0.0003 0.0004 0.0002 0.0001 0.0002 0.0001 0.0001 0.0000 0.0002 0.0001 0.0001 0.0003 0.0002 0.0002 0.0005 0.0002 Phe 0.0511 0.0394 0.0827 0.0499 0.0753 0.1014 0.0865 0.0809 0.1157 0.0598 0.0630 0.0661 0.0602 0.1578 0.1024 0.0772 0.1362 0.0579 0.0340 0.0302 0.0532 0.0862 0.1102 0.0843 Phe-Arg_divalent 0.0001 0.0001 0.0003 0.0001 0.0003 0.0004 0.0007 0.0002 0.0012 0.0003 0.0002 0.0001 0.0003 0.0004 0.0002 0.0001 0.0007 0.0000 0.0003 0.0006 0.0005 0.0004 0.0013 0.0008 Phe-Asn 0.0002 0.0002 0.0008 0.0001 0.0003 0.0003 0.0003 0.0001 0.0005 0.0001 0.0001 0.0002 0.0005 0.0011 0.0004 0.0005 0.0009 0.0003 0.0003 0.0003 0.0004 0.0002 0.0006 0.0003 Phe-Gln 0.0002 0.0002 0.0009 0.0009 0.0012 0.0010 0.0015 0.0009 0.0014 0.0009 0.0007 0.0004 0.0007 0.0009 0.0007 0.0005 0.0016 0.0002 0.0003 0.0008 0.0010 0.0008 0.0019 0.0013 Phe-Thr 0.0003 0.0003 0.0005 0.0006 0.0005 0.0009 0.0026 0.0010 0.0050 0.0012 0.0009 0.0006 0.0014 0.0017 0.0005 0.0006 0.0027 0.0004 0.0019 0.0035 0.0015 0.0011 0.0068 0.0019 Phe-Val 0.0003 0.0002 0.0005 0.0003 0.0002 0.0003 0.0007 0.0001 0.0011 0.0002 0.0001 0.0003 0.0006 0.0018 0.0004 0.0006 0.0011 0.0004 0.0007 0.0007 0.0007 0.0002 0.0016 0.0005 Phosphorylcholine 0.3022 0.0904 0.3358 0.2903 0.2730 0.2283 0.1037 0.0910 0.0728 0.0559 0.1224 0.0539 0.1099 0.0684 0.0672 0.0314 0.1393 0.2967 0.2016 0.0864 0.0506 0.0264 0.0930 0.0394 Pipecolic acid 0.0004 0.0002 0.0005 0.0008 0.0012 0.0006 0.0018 0.0010 0.0009 0.0013 0.0012 0.0006 0.0013 0.0004 0.0009 0.0012 0.0010 0.0025 0.0015 0.0009 0.0013 0.0016 0.0014 Prenyl-L-cysteine/ 0.0001 0.0003 0.0005 0.0003 0.0001 0.0001 0.0002 0.0002 0.0002 0.0001 0.0002 Pro 0.0950 0.0830 0.1866 0.1050 0.0848 0.0996 0.1111 0.1111 0.1072 0.1075 0.1129 0.0785 0.3105 0.2662 0.1612 0.2300 0.2195 0.1548 0.0813 0.3234 0.0824 0.1285 0.2020 0.1227 Pro-Ala 0.0001 0.0001 0.0003 0.0002 0.0002 0.0006 0.0001 0.0005 0.0001 0.0001 0.0007 0.0002 0.0013 0.0002 0.0002 0.0007 0.0102 0.0142 0.0004 0.0004 0.0002 0.0008 0.0003 Pro-Arg_divalent 0.0000 0.0000 0.0001 0.0000 0.0001 0.0001 0.0002 0.0001 0.0002 0.0000 0.0000 0.0001 0.0001 0.0002 0.0004 0.0001 0.0002 0.0001 0.0001 0.0001 0.0001 0.0002 0.0003 0.0002 Pro-Ser 0.0001 0.0004 0.0001 0.0001 0.0004 0.0004 0.0005 0.0002 0.0004 0.0004 0.0003 0.0006 0.0002 Pro-Val 0.0002 0.0002 0.0006 0.0002 0.0005 0.0003 0.0008 0.0003 0.0014 0.0003 0.0004 0.0006 0.0003 0.0011 0.0004 0.0005 0.0008 0.0003 0.0003 0.0004 0.0006 0.0005 0.0014 0.0006 Putrescine 0.0020 0.0012 0.0213 0.0059 0.0176 0.0046 0.0142 0.0084 0.0183 0.0078 0.0069 0.0035 0.0084 0.0036 0.0008 0.0119 0.0099 0.0069 0.0046 0.0097 0.0042 0.0049 0.0244 0.0092 Pyridoxamine 5^-phosphate 0.0001 0.0000 0.0002 0.0002 0.0008 0.0004 0.0013 0.0015 0.0018 0.0010 0.0011 0.0004 0.0006 0.0001 0.0001 0.0001 0.0007 0.0003 0.0014 0.0012 0.0011 0.0010 0.0020 0.0013 (R)-1-Aminopropan-2-ol/ 1-Aminopropan-2-ol/ 0.0005 0.0001 0.0003 0.0006 0.0002 0.0005 0.0021 0.0005 0.0018 0.0006 0.0008 0.0004 0.0004 0.0004 0.0001 0.0013 0.0027 0.0038 0.0006 0.0003 0.0005 0.0011 0.0016 Ranitidine 0.0009 RU-0211/ 6alpha-Fluoro-17-hydroxypregn-4-ene-3_20-dione acetate/ 0.0008 0.0001 0.0014 0.0014 0.0019 0.0009 0.0074 0.0014 0.0051 0.0037 0.0023 0.0008 0.0010 0.0004 0.0007 0.0003 0.0028 0.0001 0.0002 0.0022 0.0032 0.0019 0.0024 0.0055 Saccharopine 0.0002 0.0000 0.0003 0.0002 0.0003 0.0004 0.0024 0.0010 0.0004 0.0002 0.0003 0.0004 0.0002 0.0005 0.0001 0.0001 0.0020 0.0003 0.0007 0.0003 0.0002 0.0004 0.0003 0.0003 S-Adenosylhomocysteine 0.0006 0.0002 0.0014 0.0024 0.0011 0.0013 0.0016 0.0014 0.0027 0.0012 0.0007 0.0003 0.0008 0.0007 0.0022 0.0006 0.0015 0.0005 0.0010 0.0013 0.0008 0.0008 0.0023 0.0012 S-Adenosylmethionine 0.0105 0.0007 0.0040 0.0065 0.0034 0.0058 0.0009 0.0033 0.0005 0.0013 0.0002 0.0004 0.0012 0.0004 0.0005 0.0009 0.0027 0.0019 0.0012 0.0010 0.0002 0.0003 0.0020 0.0008 S-Allyl-L-cysteine/ 0.0002 0.0013 0.0003 0.0001 0.0001 0.0009 0.0008 0.0021 0.0016 0.0005 0.0004 0.0004 0.0001 0.0001 0.0004 0.0006 0.0007 0.0003 0.0003 0.0004 Sarcosine 0.0021 0.0005 0.0003 0.0027 0.0065 0.0036 0.0037 0.0057 0.0044 0.0052 0.0044 0.0010 0.0036 0.0013 0.0008 0.0016 0.0030 0.0039 0.0061 0.0035 0.0021 0.0045 0.0074 0.0048 SDMA 0.0004 0.0001 0.0024 0.0005 0.0010 0.0005 0.0009 0.0010 0.0035 0.0009 0.0006 0.0006 0.0005 0.0006 0.0004 0.0008 0.0008 0.0005 0.0008 0.0005 0.0004 0.0006 0.0021 0.0011 Ser 0.0582 0.0213 0.1638 0.0613 0.1718 0.0191 0.0963 0.0688 0.0832 0.0632 0.0580 0.0572 0.0581 0.1242 0.0693 0.0722 0.0755 0.0603 0.0991 0.0860 0.0572 0.0224 0.0882 0.0607 Ser-Gly/Gly-Ser 0.0004 0.0006 0.0015 0.0007 0.0012 0.0015 0.0017 0.0008 0.0029 0.0009 0.0010 0.0004 0.0010 0.0017 0.0015 0.0010 0.0025 0.0004 0.0008 0.0012 0.0017 0.0012 0.0029 0.0013 Ser-His 0.0002 0.0002 0.0004 0.0001 0.0003 0.0004 0.0007 0.0002 0.0010 0.0003 0.0002 0.0001 0.0004 0.0005 0.0004 0.0003 0.0010 0.0001 0.0002 0.0005 0.0007 0.0003 0.0013 0.0006 Ser-Ser 0.0005 0.0007 0.0019 0.0004 0.0006 0.0011 0.0012 0.0006 0.0019 0.0006 0.0008 0.0003 0.0010 0.0014 0.0013 0.0012 0.0026 0.0004 0.0006 0.0010 0.0014 0.0008 0.0022 0.0011 Ser-Thr 0.0005 0.0006 0.0020 0.0005 0.0014 0.0011 0.0017 0.0008 0.0027 0.0008 0.0009 0.0003 0.0012 0.0022 0.0015 0.0013 0.0029 0.0005 0.0010 0.0013 0.0021 0.0011 0.0029 0.0015 S-Methylglutathione 0.0002 0.0000 0.0004 0.0012 0.0004 0.0007 0.0036 0.0039 0.0026 0.0031 0.0014 0.0003 0.0018 0.0001 0.0002 0.0000 0.0008 0.0005 0.0031 0.0029 0.0014 0.0012 0.0056 0.0038 Spermidine 0.0051 0.0045 0.0073 0.0027 0.0054 0.0041 0.0102 0.0033 0.0072 0.0049 0.0031 0.0064 0.0018 0.0061 0.0017 0.0018 0.0043 0.0364 0.0216 0.0083 0.0026 0.0033 0.0173 0.0047 Spermine 0.0009 0.0010 0.0005 0.0004 0.0006 0.0006 0.0015 0.0006 0.0007 0.0010 0.0006 0.0013 0.0001 0.0008 0.0005 0.0109 0.0154 0.0004 0.0004 0.0004 0.0003 0.0011 ß-Ala 0.0340 0.0103 0.0084 0.0251 0.0352 0.0142 0.0278 0.0367 0.0531 0.0416 0.0793 0.0063 0.0267 0.0123 0.0037 0.0120 0.0330 0.0285 0.0369 0.0305 0.0200 0.0549 0.0521 0.0353 Stachydrine 0.0021 0.0016 0.0053 0.0028 0.0032 0.0217 0.0058 0.0042 0.0098 0.0020 0.0031 0.0064 0.0027 0.0041 0.0028 0.0005 0.0032 0.0020 0.0031 0.0023 0.0045 0.0085 0.0009 0.0034 Taurine 0.0281 0.0411 0.0596 0.0227 0.0092 0.0143 0.0195 0.0137 0.0177 0.0113 0.0126 0.0269 0.0619 0.2352 0.0617 0.1072 0.0527 0.1243 0.0101 0.0129 0.0354 0.0086 0.0317 0.0111 Thiamine 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0005 0.0001 0.0003 0.0001 0.0001 0.0001 0.0001 0.0000 0.0002 0.0000 0.0001 0.0002 0.0002 0.0003 0.0004 0.0002 Thiaproline 0.0367 0.0456 0.0672 0.0109 0.0198 0.0251 0.1283 0.0187 0.0330 0.0199 0.0396 0.0159 0.0467 0.0442 0.0211 0.0162 0.0579 0.1042 0.0843 0.0440 0.0227 0.0221 0.0390 0.0306 Thiomorpholine 3-carboxylate/ 0.0012 0.0005 0.0002 0.0016 0.0020 0.0022 0.0022 0.0017 0.0015 0.0013 0.0004 0.0007 0.0015 0.0028 0.0004 0.0019 0.0022 0.0015 0.0025 Thr 0.0440 0.0338 0.1086 0.0649 0.0862 0.0606 0.0819 0.0704 0.0865 0.0623 0.0704 0.0470 0.0862 0.1452 0.1318 0.0889 0.1328 0.0790 0.0690 0.0705 0.0594 0.0869 0.1009 0.0824 Thr-Asp/Asp-Thr/Ser-Glu 0.0001 0.0001 0.0003 0.0001 0.0001 0.0002 0.0003 0.0001 0.0003 0.0001 0.0001 0.0002 0.0004 0.0002 0.0002 0.0004 0.0001 0.0001 0.0001 0.0002 0.0001 0.0004 0.0002 Thr-Glu 0.0001 0.0001 0.0004 0.0001 0.0002 0.0003 0.0004 0.0002 0.0004 0.0002 0.0002 0.0001 0.0003 0.0008 0.0003 0.0003 0.0006 0.0002 0.0002 0.0002 0.0003 0.0003 0.0006 0.0003 Thr-Lys 0.0003 0.0005 0.0021 0.0003 0.0007 0.0009 0.0018 0.0007 0.0028 0.0007 0.0006 0.0002 0.0012 0.0026 0.0007 0.0007 0.0025 0.0003 0.0004 0.0009 0.0016 