#METABOLOMICS WORKBENCH chiharu_20191222_200500 DATATRACK_ID:1882 STUDY_ID:ST001301 ANALYSIS_ID:AN002166 PROJECT_ID:PR000882 VERSION 1 CREATED_ON January 8, 2020, 11:32 am #PROJECT PR:PROJECT_TITLE Luminal metabolome profiles of human microbiota-associated (HMA) mice treated PR:PROJECT_TITLE with anti-IL-22 antibody or control antibody PR:PROJECT_SUMMARY We found that healthy (HC)-HMA mice, GF mice were colonized with gut microbiota PR:PROJECT_SUMMARY derived from human HC, were protected from Clostridioides difficile (C. PR:PROJECT_SUMMARY difficile) infection. However, the colonization resistance of HC-HMA mice was PR:PROJECT_SUMMARY abolished by treatment of anti-IL-22 antibody, unlike control antibody-treated PR:PROJECT_SUMMARY HC-HMA mice. Additionally, the gut microbial composition of anti-IL22 PR:PROJECT_SUMMARY antibody-treated HC-HMA mice, C. difficile-susceptible mice, were differ from PR:PROJECT_SUMMARY that of control antibody, thereby it appears that luminal metabolome is changed PR:PROJECT_SUMMARY between 2 groups. To examine the change in the luminal metabolites, fecal PR:PROJECT_SUMMARY samples were collected from anti-IL-22 /control -antibody treated HC-HMA mice, PR:PROJECT_SUMMARY and metabolite profiles of them were analyzed. PR:INSTITUTE University of Michigan PR:DEPARTMENT Internal Medicine PR:LAST_NAME Kamada PR:FIRST_NAME Nobuhiko PR:ADDRESS 1150 W Medical center Dr, Ann Arbor, MI 48109, USA PR:EMAIL nkamada@umich.edu PR:PHONE +1-734-763-2142 #STUDY ST:STUDY_TITLE Luminal metabolome profiles of human microbiota-associated (HMA) mice treated ST:STUDY_TITLE with anti-IL-22 antibody or control antibody ST:STUDY_SUMMARY Luminal (fecal) metabolome of anti-IL-22 antibody-treated HMA mice and control ST:STUDY_SUMMARY antibody-treated HMA mice were compared. ST:INSTITUTE University of Michigan ST:DEPARTMENT Internal Medicine ST:LAST_NAME Kamada ST:FIRST_NAME Nobuhiko ST:ADDRESS 1150 W Medical center Dr, Ann Arbor, MI 48109, USA ST:EMAIL nkamada@umich.edu ST:PHONE +1-734-763-2142 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - Ab1 Factor:Control antibody RAW_FILE_NAME=Ab1.d SUBJECT_SAMPLE_FACTORS - Ab2 Factor:Control antibody RAW_FILE_NAME=Ab2.d SUBJECT_SAMPLE_FACTORS - Ab3 Factor:Control antibody RAW_FILE_NAME=Ab3.d SUBJECT_SAMPLE_FACTORS - HC-HMA-Rag1KO+Ctrl Ab #6 Factor:Control antibody RAW_FILE_NAME=HC-HMA-Rag1KO+Ctrl Ab #6.d SUBJECT_SAMPLE_FACTORS - HC-HMA-Rag1KO+Ctrl Ab #7 Factor:Control antibody RAW_FILE_NAME=HC-HMA-Rag1KO+Ctrl Ab #7.d SUBJECT_SAMPLE_FACTORS - HC-HMA-Rag1KO+Ctrl Ab #8 Factor:Control antibody RAW_FILE_NAME=HC-HMA-Rag1KO+Ctrl Ab #8.d SUBJECT_SAMPLE_FACTORS - HC-HMA-Rag1KO+Ctrl Ab #9 Factor:Control antibody RAW_FILE_NAME=HC-HMA-Rag1KO+Ctrl Ab #9.d SUBJECT_SAMPLE_FACTORS - HC-HMA-Rag1KO+Ctrl Ab #10 Factor:Control antibody RAW_FILE_NAME=HC-HMA-Rag1KO+Ctrl Ab #10.d SUBJECT_SAMPLE_FACTORS - HC-Rag1KO+Ctrl Ab #6 Factor:Control antibody RAW_FILE_NAME=HC-Rag1KO+Ctrl Ab #6.d SUBJECT_SAMPLE_FACTORS - HC-Rag1KO+Ctrl Ab #7 Factor:Control antibody RAW_FILE_NAME=HC-Rag1KO+Ctrl Ab #7.d SUBJECT_SAMPLE_FACTORS - HC-Rag1KO+Ctrl Ab #8 Factor:Control antibody RAW_FILE_NAME=HC-Rag1KO+Ctrl Ab #8.d SUBJECT_SAMPLE_FACTORS - HC-Rag1KO+Ctrl Ab #9 Factor:Control antibody RAW_FILE_NAME=HC-Rag1KO+Ctrl Ab #9.d SUBJECT_SAMPLE_FACTORS - HC-Rag1KO+Ctrl Ab #10 Factor:Control antibody RAW_FILE_NAME=HC-Rag1KO+Ctrl Ab #10.d SUBJECT_SAMPLE_FACTORS - Ab4 Factor:Anti-IL-22 antibody RAW_FILE_NAME=Ab4.d SUBJECT_SAMPLE_FACTORS - Ab5 Factor:Anti-IL-22 antibody RAW_FILE_NAME=Ab5.d SUBJECT_SAMPLE_FACTORS - Ab6 Factor:Anti-IL-22 antibody RAW_FILE_NAME=Ab6.d SUBJECT_SAMPLE_FACTORS - HC-HMA-Rag1KO+aIL-22 Ab #11 Factor:Anti-IL-22 