#METABOLOMICS WORKBENCH FernandezGarcia_M_20230625_114427 DATATRACK_ID:4111 STUDY_ID:ST002763 ANALYSIS_ID:AN004492 PROJECT_ID:PR001721 VERSION 1 CREATED_ON June 29, 2023, 12:50 pm #PROJECT PR:PROJECT_TITLE Multi-omics of Haemophilus influenzae Rd KW20 PR:PROJECT_SUMMARY This project aims to characterize at different levels the modifications ocurring PR:PROJECT_SUMMARY during compensatory evolution of bacteria upon plasmid transformation and to PR:PROJECT_SUMMARY characterize the metabolome of H. influenzae at a global level. PR:INSTITUTE CEU San Pablo University PR:LAST_NAME García PR:FIRST_NAME Antonia PR:ADDRESS Centro de Metabolómica y Bioanálisis (CEMBIO), Facultad de Farmacia, PR:ADDRESS Universidad San Pablo-CEU, Urbanización Montepríncipe, 28660, Boadilla del PR:ADDRESS Monte, España PR:EMAIL miguel.fernandezgarcia@ceu.es PR:PHONE 913724711 #STUDY ST:STUDY_TITLE Metabolomic and lipidomic characterization of Haemophilus influenzae Rd KW20 ST:STUDY_SUMMARY This study aims to comprehensively characterize the polar metabolome and the ST:STUDY_SUMMARY phosphlipidome of Haemophilus influenzae Rd Kw20, to provide an improved ST:STUDY_SUMMARY understanding of this bacterial metabolome by comparison with data inferred from ST:STUDY_SUMMARY genome annotation data. ST:INSTITUTE Universidad CEU San Pablo ST:LAST_NAME García ST:FIRST_NAME Antonia ST:ADDRESS Centro de Metabolómica y Bioanálisis (CEMBIO), Facultad de Farmacia, ST:ADDRESS Universidad San Pablo-CEU, Urbanización Montepríncipe, 28660, Boadilla del ST:ADDRESS Monte, España ST:EMAIL miguel.fernandezgarcia@ceu.es ST:PHONE 913724711 #SUBJECT SU:SUBJECT_TYPE Bacteria SU:SUBJECT_SPECIES Haemophilus influenzae SU:GENOTYPE_STRAIN Rd KW20 #FACTORS #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 A1 A1_GC-MS Population:A Analytical platform=GC-MS; RAW_FILE_NAME=A1_GC-MS.mzML SUBJECT_SAMPLE_FACTORS A2 A2_GC-MS Population:A Analytical platform=GC-MS; RAW_FILE_NAME=A2_GC-MS.mzML SUBJECT_SAMPLE_FACTORS A3 A3_GC-MS Population:A Analytical platform=GC-MS; RAW_FILE_NAME=A3_GC-MS.mzML SUBJECT_SAMPLE_FACTORS A4 A4_GC-MS Population:A Analytical platform=GC-MS; RAW_FILE_NAME=A4_GC-MS.mzML SUBJECT_SAMPLE_FACTORS A5 A5_GC-MS Population:A Analytical platform=GC-MS; 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RAW_FILE_NAME=QC_vol_ITMS_neg_8.mzML #COLLECTION CO:COLLECTION_SUMMARY H. influenzae Rd KW20 (NC_000907.1) was cultured in HTM broth and bacterial CO:COLLECTION_SUMMARY pellets were obtained by centrifugation. CO:SAMPLE_TYPE Bacterial cells #TREATMENT TR:TREATMENT_SUMMARY In this case, samples were not treated as the study is a characterization. We TR:TREATMENT_SUMMARY performed independent evolution of five biological replicate populations. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Sample preparation was performed following Ares-Arroyo, M. et al. SP:SAMPLEPREP_SUMMARY (https://doi.org/10.1128/msphere.00184-22) #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Chromatography was performed according to DOI: 10.1385/1-59745-003-0:439 CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 7890B CH:COLUMN_NAME Agilent DB5-MS (30m x 0.25mm, 0.25um) CH:SOLVENT_A N/A for GC CH:SOLVENT_B N/A for GC CH:SOLVENT_C N/A for GC CH:FLOW_GRADIENT N/A for GC CH:FLOW_RATE 0.85 mL/min CH:COLUMN_TEMPERATURE According to temperature gradient. DOI: 10.1385/1-59745-003-0:439 CH:INTERNAL_STANDARD Tricosane CH:SAMPLE_INJECTION 2 uL #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 7250 MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE EI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS 70 eV EI source, Full MS scan, m/z range from 45 to 650. Acquisition rate of MS:MS_COMMENTS 6.67 spectra/s Data processed using Agilent MassHunter Unknowns Analysis and MS:MS_COMMENTS Agilent MassHunter Quantitative Analysis. Feature assignment performed by MS:MS_COMMENTS comparison with Fiehn exact mass, NIST, and in-house exact mass libraries. