#METABOLOMICS WORKBENCH Lu_Group_20210907_071320 DATATRACK_ID:2827 STUDY_ID:ST001938 ANALYSIS_ID:AN003152 PROJECT_ID:PR001227 VERSION 1 CREATED_ON October 12, 2021, 6:37 pm #PROJECT PR:PROJECT_TITLE Metabolomics characterized concentration-dependent metabolic influence of PR:PROJECT_TITLE magnesium on biofilm formation in Escherichia coli PR:PROJECT_TYPE Targeted MS quantitative analysis PR:PROJECT_SUMMARY Metabolomics characterized concentration-dependent metabolic influence of PR:PROJECT_SUMMARY magnesium on biofilm formation in Escherichia coli PR:INSTITUTE Shanghai Center for Systems Biomedicine, Shanghai Jiaotong University PR:DEPARTMENT Shanghai Center for Systems Biomedicine PR:LABORATORY Lu Group PR:LAST_NAME Lu PR:FIRST_NAME Haitao PR:ADDRESS 800 Dongchuan RD. Minhang District, Shanghai, Shanghai, 200240, China PR:EMAIL haitao_lu@sjtu.edu.cn PR:PHONE 15221478139 #STUDY ST:STUDY_TITLE Metabolomics characterized concentration-dependent metabolic influence of ST:STUDY_TITLE magnesium on biofilm formation in Escherichia coli (Part1) ST:STUDY_SUMMARY Biofilms are broadly formed by a diversity of microorganisms that enable them to ST:STUDY_SUMMARY adapt stressful environments. Biofilms often impose harmful influences in many ST:STUDY_SUMMARY niches, as they can cause food contamination, antibiotics resistance, and ST:STUDY_SUMMARY environmental issues. However, eradicating biofilms remains difficult since the ST:STUDY_SUMMARY formation mechanism of biofilms are still incompletely clarified. In this study, ST:STUDY_SUMMARY we aimed at exploring the regulatory role of magnesium (Mg2+) on biofilm ST:STUDY_SUMMARY formation in Escherichia coli (E. coli) using phenotype visualization combined ST:STUDY_SUMMARY with targeted metabolomics method. We found that Mg2+ could exert significant ST:STUDY_SUMMARY influence on biofilm formation in a concentration-dependent manner by regulating ST:STUDY_SUMMARY phenotypic morphology and triggering metabolic modifications of biofilm. ST:STUDY_SUMMARY Phenotypic imaging revealed that increasing concentration of Mg2+ gradually ST:STUDY_SUMMARY inhibited biofilm formation, Mg2+ was observed to restore the microstructure of ST:STUDY_SUMMARY E. coli strain in biofilms to that in the relevant planktonic cells. In ST:STUDY_SUMMARY addition, our metabolomics analysis characterized 20 differential metabolites ST:STUDY_SUMMARY and associated 2 metabolic pathways including nucleotide metabolism and amino ST:STUDY_SUMMARY acid metabolism that were notably modified during biofilm formation under the ST:STUDY_SUMMARY treatments of different concentrations of Mg2+. Altogether, our work provides a ST:STUDY_SUMMARY novel insight into the influence of Mg2+ on biofilm formation at a metabolic ST:STUDY_SUMMARY level, which are implicated in the novel solution to disturb biofilm formation ST:STUDY_SUMMARY through the regulation of Mg2+ and functional metabolite interaction, then ST:STUDY_SUMMARY biofilms associated harmful impacts in different niches could be well tangled ST:STUDY_SUMMARY accordingly. ST:INSTITUTE Shanghai Center for Systems Biomedicine, Shanghai Jiaotong University ST:DEPARTMENT Shanghai Center for Systems Biomedicine ST:LABORATORY Lu Group ST:LAST_NAME Lu ST:FIRST_NAME Haitao ST:ADDRESS 800 Dongchuan RD. Minhang District, Shanghai, Shanghai, 200240, China ST:EMAIL haitao_lu@sjtu.edu.cn ST:PHONE 15221478139 #SUBJECT SU:SUBJECT_TYPE Bacteria SU:SUBJECT_SPECIES Escherichia coli SU:TAXONOMY_ID 562 #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 - 20210306-4-C-1 Concentration of MgSO4(w/v):0.01% RAW_FILE_NAME=20210306-4-C-1 SUBJECT_SAMPLE_FACTORS - 20210306-4-C-2 Concentration of MgSO4(w/v):0.01% RAW_FILE_NAME=20210306-4-C-2 