antibody RAW_FILE_NAME=HC-HMA-Rag1KO+aIL-22 Ab #11.d SUBJECT_SAMPLE_FACTORS - HC-HMA-Rag1KO+aIL-22 Ab #12 Factor:Anti-IL-22 antibody RAW_FILE_NAME=HC-HMA-Rag1KO+aIL-22 Ab #12.d SUBJECT_SAMPLE_FACTORS - HC-HMA-Rag1KO+aIL-22 Ab #13 Factor:Anti-IL-22 antibody RAW_FILE_NAME=HC-HMA-Rag1KO+aIL-22 Ab #13.d SUBJECT_SAMPLE_FACTORS - HC-HMA-Rag1KO+aIL-22 Ab #14 Factor:Anti-IL-22 antibody RAW_FILE_NAME=HC-HMA-Rag1KO+aIL-22 Ab #14.d SUBJECT_SAMPLE_FACTORS - HC-HMA-Rag1KO+aIL-22 Ab #15 Factor:Anti-IL-22 antibody RAW_FILE_NAME=HC-HMA-Rag1KO+aIL-22 Ab #15.d SUBJECT_SAMPLE_FACTORS - HC-Rag1KO+aIL-22l Ab #11 Factor:Anti-IL-22 antibody RAW_FILE_NAME=HC-Rag1KO+aIL-22l Ab #11.d SUBJECT_SAMPLE_FACTORS - HC-Rag1KO+aIL-22l Ab #12 Factor:Anti-IL-22 antibody RAW_FILE_NAME=HC-Rag1KO+aIL-22l Ab #12.d SUBJECT_SAMPLE_FACTORS - HC-Rag1KO+aIL-22l Ab #13 Factor:Anti-IL-22 antibody RAW_FILE_NAME=HC-Rag1KO+aIL-22l Ab #13.d SUBJECT_SAMPLE_FACTORS - HC-Rag1KO+aIL-22l Ab #14 Factor:Anti-IL-22 antibody RAW_FILE_NAME=HC-Rag1KO+aIL-22l Ab #14.d SUBJECT_SAMPLE_FACTORS - HC-Rag1KO+aIL-22l Ab #15 Factor:Anti-IL-22 antibody RAW_FILE_NAME=HC-Rag1KO+aIL-22l Ab #15.d #COLLECTION CO:COLLECTION_SUMMARY Feces of anti-IL-22 antibody/control antibody-treated HC-HMA mice were CO:COLLECTION_SUMMARY harvested. CO:SAMPLE_TYPE Feces #TREATMENT TR:TREATMENT_SUMMARY GF C57BL/6 mice were colonized with HC microbiotas for 2 weeks. After TR:TREATMENT_SUMMARY colonization of HC microbiota, the mice were treated with control or anti-IL-22 TR:TREATMENT_SUMMARY antibody twice (day -5 and day -3) before collecting fecal samples. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Fecal samples were lyophilized using a VD-800R lyophilizer (TAITEC) for 24 SP:SAMPLEPREP_SUMMARY hours. Freeze-dried feces were disrupted with 3.0-mm Zirconia Beads (Biomedical SP:SAMPLEPREP_SUMMARY Science) by vigorous shaking (1,500 rpm for 10 min) using Shake Master SP:SAMPLEPREP_SUMMARY (Biomedical Science). Fecal metabolites were extracted using the SP:SAMPLEPREP_SUMMARY methanol:chloroform:water extraction protocol. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Other CH:INSTRUMENT_NAME Agilent 7100 CE CH:COLUMN_NAME Fused-silica, i.d. 50 µm(cation) CH:INTERNAL_STANDARD 20 μM of methionine sulfone #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent G3250AA LC/MSD TOF system MS:INSTRUMENT_TYPE Other MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS In-house software (MasterHands) was used for peak area integration and MS:MS_COMMENTS annotation. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS nmol/g MS_METABOLITE_DATA_START Samples Ab1 Ab2 Ab3 HC-HMA-Rag1KO+Ctrl Ab #6 HC-HMA-Rag1KO+Ctrl Ab #7 HC-HMA-Rag1KO+Ctrl Ab #8 HC-HMA-Rag1KO+Ctrl Ab #9 HC-HMA-Rag1KO+Ctrl Ab #10 HC-Rag1KO+Ctrl Ab #6 HC-Rag1KO+Ctrl Ab #7 HC-Rag1KO+Ctrl Ab #8 HC-Rag1KO+Ctrl Ab #9 HC-Rag1KO+Ctrl Ab #10 Ab4 Ab5 Ab6 HC-HMA-Rag1KO+aIL-22 Ab #11 HC-HMA-Rag1KO+aIL-22 Ab #12 HC-HMA-Rag1KO+aIL-22 Ab #13 HC-HMA-Rag1KO+aIL-22 Ab #14 HC-HMA-Rag1KO+aIL-22 Ab #15 HC-Rag1KO+aIL-22l Ab #11 HC-Rag1KO+aIL-22l Ab #12 HC-Rag1KO+aIL-22l Ab #13 HC-Rag1KO+aIL-22l Ab #14 HC-Rag1KO+aIL-22l Ab #15 Factors Factor:Control antibody Factor:Control antibody Factor:Control antibody Factor:Control antibody Factor:Control antibody Factor:Control antibody Factor:Control antibody Factor:Control antibody Factor:Control antibody Factor:Control antibody Factor:Control antibody Factor:Control antibody Factor:Control antibody Factor:Anti-IL-22 antibody Factor:Anti-IL-22 antibody Factor:Anti-IL-22 antibody Factor:Anti-IL-22 antibody Factor:Anti-IL-22 antibody Factor:Anti-IL-22 antibody Factor:Anti-IL-22 antibody Factor:Anti-IL-22 antibody Factor:Anti-IL-22 