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS normalized abundances (IS: tricosane) MS_METABOLITE_DATA_START Samples A1_GC-MS A2_GC-MS A3_GC-MS A4_GC-MS A5_GC-MS B1_GC-MS B2_GC-MS B3_GC-MS B4_GC-MS B5_GC-MS C1_GC-MS C2_GC-MS C3_GC-MS C4_GC-MS C5_GC-MS D1_GC-MS D2_GC-MS D3_GC-MS D4_GC-MS D5_GC-MS E1_GC-MS E2_GC-MS E3_GC-MS E4_GC-MS E5_GC-MS Factors Population:A Population:A Population:A Population:A Population:A Population:B Population:B Population:B Population:B Population:B Population:C Population:C Population:C Population:C Population:C Population:D Population:D Population:D Population:D Population:D Population:E Population:E Population:E Population:E Population:E 2,3-Dihydroxyisovaleric acid 0.00080 0.00064 0.00026 0.00056 0.00051 0.00070 0.00066 0.00037 0.00043 0.00030 0.00043 0.00039 0.00016 0.00063 0.00089 0.00119 0.00030 0.00034 0.00035 0.00085 0.00089 0.00105 0.00087 0.00075 0.00037 2,6-diaminopimelic acid 0.00818 0.00972 0.00760 0.01119 0.01174 0.02195 0.01579 0.01116 0.01291 0.00957 0.00856 0.00714 0.00186 0.01391 0.00879 0.01843 0.00666 0.00784 0.00519 0.03811 0.02641 0.03158 0.01795 0.02499 0.01322 2-Ketoisocaproic acid 0.00244 0.00178 0.00121 0.00139 0.00167 0.00267 0.00180 0.00156 0.00131 0.00109 0.00157 0.00107 0.00150 0.00270 0.00130 0.00005 0.00220 0.00092 0.00107 0.00016 0.00015 NaN 0.00011 0.00002 0.00111 3-Methyl-2-oxovalerate 0.00089 0.00038 0.00035 0.00018 0.00049 0.00055 0.00062 0.00049 0.00042 0.00017 0.00039 0.00014 0.00036 0.00050 0.00042 NaN 0.00063 0.00018 0.00026 NaN 0.00004 NaN 0.00002 NaN 0.00025 3-Phosphoglycerate 0.01277 0.00814 0.01161 0.01232 0.01166 0.01030 0.01087 0.01049 0.01285 0.00785 0.01231 0.01310 0.00664 0.00929 0.01721 0.02607 0.00841 0.02414 0.00786 0.01585 0.01732 0.01052 0.02429 0.02591 0.01779 Adenine 0.03236 0.02778 0.05953 0.08145 0.06919 0.08414 0.08858 0.07668 0.06977 0.04823 0.12949 0.09578 0.03522 0.08459 0.09379 NaN 0.08375 0.00263 0.08104 0.00605 0.00657 0.00719 0.00714 0.00862 0.00632 Adenosine 0.05264 0.02720 0.05850 0.07020 0.08231 0.08280 0.06421 0.05712 0.06156 0.04698 0.09040 0.06109 0.02113 0.04666 0.06672 0.06512 0.06591 0.04512 0.06083 0.02404 0.04310 0.03130 0.04680 0.04725 0.01056 Alanine 0.05102 0.05277 0.03221 0.05960 0.04147 0.08675 0.05485 0.05402 0.04283 0.02729 0.06191 0.04623 0.03002 0.06990 0.03334 0.01304 0.06850 0.01211 0.03206 0.06915 0.02052 0.02315 0.02367 0.02303 0.01826 Allo-Threonine 0.00661 0.00661 0.00285 0.00182 0.00158 0.00394 0.00382 0.00178 0.00093 0.00162 0.00145 0.00183 0.00208 0.00895 0.00193 0.00142 0.01142 0.00047 0.00194 0.00918 0.00109 0.00114 0.00088 0.00130 0.00011 alpha-Ketoglutarate 0.00320 0.00164 0.00254 0.00141 0.00119 0.00333 0.00381 0.00094 0.00121 0.00085 0.00133 0.00050 0.00102 0.00265 0.00319 NaN 0.00142 0.00071 0.00074 0.00007 0.00007 0.00009 NaN 0.00012 0.00110 Aspartate 0.09857 0.08992 0.21669 0.91614 0.40349 0.64858 0.30753 0.38277 0.49747 0.08582 0.56377 0.34929 0.05847 0.68555 0.64698 0.07940 0.19061 0.11543 0.20562 0.19676 0.15768 0.10523 0.10384 0.12026 0.12568 Cadaverine 0.57029 0.34347 0.55943 0.33113 0.80129 1.19138 0.79608 0.75401 0.72033 0.55619 1.16910 0.64429 0.45671 0.56818 1.08957 1.95619 0.63498 0.72070 0.70617 0.79301 0.13135 0.14793 0.41241 0.22032 0.19618 Cyclo(Leu-Pro) 0.00073 0.00114 0.00081 0.00154 0.00119 0.00462 0.00282 0.00149 0.00206 0.00108 0.00139 0.00073 0.00041 0.00207 0.00132 0.00063 0.00098 0.00018 0.00070 0.00226 0.00094 0.00213 0.00070 0.00041 0.00011 Cysteine NaN NaN NaN 0.00052 NaN 0.00096 0.00014 0.00011 NaN NaN 0.00109 0.00010 NaN 0.00020 0.00019 0.00020 0.00014 NaN 0.00009 NaN NaN NaN 0.00033 0.00006 0.00014 Cytosine 0.00104 0.00063 0.00141 0.00122 0.00123 0.00153 0.00178 0.00138 0.00162 0.00101 0.00128 0.00136 0.00036 0.00161 0.00207 0.00134 0.00123 0.00118 0.00151 0.00154 0.00135 0.00097 0.00100 0.00098 NaN D-Ala-D-Ala 0.00607 0.00378 0.00845 0.02637 0.01512 0.01682 0.01370 0.01775 0.01256 0.00728 0.02862 0.01341 0.00397 0.00669 0.00800 0.01018 0.00676 0.00892 0.00760 0.01083 0.00772 0.00974 0.01021 0.00870 0.00239 Eryhtritol 0.00012 0.00013 NaN NaN 0.00014 0.00062 0.00019 NaN 0.00055 NaN 0.02196 NaN NaN 0.00055 0.00066 NaN 0.00021 NaN NaN 0.00003 NaN 0.00014 NaN NaN NaN Ethanolamine 0.12210 0.10062 0.16110 0.25587 0.14203 0.11450 0.20820 0.22385 0.11262 0.05243 0.35375 0.18119 0.00163 0.11311 0.04877 0.04989 0.19810 0.21732 0.30597 0.09921 0.02069 0.02710 0.01522 0.01669 0.07772 Fructose NaN 0.00265 0.00057 0.01403 0.00059 0.16867 0.06094 0.01519 0.02597 NaN 0.02400 NaN NaN 0.06212 0.00164 0.00173 NaN NaN 0.00646 0.03504 0.01298 0.02169 1.53094 NaN NaN Fumaric acid 0.04105 0.03409 0.02891 0.04224 0.05468 0.12236 0.06709 0.04426 0.05299 0.02610 0.04545 0.04206 0.02551 0.06481 0.04949 0.03053 0.03904 0.02398 0.03063 0.04026 0.03021 0.04091 0.02848 0.01753 0.02789 Gluconic acid 0.01852 0.00360 0.00712 0.00513 0.01030 0.01917 0.01186 0.00343 0.00525 0.00314 0.01293 0.00562 0.00700 0.00695 0.01818 0.00897 0.00548 0.00592 0.00500 0.01199 0.00433 0.00298 0.01020 0.01081 0.01137 Glucose 