SUBJECT_SAMPLE_FACTORS - 20210306-4-C-4 Concentration of MgSO4(w/v):0.01% RAW_FILE_NAME=20210306-4-C-4 SUBJECT_SAMPLE_FACTORS - 20210306-4-C-5 Concentration of MgSO4(w/v):0.01% RAW_FILE_NAME=20210306-4-C-5 SUBJECT_SAMPLE_FACTORS - 20210306-4-C-6 Concentration of MgSO4(w/v):0.01% RAW_FILE_NAME=20210306-4-C-6 SUBJECT_SAMPLE_FACTORS - 20210306-4-30-1 Concentration of MgSO4(w/v):0.15% RAW_FILE_NAME=20210306-4-30-1 SUBJECT_SAMPLE_FACTORS - 20210306-4-30-2 Concentration of MgSO4(w/v):0.15% RAW_FILE_NAME=20210306-4-30-2 SUBJECT_SAMPLE_FACTORS - 20210306-4-30-4 Concentration of MgSO4(w/v):0.15% RAW_FILE_NAME=20210306-4-30-4 SUBJECT_SAMPLE_FACTORS - 20210306-4-30-5 Concentration of MgSO4(w/v):0.15% RAW_FILE_NAME=20210306-4-30-5 SUBJECT_SAMPLE_FACTORS - 20210306-4-30-6 Concentration of MgSO4(w/v):0.15% RAW_FILE_NAME=20210306-4-30-6 SUBJECT_SAMPLE_FACTORS - 20210306-4-50-1 Concentration of MgSO4(w/v):0.25% RAW_FILE_NAME=20210306-4-50-1 SUBJECT_SAMPLE_FACTORS - 20210306-4-50-2 Concentration of MgSO4(w/v):0.25% RAW_FILE_NAME=20210306-4-50-2 SUBJECT_SAMPLE_FACTORS - 20210306-4-50-3 Concentration of MgSO4(w/v):0.25% RAW_FILE_NAME=20210306-4-50-3 SUBJECT_SAMPLE_FACTORS - 20210306-4-50-4 Concentration of MgSO4(w/v):0.25% RAW_FILE_NAME=20210306-4-50-4 SUBJECT_SAMPLE_FACTORS - 20210306-4-50-5 Concentration of MgSO4(w/v):0.25% RAW_FILE_NAME=20210306-4-50-5 SUBJECT_SAMPLE_FACTORS - 20210306-4-50-6 Concentration of MgSO4(w/v):0.25% RAW_FILE_NAME=20210306-4-50-6 SUBJECT_SAMPLE_FACTORS - 20210306-4-80-1 Concentration of MgSO4(w/v):0.40% RAW_FILE_NAME=20210306-4-80-1 SUBJECT_SAMPLE_FACTORS - 20210306-4-80-2 Concentration of MgSO4(w/v):0.40% RAW_FILE_NAME=20210306-4-80-2 SUBJECT_SAMPLE_FACTORS - 20210306-4-80-3 Concentration of MgSO4(w/v):0.40% RAW_FILE_NAME=20210306-4-80-3 SUBJECT_SAMPLE_FACTORS - 20210306-4-80-4 Concentration of MgSO4(w/v):0.40% RAW_FILE_NAME=20210306-4-80-4 SUBJECT_SAMPLE_FACTORS - 20210306-4-80-5 Concentration of MgSO4(w/v):0.40% RAW_FILE_NAME=20210306-4-80-5 SUBJECT_SAMPLE_FACTORS - 20210306-4-80-6 Concentration of MgSO4(w/v):0.40% RAW_FILE_NAME=20210306-4-80-6 SUBJECT_SAMPLE_FACTORS - 20210306-4-100-1 Concentration of MgSO4(w/v):0.50% RAW_FILE_NAME=20210306-4-100-1 SUBJECT_SAMPLE_FACTORS - 20210306-4-100-2 Concentration of MgSO4(w/v):0.50% RAW_FILE_NAME=20210306-4-100-2 SUBJECT_SAMPLE_FACTORS - 20210306-4-100-3 Concentration of MgSO4(w/v):0.50% RAW_FILE_NAME=20210306-4-100-3 SUBJECT_SAMPLE_FACTORS - 20210306-4-100-4 Concentration of MgSO4(w/v):0.50% RAW_FILE_NAME=20210306-4-100-4 SUBJECT_SAMPLE_FACTORS - 20210306-4-100-5 Concentration of MgSO4(w/v):0.50% RAW_FILE_NAME=20210306-4-100-5 SUBJECT_SAMPLE_FACTORS - 20210306-4-100-6 Concentration of MgSO4(w/v):0.50% RAW_FILE_NAME=20210306-4-100-6 #COLLECTION CO:COLLECTION_SUMMARY After 72 hours of culture, the planktonic cells were isolated, and the biofilms CO:COLLECTION_SUMMARY were washed with PBS solvent for three times. Then, planktonic cells and biofilm CO:COLLECTION_SUMMARY solutions were centrifuged at 2000 rpm and 4°C for 15 minutes, to collect the CO:COLLECTION_SUMMARY strain pellets. CO:SAMPLE_TYPE Biofilm #TREATMENT TR:TREATMENT_SUMMARY Colony-forming antigen (CFA) medium (1% casamino acids, 0.15% yeast extract, TR:TREATMENT_SUMMARY 0.005% magnesium sulfate, and 0.0005% manganese chloride) was used to form TR:TREATMENT_SUMMARY biofilms. The E. coli strain was incubated in LB-agar plate for 12 hours, one TR:TREATMENT_SUMMARY colony was isolated to LB broth for further 4 hours incubation, then diluted the TR:TREATMENT_SUMMARY solution into CFA medium at a ratio of 1:1000 and the cultures were incubated TR:TREATMENT_SUMMARY for another 72 h at 30°C to form mature biofilms. To test the influence of TR:TREATMENT_SUMMARY MgSO4 on biofilm formation, the purified compound of MgSO4 was added to the CFA TR:TREATMENT_SUMMARY medium at different concentrations for the preparation of treated culture TR:TREATMENT_SUMMARY medium; The left cultural procedures were kept as the same as the protocol TR:TREATMENT_SUMMARY listed above. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Each pellet sample was mixed with 2 mL of 80% ice-cold methanol, and the mixed SP:SAMPLEPREP_SUMMARY solution was homogenized on ice for 2 minutes and repeated the same procedure SP:SAMPLEPREP_SUMMARY for three times. Next, the collected samples were centrifuged at 12000 rpm and SP:SAMPLEPREP_SUMMARY 4°C for 15 minutes, to collect the supernatants. The supernatants were further SP:SAMPLEPREP_SUMMARY mixed with 800 μL of ice-cold acetonitrile for 20 minutes before further SP:SAMPLEPREP_SUMMARY centrifuge at 12000 rpm and 4°C for 15 minutes. At last, the isolated SP:SAMPLEPREP_SUMMARY supernatants were gone through a 0.22 μm filter membrane (nylon) before the SP:SAMPLEPREP_SUMMARY lyophilization. The lyophilized samples were stored at -80°C for metabolomics SP:SAMPLEPREP_SUMMARY analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY The chromatographic separation of biological samples was implemented on a Waters CH:CHROMATOGRAPHY_SUMMARY ACQUITY UPLC HSS T3 column (2.1×100 mm, 1.8 μm) with an optimized CH:CHROMATOGRAPHY_SUMMARY gradient-elution program (mobile phase A and B were 0.1% formic acid in water CH:CHROMATOGRAPHY_SUMMARY and acetonitrile (v/v)): 0-2 minutes, 98% A; 2-10 minutes, 98%-65% A; 10-12 CH:CHROMATOGRAPHY_SUMMARY minutes, 65%-20% A; 12-14 minutes, 20%-2% A; 14-30 minutes, 2% A. The column CH:CHROMATOGRAPHY_SUMMARY temperature was at 40°C and the flow rate was set at 0.3 mL/ minutes. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 1290 Infinity CH:COLUMN_NAME Waters Acquity BEH HSS T3 (100 x 2.1mm, 1.8um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6495 QQQ MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Agilent MassHunter Workstation Data Acquisition Agilent MassHunter MS:MS_COMMENTS QualitativeAnalysis B.07.00 Agilent MassHunter Quantitative Analysis (for QQQ) #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS - MS_METABOLITE_DATA_START Samples 20210306-4-C-1 20210306-4-C-2 20210306-4-C-4 20210306-4-C-5 20210306-4-C-6 20210306-4-30-1 20210306-4-30-2 20210306-4-30-4 20210306-4-30-5 20210306-4-30-6 20210306-4-50-1 20210306-4-50-2 20210306-4-50-3 20210306-4-50-4 20210306-4-50-5 20210306-4-50-6 20210306-4-80-1 20210306-4-80-2 20210306-4-80-3 20210306-4-80-4 20210306-4-80-5 20210306-4-80-6 20210306-4-100-1 20210306-4-100-2 20210306-4-100-3 20210306-4-100-4 20210306-4-100-5 20210306-4-100-6 Factors Concentration of MgSO4(w/v):0.01% Concentration of MgSO4(w/v):0.01% Concentration of MgSO4(w/v):0.01% Concentration of MgSO4(w/v):0.01% Concentration of MgSO4(w/v):0.01% Concentration of MgSO4(w/v):0.15% Concentration of MgSO4(w/v):0.15% Concentration of MgSO4(w/v):0.15% Concentration of MgSO4(w/v):0.15% Concentration of MgSO4(w/v):0.15% Concentration of MgSO4(w/v):0.25% Concentration of MgSO4(w/v):0.25% Concentration of MgSO4(w/v):0.25% Concentration of MgSO4(w/v):0.25% Concentration of MgSO4(w/v):0.25% Concentration of MgSO4(w/v):0.25% Concentration of MgSO4(w/v):0.40% Concentration of MgSO4(w/v):0.40% Concentration of MgSO4(w/v):0.40% Concentration of MgSO4(w/v):0.40% Concentration of MgSO4(w/v):0.40% Concentration of MgSO4(w/v):0.40% Concentration of MgSO4(w/v):0.50% Concentration of MgSO4(w/v):0.50% Concentration of MgSO4(w/v):0.50% Concentration of MgSO4(w/v):0.50% Concentration of MgSO4(w/v):0.50% Concentration of MgSO4(w/v):0.50% 2,4-Diaminobutyric acid 459.7057356 1159.28425 