0.0009 0.0025 0.0013 Thr-Thr 0.0003 0.0003 0.0010 0.0002 0.0006 0.0004 0.0005 0.0003 0.0006 0.0003 0.0003 0.0001 0.0004 0.0009 0.0006 0.0007 0.0010 0.0002 0.0002 0.0004 0.0008 0.0003 0.0008 0.0004 Thr-Tyr/Tyr-Thr 0.0002 0.0001 0.0003 0.0001 0.0003 0.0001 0.0011 0.0002 0.0006 0.0003 0.0002 0.0001 0.0004 0.0008 0.0002 0.0003 0.0006 0.0002 0.0011 0.0009 0.0008 0.0003 0.0012 0.0004 Thymine 0.0050 0.0014 0.0016 0.0083 0.0034 0.0157 0.0212 0.0213 0.0113 0.0162 0.0097 0.0119 0.0066 0.0071 0.0027 0.0032 0.0104 0.0090 0.0346 0.0238 0.0040 0.0249 0.0424 0.0223 trans-Glutaconic acid 0.0012 0.0005 0.0009 0.0011 0.0007 0.0002 0.0006 0.0004 0.0012 0.0004 0.0004 0.0006 0.0003 Trigonelline 0.0002 0.0001 0.0026 0.0001 0.0002 0.0003 0.0019 0.0004 0.0095 0.0007 0.0002 0.0004 0.0003 0.0003 0.0026 0.0009 0.0019 0.0004 0.0003 0.0003 0.0028 0.0054 Trimethylamine 0.0065 0.0006 0.0009 0.0007 0.0004 0.0004 0.0012 0.0008 0.0005 0.0005 0.0007 0.0004 Trimethylamine N-oxide 0.0016 0.0010 0.0078 0.0002 0.0003 0.0002 0.0019 0.0003 0.0062 0.0003 0.0004 0.0003 0.0011 0.0019 0.0006 0.0011 0.0017 0.0010 0.0004 0.0006 0.0007 0.0002 0.0008 0.0006 Trp 0.0101 0.0068 0.0091 0.0078 0.0103 0.0137 0.0091 0.0072 0.0081 0.0081 0.0065 0.0145 0.0081 0.0089 0.0194 0.0156 0.0163 0.0015 0.0005 0.0043 0.0031 0.0112 0.0148 0.0090 Tyr 0.0289 0.0248 0.0588 0.0258 0.0495 0.0332 0.0361 0.0379 0.0517 0.0393 0.0369 0.0322 0.0330 0.0892 0.0711 0.0476 0.0694 0.0291 0.0125 0.0192 0.0269 0.0389 0.0420 0.0365 Tyramine 0.0000 0.0001 0.0002 0.0001 0.0000 0.0005 0.0001 0.0002 0.0001 0.0001 0.0006 0.0001 Tyr-Arg_divalent 0.0005 0.0002 0.0006 0.0004 0.0005 0.0009 0.0044 0.0006 0.0034 0.0012 0.0006 0.0003 0.0009 0.0004 0.0014 0.0003 0.0035 0.0003 0.0005 0.0022 0.0020 0.0013 0.0044 0.0029 Tyr-Gln 0.0003 0.0004 0.0007 0.0002 0.0003 0.0004 0.0009 0.0003 0.0016 0.0004 0.0004 0.0002 0.0006 0.0014 0.0004 0.0006 0.0014 0.0002 0.0003 0.0009 0.0009 0.0005 0.0021 0.0007 Tyr-Gly 0.0001 0.0002 0.0004 0.0001 0.0002 0.0002 0.0004 0.0001 0.0006 0.0001 0.0001 0.0001 0.0003 0.0009 0.0003 0.0003 0.0006 0.0002 0.0002 0.0002 0.0004 0.0002 0.0007 0.0002 Tyr-His 0.0011 0.0002 0.0015 0.0006 0.0009 0.0012 0.0069 0.0007 0.0047 0.0024 0.0011 0.0004 0.0010 0.0002 0.0021 0.0003 0.0046 0.0002 0.0004 0.0020 0.0040 0.0025 0.0036 0.0064 Uracil 0.0013 0.0023 0.0086 0.0075 0.0041 0.0085 0.0084 0.0022 0.0081 0.0041 0.0047 0.0080 0.0026 0.0071 0.0157 0.0027 0.0107 0.0092 0.0028 0.0026 0.0034 0.0063 0.0081 0.0077 Urea 0.3041 0.2836 0.2294 0.3328 0.3494 0.2615 0.3452 0.2890 0.1981 0.3301 0.3515 0.2999 0.3010 0.3698 0.1774 0.2849 0.4732 0.1639 0.1423 0.2245 0.1821 0.2028 0.2869 0.3587 Urethane/ 2-Nitropropane/ HMMF/ 0.0007 0.0007 0.0003 0.0010 0.0031 0.0011 0.0025 0.0015 0.0011 0.0018 0.0022 0.0007 0.0013 0.0016 0.0021 0.0012 0.0014 0.0014 0.0020 0.0014 0.0010 0.0011 0.0020 0.0021 Uridine 0.0024 0.0074 0.0048 0.0117 0.0054 0.0127 0.0257 0.0126 0.0251 0.0135 0.0083 0.0122 0.0063 0.0041 0.0039 0.0037 0.0052 0.0080 0.0137 0.0112 0.0071 0.0087 0.0194 0.0192 Urocanic acid 0.0004 0.0001 0.0001 0.0002 0.0001 0.0001 0.0003 0.0000 0.0001 0.0001 0.0001 0.0016 0.0006 0.0014 0.0002 0.0015 0.0001 0.0018 0.0003 0.0008 0.0002 0.0001 0.0006 0.0001 Val 0.0995 0.1061 0.1332 0.1194 0.1039 0.1189 0.1268 0.1262 0.1290 0.1267 0.1113 0.1212 0.1108 0.2744 0.1312 0.1306 0.2047 0.1272 0.0667 0.0818 0.0804 0.1064 0.1615 0.1271 Val-Arg_divalent 0.0002 0.0003 0.0007 0.0002 0.0003 0.0006 0.0008 0.0004 0.0010 0.0003 0.0003 0.0002 0.0006 0.0015 0.0005 0.0008 0.0012 0.0002 0.0003 0.0005 0.0010 0.0004 0.0013 0.0006 Val-Asp 0.0003 0.0003 0.0013 0.0002 0.0008 0.0009 0.0009 0.0004 0.0011 0.0003 0.0004 0.0001 0.0005 0.0009 0.0008 0.0008 0.0013 0.0006 0.0005 0.0005 0.0006 0.0005 0.0017 0.0006 Val-Glu 0.0002 0.0003 0.0008 0.0002 0.0008 0.0008 0.0007 0.0005 0.0012 0.0004 0.0004 0.0001 0.0006 0.0031 0.0006 0.0006 0.0013 0.0003 0.0003 0.0004 0.0007 0.0004 0.0013 0.0007 Val-Gly/N-Acetylornithine 0.0006 0.0009 0.0026 0.0004 0.0023 0.0018 0.0039 0.0016 0.0062 0.0014 0.0013 0.0004 0.0021 0.0018 0.0016 0.0019 0.0054 0.0008 0.0015 0.0016 0.0033 0.0017 0.0060 0.0026 Val-His 0.0004 0.0004 0.0006 0.0002 0.0004 0.0004 0.0012 0.0002 0.0010 0.0003 0.0002 0.0002 0.0006 0.0006 0.0004 0.0006 0.0013 0.0002 0.0002 0.0005 0.0005 0.0005 0.0016 0.0009 Val-Lys 0.0002 0.0002 0.0009 0.0003 0.0007 0.0008 0.0016 0.0007 0.0020 0.0007 0.0005 0.0002 0.0007 0.0015 0.0003 0.0005 0.0016 0.0002 0.0004 0.0009 0.0010 0.0008 0.0019 0.0014 Vulgaxanthin-II/ Psorospermin/ S-[2-(N7-Guanyl)ethyl]-N-acetyl-L-cysteine/ Methylophiopogonone A/ 0.0004 0.0000 0.0001 0.0001 0.0002 0.0014 0.0008 0.0012 0.0004 0.0004 0.0003 0.0002 0.0005 0.0001 0.0001 0.0013 0.0008 0.0004 0.0005 0.0002 0.0021 0.0011 0.0032 XC0003 0.0002 0.0002 0.0004 0.0001 0.0003 0.0002 0.0004 0.0004 0.0002 0.0020 0.0003 0.0009 0.0002 0.0004 0.0002 XC0007 0.0003 0.0005 0.0014 0.0004 0.0009 0.0011 0.0023 0.0012 0.0020 0.0012 0.0009 0.0003 0.0012 0.0035 0.0005 0.0010 0.0023 0.0004 0.0007 0.0014 0.0016 0.0010 0.0035 0.0016 XC0014 0.0007 0.0004 0.0019 0.0003 0.0011 0.0002 0.0005 0.0003 0.0003 0.0002 0.0005 0.0002 0.0006 0.0006 0.0020 0.0004 0.0005 0.0013 0.0004 0.0003 0.0002 0.0003 0.0004 0.0003 XC0016 0.0071 0.0063 0.0034 0.0306 0.0049 0.0237 0.0545 0.0431 0.0146 0.0461 0.0124 0.0112 0.0055 0.0058 0.0211 0.0167 0.0258 0.0016 0.0055 0.0103 0.0072 0.0615 0.0337 0.0457 XC0018 0.0006 0.0008 0.0039 0.0007 0.0024 0.0019 0.0036 0.0014 0.0053 0.0014 0.0011 0.0005 0.0021 0.0063 0.0010 0.0018 0.0050 0.0008 0.0016 0.0031 0.0030 0.0016 0.0073 0.0028 XC0019 0.0002 0.0002 0.0006 0.0002 0.0002 0.0002 0.0006 0.0004 0.0007 0.0004 0.0003 0.0005 0.0003 0.0004 0.0002 0.0005 0.0004 0.0003 0.0002 0.0003 0.0003 0.0003 0.0004 0.0004 XC0023 0.0001 0.0001 0.0002 0.0001 0.0001 0.0001 0.0002 0.0002 0.0004 0.0001 0.0002 0.0002 0.0002 0.0001 0.0002 0.0001 0.0003 XC0025 0.0003 0.0002 0.0008 0.0003 0.0001 0.0001 0.0005 0.0002 0.0005 0.0003 0.0005 0.0008 0.0004 0.0006 0.0001 0.0001 0.0003 0.0001 0.0001 0.0003 0.0003 0.0002 0.0002 0.0003 XC0026 0.0001 0.0001 0.0005 0.0001 0.0003 0.0004 0.0006 0.0004 0.0010 0.0002 0.0001 0.0001 0.0004 0.0019 0.0002 0.0005 0.0010 0.0003 0.0002 0.0005 0.0005 0.0003 0.0013 0.0004 XC0029 0.0001 0.0001 0.0010 0.0002 0.0002 0.0003 0.0002 0.0001 0.0012 0.0003 0.0004 0.0004 0.0004 0.0002 0.0003 0.0008 0.0004 XC0030 0.0001 0.0001 0.0002 0.0002 0.0001 0.0002 0.0002 0.0002 0.0003 0.0002 0.0003 0.0001 0.0002 0.0001 0.0001 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0001 0.0002 0.0002 XC0032 0.0032 0.0064 0.0098 0.0011 0.0010 0.0112 0.0041 0.0168 0.0144 0.0029 0.0021 0.0031 0.0009 0.0010 0.0010 0.0070 0.0020 0.0025 0.0033 0.0017 0.0151 XC0033 0.0003 0.0003 0.0016 0.0002 0.0004 0.0004 0.0019 0.0008 0.0007 0.0007 0.0003 0.0005 0.0007 0.0004 0.0013 0.0007 0.0009 0.0015 0.0007 0.0004 0.0004 0.0021 0.0006 XC0041 0.0003 0.0003 0.0020 0.0010 0.0007 0.0010 0.0004 0.0006 0.0023 0.0015 0.0006 0.0003 0.0011 0.0006 XC0044 0.0002 0.0001 0.0002 0.0003 0.0004 0.0001 0.0001 0.0001 0.0001 0.0002 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 XC0046 0.0004 0.0004 0.0007 0.0007 0.0005 0.0009 0.0012 0.0013 0.0017 0.0012 0.0011 0.0007 0.0007 0.0007 0.0004 0.0009 0.0009 0.0002 0.0006 0.0009 0.0008 0.0013 0.0011 XC0047 0.0003 0.0001 0.0011 0.0014 0.0001 0.0017 0.0002 0.0001 0.0006 0.0001 0.0001 0.0003 0.0002 0.0003 0.0003 0.0003 0.0004 0.0002 0.0001 0.0002 0.0002 0.0001 XC0049 0.0002 0.0001 0.0015 0.0027 0.0004 0.0019 0.0012 0.0014 0.0020 0.0013 0.0016 0.0004 0.0005 0.0001 0.0001 0.0009 0.0006 