antibody Factor:Anti-IL-22 antibody Factor:Anti-IL-22 antibody Factor:Anti-IL-22 antibody Factor:Anti-IL-22 antibody Adenine 6.2 4.2 6.6 10 11 8.8 8.9 11 6.7 9.7 5.6 5.8 15 5.3 10 6.5 13 6.5 9.9 9.2 8.8 4.7 10 9.5 8.5 9.7 Adenosine 17 11 15 26 18 22 16 14 9.8 13 17 20 18 16 19 14 21 21 19 18 19 19 12 13 15 18 ADMA 30 27 24 26 34 29 32 51 15 31 37 18 38 34 37 24 36 42 40 39 19 32 30 28 35 46 Agmatine 6.3 8.6 6.0 8.4 13 6.4 8.6 8.1 3.5 3.7 5.7 3.1 9.0 10 7.7 6.5 10 20 11 15 13 6.1 4.5 7.9 5.1 7.8 Ala 1945 1978 1573 1471 1617 1151 1152 1039 350 519 629 574 934 2571 2810 1709 1532 1425 1098 1759 1530 1965 1433 1547 1457 1406 Ala-Ala 284 297 237 329 423 279 222 196 96 108 128 104 233 384 431 259 205 354 215 361 348 52 113 207 171 218 alpha-Aminoadipate 38 30 26 35 37 26 28 26 15 25 16 27 21 43 42 27 19 32 24 32 27 14 43 33 27 55 Alpha-Methylserine 9.9 0 11 7.2 7.9 5.1 5.8 8.5 4.7 0 5.7 6.1 9.7 13 15 0 7.4 11 8.2 7.5 8.1 7.3 0 11 9.8 9.8 Arg 523 528 531 770 980 684 582 562 205 224 332 169 563 918 917 513 768 1191 751 965 856 408 325 642 430 493 Asn 98 106 146 523 872 650 478 400 94 142 221 159 347 216 242 119 421 830 657 917 678 154 239 430 337 427 Asp 846 872 731 2345 3268 2657 1759 2553 525 929 1280 749 1116 1997 2197 1078 1773 2075 1226 1817 1213 1976 1813 1884 2231 2361 beta-Ala 120 110 85 110 134 95 101 65 43 58 103 47 123 123 141 65 93 98 93 101 110 103 79 112 104 124 Betaine 43 34 51 30 32 28 23 35 21 69 27 24 711 28 26 39 40 20 30 39 55 126 130 130 121 106 Betaine aldehyde 0 0 0 68 60 61 43 40 30 68 60 32 54 0 0 0 52 54 38 48 33 84 59 0 86 0 Cadaverine 13 12 15 14 8.5 12 12 23 19 22 19 13 27 22 15 12 15 14 11 24 8.5 11 29 44 27 31 Carnitine 18 8.2 12 6.7 6.2 6.8 8.3 37 19 21 32 15 21 8.9 13 6.7 13 7.4 14 8.1 7.6 22 36 16 51 28 Carnosine 0 0 0 1.5 2.1 0.96 0.69 1.0 0 0 0 0 0 0 0 0 1.8 0.88 1.2 2.1 0.64 0.11 0 0 0 0 Choline 221 167 159 77 49 70 68 106 87 103 70 78 577 97 104 82 79 41 69 56 54 137 102 75 99 95 Citrulline 100 110 95 93 55 49 49 142 41 66 72 56 40 177 220 100 342 86 115 129 73 154 50 34 39 33 Creatine 6.8 5.9 14 3.8 2.5 4.8 5.4 6.3 0 34 18 5.0 6.6 12 4.1 5.3 59 4.0 36 15 14 171 0 0 2.6 0 Creatinine 14 8.3 14 6.7 8.8 7.5 6.7 11 6.8 226 352 21 65 18 13 7.4 67 7.5 9.6 13 9.8 504 13 11 10 8.3 Cyclohexylamine 2.6 2.3 2.8 0 0 0 0 0 20 63 161 49 39 3.0 2.5 2.7 0 0 0 54 46 46 115 0 0 17 Cytidine 42 45 47 40 16 29 30 28 8.8 8.1 10 9.4 12 34 43 41 20 22 19 23 19 38 8.1 12 14 7.3 Cytosine 0 0 6.7 4.6 4.1 3.1 2.8 3.7 3.1 3.6 3.3 2.4 4.8 4.8 5.4 0 6.4 3.3 9.6 6.2 12 3.4 2.9 3.9 0 3.1 Diethanolamine 92 20 111 21 14 7.8 22 12 16 29 4.5 4.6 8.0 51 15 15 18 7.0 44 16 11 4.9 4.8 30 13 16 Ectoine 3.5 3.8 0 5.5 6.3 4.6 5.7 11 9.3 23 15 8.6 19 5.3 4.6 4.7 6.3 5.3 4.6 8.8 4.3 19 14 15 15 16 GABA 43 35 42 25 30 22 25 72 22 38 25 37 66 67 52 93 178 21 28 28 30 45 58 41 247 27 gamma-Butyrobetaine 130 110 132 61 67 93 131 257 96 87 125 66 186 163 214 109 122 99 191 108 85 107 215 175 301 231 gamma-Guanidinobutyrate 6.8 6.9 8.2 13 14 12 12 15 5.8 59 43 11 18 7.6 6.8 4.3 24 11 7.7 15 15 66 9.3 7.4 7.3 6.5 Gln 486 501 421 507 855 468 403 357 199 366 349 285 299 343 415 319 470 423 776 966 807 849 734 583 727 703 Glu 9084 7097 6972 11965 15705 11600 13211 7107 2972 4617 5066 3780 4055 8580 12323 5289 11565 13937 12224 13887 11311 5052 6130 5929 7044 7368 Gly 687 834 805 628 817 613 652 1020 306 577 615 414 492 813 807 709 1152 801 880 1538 1167 1891 1238 1153 1178 1044 Gly-Gly 20 15 23 8.5 7.3 8.4 5.4 12 13 17 0 0 13 17 17 18 15 6.1 6.5 12 7.3 13 0 0 15 0 Guanidinoacetate 0 0 2.6 0 0 0 0 0 0 124 155 21 0 3.4 8.8 0 35 0 0 0 0 313 0 0 0 0 Guanidinosuccinate 0 0 0 5.2 7.3 11 5.3 26 2.3 6.5 15 5.5 5.3 0 0 0 4.9 5.0 3.5 4.4 4.8 14 5.7 14 8.5 11 