113.1626714 598.8182051 633.2980422 424.612931 689.8318021 522.4252651 550.0246672 974.3931072 256.9013014 642.7258118 521.3036607 450.9684367 912.8305657 233.2049046 179.3819306 210.6756051 491.3612244 207.1729587 150.0158823 235.2539136 110.9997771 228.950536 340.7532305 279.2650101 426.6707779 523.6872669 Isoleucine 452155.4626 567168.8765 729129.4051 1017323.871 825082.0552 557358.7786 482807.526 579313.6855 639745.7208 919826.6832 347876.1281 565232.1854 421139.3382 388282.9634 535707.9467 394987.9559 463165.0088 629950.943 825344.9485 551015.1343 540609.2132 486272.9361 538774.67 571457.7871 771420.9853 602789.1095 707103.7731 586384.9152 Acetylcholine 59.83154245 78.64855072 74.16475099 78.3349278 76.53059744 60.01440088 46.69735639 42.21202105 48.90606645 65.94590945 37.24168626 43.43564217 36.3875526 45.07743064 37.59018471 33.6423902 28.47727256 32.88138381 43.44565731 27.20821754 24.73544319 21.77365214 38.11028872 26.62793306 50.01029616 33.18840813 42.87602206 34.1673299 L-Norleucine 249589.6079 324734.777 384651.3895 542494.3449 455082.8802 310260.2524 281593.3828 325497.002 374896.3997 519811.1077 192871.7453 321939.8623 238179.6909 239276.7977 335822.8998 215114.8416 271564.3462 362811.1933 486218.9851 337272.3263 306085.8306 264903.1835 275981.0651 287105.7738 406707.9095 296955.5244 380436.7968 339887.4146 L-Citrulline 111.9711597 85.35189816 302.6283764 375.7799917 291.3918727 386.4912341 242.1535324 420.8240548 491.4385357 386.0449213 282.52561 316.6137004 234.0722513 337.4488729 407.9807899 148.1333784 462.3734935 232.0017204 667.1084227 502.4270354 401.797633 466.0118693 296.9253168 492.5416929 201.4167053 544.0005416 618.2422794 308.5920421 Normetanephrine 2324.557809 4346.143822 2243.844553 3046.804886 3456.397613 1627.654287 2894.231094 2384.816652 2156.587176 5158.931371 809.4694749 3315.445022 3082.632459 2622.870313 4231.569636 1358.512209 1189.411416 4355.81248 3742.254161 2968.425558 2531.396637 2147.594069 1038.503541 2061.632596 2309.352547 2442.86335 2117.873392 2704.640633 Nicotinic acid 1140.159439 1392.783264 1623.037733 2560.788665 1975.877035 1438.50727 894.6408 1049.33117 1082.765405 1850.623666 769.8933002 1143.438743 1093.679843 989.9805675 1019.242933 586.1191107 449.1978665 428.5489294 563.7850457 584.5890431 543.498333 543.1816831 385.0457717 480.0159475 485.2035532 594.5152368 982.6241132 761.2316651 N-Acetyl-L-methionine 66.03450984 96.54259517 135.6284988 263.2515149 227.401035 116.3709446 109.0816424 158.2179515 216.5082741 197.9410972 49.09212862 140.3689654 85.1751791 80.26168216 144.180728 58.73585958 101.9635677 101.1841576 158.9296239 94.28121153 82.33412213 92.93481902 75.38597891 144.5286564 78.68349934 111.5145213 158.3567559 80.75634527 Guanidineacetic acid 21141.44129 32479.76092 41959.0697 60169.26825 40256.879 21990.02983 15729.18418 19368.85552 24227.13547 33689.70086 15000.78014 16378.24738 13452.79051 13439.95476 18328.55767 16132.14042 18839.44186 22285.75947 21452.43673 16260.36587 15582.98093 15174.6937 18480.24477 14102.65238 25526.40432 14279.58386 20427.56146 17820.98762 Pyridoxal 71.65110417 63.33030396 142.587817 174.1352129 105.8922439 57.57513154 45.34190184 69.62799057 96.58548855 83.68745748 33.25141412 59.75096178 43.83701919 41.75854904 64.56793367 31.2610601 49.44593093 93.42337265 117.1462943 90.94222629 92.42477469 79.1376052 19.40030655 90.46669565 27.10767065 40.44154237 40.04993438 27.84436221 Gamma-Aminobutyric acid 496.0255603 1062.280373 1131.571277 1577.868049 835.0824416 343.8678814 427.6857785 399.1931634 1021.439842 872.5781912 113.7855042 882.2121585 527.4124196 514.3687817 1429.813372 316.7996264 105.4778977 420.8191958 236.0196822 55.86442254 107.7755892 56.77442544 