0.0012 0.0006 0.0007 0.0013 0.0008 0.0012 XC0052 0.0001 0.0001 0.0001 0.0007 0.0006 0.0005 0.0005 0.0004 0.0001 0.0002 0.0001 0.0005 0.0005 0.0003 0.0002 0.0005 0.0006 XC0054 0.0001 0.0001 0.0002 0.0003 0.0004 0.0002 0.0001 0.0001 0.0001 0.0001 0.0002 0.0001 0.0001 0.0003 0.0002 XC0055 0.0004 0.0002 0.0008 0.0007 0.0002 0.0001 0.0017 0.0005 0.0009 0.0006 0.0011 0.0016 0.0009 0.0008 0.0001 0.0002 0.0008 0.0002 0.0005 0.0008 0.0005 0.0005 0.0009 XC0061 0.0026 0.0016 0.0007 0.0629 0.1844 0.0283 0.0792 0.0870 0.0084 0.0447 0.0244 0.0041 0.0196 0.0128 0.0010 0.0291 0.0074 0.0349 0.0682 0.0484 0.0191 0.0237 0.0766 XC0062 0.0001 0.0002 0.0002 0.0002 0.0001 0.0015 0.0011 0.0015 0.0014 0.0009 0.0008 0.0015 0.0008 0.0001 0.0005 0.0010 0.0006 0.0004 0.0013 0.0008 0.0009 0.0005 0.0012 XC0063 0.0001 0.0001 0.0002 0.0003 0.0003 0.0007 0.0002 0.0002 0.0002 0.0002 0.0003 0.0001 0.0002 0.0001 0.0001 0.0002 0.0001 XC0064 0.0001 0.0002 0.0003 0.0008 0.0002 0.0006 0.0005 0.0006 0.0008 0.0006 0.0005 0.0003 0.0003 0.0001 0.0003 0.0004 0.0004 0.0004 0.0003 0.0004 0.0004 0.0007 0.0005 XC0067 0.0001 0.0003 0.0006 0.0009 0.0007 0.0008 0.0004 0.0005 0.0003 0.0002 0.0005 0.0003 0.0002 0.0002 0.0002 0.0008 0.0005 XC0071 0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 0.0004 0.0002 0.0006 0.0002 0.0002 0.0001 0.0001 0.0001 0.0001 0.0001 0.0002 0.0000 0.0002 0.0004 0.0001 0.0002 0.0004 0.0003 XC0073 0.0002 0.0001 0.0005 0.0003 0.0002 0.0001 0.0007 0.0004 0.0006 0.0004 0.0005 0.0005 0.0004 0.0004 0.0001 0.0002 0.0003 0.0002 0.0003 0.0004 0.0004 0.0002 0.0004 0.0004 XC0075 0.0003 0.0003 0.0009 0.0004 0.0008 0.0008 0.0008 0.0013 0.0006 0.0006 0.0006 0.0004 0.0005 0.0031 0.0004 0.0004 0.0019 0.0015 0.0004 0.0003 0.0004 0.0009 0.0006 0.0012 XC0080 0.0001 0.0001 0.0004 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0001 0.0002 0.0003 0.0001 0.0002 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 XC0082 0.0001 0.0001 0.0002 0.0001 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 0.0001 0.0002 XC0083 0.0024 0.0023 0.0009 0.0011 0.0017 0.0040 0.0063 0.0029 0.0016 0.0021 0.0008 0.0021 0.0035 0.0144 0.0004 0.0038 0.0177 0.0050 0.0057 0.0015 0.0017 0.0009 0.0040 0.0026 XC0084 0.0001 0.0001 0.0002 0.0002 0.0002 0.0002 0.0003 0.0004 0.0004 0.0004 0.0003 0.0002 0.0002 0.0001 0.0002 0.0002 0.0003 0.0002 0.0002 0.0002 0.0002 0.0002 0.0004 0.0003 XC0085 0.0001 0.0001 0.0004 0.0002 0.0002 0.0002 0.0002 0.0001 0.0002 0.0001 0.0001 0.0002 0.0002 0.0001 0.0000 0.0002 0.0001 0.0001 0.0002 0.0001 0.0002 0.0001 0.0001 XC0086 0.0001 0.0001 0.0003 0.0021 0.0002 0.0002 0.0009 0.0002 0.0002 0.0004 0.0005 0.0001 0.0002 0.0002 0.0033 0.0001 0.0003 0.0000 0.0001 0.0004 0.0003 0.0003 0.0007 0.0005 XC0089 0.0000 0.0001 0.0004 0.0003 0.0010 0.0005 0.0003 0.0001 0.0006 0.0001 0.0021 0.0014 0.0002 0.0012 0.0002 0.0002 0.0001 0.0001 0.0003 0.0020 0.0009 0.0002 0.0003 XC0096 0.0003 0.0001 0.0009 0.0004 0.0002 0.0002 0.0005 0.0002 0.0003 0.0002 0.0003 0.0007 0.0003 0.0003 0.0001 0.0003 0.0002 0.0001 0.0002 0.0002 0.0002 0.0003 0.0002 XC0097 0.0004 0.0002 0.0026 0.0005 0.0004 0.0004 0.0006 0.0007 0.0008 0.0005 0.0008 0.0004 0.0004 0.0006 0.0002 0.0003 0.0006 0.0002 0.0002 0.0002 0.0005 0.0004 0.0005 0.0005 XC0098 0.0001 0.0001 0.0003 0.0003 0.0030 0.0019 0.0006 0.0028 0.0002 0.0015 0.0005 0.0003 0.0008 0.0014 0.0005 0.0018 0.0016 0.0005 0.0017 0.0018 0.0025 XC0101 0.0001 0.0001 0.0001 0.0006 0.0017 0.0008 0.0007 0.0011 0.0002 0.0007 0.0004 0.0001 0.0003 0.0004 0.0011 0.0004 0.0004 0.0002 0.0010 0.0007 0.0005 0.0004 0.0009 0.0008 XC0102 0.0001 0.0001 0.0004 0.0002 0.0002 0.0002 0.0004 0.0004 0.0004 0.0004 0.0004 0.0003 0.0003 0.0003 0.0002 0.0003 0.0003 0.0003 0.0002 0.0001 0.0002 0.0003 0.0003 0.0003 XC0106 0.0000 0.0001 0.0001 0.0002 0.0001 0.0001 0.0001 0.0002 0.0002 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0002 0.0002 0.0001 0.0001 0.0001 0.0001 0.0001 0.0002 0.0001 XC0107 0.0007 0.0007 0.0024 0.0025 0.0014 0.0006 0.0102 0.0065 0.0075 0.0052 0.0050 0.0085 0.0077 0.0041 0.0002 0.0025 0.0044 0.0010 0.0006 0.0047 0.0056 0.0029 0.0058 0.0056 XC0108 0.0001 0.0001 0.0021 0.0011 0.0011 0.0016 0.0010 0.0006 0.0007 0.0006 0.0002 0.0003 0.0003 0.0002 0.0007 0.0004 0.0005 0.0005 0.0004 0.0008 XC0109 0.0002 0.0007 0.0007 0.0008 0.0003 0.0001 0.0036 0.0026 0.0027 0.0018 0.0019 0.0045 0.0045 0.0024 0.0003 0.0008 0.0015 0.0034 0.0006 0.0017 0.0018 0.0007 0.0007 0.0013 XC0110 0.0007 0.0007 0.0026 0.0012 0.0001 0.0001 0.0026 0.0031 0.0019 0.0035 0.0027 0.0018 0.0022 0.0013 0.0025 0.0011 0.0008 0.0001 0.0003 0.0006 0.0018 0.0011 0.0003 0.0020 XC0112 0.0001 0.0002 0.0004 0.0004 0.0008 0.0002 0.0003 0.0001 0.0001 0.0001 0.0003 0.0000 0.0001 0.0000 0.0003 0.0003 0.0004 XC0113 0.0002 0.0001 0.0003 0.0001 0.0001 0.0001 0.0002 0.0003 0.0002 0.0001 0.0002 0.0001 0.0004 0.0002 0.0002 0.0002 0.0003 0.0005 0.0002 0.0001 0.0001 0.0001 0.0001 0.0001 XC0114 0.0001 0.0000 0.0004 0.0002 0.0002 0.0001 0.0003 0.0002 0.0002 0.0002 0.0004 0.0002 0.0001 0.0001 0.0000 0.0002 0.0001 0.0000 0.0002 0.0001 0.0002 0.0001 0.0002 XC0115 0.0000 0.0000 0.0002 0.0001 0.0003 0.0003 0.0010 0.0011 0.0004 0.0011 0.0004 0.0000 0.0004 0.0004 0.0009 0.0000 0.0004 0.0004 0.0001 0.0003 0.0001 0.0004 XC0116 0.0002 0.0000 0.0001 0.0063 0.0007 0.0013 0.0043 0.0021 0.0038 0.0017 0.0018 0.0011 0.0011 0.0005 0.0000 0.0001 0.0012 0.0014 0.0027 0.0014 0.0030 0.0018 0.0046 0.0044 XC0117 0.0001 0.0000 0.0000 0.0003 0.0000 0.0007 0.0006 0.0012 0.0003 0.0004 0.0002 0.0002 0.0001 0.0000 0.0005 0.0001 0.0001 0.0001 0.0005 0.0004 0.0008 XC0121 0.0001 0.0000 0.0002 0.0001 0.0004 0.0001 0.0003 0.0003 0.0006 0.0003 0.0002 0.0001 0.0002 0.0003 0.0003 0.0002 0.0004 0.0002 0.0001 0.0002 0.0003 0.0002 XC0123 0.0001 0.0005 0.0003 0.0002 XC0125 0.0000 0.0000 0.0008 0.0002 0.0010 0.0011 0.0025 0.0005 0.0008 0.0005 0.0002 0.0001 0.0000 0.0000 0.0003 0.0001 0.0002 0.0001 0.0011 0.0006 0.0017 XC0126 0.0002 0.0000 0.0010 0.0007 0.0002 0.0009 0.0015 0.0026 0.0009 0.0009 0.0007 0.0005 0.0003 0.0001 0.0001 0.0001 0.0007 0.0005 0.0006 0.0003 0.0003 0.0010 0.0008 0.0013 XC0132 0.0002 0.0006 0.0008 0.0002 0.0005 0.0004 0.0007 0.0008 0.0009 0.0007 0.0008 0.0006 0.0009 0.0017 0.0003 0.0010 0.0017 0.0010 0.0006 0.0003 0.0009 0.0005 0.0010 0.0006 XC0136 0.0000 0.0000 0.0000 0.0001 0.0005 0.0004 0.0014 0.0012 0.0007 0.0008 0.0004 0.0000 0.0004 0.0002 0.0029 0.0001 0.0003 0.2516 0.2306 0.0012 0.0001 0.0003 0.0033 0.0006 XC0138 0.0002 0.0005 0.0009 0.0001 0.0003 0.0002 0.0005 0.0006 0.0008 0.0004 0.0005 0.0004 0.0006 0.0012 0.0003 0.0016 0.0008 0.0004 0.0001 0.0003 0.0005 0.0005 0.0006 0.0005 XC0139 0.0002 0.0001 0.0008 0.0002 0.0017 0.0003 0.0028 0.0027 0.0014 0.0020 0.0018 0.0003 0.0010 0.0004 0.0006 0.0001 0.0015 0.0004 0.0009 0.0009 0.0014 0.0033 0.0026 0.0024 XC0140 0.0001 0.0000 0.0005 0.0008 0.0002 0.0005 0.0011 0.0029 0.0006 0.0014 0.0007 0.0002 0.0003 0.0001 0.0001 0.0000 0.0003 0.0000 0.0002 0.0002 0.0004 0.0007 0.0002 0.0010 XC0141 0.0002 0.0001 0.0009 0.0008 0.0007 0.0003 0.0005 0.0006 0.0009 0.0007 0.0006 0.0001 0.0002 0.0002 0.0002 0.0001 0.0003 0.0003 0.0004 0.0002 0.0003 0.0004 0.0006 0.0005 XC0143 0.0000 0.0001 0.0002 0.0003 0.0009 0.0001 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 0.0001 0.0002 0.0005 0.0008 0.0007 90.037m/z N.D. N.D. 2.40E-04 N.D. 5.80E-05 1.50E-04 4.40E-04 9.80E-05 1.90E-04 1.00E-04 N.D. N.D. N.D. N.D. N.D. N.D. 2.00E-04 1.90E-04 4.00E-04 2.60E-04 N.D. 1.80E-04 1.20E-03 3.10E-04 107.107m/z N.D. N.D. N.D. N.D. N.D. 6.60E-05 