0.01222 0.00384 0.00275 0.00232 0.00430 0.01420 0.00677 0.00215 0.00313 0.00136 0.00637 0.00291 0.00397 0.00393 0.00593 0.00790 0.00419 0.00248 0.00137 0.00889 0.00398 0.00402 0.00884 0.00371 0.00668 Glucose-6-phosphate 0.00468 0.00018 0.00009 0.00014 0.00145 0.00185 0.00230 0.00006 0.00010 0.00004 0.00625 0.00042 0.00154 0.00070 0.00142 0.00224 0.00013 0.00026 0.00001 0.00371 0.00037 0.00029 0.00329 0.00676 0.00529 Glutamic acid 0.13674 0.11399 0.08798 0.15299 0.05333 0.50102 0.28108 0.08107 0.17785 0.01682 0.06719 0.04740 0.06115 0.36502 0.17088 0.31247 0.06294 0.01242 0.00917 0.72101 0.65617 0.57336 0.57837 0.43191 0.32460 Glyceric acid 0.00538 0.00134 0.00022 0.00129 0.00327 0.00254 0.00156 0.00217 0.00177 0.00008 0.00220 0.00249 NaN 0.00168 0.00167 0.00258 0.00075 0.00249 0.00171 0.00490 0.00250 0.00105 0.00618 0.00254 0.00704 Glycerol-1-phosphate 0.01373 0.00898 0.01040 0.00733 0.00929 0.00650 0.00599 0.00638 0.00660 0.00790 0.00579 0.00921 0.00642 0.00678 0.01316 0.02539 0.00532 0.02688 0.00701 0.02425 0.01764 0.01588 0.02542 0.02274 0.04679 Glycerol-2-phosphate 0.00224 0.00118 0.00128 0.00065 0.00094 0.00061 0.00088 0.00068 0.00081 0.00055 0.00045 0.00074 0.00060 0.00086 0.00130 0.00177 0.00056 0.00178 0.00068 0.00218 0.00147 0.00135 0.00186 0.00190 0.00244 Glycine 0.08482 0.08856 0.09089 0.21950 0.13775 0.37136 0.20908 0.15368 0.17932 0.06579 0.21030 0.14748 0.02746 0.24322 0.16534 0.10125 0.12416 0.06005 0.10676 0.18967 0.17193 0.16084 0.09195 0.09464 0.12169 Guanine 0.00624 0.00822 0.00916 0.01536 0.01210 0.01217 0.01170 0.00672 0.01105 0.01002 0.00933 0.01457 0.00245 0.01676 0.01903 NaN 0.00165 0.00085 0.01277 0.00266 0.00546 0.00357 0.00348 0.00354 0.00446 Heptanoic acid 0.00475 0.00220 0.00336 0.00562 0.00695 0.00986 0.00419 0.00225 0.00018 0.00013 0.00244 0.00648 0.00402 0.00119 0.00200 NaN NaN 0.00530 0.00567 0.00636 0.00417 0.00419 0.00680 0.01577 NaN Homoserine 0.00132 0.00104 0.00088 0.00235 0.00112 0.00386 0.00217 0.00150 0.00169 0.00068 0.00222 0.00114 0.00054 0.00336 0.00210 0.00186 0.00153 0.00021 0.00082 0.00220 0.00143 0.00126 0.00088 0.00096 0.00017 Isoleucine 0.16078 0.16362 0.09320 0.10926 0.06555 0.58237 0.23073 0.09058 0.20638 0.06959 0.04941 0.03938 0.08964 0.36944 0.13435 0.22234 0.11272 0.02794 0.02198 0.65269 0.44549 0.61401 0.21989 0.32223 0.39669 Lactic acid 0.06730 NaN NaN NaN 0.15304 0.41333 0.14478 0.05608 0.06722 NaN 0.06525 0.09184 NaN 0.18023 0.39376 0.05814 NaN NaN 0.20441 0.00206 0.06832 0.12340 0.03886 0.04632 NaN Leucine 0.06304 0.09552 0.03693 0.11272 0.04857 0.19966 0.11940 0.08910 0.06959 0.03825 0.05379 0.05651 0.02787 0.11952 0.01976 0.00145 0.10320 0.00558 0.02443 0.08523 0.02223 0.04313 0.02494 0.02795 0.03166 Lysine 0.09420 0.12706 0.14055 0.33744 0.19173 1.26353 0.55847 0.37601 0.36529 0.14225 0.25220 0.16159 0.02411 0.55957 0.22159 0.09005 0.18387 0.03979 0.08398 0.62420 0.26375 0.52970 0.13267 0.18383 0.17542 Malate 0.01792 0.01321 0.02043 0.02626 0.01904 0.02808 0.01681 0.01928 0.02271 0.01215 0.02544 0.01919 0.01043 0.02802 0.03240 0.01600 0.01608 0.01853 0.01564 0.01796 0.01427 0.01005 0.02107 0.01262 0.01405 Maltose 0.00381 0.00332 0.00438 0.00562 0.00434 0.02136 0.01115 0.00533 0.00781 0.00442 0.02176 0.00486 0.00202 0.00977 0.00457 0.00119 0.00578 NaN 0.00189 0.00283 0.00864 0.00417 0.00605 0.00170 0.00143 Mannose 0.18820 0.01372 0.01156 0.01726 0.05518 0.18629 0.10129 0.01241 0.01419 0.00618 0.06380 0.01939 0.03962 0.02250 0.07281 0.38374 0.01711 0.00664 0.00457 0.14495 0.01666 0.02168 0.09960 0.17854 0.07580 Mannose-6-phosphate 0.02265 NaN NaN NaN 0.00550 0.01006 0.00751 NaN NaN NaN 0.00655 0.00176 0.00574 0.00073 0.00793 0.00961 0.00123 0.00120 NaN 0.01740 0.00261 0.00194 0.01930 0.04041 0.04260 Methionine 0.04960 0.05835 0.04407 0.08797 0.04921 0.36564 0.14749 0.07444 0.07900 0.03470 0.08265 0.04089 0.02089 0.18231 0.05695 0.05027 0.09058 0.02589 0.03860 0.02179 0.01101 0.01184 0.00819 0.00708 0.01550 Methionine sulfoxide 0.00013 0.00030 0.00058 0.00136 0.00050 0.00238 0.00184 0.00189 0.00179 0.00095 0.00157 0.00224 0.00029 0.00192 0.00112 0.00488 0.00189 NaN 0.00087 0.00960 0.00466 0.01090 0.00259 0.00222 NaN MG(0:0/18:0) 0.02153 0.01026 0.01908 0.01334 0.00886 0.03826 0.03495 0.02420 0.01502 0.01161 0.00476 0.00718 0.00008 0.01182 0.00523 0.00234 0.00531 0.00605 0.01197 0.00873 0.00491 0.01278 0.01650 0.00426 0.01209 MG(18:0/0:0) 0.27956 0.15722 0.24460 0.10319 0.14107 0.05712 0.19473 0.21498 0.06062 0.06101 0.06366 0.06808 0.13760 0.07632 