41.56373687 326.675658 47.1415301 146.1458196 100.7916503 93.41986887 L-Proline 626.2141952 1757.924729 1070.749014 2342.587613 2506.006477 1177.168351 4446.615952 1036.16256 857.2181152 1353.260782 429.7725426 1767.970476 1355.058954 1047.413272 1826.10535 488.2404766 723.8275636 1910.945796 2193.677238 1114.279672 687.1637859 963.851752 244.4296177 2162.171006 614.2195427 1669.671503 678.1925812 712.9827608 L-Histidine 2695.32825 1542.952638 1953.54694 2082.542638 1341.470926 2422.638336 1544.524705 2385.176925 2906.561527 6563.383876 1271.306339 3775.230883 3275.535366 2696.964625 4109.555914 2341.068537 1673.571268 1510.46942 5549.919802 2287.604827 3345.871863 2392.014813 1371.964915 2003.722471 2683.221541 2087.088411 2630.419444 1525.565454 L-Methionine 12253.65125 19137.3189 29958.05317 45442.35132 33818.82893 18225.60282 14797.97021 27824.63539 31320.35396 25860.35124 9198.79255 22431.49783 18083.44175 17370.44388 23420.13489 10461.36486 13523.97762 12424.32527 17961.69366 11941.72483 9804.561455 9711.633521 6679.867237 14968.68041 9581.271767 14776.36747 15232.60711 8244.652993 L-Leucine 435817.749 568524.7738 729129.4051 1017323.871 825082.0552 557358.7786 482807.526 569053.3443 639745.7208 919826.6832 347876.1281 565232.1854 421139.3382 396577.2928 562139.1503 394987.9559 472117.9522 629950.943 825344.9485 551015.1343 538886.5698 486272.9361 518899.981 565091.2696 771420.9853 602789.1095 707103.7731 595687.876 L-Phenylalanine 194646.8296 274203.6395 323746.074 454420.5046 365149.6227 225680.3993 216907.8539 243063.0557 263393.4917 367098.4365 151396.1357 233309.3181 177372.7063 165605.1526 232487.3527 155055.2826 212695.2982 274800.6049 341470.4869 227431.9645 223202.3083 192881.0877 230731.4526 227191.7269 309771.6 206612.5268 272407.9961 246185.2371 L-Glutamate 9042.334655 8326.587105 6763.411889 12201.0147 8036.359808 18435.99556 9637.999482 10281.8789 10304.1808 21523.9365 10366.70525 11277.84619 14592.86708 13604.28419 15491.42744 7865.323133 14333.34365 9167.699938 18518.21258 10014.28945 9781.949762 7358.41902 10382.1408 10044.066 10925.65526 11482.98032 15848.3081 12287.7797 his 407.7948346 468.2268815 757.8351017 1094.240453 889.8873239 2002.183679 1553.994344 2135.410217 2083.143786 2230.848919 1703.358305 2186.810051 1671.762377 1945.840867 2190.433101 1362.351358 2477.766245 1097.520724 3281.71539 1909.995951 1728.073938 2261.887927 1380.148364 2592.203724 1407.108066 2498.068405 3343.751906 2002.20861 L-Valine 40308.93903 60453.04014 75548.51687 108921.2279 84365.32933 41864.54103 29538.68128 36454.11047 46497.85304 62145.54513 29928.54445 32360.00816 24429.68062 27415.64943 35073.88784 30016.0218 33172.01047 43275.28569 43590.68075 31916.28517 30378.749 30208.28299 36709.15303 27487.64103 50798.31047 25837.21344 38205.5151 31654.82746 Cholesterol 18275.6765 24745.78626 21363.63773 22683.31061 17854.48413 16964.00225 21406.30811 19059.84663 19144.19187 28227.35422 20935.86559 17515.83849 20315.3942 17108.8141 17407.13318 11750.46184 12087.04146 7702.789161 17148.7291 9400.578627 8535.177805 17183.19164 10430.87989 12606.56219 8382.656282 14483.56908 17747.92646 16699.6304 Beta-Sitosterol 302.5823151 468.1733728 458.7150928 568.1489855 474.2630157 638.1023897 413.5619792 482.0498096 564.23644 952.6305092 306.4313867 574.172434 855.0515416 645.7166008 1070.916318 315.2414554 270.3367749 187.8755823 548.5989581 320.8194642 242.0526278 286.3711413 342.6474363 214.044041 273.3981558 273.5418036 577.7843149 447.6445665 Trans-4-Hydroxy-L-proline 437277.9085 568524.7738 729129.4051 1017323.871 825082.0552 557358.7786 482807.526 549528.3621 639745.7208 919826.6832 347876.1281 565232.1854 421139.3382 391561.8411 521913.0787 394987.9559 472054.4152 