1.50E-04 4.60E-05 2.00E-04 1.30E-04 N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 1.80E-04 N.D. N.D. N.D. 2.20E-04 122.587m/z 5.90E-05 8.20E-05 3.40E-04 5.80E-05 2.60E-04 2.70E-04 7.00E-04 1.40E-04 4.80E-04 1.20E-04 1.70E-04 1.70E-04 2.60E-04 8.50E-04 1.40E-04 2.80E-04 4.30E-04 8.90E-05 5.60E-05 4.20E-04 3.80E-04 4.00E-04 8.40E-04 3.20E-04 129.065m/z 1.20E-04 N.D. N.D. 1.90E-04 1.10E-04 3.30E-04 7.00E-04 3.30E-04 2.00E-04 2.20E-04 1.10E-04 N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 2.40E-04 3.30E-04 N.D. 2.80E-04 130.086m/z 1.10E-03 1.20E-03 N.D. 4.00E-04 8.30E-04 5.50E-04 1.80E-03 1.40E-03 N.D. 4.00E-04 9.00E-04 5.20E-04 7.60E-04 N.D. 7.10E-04 8.10E-04 1.10E-03 N.D. 5.50E-04 N.D. 9.40E-04 7.20E-04 N.D. 6.60E-04 136.532m/z 4.20E-04 N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 1.80E-04 N.D. N.D. N.D. N.D. N.D. N.D. 3.10E-04 N.D. 4.70E-04 2.60E-04 N.D. N.D. N.D. N.D. 142.589m/z 1.30E-04 N.D. 2.90E-04 1.90E-04 2.40E-04 6.70E-04 1.80E-03 3.10E-04 2.50E-03 4.30E-04 3.80E-04 1.20E-04 2.80E-04 4.80E-04 2.10E-04 2.50E-04 1.10E-03 N.D. 3.40E-04 7.10E-04 7.50E-04 4.70E-04 1.80E-03 1.10E-03 152.11m/z 7.40E-05 1.60E-04 2.90E-04 1.10E-04 3.30E-04 4.50E-04 9.60E-04 2.70E-04 1.20E-03 2.70E-04 2.20E-04 N.D. 3.80E-04 7.90E-04 1.50E-04 3.60E-04 1.30E-03 1.40E-04 1.40E-04 6.30E-04 6.30E-04 3.70E-04 2.00E-03 7.50E-04 160.133m/z 1.80E-03 1.20E-03 2.40E-03 1.70E-03 1.80E-03 2.30E-03 2.50E-03 1.60E-03 8.70E-04 1.50E-03 6.10E-04 1.10E-03 1.50E-03 3.60E-03 1.20E-03 7.10E-04 4.40E-03 4.10E-03 1.90E-03 7.90E-04 1.30E-03 1.30E-03 6.50E-04 1.60E-03 160.133m/z_2 N.D. N.D. N.D. 9.10E-04 N.D. N.D. N.D. 2.80E-05 5.10E-03 1.60E-04 N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 161.128m/z N.D. 3.50E-05 2.30E-04 1.30E-04 4.90E-04 1.70E-04 3.40E-04 2.70E-04 8.00E-04 1.90E-04 3.10E-04 1.50E-04 2.40E-04 N.D. 1.30E-04 6.80E-04 2.10E-04 2.50E-04 3.20E-04 3.10E-04 1.80E-04 2.10E-04 8.20E-04 2.40E-04 162.112m/z 1.90E-03 8.00E-04 3.10E-04 2.20E-03 2.90E-03 2.50E-03 1.70E-03 1.70E-03 3.60E-04 8.60E-04 9.70E-04 7.50E-04 1.90E-03 2.20E-03 1.30E-03 1.10E-03 2.20E-03 3.30E-03 2.90E-03 1.30E-03 1.40E-03 1.10E-03 1.80E-03 1.90E-03 162.123m/z N.D. 7.80E-05 N.D. 2.50E-04 N.D. N.D. N.D. N.D. N.D. 7.10E-05 N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 165.032m/z N.D. N.D. 1.40E-04 N.D. 1.50E-04 1.10E-04 2.60E-04 1.10E-04 1.70E-04 5.90E-05 1.00E-04 N.D. N.D. 8.50E-04 7.50E-05 2.30E-04 1.10E-03 N.D. N.D. 1.10E-03 N.D. 2.20E-04 1.60E-03 5.40E-04 166.085m/z N.D. 3.20E-05 N.D. 2.30E-04 1.10E-04 N.D. N.D. N.D. N.D. 2.60E-04 N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 1.50E-04 N.D. N.D. N.D. N.D. N.D. 166.121m/z 5.30E-05 N.D. 2.00E-04 1.30E-04 1.50E-04 1.90E-04 3.70E-04 1.60E-04 3.60E-04 2.00E-04 1.60E-04 N.D. 1.90E-04 7.10E-04 8.40E-05 N.D. 3.50E-04 N.D. 2.00E-04 2.40E-04 2.40E-04 N.D. 5.70E-04 3.40E-04 167.109m/z N.D. N.D. N.D. 1.30E-04 7.40E-04 2.30E-04 1.00E-03 4.40E-04 1.80E-03 5.30E-04 4.70E-04 N.D. 2.70E-04 N.D. N.D. N.D. 7.20E-04 N.D. 2.90E-04 4.20E-04 7.30E-04 4.90E-04 1.70E-03 8.80E-04 174.115m/z N.D. 1.50E-04 3.30E-04 2.10E-04 3.00E-04 3.00E-04 5.90E-04 3.10E-04 7.90E-04 3.20E-04 3.40E-04 N.D. 3.20E-04 2.30E-03 2.20E-04 4.00E-04 7.40E-04 N.D. 2.20E-04 4.00E-04 5.30E-04 3.00E-04 9.10E-04 4.50E-04 176.102m/z N.D. N.D. 1.30E-04 9.90E-04 6.00E-04 1.00E-03 7.40E-04 4.10E-04 1.90E-04 3.60E-04 3.80E-04 1.70E-04 1.50E-04 N.D. N.D. N.D. 2.50E-04 N.D. N.D. 1.90E-04 N.D. 1.90E-04 N.D. 6.10E-04 176.127m/z 3.10E-04 1.60E-04 1.70E-04 5.50E-04 6.50E-04 5.70E-04 1.00E-03 8.00E-04 2.40E-04 3.60E-04 4.60E-04 2.40E-04 5.40E-04 5.40E-04 2.20E-04 3.20E-04 4.80E-04 6.40E-04 9.60E-04 4.60E-04 3.30E-04 3.60E-04 6.30E-04 4.60E-04 176.128m/z 1.40E-04 7.40E-05 4.60E-05 3.80E-04 3.60E-04 2.40E-04 2.80E-04 2.70E-04 N.D. 1.80E-04 2.60E-04 N.D. 2.70E-04 N.D. 9.70E-05 N.D. 2.60E-04 2.40E-04 2.40E-04 2.10E-04 1.70E-04 1.80E-04 1.70E-04 2.70E-04 180.136m/z 2.70E-04 1.70E-04 1.00E-03 2.90E-04 3.20E-04 3.90E-04 4.00E-04 2.40E-04 3.90E-04 2.30E-04 2.40E-04 8.20E-05 4.10E-04 7.50E-04 6.60E-04 2.30E-04 6.30E-04 1.30E-04 1.10E-04 2.10E-04 3.20E-04 2.20E-04 5.70E-04 2.90E-04 184.618m/z 2.60E-03 3.20E-04 4.80E-03 1.60E-03 1.50E-03 3.10E-03 1.00E-02 8.60E-04 2.60E-03 2.50E-03 7.40E-04 6.30E-04 1.60E-03 1.90E-03 6.60E-03 1.40E-03 7.50E-03 2.20E-03 1.60E-03 3.30E-03 4.30E-03 2.20E-03 5.20E-03 6.00E-03 186.059m/z 8.10E-05 1.20E-05 5.60E-04 5.90E-04 4.70E-05 7.00E-05 9.20E-04 5.30E-05 1.40E-04 1.90E-04 3.40E-04 2.90E-04 1.60E-04 2.60E-04 7.70E-04 N.D. 3.50E-04 1.20E-04 7.50E-05 5.60E-04 4.20E-04 5.10E-04 2.20E-04 3.90E-04 191.048m/z 2.60E-02 2.10E-02 3.40E-02 1.40E-03 3.80E-03 1.60E-03 3.80E-02 1.20E-03 7.20E-03 2.00E-03 1.10E-03 1.60E-03 1.50E-02 3.60E-03 4.70E-04 7.30E-03 1.20E-02 8.60E-02 3.30E-02 1.10E-02 2.40E-03 2.10E-03 1.50E-02 4.10E-03 192.053m/z 1.90E-03 1.30E-03 3.40E-03 1.10E-04 5.20E-04 9.10E-04 2.80E-03 4.00E-04 7.50E-04 5.00E-04 3.80E-04 2.20E-04 1.10E-03 3.90E-04 1.10E-04 6.50E-04 1.40E-03 5.10E-03 2.30E-03 1.10E-03 3.90E-04 1.10E-03 2.00E-03 2.00E-03 196.116m/z N.D. N.D. N.D. N.D. 7.30E-04 N.D. N.D. N.D. N.D. 2.60E-03 1.30E-03 N.D. 1.70E-04 3.90E-04 N.D. N.D. N.D. N.D. N.D. 2.10E-04 5.50E-04 N.D. N.D. N.D. AL(9.99); 3.40E-04 7.20E-05 4.20E-04 N.D. 1.20E-04 8.60E-05 1.80E-03 2.90E-04 1.00E-03 2.60E-04 3.90E-04 2.40E-04 3.70E-04 3.70E-04 9.10E-05 4.50E-03 3.00E-04 1.60E-04 9.80E-05 3.80E-04 2.70E-04 4.30E-04 1.90E-03 4.30E-04 204.096m/z 1.50E-04 3.20E-04 8.70E-04 1.60E-04 4.50E-04 4.80E-04 9.70E-04 1.60E-04 1.30E-03 2.10E-04 2.10E-04 N.D. 7.00E-04 7.50E-04 6.50E-04 6.60E-04 1.80E-03 N.D. N.D. 6.00E-04 7.40E-04 3.60E-04 1.50E-03 5.70E-04 204.105m/z 1.50E-04 N.D. 6.10E-04 9.80E-05 N.D. 5.10E-05 6.10E-04 2.50E-04 7.20E-04 4.50E-04 1.40E-04 4.20E-04 3.90E-04 N.D. 2.00E-04 1.50E-04 6.20E-04 N.D. N.D. 3.50E-04 2.30E-04 1.60E-04 N.D. 2.70E-04 205.1m/z 2.30E-04 4.00E-05 1.10E-03 2.70E-03 N.D. 1.20E-04 2.00E-04 2.60E-04 3.20E-03 6.50E-04 6.50E-04 5.30E-05 N.D. N.D. N.D. N.D. 1.10E-04 N.D. 1.00E-04 N.D. 3.40E-04 1.70E-04 8.90E-05 1.20E-04 205.115m/z 4.20E-04 3.90E-04 1.30E-03 4.00E-04 7.30E-04 8.80E-04 1.20E-03 6.50E-04 1.10E-03 8.10E-04 7.40E-04 4.10E-04 8.30E-04 3.00E-03 1.10E-03 1.00E-03 2.50E-03 6.90E-04 8.40E-04 9.20E-04 1.40E-03 7.50E-04 1.80E-03 1.30E-03 206.047m/z 7.90E-04 1.50E-04 4.20E-04 3.80E-04 2.90E-05 5.00E-05 6.00E-04 5.40E-04 7.80E-04 4.30E-04 6.60E-05 1.40E-04 2.80E-04 5.60E-04 8.30E-05 2.40E-04 4.10E-04 N.D. N.D. 1.80E-04 8.80E-05 6.60E-05 2.00E-04 1.40E-04 212.117m/z N.D. N.D. N.D. N.D. 2.80E-04 N.D. N.D. N.D. N.D. 4.90E-03 5.00E-04 N.D. 1.80E-03 N.D. 7.70E-05 N.D. N.D. N.D. N.D. 9.30E-03 N.D. 1.90E-04 N.D. 1.10E-04 223.634m/z 1.40E-04 N.D. 1.20E-04 1.20E-04 6.20E-05 8.20E-05 3.20E-04 9.10E-05 7.40E-05 2.10E-04 2.60E-04 N.D. 5.80E-05 N.D. N.D. N.D. 1.20E-04 N.D. N.D. N.D. 1.50E-04 2.20E-04 N.D. 2.30E-04 LT(5.36); 4.00E-05 N.D. N.D. 4.30E-04 4.70E-04 8.00E-04 1.10E-03 7.70E-04 1.40E-03 6.20E-04 8.70E-04 5.60E-04 4.90E-04 N.D. N.D. N.D. 4.00E-04 2.10E-04 8.30E-04 6.90E-04 6.20E-04 2.60E-04 1.60E-03 1.00E-03 238.037m/z 1.70E-04 5.80E-05 2.80E-03 8.10E-05 9.80E-04 4.40E-04 6.90E-04 7.20E-04 7.00E-04 5.00E-04 8.90E-04 5.30E-04 2.80E-04 3.90E-04 2.20E-04 1.30E-04 1.20E-03 2.60E-04 2.20E-04 3.10E-04 1.00E-03 9.30E-04 4.00E-04 1.00E-03 246.151m/z 4.30E-04 N.D. 2.60E-03 1.70E-04 N.D. 1.10E-04 1.00E-03 3.00E-04 8.20E-04 1.80E-04 3.00E-04 1.70E-03 2.10E-03 N.D. 1.20E-03 N.D. 2.80E-03 N.D. N.D. 6.70E-04 5.40E-04 3.30E-04 N.D. 4.20E-04 246.168m/z 5.40E-04 2.60E-04 1.30E-04 