0.06181 0.04812 0.07892 0.13747 0.22586 0.16071 0.09061 0.22897 0.36059 0.11399 0.14574 myo-Inositol 0.00065 0.00224 0.00206 0.00407 0.00163 0.01859 0.00916 0.00512 0.00449 0.00024 0.00300 0.00187 NaN 0.00824 0.00375 0.00413 0.00437 0.00161 0.00124 0.00988 0.00316 0.00602 0.00674 0.00047 0.00188 n-Acetylornithine 0.00459 0.00620 0.00481 0.01036 0.00644 0.03888 0.01811 0.00996 0.01280 0.00525 0.00730 0.00526 0.00350 0.01663 0.00774 0.00728 0.00588 0.00171 0.00301 0.01621 0.01114 0.01607 0.00509 0.00663 0.00572 Nicotinamide 0.03075 0.02820 0.03326 0.04200 0.04038 0.04352 0.03150 0.02828 0.03369 0.02240 0.03750 0.03134 0.01502 0.03881 0.04545 0.01313 0.03363 0.01525 0.02915 0.02421 0.02043 0.01977 0.02028 0.01858 0.02553 N-Methylalanine 0.05784 0.04936 0.03140 0.06861 0.04730 0.05203 0.03458 0.03711 0.02865 0.03066 0.04868 0.03546 0.01761 0.03973 0.02122 0.01566 0.05235 0.02010 0.03289 0.01812 0.02239 0.01671 0.01862 0.01753 0.02544 Ornithine 0.00190 0.00132 0.00379 0.00427 0.00411 0.00935 0.00570 0.00446 0.00375 0.00204 0.00613 0.00502 0.00042 0.00563 0.00709 0.00104 0.00379 0.00006 0.00599 0.00116 0.00107 0.00232 0.00153 0.00104 NaN Pantothenic acid 0.00157 0.00135 0.00154 0.00221 0.00201 0.00289 0.00208 0.00230 0.00162 0.00197 0.00236 0.00150 0.00098 0.00168 0.00216 0.00170 0.00173 0.00198 0.00195 0.00161 0.00139 0.00121 0.00199 0.00126 0.00146 Phenylalanine 0.07522 0.12165 0.09171 0.24863 0.11806 0.84946 0.38558 0.22031 0.24407 0.07543 0.17610 0.11030 0.04123 0.39727 0.14963 0.16468 0.15342 0.03372 0.05686 0.52071 0.20448 0.36351 0.08207 0.13529 0.20071 Phosphate 0.51473 0.42873 0.52195 0.39694 0.55064 0.59943 0.61121 0.47636 0.50215 0.57298 0.69358 0.41301 0.27002 0.39985 0.54531 0.87599 0.43064 0.41987 0.48283 0.32560 0.38754 0.32898 0.42653 0.51593 0.39467 Phosphoenolpyruvate 0.00594 0.00460 0.00590 0.00894 0.00634 0.00523 0.00585 0.00488 0.00759 0.00340 0.00971 0.00649 0.00435 0.00725 0.00878 0.00750 0.00543 0.01055 0.00571 0.00763 0.00784 0.00369 0.00867 0.01058 0.00798 Phosphoric acid monomethyl ester 0.84275 0.49199 0.64703 0.68240 1.04519 1.03957 0.69581 0.58608 0.65349 0.45147 0.79341 0.57369 0.24548 0.65160 0.91734 1.15493 0.55599 0.64629 0.49582 0.43754 0.66352 0.49863 0.60086 0.59115 1.03500 p-Hydroxyphenylpyruvate 0.00020 0.00036 0.00042 0.00044 0.00043 0.00077 0.00036 0.00047 0.00055 0.00017 0.00021 0.00043 0.00033 0.00033 0.00028 0.00011 0.00049 0.00048 0.00049 0.00009 0.00006 NaN 0.00001 NaN 0.00064 Proline 0.09151 0.11221 0.08831 0.18753 0.11347 0.38127 0.21222 0.18103 0.16012 0.09349 0.15904 0.12594 0.03673 0.19877 0.10862 0.08773 0.12241 0.05919 0.07776 0.19205 0.09717 0.12632 0.08303 0.08349 0.09563 Pseudouridine 0.02791 0.01536 0.02307 0.03297 0.03021 0.03464 0.02005 0.01944 0.02511 0.01298 0.03136 0.01786 0.00749 0.01603 0.03094 NaN 0.02085 0.01422 0.02119 0.03641 0.04475 0.03687 0.04107 0.04259 0.05284 Putrescine 0.27310 0.11441 0.23224 0.10688 0.32114 0.45844 0.40270 0.16874 0.20377 0.14120 0.30369 0.12503 0.14198 0.17755 0.37283 0.61540 0.19992 0.14268 0.17909 0.32091 0.09332 0.08924 0.34782 0.15256 0.10882 Pyridoxine 0.00100 0.00075 0.00077 0.00051 0.00071 0.00094 0.00095 0.00058 0.00071 0.00056 0.00069 0.00061 0.00041 0.00115 0.00099 0.00020 0.00068 0.00061 0.00068 0.00005 0.00009 0.00013 0.00039 0.00009 0.00067 Pyroglutamate 0.08258 0.09221 0.10021 0.15767 0.08958 0.48501 0.22714 0.12908 0.17294 0.04705 0.09667 0.07400 0.04380 0.28242 0.15049 0.12518 0.09120 0.04424 0.03655 0.30865 0.17541 0.22293 0.12304 0.12703 0.16176 Pyruvic acid 0.01778 0.01087 0.01522 0.01473 0.02843 0.03121 0.02127 0.01462 0.01589 0.00270 0.01918 0.01417 0.01089 0.03325 0.02380 0.01216 0.01049 0.01375 0.01904 NaN NaN NaN NaN NaN NaN Ribitol 0.00194 0.00130 0.00097 0.00114 0.00104 0.00211 0.00238 0.00086 0.00128 0.00053 0.00098 0.00049 0.00074 0.00085 0.00102 0.00114 0.00074 0.00002 0.00066 0.00100 0.00080 0.00075 0.00089 0.00098 0.00115 Ribose 0.01701 0.00647 0.01285 0.01421 0.03021 0.01276 0.01046 0.00880 0.01777 0.00683 0.03897 0.01847 0.00532 0.00695 0.00844 0.01555 0.02100 0.00742 0.00786 0.01223 0.00577 0.00595 0.00700 0.00942 0.01935 Serine NaN NaN NaN NaN NaN 0.00535 NaN NaN NaN NaN NaN NaN NaN 0.00043 0.02293 NaN NaN NaN NaN 0.02301 0.39803 0.35453 0.09963 0.22944 0.37672 Sorbitol 0.00416 0.00036 0.00167 0.00052 0.00078 0.00253 0.00155 0.00093 0.00104 0.00067 0.00249 0.00060 0.00176 0.00296 0.00286 0.00187 0.00057 NaN 0.00045 0.00178 0.00433 0.00569 0.00325 0.00317 0.00067 Succinic acid 0.18196 0.14901 