Guanine 60 66 69 29 35 30 29 28 30 34 26 29 57 52 56 54 44 25 33 29 31 31 39 29 34 37 Guanosine 44 53 44 17 0 6.6 8.5 5.9 5.9 6.9 4.5 6.0 10 47 57 45 8.7 8.2 11 7.6 8.1 25 5.8 4.5 6.7 4.2 His 208 227 223 245 372 254 209 278 90 111 147 88 213 419 406 222 282 466 313 469 332 129 165 255 198 223 Histamine 2.3 4.9 4.2 13 14 12 12 35 19 22 19 15 24 6.5 5.4 4.2 23 13 11 20 14 14 27 32 27 22 Homoserine 39 37 33 23 25 15 19 18 24 30 21 22 19 45 44 35 23 27 14 26 23 42 51 64 51 54 Homovanillate 0 0 0 86 95 114 90 82 0 94 78 163 47 96 218 157 101 86 80 130 79 165 199 291 155 270 Hydroxyproline 133 173 190 212 181 149 152 94 47 77 81 43 75 271 322 183 203 216 128 322 145 54 86 85 77 118 Hypoxanthine 106 101 89 62 17 30 29 128 0 0 0 0 0 141 153 96 42 37 24 15 12 28 0 0 0 0 Ile 139 149 95 143 183 117 101 79 37 58 63 60 74 166 158 135 150 78 67 214 153 245 136 151 107 138 Imidazole-4-acetate 0 0 0 3.7 5.8 5.1 6.4 5.4 8.1 31 26 12 6.1 0 0 0 6.2 3.4 0 5.1 0 34 14 13 13 23 Indole-3-ethanol 0 0 0 41 42 37 40 45 43 63 51 41 49 0 0 0 43 43 39 44 39 67 48 66 51 44 Inosine 368 386 289 553 113 233 258 201 77 58 81 54 101 381 472 395 171 270 160 161 57 244 48 42 46 71 Isoamylamine 0 0 0 0.78 0.83 0 0.63 0.81 0.85 2.1 2.0 1.3 1.7 0 0 0 0.98 0 0 0.85 0 1.8 1.7 1.2 1.4 1.5 Isopropanolamine 20 10 10 7.2 7.2 7.9 5.2 8.6 10 12 11 7.6 11 10 19 12 12 5.6 6.7 12 8.8 23 18 15 18 20 Leu 294 351 222 204 230 139 130 85 59 110 88 109 101 235 282 208 221 182 90 261 236 530 208 220 170 178 Lys 2815 2348 2417 2087 2380 1630 1974 1897 1092 1151 1350 905 1803 5126 5000 2324 2178 2592 2100 2465 1964 939 1461 2202 1851 1685 Mannosamine 95 90 108 136 127 114 85 140 108 115 119 101 151 183 166 148 164 118 122 185 104 134 153 172 154 208 Met 132 145 136 131 146 118 116 156 73 123 95 84 644 170 183 148 155 127 115 169 102 234 196 235 178 171 Methionine sulfoxide 100 73 70 20 25 23 30 38 47 73 59 40 214 93 91 82 46 21 19 33 25 65 88 111 53 65 N,N-Dimethylglycine 0 0 0 0 4.4 0 4.3 0 0 26 14 0 6.5 0 0 0 5.3 0 0 4.3 4.6 65 59 32 65 84 N1,N12-Diacetylspermine 8.4 4.1 2.1 0.91 1.5 1.6 1.9 8.6 2.3 3.1 2.8 2.5 7.1 3.9 2.9 3.4 5.1 3.1 2.4 2.3 1.4 2.6 7.3 8.3 9.6 12 N1,N8-Diacetylspermidine 19 9.8 10 4.7 11 6.2 11 40 12 17 17 21 19 23 22 31 38 6.8 16 21 8.6 14 41 42 44 56 N1-Acetylspermidine 218 163 147 100 125 109 105 240 121 100 129 48 351 363 292 196 185 297 185 162 163 55 303 363 380 393 N6,N6,N6-Trimethyllysine 15 16 8.8 10 12 10 12 87 6.4 14 18 9.8 13 22 22 13 12 13 12 11 8.2 27 8.8 12 14 13 N8-Acetylspermidine 0 0 0 8.7 10 8.1 12 33 9.6 9.2 14 4.1 22 0 0 0 13 16 14 22 9.7 10 21 33 29 32 N-Acetylglucosamine 106 0 0 230 161 245 149 185 112 131 124 136 102 0 93 62 202 168 131 142 114 123 155 134 163 148 N-Acetylhistidine 0 0 0 12 11 8.6 9.8 0 6.3 18 21 5.1 6.6 0 0 0 11 15 7.5 7.6 6.0 49 9.7 8.1 10 11 N-Acetylornithine 32 36 31 31 23 19 22 30 14 0 19 17 20 68 73 36 48 22 17 22 21 19 27 30 25 26 N-Acetylputrescine 257 333 166 9.6 16 11 4.7 151 9.5 15 11 6.7 14 56 26 51 26 19 21 27 24 14 14 6.7 5.7 9.4 N-Acetylvaline 0 0 0 0 0 0 0 0 0 81 85 6.4 0 0 0 0 5.8 0 0 0 0 205 9.1 0 8.5 9.7 N-alpha,N-alpha-Dimethylhistidine 0 0 0 0 0 0 0 0 0 0 0 0 2.7 0 0 0 0 0 0 5.5 0 0 5.7 3.8 4.4 0 N-epsilon-Acetyllysine 20 19 19 25 26 23 25 23 18 23 22 18 26 30 31 18 24 30 24 28 19 16 30 38 31 29 Nicotinamide 59 56 57 65 80 50 46 38 36 27 28 36 38 47 54 36 44 46 41 51 39 56 30 37 31 36 N-Methylalanine 0 0 0 2.8 4.7 3.1 3.4 3.5 4.2 5.0 3.9 4.5 3.5 0 4.6 4.5 2.7 3.0 2.5 2.7 0 0 5.5 5.6 6.6 9.9 N-Methylglutamate 0 0 0 0 5.7 0 0 0 0 0 0 0 0 0 0 0 4.2 3.6 0 4.7 0 0 0 0 4.9 5.5 O-Acetylserine 36 19 40 17 23 17 15 14 16 20 0 16 18 21 23 22 42 18 15 32 21 0 149 32 51 63 Ophthalmate 0 0 0 0 0 0 0 24 1.1 1.2 4.1 