629950.943 825344.9485 551015.1343 540708.9576 486272.9361 538959.9053 570808.4448 771420.9853 602789.1095 707103.7731 577066.6175 Sarcosine 88.8723591 72.07436218 74.57062872 103.9143177 86.13313517 80.37444812 78.97794238 71.25336147 81.0893991 160.4388621 48.02028723 83.03904165 99.1417021 114.059022 145.1350661 56.93223256 52.48386219 63.12753709 104.7358928 61.02672342 63.69925541 61.33192746 35.77998738 48.78570498 48.73184678 61.9630423 85.33032174 66.87923399 Dopamine 77.05433239 262.8291568 90.98194832 171.0849619 103.6084428 48.35197151 84.21804439 74.26185054 78.30338588 123.9565334 23.06187772 96.64083453 74.37296181 77.5307914 129.2286163 45.93146389 32.28668549 78.99481277 104.7821543 59.0065143 53.72974368 58.37457185 41.78653997 34.26527753 71.32053965 34.78216349 60.61300839 78.46987573 Isonicotinic acid 1140.159439 1392.783264 1623.037733 2560.788665 1975.877035 1438.50727 894.6408 1049.33117 1082.765405 1850.623666 769.8933002 1143.438743 1093.679843 989.9805675 1019.242933 586.1191107 449.1978665 428.5489294 563.7850457 584.5890431 543.498333 543.1816831 385.0457717 480.0159475 485.2035532 594.5152368 982.6241132 761.2316651 N-Acetyl-L-cysteine 1011.281701 1089.073467 875.9712603 1140.757433 966.2889288 787.5238635 359.8555691 641.1166809 876.9464604 1345.204899 369.4676981 801.2354826 512.8864505 461.0016136 656.552934 406.9701283 397.4143817 202.1550954 231.988769 115.4944328 162.9230592 182.685541 949.2672447 458.3371853 582.7746448 438.4219854 231.2380519 411.8503256 Reduced glutathione 11994.51426 10913.90947 745.8508193 2040.581499 3943.060823 29274.15289 14199.28392 21696.72414 22950.64233 41863.41707 9035.835522 16857.70258 21888.71369 10364.58723 11995.63057 11045.37115 19329.11051 14718.07504 18421.84692 11730.64066 16311.60327 14830.53751 11623.85173 14232.18517 9657.772195 17766.91982 37947.99881 26994.33199 2-Deoxyadenosine 212.551025 1449.277371 2830.019112 1927.391396 1330.992931 72.97288837 51.0492741 42.32383 48.5999599 75.09405667 36.92154248 59.49049738 246.2033985 223.2442532 249.8828336 26.77504644 214.0612758 4766.951913 861.6038392 414.3848859 2418.945769 951.7097503 647.9315221 2323.372058 4224.083501 1938.530683 41.67931633 45.02586168 CMP 2194.250979 3321.635049 2600.052749 3438.609767 2715.388745 2578.022934 2695.61899 1976.268806 2293.545456 6108.157598 1482.775395 2784.206516 3568.359273 3657.969377 3648.395788 1509.798544 1356.440752 3113.63561 3921.575826 2488.296709 2589.599127 1756.28863 2033.452728 1505.584587 2931.327466 2009.572715 2701.887696 3169.325993 Biotin 71.05859108 61.32834085 75.91695485 94.76616926 73.3184735 55.46877536 109.0797881 98.68382475 105.5025054 93.97610817 32.87876676 84.03606523 63.36855873 62.38116089 52.79125415 79.56842965 89.98604816 132.5378115 192.8731821 109.6224951 109.4961676 116.407412 62.12736783 87.98585452 94.79733145 91.66027515 119.5254349 106.2065101 Adenosine 11175.61665 23314.52102 73370.70169 62014.22212 39228.76039 1685.126823 984.1341771 1511.251227 2390.310616 1988.758966 1359.924699 1566.309112 4485.32874 4429.228554 2383.536474 637.3475424 6265.687897 58447.80448 14694.19904 6841.908907 55188.91148 10636.70116 4999.681618 70080.8502 52747.79914 39063.20896 644.6601746 732.4661195 L-Homocysteine 77.20476317 204.9032306 120.8664287 167.5840759 135.0847198 167.836387 150.1105657 136.5622136 207.003444 299.4045591 96.91264613 157.5489415 165.7393445 152.5042893 193.6915972 103.6543089 99.98509049 128.612912 187.8306855 120.4865029 106.1742589 95.65247658 82.00615318 100.368612 104.5973998 110.1296562 150.2372308 147.2772191 IMP 914.2461693 2047.34217 1112.772208 1634.903316 1609.713937 783.3865277 728.6189408 645.4358194 777.2555431 1491.237583 535.2138192 796.9655743 