0.15170 0.18688 0.12130 0.39321 0.33152 0.11909 0.16140 0.09339 0.10620 0.09381 0.06308 0.27527 0.24909 0.06139 0.14306 0.06366 0.05686 0.13806 0.15672 0.18234 0.19093 0.07912 0.05992 Sucrose 0.02352 0.01052 0.05266 0.00449 0.02235 0.05000 0.02599 0.01934 0.01603 0.00584 0.03635 0.00714 0.01441 0.08228 0.02365 NaN 0.26457 NaN 0.23789 NaN 0.01097 0.00547 0.02760 NaN NaN Sulfate 0.00749 0.00512 0.01091 0.00703 0.00823 0.01285 0.01142 0.00699 0.01276 0.00549 0.00875 0.00574 0.00100 0.01107 0.01223 0.01488 0.00607 0.01144 0.00575 0.03192 0.02586 0.02551 0.02223 0.02266 0.02872 Threonic acid 0.00683 0.00385 0.00534 0.00488 0.00927 0.00683 0.00598 0.00572 0.00724 0.00477 0.00874 0.00679 0.00321 0.00565 0.00691 0.00145 0.00663 0.00201 0.00589 0.00214 0.00249 0.00176 0.00259 0.00293 0.00304 Threonine 0.21441 0.15497 0.11178 0.15570 0.10731 0.50005 0.22062 0.12442 0.15911 0.06634 0.13941 0.09685 0.07542 0.28908 0.13253 0.17628 0.26065 0.06642 0.08733 0.56360 0.09319 0.12484 0.06274 0.06322 0.07023 Thymine 0.01188 0.00963 0.01127 0.01473 0.01464 0.01256 0.01266 0.01239 0.01463 0.00908 0.01083 0.00865 0.00467 0.01056 0.01238 0.00536 0.00879 0.00967 0.01116 0.00509 0.00829 0.00731 0.01159 0.00619 0.00607 Trehalose 0.11756 0.14796 0.13620 0.23459 0.15458 0.78121 0.40021 0.19273 0.24831 0.11741 0.19704 0.13328 0.06327 0.34975 0.14303 0.01355 0.13446 0.00502 0.05691 0.06594 0.05132 0.09200 0.01935 0.02882 0.07923 Tryptophan 0.00250 0.00110 0.00220 0.00593 0.00262 0.01307 0.00722 0.00658 0.00427 0.00166 0.00554 0.00382 0.00091 0.00554 0.00358 NaN 0.00377 0.00094 0.00274 0.00471 0.00319 0.00405 0.00102 0.00135 0.00237 Tyrosine 0.08561 0.09889 0.11663 0.27920 0.13907 0.77904 0.37881 0.25787 0.26065 0.10477 0.21771 0.14466 0.06097 0.36729 0.19000 0.13551 0.13499 0.05499 0.09078 0.49788 0.16303 0.30254 0.09017 0.11929 0.14173 Uracil 0.10105 0.09947 0.11494 0.15991 0.15253 0.20004 0.14247 0.10591 0.10529 0.06721 0.11207 0.08923 0.04298 0.13698 0.14793 0.07185 0.11379 0.04887 0.10272 0.06338 0.09481 0.10040 0.06649 0.06232 0.07919 Urea 0.04803 0.02334 0.03725 0.06005 0.17691 0.18843 0.13199 0.08634 0.20549 0.05779 0.09147 0.08748 0.02479 0.12840 0.32031 0.00513 0.04799 0.00121 0.17755 0.01095 0.02258 0.02660 0.01050 0.01412 0.00743 Uridine 0.00183 0.00137 0.00205 0.00234 0.00325 0.00232 0.00156 0.00134 0.00102 0.00131 0.00177 0.00149 0.00126 0.00209 0.00136 0.00306 0.00206 0.00191 0.00262 0.00220 0.00333 0.00274 0.00282 0.00342 0.00095 Valine 0.43741 0.43220 0.26277 0.30227 0.19241 1.39862 0.58426 0.25415 0.51553 0.19182 0.12811 0.08920 0.15574 0.90971 0.34979 0.60944 0.32629 0.09803 0.05357 1.60739 1.03511 1.36476 0.58541 0.78388 1.02104 Xylitol 0.00125 0.00036 0.00090 0.00121 0.00116 0.00217 0.00208 0.00083 0.00137 0.00243 0.00187 0.00117 0.00027 0.00235 0.00232 0.00116 0.00063 0.00054 0.00159 0.00145 0.00158 0.00131 0.00091 0.00129 0.00088 γ-Aminobutyric acid 0.01286 0.01209 0.01202 0.01314 0.01170 0.02018 0.01338 0.01208 0.01583 0.01454 0.01130 0.00929 0.00772 0.01616 0.01446 0.01114 0.01082 0.00745 0.00859 0.01379 0.02713 0.02629 0.04100 0.03063 0.02891 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Canonical SMILES ClassyFire Kingdom ClassyFire Superclass ClassyFire Class ClassyFire Subclass Level of confidence in the annotation presence in GEM KEGG COMPOUND ID Feature@RT GC-MS RT %Error GC-MS Lib 2,3-Dihydroxyisovaleric acid CC(C)(C(C(=O)O)O)O Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Alpha hydroxy acids and derivatives L1 present in GEM C04272 131.0887@11.5 -0.52 FiehnLib exact mass PCDL 2,6-diaminopimelic acid C(CC(C(=O)O)N)CC(C(=O)O)N Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides and analogues L1 present in GEM C00666 200.1101@16.9 -0.71 FiehnLib exact mass PCDL 2-Ketoisocaproic acid CC(C)CC(=O)C(=O)O Organic compounds Organic acids and derivatives Keto acids and derivatives Short-chain keto acids and derivatives L1 present in GEM C00233 200.1101@8.99 -1.96 FiehnLib exact mass PCDL 3-Methyl-2-oxovalerate CCC(C)C(=O)C(=O)O Organic compounds Organic acids and derivatives Keto acids and derivatives Short-chain keto acids and derivatives L1 present in GEM C00671 200.1101@8.79 -0.57 FiehnLib exact mass PCDL 3-Phosphoglycerate C(C(C(=O)O)O)OP(=O)(O)O Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates L1 present in GEM C00197 357.1144@16.36 -0.85 FiehnLib exact mass PCDL Adenine C1=NC2=NC=NC(=C2N1)N Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives L1 present in GEM C00147 135.0544@7.53 // 264.1096@17.03 -0.12 In-house GC-MS Exact mass library Adenosine C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N Organic compounds Nucleosides, nucleotides and analogues Purine nucleosides NaN L1 present in GEM C00212 267.0968@9.02 // 230.1153@23.81 -0.08 FiehnLib exact mass PCDL Alanine CC(C(=O)O)N Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides and analogues L1 present in GEM C00041 89.0479@8.49 // 190.1078@7.44 0.40 In-house GC-MS Exact mass library Allo-Threonine CC(C(C(=O)O)N)O Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides and analogues L1 present in GEM C05519 117.073@11.45, 120.0655@9.4 -0.69 FiehnLib exact mass PCDL alpha-Ketoglutarate O=C(O)C(=O)CCC(=O)O Organic compounds Organic acids and derivatives Keto acids and derivatives Gamma-keto acids and derivatives L1 present in GEM C00026 198.0581@13.75 -0.65 FiehnLib exact mass PCDL Aspartate C(C(C(=O)O)N)C(=O)O Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides and analogues L1 present in GEM C00049 133.0374@9.92 // 160.0788@11.88, 232.1191@13.09 0 and -0.23 In-house GC-MS Exact mass library Cadaverine C(CCN)CCN Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines L1 novel C01672 174.1134@16.75 -0.42 FiehnLib exact mass PCDL Cyclo(Leu-Pro) CC(C)CC1C(=O)N2CCCC2C(=O)N1 Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides and analogues L1 novel NaN 226.1132@16.92 -0.35 FiehnLib exact mass PCDL Cysteine C(C(C(=O)O)N)S Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides and analogues L1 present in GEM C00097 220.1006@13.54 -0.29 FiehnLib exact mass PCDL Cytosine C1=C(NC(=O)N=C1)N Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives L1 novel C00380 254.1139@13.13 -0.98 FiehnLib exact mass PCDL D-Ala-D-Ala CC(C(=O)NC(C)C(=O)O)N Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides and analogues L1 present in GEM C00993 116.089@14.06 -0.64 FiehnLib exact mass PCDL Eryhtritol C(C(C(CO)O)O)O Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates L1 novel C00503 217.1075@12.95 0.04 In-house GC-MS Exact mass library Ethanolamine C(CO)N Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines L1 present in GEM C00189 102.0734@6.43, 175.1146@9.78 0.94 and 0.20 In-house GC-MS Exact mass library Fructose C1C(C(C(C(O1)(CO)O)O)O)O Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates L1 present in GEM C00095 217.1075@17.07, 217.1075@17.16 0 and 0 In-house GC-MS Exact mass library Fumaric acid C(=CC(=O)O)C(=O)O Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives L1 present in GEM C00122 245.066@10.9 -0.64 FiehnLib exact mass PCDL Gluconic acid C(C(C(C(C(C(=O)O)O)O)O)O)O Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives L1 present in GEM C00257 333.1368@18.38 -0.22 FiehnLib exact mass PCDL Glucose C(C1C(C(C(C(O1)O)O)O)O)O Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates L1 present in GEM C00031 319.1569@17.33, 319.1569@17.53 0 and -0.06 In-house GC-MS Exact mass library Glucose-6-phosphate C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates L1 present in GEM C00668 387.1443@21.31 -0.84 In-house GC-MS Exact mass library Glutamic acid C(CC(=O)O)C(C(=O)O)N Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides and analogues L1 present in GEM C00025 147.0532@9.63 // 84.0443@13.24, 247.1355@14.28 -0.3 and 0.14 In-house GC-MS Exact mass library Glyceric acid C(C(C(=O)O)O)O Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates L1 present in GEM C00258 189.0769@10.62 -0.28 In-house GC-MS Exact mass library Glycerol-1-phosphate C(C(COP(=O)(O)O)O)O Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphates L1 present in GEM C00623 357.1133@15.88 -0.63 FiehnLib exact mass PCDL Glycerol-2-phosphate C(C(CO)OP(=O)(O)O)O Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphates L1 present in GEM C02979 243.0632@15.49 -1.21 FiehnLib exact mass PCDL Glycine C(C(=O)O)N Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides and analogues L1 present in GEM C00037 75.0326@8.03 // 248.1317@10.33 -1.14 FiehnLib exact mass PCDL Guanine C1=NC2=C(N1)C(=O)NC(=N2)N Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives L1 present in GEM C00242 352.1473@19.52 -0.56 FiehnLib exact mass PCDL Heptanoic acid CCCCCCC(=O)O Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates L1 present in GEM (as Lipid Class) C17714 187.1147@8.39 -1.87 FiehnLib nominal mass PCDL Homoserine C(CO)C(C(=O)O)N Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides and analogues L1 present in GEM C00263 218.1391@12.21 -1.21 