0.95 3.7 0 0 0 19 0 0 16 0 31 41 42 29 47 Ornithine 191 159 184 90 126 56 58 207 85 104 75 82 166 392 455 181 1182 132 105 125 90 250 195 188 190 98 p-Aminobenzoate 5.2 0 0 3.0 0 0 0 3.3 0 4.5 3.8 0 0 6.1 5.5 0 2.3 0 0 0 0 7.8 6.7 4.9 2.9 6.1 Phe 112 116 81 83 143 109 97 61 30 61 51 45 56 118 138 96 109 64 70 169 113 226 96 78 67 110 Pipecolate 57 52 45 21 20 17 16 27 51 105 100 89 56 71 65 57 30 18 24 37 20 149 115 120 116 156 Pro 1141 911 1485 1525 1548 1387 1292 1229 431 598 639 379 748 1652 1913 919 1133 2069 1288 1714 1203 183 394 672 560 834 Putrescine(1,4-Butanediamine) 94 107 74 4.8 5.4 4.4 7.8 131 4.7 13 15 0.94 8.2 11 7.6 5.9 14 13 9.7 14 8.2 19 7.2 10 6.0 9.0 Pyridoxamine 2.5 2.2 2.7 3.5 2.2 1.9 2.8 3.0 2.7 3.4 3.5 2.6 4.7 6.8 5.9 3.7 9.1 4.8 2.5 2.2 1.9 3.9 5.4 6.4 7.3 5.4 Pyridoxamine 5'-phosphate 11 9.6 9.5 25 25 20 17 12 0 5.7 7.9 0 13 20 20 0 16 28 18 24 20 0 11 17 15 18 Saccharopine 0 0 0 22 24 19 18 0 25 26 28 20 30 0 0 0 16 16 16 17 14 18 40 50 50 39 SAM+ 37 36 38 35 45 37 37 40 14 16 18 9.9 32 51 43 37 32 31 46 66 50 11 27 48 39 33 Sarcosine 62 52 88 57 60 47 62 52 49 181 130 79 66 88 93 86 39 70 61 75 68 479 142 108 141 86 SDMA 15 14 9.6 6.2 11 5.0 3.4 24 4.1 10 13 11 7.4 17 18 14 11 8.4 17 13 5.2 9.4 6.6 5.6 6.2 8.0 Ser 845 612 804 374 376 372 336 484 206 328 306 390 284 764 679 458 463 288 334 491 319 604 420 398 333 418 Serotonin 20 8.3 8.1 9.5 0 7.8 6.7 21 11 11 14 10 9.8 10 0 0 5.3 6.6 10 5.4 3.7 11 9.5 10 7.6 11 Spermidine 135 96 107 157 166 116 151 169 64 71 87 62 85 225 208 106 109 186 110 192 92 50 85 153 100 124 Taurine 928 1011 680 902 1168 983 1550 933 0 430 1413 158 0 81 108 77 138 45 111 59 60 1558 0 0 0 0 Thiamine 12 6.8 8.3 6.8 8.0 7.5 7.5 10 11 13 6.8 4.2 17 14 11 7.7 18 6.5 6.6 11 11 9.3 25 14 24 12 Thr 397 455 315 398 504 394 335 507 152 189 250 176 372 472 509 431 367 357 572 963 670 168 336 417 394 419 Thymidine 119 171 165 163 182 162 149 232 430 277 403 445 280 198 208 185 109 129 105 107 77 298 477 364 493 155 Thymine 149 177 164 79 68 72 59 117 149 145 115 169 673 223 217 189 76 64 64 75 81 191 191 108 153 106 Trigonelline 0 0 0 2.9 4.2 3.5 0 6.7 0 98 54 9.8 39 5.1 7.5 4.2 15 2.1 3.4 7.8 5.8 100 9.3 0 0 0 Trimethylamine N-oxide 0 0 0 0 0 0 0 0 189 717 570 147 361 0 0 0 15 0 0 1.7 2.0 354 355 320 390 295 Trp 78 61 67 73 102 70 52 74 26 33 42 27 85 71 96 44 85 96 81 116 70 126 55 67 48 60 Tyr 201 325 220 286 454 284 208 162 53 109 88 99 134 281 351 226 328 309 318 552 441 322 145 173 135 152 Tyramine 38 7.8 10 4.5 5.0 6.8 4.2 8.4 0 2.9 0 0 1.5 12 11 10 4.7 3.9 4.2 4.5 2.4 2.1 0.94 2.7 1.7 2.4 Uracil 215 170 140 107 82 74 40 30 0 0 0 0 0 394 429 132 43 37 86 77 103 0 131 0 141 0 Urea 0 0 282 0 0 55 0 403 161 30872 33103 842 406 158 0 0 3351 0 65 59 142 7157 307 439 520 264 Uridine 200 227 219 223 157 145 150 303 114 131 143 107 132 306 322 255 158 182 123 150 110 215 124 123 141 0 Urocanate 12 12 15 11 12 7.5 7.2 10 9.2 9.6 0 18 7.0 8.9 11 8.7 24 9.6 8.7 10 0 7.4 8.4 30 13 7.7 Val 394 425 329 402 533 263 243 202 143 208 191 261 219 493 479 422 388 299 195 479 454 757 451 440 354 408 Xanthine 193 150 167 0 0 0 0 0 58 95 0 0 0 234 269 151 54 0 0 0 0 0 147 0 112 0 Xanthurenate 0 0 0 6.8 9.6 13 8.4 22 9.8 30 34 17 10 0 0 0 5.9 7.1 4.3 5.4 6.0 63 9.7 24 12 28 1-Methylhistamine 0 0 0 0.42 0.62 0.33 0.36 2.3 0 3.6 3.7 0 0 0 0 0 1.8 0.41 0.40 0.77 0.93 0 0 0 0 0 1-Methylnicotinamide 0 0 0 0 1.4 0 0 0 0.51 3.3 4.5 1.1 0.97 0 0 0 9.8 0 0 1.8 0 6.1 0.87 1.6 0.82 1.1 1,3-Diaminopropane 0 0 0 6.9 6.7 3.7 6.0 0 0 34 55 5.7 0 11 0 0 9.5 3.4 23 6.7 12 51 0 0 0 0 3-Aminoisobutyrate 18 12 5.9 7.8 6.3 4.0 9.1 3.2 14 26 26 29 18 13 14 11 4.3 6.1 2.9 5.7 4.4 38 30 17 20 28 3-Indoxyl sulfate 0 0 0 0 0 