998.1264484 918.4958152 1285.742479 401.4073628 383.7676887 451.2744287 1298.493764 937.4631758 705.6680477 383.1152157 571.6050219 113.6539809 493.7375642 244.4789782 669.6321644 485.5164168 Cytidine 140.4685835 157.8045114 663.7288848 229.7169869 191.7821965 62.70492542 40.89541754 74.4544104 72.37201697 121.7065371 60.94641271 98.12462767 75.51148371 58.42948916 63.42077525 39.87371812 47.13326354 94.0257702 97.31864247 56.1248962 75.25116923 35.31821126 53.16045593 73.73174215 88.90283301 43.2093384 35.07689638 39.56032007 N-Acetylglutamine 2334.893018 2793.799485 3462.475613 4308.434053 3114.956662 3054.991169 2297.645665 2925.060952 2922.598849 4621.971309 1896.567641 3647.259596 2635.175685 2923.738689 3436.508306 1326.227285 2633.987727 2617.806533 3857.281681 2563.231085 2520.993668 1912.479439 2188.054342 2258.123077 1572.744712 2141.819595 2936.22842 2225.955044 Betaine 8239.554628 6765.221941 10031.46217 14502.22466 13139.51546 11250.05466 3155.016101 6740.758899 7055.596224 9417.722959 7736.652343 4324.678413 4825.261935 5150.603709 5542.803439 4601.204398 8325.469287 7509.135945 8331.521304 5885.176833 4327.135299 5261.145345 7128.855674 4324.09357 6803.155823 6521.763001 7329.973222 6034.93628 PLP 2224.716283 892.4567028 1197.1235 2019.133363 2295.306795 4219.881515 2620.764893 3117.645663 3242.189612 3767.603271 2619.827516 2871.383099 3746.873619 3249.440812 4362.204131 1546.920714 2806.689409 3114.885947 5428.986238 3537.119555 3111.66689 3085.634552 892.1145954 2311.625597 1872.84573 2753.102144 5337.682732 5297.30142 Histamine 392.360329 599.3250206 634.2047447 553.7286696 484.4597647 331.0057084 447.4094039 348.0799073 334.2372961 783.5155511 229.9093386 435.4473833 556.9747297 451.7710908 647.9834166 203.8261259 214.4327958 578.363751 710.0421201 432.574972 446.782523 272.9448116 292.8107644 205.4057808 513.552497 268.2092993 427.2924076 202.2712086 Tryptamine 23.41040725 33.91159445 50.06947296 66.7773155 47.72298425 33.03377883 26.51016933 42.12298799 44.48748498 46.30926501 23.33335965 27.97430422 19.29009438 20.2175515 27.31213343 29.60524913 26.56278926 20.41320358 26.5540647 21.82441149 16.59061521 18.59117471 24.85167763 25.95767699 22.24171469 27.18281298 29.36721342 20.30340979 L-Lysine 1527.724403 1809.761735 2039.107945 1894.828468 1470.564897 2151.850127 1875.172175 1316.906561 1819.215615 2843.347524 1267.395462 2052.427497 1795.745449 1544.444724 2334.799327 1206.439329 1345.796438 843.6256826 1858.038178 1253.809466 1516.806223 1010.941081 1089.414051 1399.135412 1205.028385 1835.834039 2145.701592 1655.960173 Thymine 184.018296 632.338038 542.1100974 817.6235765 558.8884193 197.7315695 249.2386102 328.2358886 314.0143005 416.848852 135.068663 316.2379484 214.4543412 231.2987944 314.824204 175.4576496 156.8774194 397.8494253 451.6935844 335.0532219 367.0794283 308.4703293 271.1057241 236.6808226 410.0270119 220.8453656 315.9029286 345.7559662 Putrescine 1441.05171 2065.859867 1937.026726 2821.648949 2461.740914 1343.007259 1846.976495 2059.235191 2302.86396 3870.610375 1180.365014 2391.656767 1700.252906 1559.222894 2480.017379 1587.073791 1127.790651 2647.8995 3186.376737 2199.54627 2232.243143 1812.875184 1178.376409 1547.646283 2102.239617 1474.894869 2028.583261 1865.391989 L-Carnitine hydrochloride 14.89418278 19.43657087 19.93750614 28.3952066 23.8318873 30.63847916 16.42491991 28.21519649 33.62292069 30.91074527 14.15291646 14.33621711 25.48129796 23.48230061 23.81207987 13.21122885 28.86301339 17.59373464 32.22880094 18.04036495 19.89170282 14.54060167 18.3155111 18.28816023 14.00924419 13.43473879 36.36944811 18.4148739 5-aminosalicylic acid 145.0029972 274.5254186 139.3823729 259.7193711 210.1964001 126.3960276 