FiehnLib exact mass PCDL Isoleucine CCC(C)C(C(=O)O)N Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides and analogues L1 present in GEM C00407 131.0946@9.27 // 86.0964@8.53, 159.1379@10.14 -1.27 and -0.59 In-house GC-MS Exact mass library Lactic acid CC(C(=O)O)O Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Alpha hydroxy acids and derivatives L1 present in GEM C00186 191.0918@6.82 -0.44 FiehnLib exact mass PCDL Leucine CC(C)CC(C(=O)O)N Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides and analogues L1 present in GEM C00123 131.0946@9.27 //86.0965@8.23, 159.1379@9.85 -0.60 and 0.10 In-house GC-MS Exact mass library Lysine C(CCN)CC(C(=O)O)N Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides and analogues L1 present in GEM C00047 146.1059@7.03 // 156.1209@17.602 -0.40 FiehnLib exact mass PCDL Malate C(C(C(=O)O)O)C(=O)O Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Beta hydroxy acids and derivatives L1 present in GEM C00149 233.103@12.69 -0.70 FiehnLib exact mass PCDL Maltose C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates L1 present in GEM C00208 361.1687@24.59, 361.1687@24.79 -0.04 and -0.04 In-house GC-MS Exact mass library Mannose C(C1C(C(C(C(O1)O)O)O)O)O Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates L1 novel C00159 319.1569@17.21, 319.1569@17.38 -0.05 and 0 In-house GC-MS Exact mass library Mannose-6-phosphate CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO Organic compounds Lipids and lipid-like molecules Glycerolipids Monoradylglycerols L1 present in GEM C00275 387.1443@21.17 -0.70 In-house GC-MS Exact mass library Methionine CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O Organic compounds Lipids and lipid-like molecules Glycerolipids Monoradylglycerols L1 present in GEM C00073 149.0517@9.52 // 104.053@11.74, 176.0924@13.08 -0.76 and -0.83 FiehnLib exact mass PCDL Methionine sulfoxide C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates L1 present in GEM C02989 128.089@16.16 -0.43 FiehnLib exact mass PCDL MG(0:0/18:0) CSCCC(C(=O)O)N Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides and analogues L1 present in GEM (as Lipid Class) C02112 218.1151@24.63 -0.65 FiehnLib exact mass PCDL MG(18:0/0:0) CS(=O)CCC(C(=O)O)N Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides and analogues L1 present in GEM (as Lipid Class) C01885 400.3316@24.88 -0.20 FiehnLib exact mass PCDL myo-Inositol C1(C(C(C(C(C1O)O)O)O)O)O Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols L1 present in GEM C00137 305.1432@19.26 0.05 In-house GC-MS Exact mass library n-Acetylornithine CC(=O)NC(CCCN)C(=O)O Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides and analogues L1 present in GEM C00437 130.0499@14.95 -0.11 FiehnLib exact mass PCDL Nicotinamide C1=CC(=CN=C1)C(=O)N Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives L1 present in GEM C00153 179.0635@12.64 -1.02 FiehnLib exact mass PCDL N-Methylalanine CC(C(=O)O)NC Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides and analogues L1 novel C02721 130.1047@8.43 0.00 FiehnLib exact mass PCDL Ornithine C(CC(C(=O)O)N)CN Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides and analogues L1 present in GEM C00077 174.1135@16.52 -0.18 FiehnLib exact mass PCDL Pantothenic acid CC(C)(CO)C(C(=O)NCCC(=O)O)O Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides and analogues L1 present in GEM C00864 291.1317@18.28 -0.27 FiehnLib exact mass PCDL Phenylalanine C1=CC=C(C=C1)CC(C(=O)O)N Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides and analogues L1 present in GEM C00079 165.0803@9.68 // 218.1027@13.48 -0.74 FiehnLib exact mass PCDL Phosphate OP(=O)(O)O Inorganic compounds Homogeneous non-metal compounds Non-metal oxoanionic compounds Non-metal phosphates L1 present in GEM C00009 302.0716@9.82 -1.50 FiehnLib exact mass PCDL Phosphoenolpyruvate C=C(C(=O)O)OP(=O)(O)O Organic compounds Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters L1 present in GEM C00074 369.0769@14.03 -1.06 FiehnLib exact mass PCDL Phosphoric acid monomethyl ester COP(=O)(O)O Organic compounds Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters L2 present in GEM C00009 241.049@8.48 -4.50 NIST Library p-Hydroxyphenylpyruvate C1=CC(=CC=C1CC(=O)C(=O)O)O Organic compounds Benzenoids Benzene and substituted derivatives Phenylpyruvic acid derivatives L1 present in GEM C01179 190.0683@17.42 -0.46 FiehnLib exact mass PCDL Proline C1CC(NC1)C(=O)O Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides and analogues L1 present in GEM C00148 115.0637@9.57 // 103.0211@8.57, 143.1064@10.21 0.35 and 0.49 In-house GC-MS Exact mass library Pseudouridine C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)COP(=O)(O)O)O)O Organic compounds Organic acids and derivatives Organooxygen compounds Carbohydrates and carbohydrate conjugates L2 novel C02067 217.108@21.39 4.55 NIST Library Putrescine C(CCN)CN Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines L1 present in GEM C00134 174.1132@15.68 -0.38 FiehnLib exact mass PCDL Pyridoxine CC1=NC=C(C(=C1O)CO)CO Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridoxines L1 present in GEM C00314 280.1183@17.31 -0.40 FiehnLib exact mass PCDL Pyroglutamate C1CC(=O)NC1C(=O)O Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides and analogues L1 present in GEM C01879 174.1128@18.17, 230.1027@13.11 -0.53 FiehnLib exact mass PCDL Pyruvic acid CC(=O)C(=O)O Organic compounds Organic acids and derivatives Keto acids and derivatives Alpha-keto acids and derivatives L1 present in GEM C00022 174.0581@6.65 -3.62 FiehnLib exact mass PCDL Ribitol C(C(C(C(CO)O)O)O)O Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates L1 novel C00474 217.1075@15.51 0.00 In-house GC-MS Exact mass library Ribose C1C(C(C(C(O1)O)O)O)O Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates L1 present in GEM C00121 103.0574@14.95 -0.47 FiehnLib exact mass PCDL Serine C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O Organic compounds Nucleosides, nucleotides and analogues 5'-deoxyribonucleosides 5'-deoxy-5'-thionucleosides L1 present in GEM C00065 105.0429@9.06 // 132.0839@9.46, 204.1234@11.04 -1.56 and -0.09 In-house GC-MS Exact mass library Sorbitol C(C(C(=O)O)N)O Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides and analogues L1 novel C00794 319.1576@17.75 0.01 In-house GC-MS Exact mass library Succinic acid C(CSCC1C(C(C(O1)O)O)O)C(C(=O)O)N Organic compounds Organic acids and derivatives Organooxygen compounds Carbohydrates and carbohydrate conjugates L1 present in GEM C00042 247,0816@10,41 -0.95 FiehnLib exact mass PCDL Sucrose C(CC(=O)O)C(=O)O Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives L1 novel C00089 361.1687@23.83 0.00 In-house GC-MS Exact mass library Sulfate [O-]S(=O)(=O)[O-] Inorganic compounds Homogeneous non-metal compounds Non-metal oxoanionic compounds Non-metal sulfates L2 present in GEM C00059 227.0223@8.26 3.51 NIST Library Threonic acid C(C(C(C(=O)O)O)O)O Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates L2 novel C01620 245.1023@13.38 - - Threonine CC(C(C(=O)O)N)O Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides and analogues L1 present in GEM C00188 130.0684@10.15, 219.1104@11.42 -0.59 and 0.79 In-house GC-MS Exact mass library Thymine CC1=CNC(=O)NC1=O Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives L1 novel C00178 255.0981@11.56 -0.86 FiehnLib exact mass PCDL Trehalose C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates L1 novel C01083 361.1687@24.63 -0.04 In-house GC-MS Exact mass library Tryptophan C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives L1 present in GEM C00078 204.09@9.67 // 202.1044@20.38 -0.34 FiehnLib exact mass PCDL Tyrosine C1=CC(=CC=C1CC(C(=O)O)N)O Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides and analogues L1 present in GEM C00082 181.0737@9.9 // 218.1027@17.76 0.11 In-house GC-MS Exact mass library Uracil C1=CNC(=O)NC1=O Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives L1 present in GEM C00106 241.0823@10.73 -0.46 FiehnLib exact mass PCDL Urea C(=O)(N)N Organic compounds Organic acids and derivatives Organic carbonic acids and derivatives Ureas L1 present in GEM C00086 189.0879@9.44 -0.11 FiehnLib exact mass PCDL Uridine C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O Organic compounds Nucleosides, nucleotides and analogues Pyrimidine nucleosides NaN L1 present in GEM C00299 217.1075@22.34 -0.49 FiehnLib exact mass PCDL Valine CC(C)C(C(=O)O)N Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides and analogues L1 present in GEM C00183 117.0792@9.08 // 72.0807@7.25, 218.1027@9.04 -0.14 and 0.56 In-house GC-MS Exact mass library Xylitol C(C(C(C(CO)O)O)O)O Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates L1 novel C00379 217.1075@15.3 0.07 In-house GC-MS Exact mass library γ-Aminobutyric acid C(CC(=O)O)CN Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides and analogues L1 novel C00334 304.1577@13.24 0.08 In-house GC-MS Exact mass library METABOLITES_END #END