0 0 0 0 146 204 11 0 0 0 0 24 0 0 0 0 87 0 0 0 0 3-Methylhistidine 5.2 7.5 6.2 7.1 8.0 9.3 7.9 6.3 3.9 21 20 8.3 6.8 7.6 5.9 5.6 7.4 8.3 7.0 9.3 6.8 36 7.1 8.7 8.4 7.7 4-(beta-Acetylaminoethyl)imidazole 7.4 7.3 9.3 8.5 10 8.3 9.6 7.5 13 14 12 11 13 8.3 12 6.0 12 15 8.5 14 9.6 11 22 20 19 22 4-Hydroxymethylimidazole 6.5 7.7 6.0 8.0 6.1 7.4 6.3 8.7 2.9 3.9 4.3 3.3 3.5 8.0 7.4 6.3 6.0 7.0 4.3 6.6 5.4 4.9 4.7 4.2 4.3 4.4 5-Aminolevulinate 13 16 12 12 16 14 10 13 9.2 19 20 10 14 25 28 20 21 20 19 26 17 25 19 19 21 28 5-Aminovalerate 2613 3367 2182 2427 2810 2147 2173 2106 1753 2135 2078 2850 1347 3087 3083 2405 2450 2270 1886 3141 2001 5208 3888 2680 2458 3354 5-Hydroxyindoleacetate 808 886 738 847 901 836 820 928 802 1006 920 775 898 1049 971 944 793 835 623 1007 610 889 1266 1202 1146 1558 5-Hydroxylysine 12 8.2 11 15 16 14 14 86 7.7 11 11 33 11 26 21 13 16 18 12 18 16 13 13 15 12 12 5-Methyl-2'-deoxycytidine 0 0 0 30 33 22 31 45 23 23 24 23 29 0 0 0 34 32 27 29 26 0 0 0 34 0 5-Methylcytosine 0 0 0 0 0 0 1.6 0 2.6 3.1 1.9 0 3.2 0 0 0 0 2.7 0 2.1 0 0 0 0 0 0 5-Methylthioadenosine 9.4 10 9.6 15 17 14 12 11 4.3 5.4 6.3 4.6 8.4 10 12 8.8 14 11 15 16 13 5.5 8.6 12 11 8.2 7-Methylguanine 29 20 25 0 0 0 0 30 29 34 39 37 26 28 27 19 0 0 0 0 0 37 24 27 15 27 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name RefMet name Formula Mass REGNO KEGG ID quantitated m/z retention times Adenine Adenine C5H5N5 135.0545 37038 C00147 136.0618809 11.04677277 Adenosine Adenosine C10H13N5O4 267.0968 37045 C00212 268.1047891 14.18001486 ADMA Dimethylarginine C8H18N4O2 202.143 37857 C03626 203.1484418 11.13010119 Agmatine Agmatine C5H14N4 130.1218 37797 C00179 131.1288053 7.495316013 Ala Alanine C3H7NO2 89.0477 37109 C00041 90.05543917 13.02200756 Ala-Ala Ala-Ala C6H12N2O3 160.084793 78656 C00993 161.0924335 13.35519958 alpha-Aminoadipate Aminoadipic acid C6H11NO4 161.0688 2017 C00956 162.0766301 15.7216347 Alpha-Methylserine Alpha-Methylserine C4H9NO3 119.058244 78601 C02115 120.0656962 14.89363485 Arg Arginine C6H14N4O2 174.1117 37289 C00062 175.1198538 10.33381633 Asn Asparagine C4H8N2O3 132.0535 37114 C00152 133.0608548 15.02097735 Asp Aspartic acid C4H7NO4 133.0375 37126 C00049 134.0454397 16.49434409 beta-Ala beta-Alanine C3H7NO2 89.0477 37049 C00099 90.05515909 10.6445255 Betaine Betaine C5H11NO2 117.079 37042 C00719 118.0867123 16.1541235 Betaine aldehyde Betaine aldehyde C5H12NO 102.0919 37683 C00576 102.0912423 10.81776189 Cadaverine Cadaverine C5H14N2 102.1157 38124 C01672 103.1231055 7.284463094 Carnitine Carnitine C7H15NO3 161.1052 42914 C00318 162.112445 12.29976942 Carnosine Carnosine C9H14N4O3 226.1066 37037 C00386 114.0610715 9.845356146 Choline Choline C5H14NO 104.1075 37073 C00114 104.1075743 9.96813398 Citrulline Citrulline C6H13N3O3 175.0957 37494 C00327 176.1033241 15.83873157 Creatine Creatine C4H9N3O2 131.0695 37054 C00300 132.0769916 12.79744054 Creatinine Creatinine C4H7N3O 113.0589 37310 C00791 114.066402 10.59893424 Cyclohexylamine Cyclohexylamine C6H13N 99.1048 44859 C00571 100.1125462 11.18155096 Cytidine Cytidine C9H13N3O5 243.0855 37069 C00475 244.0963933 13.92262591 Cytosine Cytosine C4H5N3O 111.0433 37339 C00380 112.0506188 10.52696658 Diethanolamine Diethanolamine C4H11NO2 105.079 38524 C06772 106.0865004 11.08703117 Ectoine Ectoine C6H10N2O2 142.0742 51381 C06231 143.0816539 13.6181393 GABA gamma-Aminobutyric acid C4H9NO2 103.0633 1864 C00334 104.0709555 11.14487858 gamma-Butyrobetaine 3-Dehydroxycarnitine C7H15NO2 145.1103 39059 C01181 146.1179438 11.69721993 gamma-Guanidinobutyrate 4-Guanidinobutanoic acid C5H11N3O2 145.0851 38341 C01035 146.0929488 11.97828935 Gln Glutamine C5H10N2O3 146.0691 37346 C00064 