9.20E-03 8.60E-03 5.00E-03 3.50E-03 6.70E-03 8.30E-04 2.00E-03 1.20E-03 2.60E-04 8.90E-04 7.90E-04 1.20E-03 N.D. 8.00E-04 1.50E-03 7.80E-03 2.20E-03 1.60E-03 2.40E-04 1.10E-03 8.60E-04 AAS(6.87); AGT(6.87); TQ(6.87); 1.30E-04 1.60E-04 5.70E-04 9.40E-05 3.00E-04 4.80E-04 4.70E-04 1.40E-04 5.20E-04 1.20E-04 1.90E-04 N.D. 3.40E-04 9.20E-04 2.40E-04 2.90E-04 6.30E-04 N.D. 3.10E-04 2.30E-04 5.30E-04 1.70E-04 7.50E-04 2.60E-04 261.154m/z 6.90E-05 6.60E-05 6.20E-04 1.00E-04 1.50E-04 2.10E-04 3.30E-04 1.80E-04 8.60E-04 1.60E-04 2.30E-04 4.10E-05 2.40E-04 1.90E-04 1.10E-04 1.30E-04 4.50E-04 6.10E-05 4.70E-05 2.50E-04 3.60E-04 1.80E-04 6.60E-04 3.70E-04 262.101m/z 7.90E-05 1.20E-04 5.60E-04 1.00E-04 3.00E-04 3.70E-04 3.00E-04 1.80E-04 6.20E-04 1.60E-04 2.10E-04 7.70E-05 2.30E-04 5.50E-04 2.50E-04 2.30E-04 6.60E-04 9.00E-05 6.30E-05 2.20E-04 3.00E-04 1.90E-04 6.50E-04 3.20E-04 ASS(1.64); GST(1.64); 1.30E-04 2.50E-04 4.90E-04 3.50E-05 4.10E-05 5.00E-04 1.80E-04 1.20E-04 2.10E-03 1.20E-04 1.50E-04 1.80E-04 1.90E-04 1.40E-04 7.20E-04 9.20E-04 3.90E-04 9.30E-04 1.20E-04 1.20E-04 1.80E-04 4.00E-04 1.60E-03 1.60E-04 266.647m/z 1.20E-04 6.90E-05 1.50E-04 3.50E-04 8.90E-05 1.30E-04 1.70E-03 6.80E-04 3.20E-04 5.90E-04 7.80E-04 2.00E-04 7.70E-04 4.30E-04 4.30E-05 7.30E-05 3.20E-04 N.D. 3.60E-05 2.80E-04 1.70E-03 1.70E-04 3.40E-04 4.00E-04 270.668m/z 9.80E-06 1.70E-06 1.70E-05 1.60E-05 4.00E-05 2.40E-05 6.60E-04 6.40E-05 2.50E-04 1.30E-04 1.00E-04 1.30E-05 5.50E-05 4.70E-06 N.D. N.D. 1.10E-04 1.40E-06 1.00E-05 1.20E-04 2.10E-04 7.80E-05 2.90E-04 3.80E-04 272.13m/z 1.70E-04 4.00E-05 4.30E-04 3.30E-04 1.50E-04 1.40E-04 8.80E-04 4.20E-04 1.10E-03 2.20E-04 3.10E-04 5.70E-04 9.50E-04 2.20E-03 5.80E-04 9.30E-04 7.00E-04 N.D. N.D. 1.00E-03 5.40E-04 2.80E-04 1.80E-03 4.70E-04 275.141m/z 4.20E-04 2.10E-04 2.10E-03 1.60E-04 5.80E-05 4.40E-05 5.60E-03 2.50E-04 4.30E-03 2.70E-04 7.60E-05 4.00E-03 6.70E-03 2.80E-03 3.80E-03 5.60E-03 6.90E-03 N.D. N.D. 7.40E-03 1.90E-04 1.20E-04 1.20E-02 3.80E-04 AW(2.5); 1.20E-04 5.70E-05 7.00E-04 2.50E-04 9.40E-05 1.00E-04 1.10E-03 3.10E-04 9.00E-04 1.50E-04 3.10E-04 8.60E-04 1.30E-03 1.40E-03 7.30E-04 1.60E-03 1.20E-03 N.D. N.D. 1.40E-03 3.50E-04 1.30E-04 2.20E-03 2.40E-04 279.064m/z 2.10E-04 N.D. 3.10E-04 8.00E-05 6.80E-05 1.00E-04 2.10E-04 4.10E-04 1.40E-04 2.60E-04 1.90E-04 6.70E-05 5.80E-05 8.60E-05 9.00E-05 N.D. 1.20E-04 N.D. N.D. 8.80E-06 1.10E-04 1.30E-04 N.D. 2.00E-04 286.127m/z N.D. N.D. 7.20E-05 N.D. N.D. N.D. 9.30E-05 6.60E-05 1.10E-04 2.60E-05 N.D. N.D. N.D. N.D. N.D. N.D. 2.10E-04 N.D. N.D. N.D. N.D. 1.30E-04 1.80E-04 7.50E-04 290.168m/z 2.30E-04 1.10E-04 3.70E-04 1.10E-04 2.00E-04 2.60E-04 9.90E-04 1.40E-04 5.30E-04 2.00E-04 1.50E-04 6.60E-05 2.80E-04 1.80E-03 2.70E-04 4.40E-04 7.60E-04 4.00E-04 3.90E-04 5.30E-04 3.90E-04 1.80E-04 1.30E-03 4.40E-04 292.057m/z 5.30E-05 8.00E-05 9.70E-06 3.70E-04 1.10E-05 1.40E-05 5.00E-04 1.20E-03 2.00E-04 1.20E-03 4.20E-05 1.60E-05 1.20E-04 3.00E-05 2.50E-05 1.40E-04 6.50E-04 1.20E-03 2.50E-03 2.60E-04 9.80E-05 3.20E-04 3.00E-04 1.80E-03 307.798m/z 1.00E-04 5.50E-05 2.90E-04 4.20E-04 1.10E-04 1.40E-04 3.40E-04 5.00E-04 1.80E-04 5.00E-04 1.40E-04 2.20E-05 1.60E-04 1.00E-04 2.00E-04 6.90E-05 8.00E-05 1.50E-05 2.90E-05 8.20E-05 1.70E-04 1.20E-04 6.20E-05 1.80E-04 315.676m/z 7.40E-05 3.80E-05 8.60E-05 3.40E-04 8.10E-05 3.00E-04 1.80E-03 9.30E-04 1.70E-04 9.50E-04 1.40E-03 7.20E-05 1.80E-04 4.00E-04 1.90E-05 9.00E-05 2.20E-04 3.10E-05 3.80E-05 8.80E-05 9.70E-04 3.00E-04 2.00E-04 5.40E-04 326.056m/z 1.90E-04 1.00E-04 3.40E-05 3.00E-05 3.10E-05 1.40E-04 1.30E-04 2.80E-05 3.10E-05 2.00E-04 4.40E-05 1.10E-04 8.60E-05 4.50E-04 3.50E-05 2.00E-04 1.50E-04 1.30E-05 1.30E-04 2.80E-04 1.80E-04 5.00E-05 2.10E-04 3.30E-05 331.203m/z 6.50E-05 N.D. 2.10E-04 1.90E-04 6.80E-05 7.40E-05 4.80E-04 3.70E-04 2.40E-04 8.50E-05 1.70E-04 3.50E-04 4.80E-04 7.40E-04 3.20E-04 5.50E-04 2.40E-04 N.D. N.D. 6.70E-04 2.60E-04 1.20E-04 5.90E-04 1.60E-04 332.204m/z N.D. 1.70E-05 1.30E-05 8.60E-05 4.90E-05 3.30E-05 5.80E-04 5.00E-04 3.60E-04 4.20E-04 2.80E-04 8.10E-05 1.50E-04 N.D. 1.70E-05 N.D. 1.10E-04 9.00E-05 5.10E-04 4.70E-04 2.20E-04 1.20E-04 4.90E-04 3.50E-04 334.088m/z 7.90E-06 2.00E-06 1.40E-05 1.70E-04 2.70E-05 2.50E-05 1.50E-04 3.60E-04 2.70E-04 7.40E-04 2.20E-05 9.70E-06 4.20E-05 6.50E-06 6.10E-05 N.D. 1.40E-05 N.D. N.D. 1.30E-04 2.30E-05 1.60E-05 2.50E-05 2.60E-05 SDD(4.23); 5.20E-05 3.10E-05 4.60E-05 9.70E-05 1.00E-05 2.70E-05 7.40E-04 8.20E-04 2.50E-04 9.90E-04 4.10E-04 2.30E-04 1.80E-04 8.50E-05 2.30E-05 4.60E-05 1.30E-04 3.10E-05 6.20E-05 1.40E-04 3.10E-04 2.70E-04 1.40E-04 3.00E-04 344.691m/z 1.30E-04 1.70E-05 3.10E-04 2.60E-04 5.90E-04 2.10E-04 1.70E-03 5.00E-04 1.50E-03 1.10E-03 8.00E-04 7.90E-05 3.00E-04 2.10E-04 2.10E-04 4.20E-05 6.90E-04 3.30E-05 7.30E-05 4.80E-04 1.10E-03 5.00E-04 7.10E-04 1.60E-03 AAAD(5.7); AAGE(5.7); AQE(5.71); PGSS(5.7); VGGD(5.71); VND(5.71); 1.70E-04 1.80E-04 7.70E-04 9.00E-05 2.50E-04 2.10E-04 3.30E-04 4.50E-04 3.80E-04 3.70E-04 3.30E-04 N.D. 2.10E-04 N.D. N.D. N.D. 6.30E-04 N.D. 2.40E-05 7.80E-05 3.10E-04 4.20E-04 2.10E-04 3.90E-04 LSE(2.64); LTD(2.64); VTE(2.64); 1.10E-04 5.60E-05 2.50E-04 8.70E-05 1.00E-04 1.10E-04 6.60E-04 1.40E-04 3.20E-04 2.30E-04 1.40E-04 3.50E-05 1.90E-04 1.10E-03 1.10E-04 2.00E-04 7.50E-04 1.70E-04 1.70E-04 1.50E-04 3.80E-04 2.00E-04 5.70E-04 4.30E-04 MSE(0.93); MTD(0.93); 7.80E-06 8.80E-06 4.90E-05 9.20E-05 2.50E-05 4.20E-05 1.10E-04 2.00E-04 5.20E-04 2.00E-04 3.70E-05 5.00E-06 3.00E-05 N.D. 4.60E-05 N.D. 7.70E-05 1.70E-05 9.50E-06 1.40E-04 2.70E-05 3.30E-05 4.00E-05 6.30E-05 371.604m/z 3.30E-04 1.50E-04 7.80E-04 5.10E-04 7.80E-05 4.90E-05 1.20E-03 1.50E-03 1.00E-03 1.30E-03 6.40E-04 4.10E-04 1.30E-03 3.50E-04 3.60E-05 3.00E-04 1.90E-04 2.80E-05 4.70E-05 2.40E-04 9.00E-04 3.70E-04 7.80E-05 5.30E-04 394.212m/z 6.40E-05 8.00E-06 4.40E-05 5.50E-05 7.20E-05 6.00E-05 5.90E-04 4.60E-05 3.20E-04 1.80E-04 5.60E-05 4.90E-05 6.60E-05 1.00E-04 9.30E-05 2.10E-05 2.40E-04 1.10E-05 2.10E-05 3.00E-04 1.70E-04 1.00E-04 4.30E-04 4.00E-04 414.906m/z 3.50E-04 4.40E-05 3.50E-04 2.80E-04 5.30E-04 4.30E-04 3.40E-03 2.80E-04 2.50E-03 9.60E-04 5.20E-04 1.20E-04 2.10E-04 8.80E-05 6.80E-04 7.70E-05 1.30E-03 4.00E-05 9.00E-05 1.10E-03 1.00E-03 9.80E-04 2.10E-03 1.90E-03 415.24m/z 2.30E-04 2.80E-05 2.10E-04 1.90E-04 3.70E-04 3.00E-04 2.20E-03 1.90E-04 1.70E-03 6.70E-04 3.00E-04 7.40E-05 1.80E-04 5.90E-05 4.60E-04 N.D. 8.10E-04 N.D. 5.30E-05 7.50E-04 7.30E-04 7.50E-04 1.30E-03 1.30E-03 415.574m/z 7.00E-05 1.20E-05 1.00E-04 7.40E-05 1.30E-04 1.10E-04 7.20E-04 6.50E-05 5.70E-04 2.40E-04 1.10E-04 3.30E-05 5.90E-05 9.20E-05 1.60E-04 1.80E-05 3.10E-04 8.40E-06 1.80E-05 2.70E-04 2.30E-04 3.10E-04 5.50E-04 4.20E-04 424.101m/z 9.30E-05 4.20E-05 7.60E-04 6.40E-05 8.10E-04 1.90E-04 5.30E-04 8.80E-04 3.10E-04 5.20E-04 4.60E-04 1.10E-04 2.00E-04 1.80E-04 3.50E-04 7.30E-05 3.40E-04 1.00E-04 1.30E-04 1.60E-04 4.50E-04 5.60E-04 3.20E-04 5.30E-04 428.078m/z 7.00E-05 3.30E-05 6.90E-05 1.40E-04 6.70E-05 6.40E-05 3.10E-03 2.00E-04 4.90E-04 9.20E-04 1.30E-04 8.70E-04 3.70E-04 1.30E-04 2.20E-05 2.70E-05 2.50E-04 N.D. 2.30E-05 3.50E-04 5.30E-04 3.70E-04 4.80E-05 3.90E-04 428.176m/z 1.50E-04 2.80E-04 6.40E-04 6.60E-05 1.70E-04 1.60E-04 3.80E-04 3.40E-04 5.90E-04 2.70E-04 2.60E-04 1.50E-04 3.50E-04 1.10E-03 2.00E-04 6.40E-04 4.80E-04 4.50E-04 2.60E-04 2.30E-04 2.70E-04 3.00E-04 4.20E-04 3.20E-04 438.92m/z 1.20E-04 5.60E-06 5.40E-05 6.30E-05 4.10E-05 2.10E-05 2.10E-04 2.90E-05 1.10E-04 1.20E-04 5.00E-05 