147.0769932 15.41453876 Glu Glutamic acid C5H9NO4 147.0532 37101 C00025 148.0612879 15.65610258 Gly Glycine C2H5NO2 75.032 37085 C00037 76.0401084 12.00625961 Gly-Gly Gly-Gly C4H8N2O3 132.053493 78803 C02037 133.0605984 12.09896087 Guanidinoacetate Guanidoacetic acid C3H7N3O2 117.0538 37090 C00581 118.0612773 11.90367252 Guanidinosuccinate Guanidinosuccinic acid C5H9N3O4 175.0593 38261 C03139 176.067115 14.52679978 Guanine Guanine C5H5N5O 151.0494 37093 C00242 152.0567117 11.99061808 Guanosine Guanosine C10H13N5O5 283.0917 37094 C00387 284.1005672 17.76299951 His Histidine C6H9N3O2 155.0695 37119 C00135 156.0773522 10.58976319 Histamine Histamine C5H9N3 111.0796 37476 C00388 112.0871174 6.980243289 Homoserine Homoserine C4H9NO3 119.0582 37385 C00263 120.066011 14.48384782 Homovanillate Homovanillic acid C9H10O4 182.0579 37081 C05582 181.0513924 16.97091619 Hydroxyproline Hydroxyproline C5H9NO3 131.0582 C01015 132.0653183 17.19185392 Hypoxanthine Hypoxanthine C5H4N4O 136.0385 37106 C00262 137.0458327 15.79078683 Ile Isoleucine C6H13NO2 131.0946 1871 C00407 132.1022372 14.70279918 Imidazole-4-acetate Imidazoleacetic acid C5H6N2O2 126.0429 37979 C02835 127.0499516 11.59981235 Indole-3-ethanol Tryptophanol C10H11NO 161.0841 38334 C00955 162.0915838 30.34174047 Inosine Inosine C10H12N4O5 268.0808 37130 C00294 269.0887487 27.04447023 Isoamylamine 3-Methyl-1-butylamine C5H13N 87.104799 45022 C02640 88.11207956 10.85218607 Isopropanolamine C05771 76.07637697 10.20747744 Leu Leucine C6H13NO2 131.0946 42493 C00123 132.1022522 14.84601882 Lys Lysine C6H14N2O2 146.1055 37121 C00047 147.1135342 9.999411694 Mannosamine 2-Amino-2-deoxy-D-mannose C6H13NO5 179.079373 62133 C03570 180.0950043 13.13721915 Met Methionine C5H11NO2S 149.0511 37371 C00073 150.0588389 15.38321506 Methionine sulfoxide Methionine sulfoxide C5H11NO3S 165.046 57174 C02989 166.0533513 16.94053929 N,N-Dimethylglycine Dimethylglycine C4H9NO2 103.0633 37070 C01026 104.0710454 15.67341552 N1,N12-Diacetylspermine N1,N12-Diacetylspermine C14H30N4O2 286.2369 38057 C03413 144.1264029 10.97912352 N1,N8-Diacetylspermidine - 230.1869201 14.74750896 N1-Acetylspermidine N1-Acetylspermidine C9H21N3O 187.1685 37703 C00612 188.1763029 9.247991435 N6,N6,N6-Trimethyllysine N-6-Trimethyllysine C9H20N2O2 188.1525 37729 C03793 189.1601835 10.43802155 N8-Acetylspermidine N8-Acetylspermidine C9H21N3O 187.1685 38065 C01029 188.1761182 9.359623462 N-Acetylglucosamine N-Acetyl-D-glucosamine C8H15NO6 221.0899 67000 C00140 222.0919857 30.36852961 N-Acetylhistidine N-Acetylhistidine C8H11N3O3 197.08 50500 C02997 198.0865857 14.12795954 N-Acetylornithine N-Acetylornithine C7H14N2O3 174.1004 38303 C00437 175.1075887 13.78065178 N-Acetylputrescine N-Acetylputrescine C6H14N2O 130.1106 38003 C02714 131.1182555 12.22155514 N-Acetylvaline N-Acetylvaline C7H13NO3 159.0895 41524 - 160.0970213 31.04210501 N-alpha,N-alpha-Dimethylhistidine N,N-Dimethylhistidine C8H13N3O2 183.1008 73615 C04259 184.1068781 12.01612857 N-epsilon-Acetyllysine N6-Acetyllysine C8H16N2O3 188.1161 37134 C02727 189.1235639 16.36669384 Nicotinamide Niacinamide C6H6N2O 122.048 37778 C00153 123.0555543 10.71781244 N-Methylalanine N-Methylalanine C4H9NO2 103.0633 49945 C02721 104.0711238 14.77674762 N-Methylglutamate N-Methyl-glutamic acid C6H11NO4 161.0688 50502 C01046 162.0758772 18.02314781 O-Acetylserine O-Acetylserine C5H9NO4 147.0532 38234 C00979 148.0608301 17.97472079 Ophthalmate Ophthalmic acid C11H19N3O6 289.1274 38741 - 290.1361272 18.8086212 Ornithine Ornithine C5H12N2O2 132.0899 37139 C00077 133.0974816 9.916531111 p-Aminobenzoate P-Aminobenzoic acid C7H7NO2 137.0477 37770 C00568 138.0549377 13.87154932 Phe Phenylalanine