3.20E-05 2.30E-05 1.30E-04 1.40E-04 6.70E-06 6.10E-05 1.00E-05 8.60E-06 1.10E-04 5.00E-05 6.60E-05 1.40E-04 1.30E-04 445.138m/z 4.10E-05 1.10E-05 4.10E-05 1.80E-04 8.70E-05 9.70E-05 2.30E-04 5.70E-05 1.30E-04 1.30E-04 4.70E-05 6.20E-05 9.60E-05 N.D. 1.00E-04 6.90E-05 7.30E-05 N.D. N.D. 1.00E-04 4.00E-05 4.80E-05 3.40E-04 9.10E-05 CCDD(1.8); 1.10E-04 8.10E-05 9.10E-04 3.00E-04 7.90E-05 9.00E-05 4.60E-04 2.00E-04 3.20E-04 3.60E-04 3.10E-04 9.00E-05 1.70E-04 3.10E-05 6.70E-05 2.60E-05 8.10E-05 5.10E-06 3.10E-05 4.90E-05 8.50E-05 4.60E-05 N.D. 1.10E-04 456.633m/z 7.10E-05 1.20E-04 4.40E-04 2.60E-04 2.00E-04 3.70E-04 4.90E-04 4.40E-04 9.80E-04 4.10E-04 4.60E-04 2.60E-04 1.40E-04 2.30E-03 3.70E-05 3.30E-04 4.40E-04 1.90E-04 5.20E-04 3.50E-04 2.70E-04 3.00E-04 6.70E-04 3.70E-04 459.617m/z 5.60E-05 2.90E-05 6.60E-05 1.60E-04 1.40E-04 9.50E-05 1.70E-04 5.10E-04 5.90E-05 2.80E-04 7.30E-05 2.20E-06 5.40E-05 3.00E-05 2.00E-04 1.90E-05 3.00E-05 7.70E-06 N.D. 5.60E-05 3.20E-05 5.80E-05 1.70E-05 9.90E-05 472.755m/z 3.60E-04 2.60E-05 6.80E-04 2.30E-04 2.90E-04 2.30E-04 1.40E-03 2.50E-04 8.30E-04 5.90E-04 3.80E-04 2.20E-05 4.20E-04 1.60E-04 1.40E-04 7.50E-05 7.90E-04 2.30E-05 1.40E-05 3.10E-04 5.50E-04 5.00E-04 4.40E-04 8.90E-04 482.107m/z 6.20E-07 1.00E-06 4.90E-06 3.80E-07 5.10E-04 3.60E-04 1.40E-04 4.00E-04 1.00E-05 1.20E-04 8.60E-05 5.40E-07 1.50E-05 1.40E-05 3.50E-04 N.D. 2.70E-04 1.10E-05 8.60E-06 1.10E-04 1.30E-06 1.10E-04 7.70E-05 3.30E-04 484.269m/z 3.50E-05 1.30E-05 1.90E-05 1.10E-04 1.70E-05 3.60E-05 4.70E-04 9.60E-05 7.50E-05 1.40E-04 9.30E-05 9.00E-05 1.90E-04 6.70E-05 2.80E-05 1.60E-05 1.20E-04 N.D. 1.20E-05 3.30E-04 2.80E-04 4.20E-05 2.70E-04 1.10E-04 KFNQ(6.06); RPTY(6.06); RVFD(6.06); 5.20E-05 3.50E-05 5.60E-05 2.50E-04 1.50E-05 8.80E-05 1.20E-03 3.20E-04 4.10E-05 3.20E-04 3.00E-04 1.10E-04 5.00E-04 3.30E-04 2.20E-05 5.50E-05 2.40E-04 8.70E-06 2.00E-05 3.00E-04 1.20E-03 6.90E-05 3.20E-04 2.60E-04 586.839m/z 7.50E-05 9.70E-06 1.40E-04 1.30E-04 1.60E-04 7.10E-05 7.80E-04 1.20E-04 4.80E-04 3.20E-04 1.80E-04 6.60E-05 1.20E-04 4.20E-05 6.30E-05 1.90E-05 2.50E-04 1.50E-05 1.80E-05 2.00E-04 2.80E-04 1.60E-04 2.50E-04 5.40E-04 614.683m/z 9.60E-05 1.00E-05 2.20E-04 1.40E-04 2.90E-04 1.30E-04 1.30E-03 5.80E-05 1.60E-03 4.70E-04 1.20E-04 8.00E-05 1.20E-04 1.30E-04 2.80E-04 4.10E-05 7.80E-04 3.40E-05 3.90E-05 9.40E-04 3.10E-04 2.80E-04 1.70E-03 8.80E-04 619.123m/z 2.70E-04 1.80E-06 1.80E-03 1.20E-04 1.20E-04 1.00E-04 4.80E-04 7.20E-04 5.80E-04 7.20E-04 1.20E-03 5.20E-05 8.60E-04 5.20E-05 1.70E-04 N.D. 2.30E-04 N.D. N.D. 2.80E-05 3.00E-04 3.60E-04 N.D. 3.10E-04 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type 1,2,3,4,6,7,8,9-Octachlorodibenzofuran/ 440.752 C18113; Osaka_City_University_ID 16alpha-Bromo-17beta-estradiol(0)/ 351.095 C14731; Osaka_City_University_ID 1-Methyl-2-pyrrolidone 100.076 C11118 Osaka_City_University_ID 1-Methyl-4-imidazoleacetic acid 141.065 C05828 Osaka_City_University_ID 1-Methyladenosine 282.118 C02494 Osaka_City_University_ID 1-Methylhistamine 126.102 C05127 Osaka_City_University_ID 1-Methylhistidine 170.092 Osaka_City_University_ID 1-Methylnicotinamide 137.070 C02918 Osaka_City_University_ID 1-Pyrroline 5-carboxylic acid 114.055 C03912 Osaka_City_University_ID 2-Aminoadipic acid 162.075 C00956 Osaka_City_University_ID 2-Aminobutyric acid 104.071 C02261;C02356 Osaka_City_University_ID 2-Methylserine 120.065 C02115 Osaka_City_University_ID 2-Phenylethylamine 122.096 C05332 Osaka_City_University_ID 3,4-Dehydrothiomorpholine-3-carboxylate/ 146.027 C04445; Osaka_City_University_ID 3-Aminoisobutyric acid 104.071 C03284;C05145 Osaka_City_University_ID 3-beta-D-Galactosyl-sn-glycerol/ Dyphylline/ 2-(beta-D-Glucosyl)-sn-glycerol/ 255.106 C05401; C07819; C11546; Osaka_City_University_ID 3-(Pyrazol-1-yl)-L-alanine/ 156.076 C01162; Osaka_City_University_ID 4-Aminobenzoate/ 4-Nitrotoluene/ 138.055 C00568; C14394; Osaka_City_University_ID 4-(Trimethylammonio)but-2-enoate/ 144.101 C04114; Osaka_City_University_ID 5,6-Dihydrothymine/ gamma-Amino-gamma-cyanobutanoate/ alpha-Amino-gamma-cyanobutanoate/ 129.065 C00906; C05715; C05717; Osaka_City_University_ID 5-Aminovaleric acid 118.086 C00431 Osaka_City_University_ID 5-Hydroxylysine 163.107 C16741 Osaka_City_University_ID 5-Phosphonooxy-L-lysine/ 2-Deoxystreptamine phospahte/ 2-Deoxystreptamine 4-phosphate/ Phosphoallohydroxy-L-lysine/ 243.073 C03366; C03828; C03980; C16743; Osaka_City_University_ID 6alpha-Fluoro-11beta,17-dihydroxypregn-4-ene-3,20-dione/ 9-Fluoro-11beta,16alpha-dihydroxypregn-4-ene-3,20-dione/ 365.210 C15172; C15380; Osaka_City_University_ID Acetylcysteine/ 164.037 C06809; Osaka_City_University_ID Adenine 136.061 C00147 Osaka_City_University_ID Adenosine 268.103 C00212 Osaka_City_University_ID ADMA 203.149 C03626 Osaka_City_University_ID Ala 91.058 C00041;C00133;C01401 Osaka_City_University_ID Ala-Ala 161.092 C00993 Osaka_City_University_ID Ala-Arg/Arg-Ala Osaka_City_University_ID Ala-Asn/Asn-Ala/Gly-Gln Osaka_City_University_ID Ala-Asp/Asp-Ala Osaka_City_University_ID Ala-Gly/Gly-Ala Osaka_City_University_ID Ala-His/His-Ala Osaka_City_University_ID Ala-Lys 218.149 Osaka_City_University_ID Ala-Met 221.095 Osaka_City_University_ID Ala-Ser/Thr-Gly Osaka_City_University_ID Ala-Thr/Thr-Ala Osaka_City_University_ID Ala-Tyr/Phe-Ser/Tyr-Ala Osaka_City_University_ID Ala-Val/Ile-Gly/Leu-Gly/Val-Ala Osaka_City_University_ID Anthranilic acid 138.054 C00108 Osaka_City_University_ID Arg 175.118 C00062;C00792 Osaka_City_University_ID Arg-Asn/Asn-Arg 289.160 Osaka_City_University_ID Arg-Gln 303.176 Osaka_City_University_ID Arg-Glu/Glu-Arg Osaka_City_University_ID Arg-Gly/Gly-Arg Osaka_City_University_ID Arg-Ile/Arg-Leu/Leu-Arg Osaka_City_University_ID Argininosuccinic acid 291.129 C03406 Osaka_City_University_ID Arg-Ser/Ser-Arg Osaka_City_University_ID Arg-Thr 276.166 Osaka_City_University_ID Arg-Tyr/Tyr-Arg Osaka_City_University_ID Arg-Val 274.186 Osaka_City_University_ID Asn 133.060 C00152;C01905;C16438 Osaka_City_University_ID Asn-Glu 262.101 Osaka_City_University_ID Asn-Ile/Asn-Leu/Ile-Asn/Leu-Asn/Val-Gln Osaka_City_University_ID Asn-Lys/Lys-Asn Osaka_City_University_ID Asn-Ser/Ser-Asn Osaka_City_University_ID Asn-Thr/Ser-Gln/Thr-Asn Osaka_City_University_ID Asn-Val/Val-Asn Osaka_City_University_ID Asp 134.045 C00049;C00402;C16433 Osaka_City_University_ID Asp-Lys 262.138 Osaka_City_University_ID Asp-Ser/Ser-Asp Osaka_City_University_ID Atherospermidine/ 306.075 C09347; Osaka_City_University_ID beta-Alanyl-L-lysine/ gamma-L-Glutamylputrescine/ 218.149 C05341; C15699; Osaka_City_University_ID Betaine 118.086 C00719 Osaka_City_University_ID Betaine aldehyde_+H2O 120.101 C00576 Osaka_City_University_ID Betonicine 160.096 C08269 Osaka_City_University_ID ?-Butyrobetaine 146.117 C01181 Osaka_City_University_ID Butyrylcarnitine/Isobutyrylcarnitine C02862 Osaka_City_University_ID Carnitine 162.112 C00318;C00487;C15025 Osaka_City_University_ID Carnosine 227.113 C00386 Osaka_City_University_ID Choline 104.107 C00114 Osaka_City_University_ID cis-4-Hydroxyproline 132.065 C03440 Osaka_City_University_ID Citrulline 176.102 C00327 Osaka_City_University_ID Creatine 133.079 C00300 Osaka_City_University_ID Creatinine 114.066 C00791 Osaka_City_University_ID Cryptolepine/ 233.109 C09142; Osaka_City_University_ID Cys 122.027 C00097;C00736;C00793 Osaka_City_University_ID Cystathionine 223.074 C00542;C02291 Osaka_City_University_ID Cysteine glutathione disulfide 427.094 C05526 Osaka_City_University_ID Cystine 241.030 C00491;C01420 Osaka_City_University_ID Cytidine 244.094 C00475 Osaka_City_University_ID Cytosine 112.050 C00380 Osaka_City_University_ID Dehydrocostus lactone/ Eremanthin/ Dehydromyodesmone/ 3-(1,2,3,4-Tetrahydro-6-hydroxy-2-naphthyl)cyclopentanone/ Curzerenone/ Furanodienone/ Linderenol/ Isodehydrocostus lactone/ 231.139 C09387; C09406; C09658; C15134; C16943; C16960; C16988; C17913; Osaka_City_University_ID DIBOA-glucoside/ 344.099 C15772; Osaka_City_University_ID Dicyclohexylamine/ 182.190 C14686; Osaka_City_University_ID Ergothioneine 230.095 C05570 Osaka_City_University_ID Ethanolamine 62.061 C00189 Osaka_City_University_ID Fagomine/ 148.096 C10144; Osaka_City_University_ID Fortimicin KL1/ 353.205 C17973; Osaka_City_University_ID Fructoselysine/ 309.166 C16488; Osaka_City_University_ID GABA 104.071 C00334 Osaka_City_University_ID Gln 147.076 C00064;C00303;C00819 Osaka_City_University_ID Gln-Thr/Thr-Gln Osaka_City_University_ID Glu 149.063 C00025;C00217;C00302 Osaka_City_University_ID Gluconolactone 179.054 C00198 Osaka_City_University_ID Glucosamine 180.086 C00329 Osaka_City_University_ID ?-Glu-Cys 251.068 C00669 Osaka_City_University_ID Glu-Glu 277.103 C01425 Osaka_City_University_ID Glu-Ile/Glu-Leu/Ile-Glu/Leu-Glu Osaka_City_University_ID Glu-Lys/Lys-Glu Osaka_City_University_ID Glu-Ser 235.091 Osaka_City_University_ID Glutathione (GSH) 308.091 C00051 Osaka_City_University_ID Glutathione (GSSG)_divalent 307.082 C00127 Osaka_City_University_ID Glu-Tyr/Tyr-Glu Osaka_City_University_ID Gly 77.042 C00037 Osaka_City_University_ID Gly-Asn 190.081 Osaka_City_University_ID Glycerophosphocholine 258.109 C00670 Osaka_City_University_ID Gly-Gly 133.061 C02037 Osaka_City_University_ID Gly-His/His-Gly Osaka_City_University_ID Gly-Ile/Gly-Leu Osaka_City_University_ID Gly-Lys/Lys-Gly Osaka_City_University_ID Gly-Met/Met-Gly Osaka_City_University_ID Gly-Thr/Ser-Ala Osaka_City_University_ID Gly-Val 175.108 Osaka_City_University_ID Guanidinosuccinic acid 176.066 C03139 Osaka_City_University_ID Guanidoacetic acid 118.061 C00581 Osaka_City_University_ID Guanine 152.060 C00242 Osaka_City_University_ID Guanosine 284.098 C00387 Osaka_City_University_ID His 156.076 C00135;C00768;C06419 Osaka_City_University_ID Histamine 112.087 C00388 Osaka_City_University_ID His-Thr/Thr-His Osaka_City_University_ID Homoserine 120.066 C00263 Osaka_City_University_ID Homoserinelactone 102.055 Osaka_City_University_ID Homospermidine/ Aminopropylcadaverine/ 160.180 C06366; C16565; Osaka_City_University_ID Hordenine 166.122 C06199 Osaka_City_University_ID Hydroxyproline 132.065 C01157 Osaka_City_University_ID Hypotaurine 110.027 C00519 Osaka_City_University_ID Hypoxanthine 137.045 C00262 Osaka_City_University_ID Ile 132.101 C00407;C06418;C16434 Osaka_City_University_ID Ile-Ala/Leu-Ala Osaka_City_University_ID Ile-Arg_divalent 144.605 Osaka_City_University_ID Ile-Asp/Leu-Asp Osaka_City_University_ID Ile-Gln/Leu-Gln Osaka_City_University_ID Ile-Lys/Lys-Ile/Lys-Leu/Leu-Lys Osaka_City_University_ID Ile-Ser/Ser-Ile/Ser-Leu/Thr-Val/Val-Thr Osaka_City_University_ID Ile-Thr/Thr-Ile/Thr-Leu Osaka_City_University_ID Ile-Val 231.169 Osaka_City_University_ID Imidazolelactic acid 157.060 C05568 Osaka_City_University_ID Inosine 269.087 C00294 Osaka_City_University_ID Isopropylamine/ 60.081 C06748; Osaka_City_University_ID Isovalerylcarnitine 246.169 Osaka_City_University_ID Kynurenine 209.091 C00328;C01718 Osaka_City_University_ID Leu 132.102 C00123;C01570;C16439 Osaka_City_University_ID Leu-His 269.159 Osaka_City_University_ID Leu-Ile/Leu-Leu Osaka_City_University_ID Leu-Phe 279.169 Osaka_City_University_ID Lidocaine 235.179 C07073 Osaka_City_University_ID L-Norleucine/ 6-Aminohexanoate/ -beta-Leucine/ beta-Alaninebetaine/ N,N-Diethylglycine/ 132.101 C01933; C02378; C02486; C08263; C16647; Osaka_City_University_ID Lys 147.112 C00047;C00739;C16440 Osaka_City_University_ID Lys-Ala 218.149 Osaka_City_University_ID Lys-Gln 275.171 Osaka_City_University_ID Lys-Phe/Phe-Lys Osaka_City_University_ID Lys-Ser/Ser-Lys Osaka_City_University_ID Lys-Tyr/Tyr-Lys Osaka_City_University_ID Lys-Val 246.180 Osaka_City_University_ID Maculosin/ 261.126 C10605; Osaka_City_University_ID Malonylcarnitine 248.112 Osaka_City_University_ID Melicopine/ 314.103 C10724; Osaka_City_University_ID Met 150.058 C00073;C00855;C01733 Osaka_City_University_ID Met-Gln 278.115 Osaka_City_University_ID Methaphenilene/ 261.144 C11113; Osaka_City_University_ID Methionine sulfoxide 166.053 C02989 Osaka_City_University_ID Methyldopa anhydrous/ Enicoflavine/ 212.091 C07194; C09946; Osaka_City_University_ID Metronidazole 172.071 C07203 Osaka_City_University_ID Met-Thr 251.106 Osaka_City_University_ID N1-Methyl-4-pyridone-5-carboxamide 153.065 C05843 Osaka_City_University_ID N5-Ethylglutamine 175.107 C01047 Osaka_City_University_ID N6-Acetyllysine 189.122 C02727 Osaka_City_University_ID N6-Methyllysine 161.128 C02728 Osaka_City_University_ID N8-Acetylspermidine 188.175 C01029 Osaka_City_University_ID N-Acetyl-D-fucosamine/ N-Acetyl-D-quinovosamine/ 261.138 C14501; Osaka_City_University_ID N-Acetylgalactosamine 222.096 C01132 Osaka_City_University_ID N-Acetylhistidine 198.087 C02997 Osaka_City_University_ID N-Acetyl-L-citrulline/ 206.102 C15480; C15481; Osaka_City_University_ID Nagilactone C/ Vernolide/ Gibberellin A8-catabolite/ 218.113 C15532; Osaka_City_University_ID N-Ethylglycine 104.071 C11735 Osaka_City_University_ID Neuraminic acid/ Miserotoxin/ 363.150 C09138; C09583; C11870; Osaka_City_University_ID Nicotinamide 123.055 C00153 Osaka_City_University_ID N-Methylethanolamine phosphate/ D-1-Aminopropan-2-ol O-phosphate/ L-1-Aminopropan-2-ol O-phosphate/ 268.102 C06469; C08507; Osaka_City_University_ID NMN 335.063 C00455 Osaka_City_University_ID N,N-Dimethylglycine 104.071 C01026 Osaka_City_University_ID Noradrenaline 170.081 C00547 Osaka_City_University_ID Norfloxacin/ 156.041 C01210; C04122; C04126; Osaka_City_University_ID O-Acetylcarnitine 204.122 C02571 Osaka_City_University_ID Octanoylcarnitine 288.215 C02838 Osaka_City_University_ID Ophthalmic acid 290.133 Osaka_City_University_ID Ornithine 133.097 C00077;C00515;C01602 Osaka_City_University_ID Oxotremorine/ Isoproturon/ Monoethylglycinexylidide/ 320.145 C06687; Osaka_City_University_ID Pantetheine 4'-phosphate/ 207.148 C07485; C11005; C16561; Osaka_City_University_ID Phe 166.086 C00079;C02057;C02265 Osaka_City_University_ID Phe-Arg_divalent 161.597 Osaka_City_University_ID Phe-Asn 280.127 Osaka_City_University_ID Phe-Gln 294.146 Osaka_City_University_ID Phe-Thr 267.133 Osaka_City_University_ID Phe-Val 265.154 Osaka_City_University_ID Phosphorylcholine 184.073 C00588 Osaka_City_University_ID Pipecolic acid 130.086 C00408 Osaka_City_University_ID Prenyl-L-cysteine/ 359.102 C01134; Osaka_City_University_ID Pro 116.071 C00148;C00763;C16435 Osaka_City_University_ID Pro-Ala 187.107 Osaka_City_University_ID Pro-Arg_divalent 136.590 Osaka_City_University_ID Pro-Ser 203.101 Osaka_City_University_ID Pro-Val 215.138 Osaka_City_University_ID Putrescine 89.107 C00134 Osaka_City_University_ID Pyridoxamine 5'-phosphate 249.063 C00647 Osaka_City_University_ID (R)-1-Aminopropan-2-ol/ 1-Aminopropan-2-ol/ 76.076 C03194; C05771; Osaka_City_University_ID Ranitidine 315.148 C07233 Osaka_City_University_ID RU-0211/ 6alpha-Fluoro-17-hydroxypregn-4-ene-3,20-dione acetate/ 190.088 C06751; Osaka_City_University_ID Saccharopine 277.138 C00449 Osaka_City_University_ID S-Adenosylhomocysteine 