C9H11NO2 165.079 37108 C00079 166.0867795 15.89998063 Pipecolate Pipecolic acid C6H11NO2 129.079 37384 C00408 130.0865543 14.78464548 Pro Proline C5H9NO2 115.0633 37110 C00148 116.0710732 15.51336514 Putrescine(1,4-Butanediamine) C00134 89.10773556 6.883291027 Pyridoxamine Pyridoxamine C8H12N2O2 168.0899 37796 C00534 169.0972216 8.676699644 Pyridoxamine 5'-phosphate Pyridoxamine 5'-phosphate C8H13N2O5P 248.0562 37868 C00647 249.0621705 15.01723449 Saccharopine Saccharopine C11H20N2O6 276.1321 37177 C00449 277.1332608 15.40840268 SAM+ C00019 200.0769476 10.32830435 Sarcosine Sarcosine C3H7NO2 89.0477 37173 C00213 90.05522785 13.6354307 SDMA Symmetric dimethyl-arginine C8H18N4O2 202.143 38294 - 203.1512363 11.3105909 Ser Serine C3H7NO3 105.0426 37123 C00065 106.0501588 14.34081131 Serotonin Serotonin C10H12N2O 176.095 37167 C00780 177.1030211 12.65839999 Spermidine Spermidine C7H19N3 145.1579 37687 C00315 146.1656083 6.625423841 Taurine Taurine C2H7NO3S 125.0147 37162 C00245 126.0229161 30.25323343 Thiamine Thiamine C12H17N4OS 265.1123 37152 C00378 265.1129598 9.624052897 Thr Threonine C4H9NO3 119.0582 37113 C00188 120.0657983 15.0850018 Thymidine Thymidine C10H14N2O5 242.0903 37175 C00214 243.0998005 30.33089324 Thymine Thymine C5H6N2O2 126.0429 37168 C00178 127.0420829 30.31701958 Trigonelline Trigonelline C7H7NO2 137.0477 37479 C01004 138.0546282 15.00926268 Trimethylamine N-oxide Trimethylamine N-oxide C3H9NO 75.0684 37502 C01104 76.07639348 9.596358688 Trp Tryptophan C11H12N2O2 204.0899 37505 C00078 205.097753 15.78280286 Tyr Tyrosine C9H11NO3 181.0739 37107 C00082 182.0816191 16.25639862 Tyramine Tyramine C8H11NO 137.0841 37197 C00483 138.0916109 11.97901718 Uracil Uracil C4H4N2O2 112.0273 37192 C00106 113.0358042 30.31192101 Urea Urea CH4N2O 60.0324 37188 C00086 61.04072233 29.13536562 Uridine Uridine C9H12N2O6 244.0695 37190 C00299 245.0847233 30.3207496 Urocanate Urocanic acid C6H6N2O2 138.0429 37193 C00785 139.0506169 11.98268369 Val Valine C5H11NO2 117.079 37484 C00183 118.0867309 14.43263605 Xanthine Xanthine C5H4N4O2 152.0334 37186 C00385 153.0397021 26.95482365 Xanthurenate Xanthurenic acid C10H7NO4 205.0375 37483 C02470 204.0294232 12.26327891 1-Methylhistamine 1-Methylhistamine C6H11N3 125.0953 37490 C05127 126.1023834 7.187540542 1-Methylnicotinamide 1-Methyl nicotinamide C7H9N2O 137.0715 67157 C02918 137.0705129 10.66825088 1,3-Diaminopropane 1,3-Diaminopropane C3H10N2 74.0844 37023 C00986 75.09226448 6.448843942 3-Aminoisobutyrate 3-Amino-isobutanoic acid C4H9NO2 103.0633 1878 C05145 104.0712914 11.35751866 3-Indoxyl sulfate Indoxyl sulfate C8H7NO4S 213.0096 37364 - 212.0034835 14.7989129 3-Methylhistidine 3-Methylhistidine C7H11N3O2 169.0851 37269 C01152 170.0921671 10.87887166 4-(beta-Acetylaminoethyl)imidazole N-Acetylhistamine C7H11N3O 153.0902 42275 C05135 154.0970715 12.19647834 4-Hydroxymethylimidazole C05562 99.05544897 10.14118275 5-Aminolevulinate 5-Amino-levulinic acid C5H9NO3 131.0582 1879 C00430 132.0671254 11.56273259 5-Aminovalerate 5-Aminopentanoic acid C5H11NO2 117.079 1865 C00431 118.0868661 11.61156796 5-Hydroxyindoleacetate 5-Hydroxyindoleacetic acid C10H9NO3 191.0582 37412 C05635 192.0660118 30.59015511 5-Hydroxylysine 5-Hydroxylysine C6H14N2O3 162.1004 37255 C16741 163.1083171 10.39463946 5-Methyl-2'-deoxycytidine 5-Methyl-2'-deoxycytidine C10H15N3O4 241.106256 52469 C03592 242.1132661 14.05903748 5-Methylcytosine 5-Methylcytosine C5H7N3O 125.0589 38217 C02376 126.0661045 11.29773465 5-Methylthioadenosine 5'-Methylthioadenosine C11H15N5O3S 297.0896 37638 C00170 298.0971937 14.48977814 7-Methylguanine 7-Methylguanine C6H7N5O 165.0651 37489 C02242 166.0728755 11.89281282 METABOLITES_END #END