385.128 C00021 Osaka_City_University_ID S-Adenosylmethionine 399.144 C00019 Osaka_City_University_ID S-Allyl-L-cysteine/ 391.227 C13707; C15310; Osaka_City_University_ID Sarcosine 90.055 C00213 Osaka_City_University_ID SDMA 203.149 Osaka_City_University_ID Ser 106.050 C00065;C00716;C00740 Osaka_City_University_ID Ser-Gly/Gly-Ser Osaka_City_University_ID Ser-His 243.108 Osaka_City_University_ID Ser-Ser 193.081 Osaka_City_University_ID Ser-Thr 207.097 Osaka_City_University_ID S-Methylglutathione 322.106 C11347 Osaka_City_University_ID Spermidine 146.165 C00315 Osaka_City_University_ID Spermine 203.222 C00750 Osaka_City_University_ID ß-Ala 90.055 C00099 Osaka_City_University_ID Stachydrine 144.101 C10172 Osaka_City_University_ID Taurine 126.022 C00245 Osaka_City_University_ID Thiamine 265.111 C00378 Osaka_City_University_ID Thiaproline 134.027 Osaka_City_University_ID Thiomorpholine 3-carboxylate/ 162.058 C16759; Osaka_City_University_ID Thr 120.065 C00188;C00820 Osaka_City_University_ID Thr-Asp/Asp-Thr/Ser-Glu Osaka_City_University_ID Thr-Glu 249.106 Osaka_City_University_ID Thr-Lys 248.160 Osaka_City_University_ID Thr-Thr 221.114 Osaka_City_University_ID Thr-Tyr/Tyr-Thr Osaka_City_University_ID Thymine 127.050 C00178 Osaka_City_University_ID trans-Glutaconic acid 131.034 C02214 Osaka_City_University_ID Trigonelline 138.055 C01004 Osaka_City_University_ID Trimethylamine 60.081 C00565 Osaka_City_University_ID Trimethylamine N-oxide 76.076 C01104 Osaka_City_University_ID Trp 205.096 C00078;C00525;C00806 Osaka_City_University_ID Tyr 182.081 C00082;C01536;C06420 Osaka_City_University_ID Tyramine 138.090 C00483 Osaka_City_University_ID Tyr-Arg_divalent 169.594 Osaka_City_University_ID Tyr-Gln 310.138 Osaka_City_University_ID Tyr-Gly 239.102 Osaka_City_University_ID Tyr-His 319.139 Osaka_City_University_ID Uracil 113.035 C00106 Osaka_City_University_ID Urea 61.040 C00086 Osaka_City_University_ID Urethane/ 2-Nitropropane/ HMMF/ 148.042 C03901; Osaka_City_University_ID Uridine 245.076 C00299 Osaka_City_University_ID Urocanic acid 139.049 C00785 Osaka_City_University_ID Val 118.086 C00183;C06417;C16436 Osaka_City_University_ID Val-Arg_divalent 137.597 Osaka_City_University_ID Val-Asp 233.112 Osaka_City_University_ID Val-Glu 247.128 Osaka_City_University_ID Val-Gly/N-Acetylornithine Osaka_City_University_ID Val-His 255.144 Osaka_City_University_ID Val-Lys 246.180 Osaka_City_University_ID Vulgaxanthin-II/ Psorospermin/ S-[2-(N7-Guanyl)ethyl]-N-acetyl-L-cysteine/ Methylophiopogonone A/ 90.055 C01537; C02116; C11488; Osaka_City_University_ID XC0003 90.091 Osaka_City_University_ID XC0007 109.579 Osaka_City_University_ID XC0014 123.594 Osaka_City_University_ID XC0016 129.065 Osaka_City_University_ID XC0018 130.602 Osaka_City_University_ID XC0019 131.573 Osaka_City_University_ID XC0023 134.081 Osaka_City_University_ID XC0025 138.581 Osaka_City_University_ID XC0026 138.581 Osaka_City_University_ID XC0029 144.101 Osaka_City_University_ID XC0030 145.576 Osaka_City_University_ID XC0032 148.042 Osaka_City_University_ID XC0033 152.037 Osaka_City_University_ID XC0041 176.037 Osaka_City_University_ID XC0044 186.112 Osaka_City_University_ID XC0046 191.065 Osaka_City_University_ID XC0047 191.101 Osaka_City_University_ID XC0049 192.050 Osaka_City_University_ID XC0052 198.064 Osaka_City_University_ID XC0054 205.081 Osaka_City_University_ID XC0055 205.081 Osaka_City_University_ID XC0061 218.138 Osaka_City_University_ID XC0062 219.097 Osaka_City_University_ID XC0063 219.133 Osaka_City_University_ID XC0064 221.076 Osaka_City_University_ID XC0067 224.112 Osaka_City_University_ID XC0071 234.180 Osaka_City_University_ID XC0073 235.091 Osaka_City_University_ID XC0075 238.091 Osaka_City_University_ID XC0080 247.128 Osaka_City_University_ID XC0082 248.087 Osaka_City_University_ID XC0083 248.148 Osaka_City_University_ID XC0084 249.071 Osaka_City_University_ID XC0085 249.107 Osaka_City_University_ID XC0086 250.092 Osaka_City_University_ID XC0089 255.096 Osaka_City_University_ID XC0096 261.143 Osaka_City_University_ID XC0097 262.103 Osaka_City_University_ID XC0098 262.127 Osaka_City_University_ID XC0101 262.164 Osaka_City_University_ID XC0102 263.087 Osaka_City_University_ID XC0106 271.102 Osaka_City_University_ID XC0107 276.118 Osaka_City_University_ID XC0108 276.143 Osaka_City_University_ID XC0109 277.103 Osaka_City_University_ID XC0110 278.571 Osaka_City_University_ID XC0112 280.139 Osaka_City_University_ID XC0113 282.117 Osaka_City_University_ID XC0114 285.118 Osaka_City_University_ID XC0115 288.065 Osaka_City_University_ID XC0116 290.159 Osaka_City_University_ID XC0117 294.153 Osaka_City_University_ID XC0121 298.186 Osaka_City_University_ID XC0123 306.747 Osaka_City_University_ID XC0125 309.128 Osaka_City_University_ID XC0126 310.112 Osaka_City_University_ID XC0132 325.160 Osaka_City_University_ID XC0136 338.100 Osaka_City_University_ID XC0138 367.149 Osaka_City_University_ID XC0139 384.114 Osaka_City_University_ID XC0140 388.109 Osaka_City_University_ID XC0141 389.131 Osaka_City_University_ID XC0143 470.143 Osaka_City_University_ID 1_2_3_4_6_7_8_9-Octachlorodibenzofuran/ 3_4-Dehydrothiomorpholine-3-carboxylate/ 5_6-Dihydrothymine/ gamma-Amino-gamma-cyanobutanoate/ alpha-Amino-gamma-cyanobutanoate/ 6alpha-Fluoro-11beta_17-dihydroxypregn-4-ene-3_20-dione/ 9-Fluoro-11beta_16alpha-dihydroxypregn-4-ene-3_20-dione/ Dehydrocostus lactone/ Eremanthin/ Dehydromyodesmone/ 3-(1_2_3_4-Tetrahydro-6-hydroxy-2-naphthyl)cyclopentanone/ Curzerenone/ Furanodienone/ Linderenol/ Isodehydrocostus lactone/ L-Norleucine/ 6-Aminohexanoate/ -beta-Leucine/ beta-Alaninebetaine/ N_N-Diethylglycine/ N_N-Dimethylglycine Pantetheine 4^-phosphate/ Pyridoxamine 5^-phosphate RU-0211/ 6alpha-Fluoro-17-hydroxypregn-4-ene-3_20-dione acetate/ 90.037m/z 90.037 107.107m/z 107.107 122.587m/z 122.587 129.065m/z 129.065 130.086m/z 130.086 136.532m/z 136.532 142.589m/z 142.589 152.11m/z 152.11 160.133m/z 160.133 161.128m/z 161.128 162.112m/z 162.112 162.123m/z 162.123 165.032m/z 165.032 166.085m/z 166.085 166.121m/z 166.121 167.109m/z 167.109 174.115m/z 174.115 176.102m/z 176.102 176.127m/z 176.127 176.128m/z 176.128 180.136m/z 180.136 184.618m/z 184.618 186.059m/z 186.059 191.048m/z 191.048 192.053m/z 192.053 196.116m/z 196.116 AL(9.99); 203.138 204.096m/z 204.096 204.105m/z 204.105 205.1m/z 205.1 205.115m/z 205.115 206.047m/z 206.047 212.117m/z 212.117 223.634m/z 223.634 LT(5.36); 233.149 238.037m/z 238.037 246.151m/z 246.151 246.168m/z 246.168 AAS(6.87); AGT(6.87); TQ(6.87); 248.123 261.154m/z 261.154 262.101m/z 262.101 ASS(1.64); GST(1.64); 264.118 266.647m/z 266.647 270.668m/z 270.668 272.13m/z 272.13 275.141m/z 275.141 AW(2.5); 276.132 279.064m/z 279.064 286.127m/z 286.127 290.168m/z 290.168 292.057m/z 292.057 307.798m/z 307.798 315.676m/z 315.676 326.056m/z 326.056 331.203m/z 331.203 332.204m/z 332.204 334.088m/z 334.088 SDD(4.23); 336.103 344.691m/z 344.691 AAAD(5.7); AAGE(5.7); AQE(5.71); PGSS(5.7); VGGD(5.71); VND(5.71); 347.155 LSE(2.64); LTD(2.64); VTE(2.64); 348.177 MSE(0.93); MTD(0.93); 366.133 371.604m/z 371.604 394.212m/z 394.212 414.906m/z 414.906 415.24m/z 415.24 415.574m/z 415.574 424.101m/z 424.101 428.078m/z 428.078 428.176m/z 428.176 438.92m/z 438.92 445.138m/z 445.138 CCDD(1.8); 455.09 456.633m/z 456.633 459.617m/z 459.617 472.755m/z 472.755 482.107m/z 482.107 484.269m/z 484.269 KFNQ(6.06); RPTY(6.06); RVFD(6.06); 536.28 586.839m/z 586.839 614.683m/z 614.683 619.123m/z 619.123 METABOLITES_END #END