173.4165962 144.5296368 151.8133207 289.4329063 58.30586676 207.1716808 172.6862911 125.1748487 262.5723584 87.24943973 70.52480097 111.4828786 188.4197478 95.33951397 131.5589412 107.1887548 54.01514325 71.61730767 97.74044997 56.34621514 90.44302105 67.85977766 Adenylosuccinic acid 854.9933249 1525.451606 5042.96152 304.8557934 664.6474414 1078.194735 1830.063908 1707.912824 388.0100131 1430.656519 413.4938714 1141.624032 1315.587577 1848.172789 866.7147972 518.5441227 330.6669967 2984.238132 872.8885457 753.722592 856.9918724 265.1983538 1612.3092 715.7870092 2240.776853 624.0287236 1791.558849 1375.410361 3-Guanidinopropionic acid? 309.4253809 278.357748 267.7228915 419.9917008 282.5802069 385.6076533 358.7189157 323.8173644 422.4758358 737.3337744 232.524273 363.4866187 322.6826258 350.3940045 491.9527862 293.9844228 247.7380504 255.6463418 339.694646 336.8396201 283.0020139 291.3772673 244.990278 222.4195609 318.5507574 314.8672613 399.7298374 468.2513732 AMP 23072.06693 47972.5641 30347.25625 35416.61105 43523.43565 23619.61878 20171.15154 19142.98694 26410.69329 27542.50428 16716.99286 24084.06122 17650.63069 20309.34714 22327.76671 11211.99917 12893.05493 16931.29606 45713.89873 33756.52546 28467.21106 13451.864 10923.72219 3630.273086 12738.02352 9815.771017 23086.58408 14160.99845 Sphinganine 15.36543024 42.86784232 18.46248706 23.09699082 38.87325503 28.12592705 26.16157089 36.3027108 24.15136301 59.18902934 29.48652321 28.55501175 54.38601351 50.09868569 80.31329316 24.20657309 24.43854826 24.31326195 51.45505406 24.61373577 22.94104465 28.3540113 35.44760897 24.34370038 27.15723896 37.1379815 50.60942478 42.91307588 Oxidized glutathione 2513.268625 2303.086038 69.19918342 289.9509799 1527.655695 21454.08153 24645.44027 15742.57643 16588.18002 35816.21266 7374.134326 15317.55519 25603.94033 26086.92641 30141.68754 10605.73639 13254.40166 15140.18183 26183.0819 19255.24079 12628.97883 13780.67789 5349.869661 7173.670262 5594.783642 14422.98123 18524.12842 18734.38603 2'-Deoxyguanosine 5'-monophosphate 39.9455136 190.4669547 91.82934183 153.2132517 114.3084738 25.74109634 35.47359932 41.4252173 44.78471887 42.57420227 20.41108718 52.98529208 34.89962226 40.29510519 56.81851243 15.13690581 16.23311192 30.4738637 72.80933327 39.94271345 30.47070435 23.52603919 52.87738641 10.27904705 49.1469814 24.96625515 28.54841477 33.94967559 2'-Deoxycytidine 5'-monophosphate 79.35991443 179.294709 147.2484813 155.586248 156.3938528 69.74007133 99.2504248 91.03319358 97.84096903 168.8496445 50.75943746 141.1396839 145.830915 127.8572069 164.8954801 56.79255318 49.94366104 260.1943398 372.0067176 225.3199743 244.4413735 114.1626722 112.6561903 66.02826574 205.9604673 93.96000224 80.44491436 142.7922212 Uridine 5'-monophosphate 738.9298338 1868.141562 1864.897303 2496.597941 1996.462964 910.0128726 762.3959041 853.338357 1077.10687 1461.98074 749.856141 1033.010375 845.1915493 848.2990428 1334.262398 336.9419362 480.5601961 970.3423879 1843.172836 1004.185453 961.6045503 553.2554793 750.0009124 471.5171006 1431.586551 861.4286428 967.4092458 940.0797521 S-(5'-Adenosyl)-L-homocysteine 88.086435 151.7303524 81.88236756 136.3157464 103.4202406 128.7557327 98.46422408 119.9213143 84.19260968 127.6674767 48.14706417 156.4302255 151.2094495 100.4120347 83.93782561 44.60111945 66.1625521 83.21366571 105.0011251 75.86551838 69.2281986 82.34275676 56.80566085 63.27396014 53.78987996 111.7775683 134.7211331 115.6755719 Dephospho-CoA 9537.216635 10015.5336 11061.48284 13397.60658 9195.215462 3568.590321 1462.79506 4684.457658 5620.916978 4455.978092 2159.262264 3992.223353 2002.08684 699.9386889 1363.920105 2446.148118 2573.229102 2862.123247 1540.033978 900.4205392 3129.179311 2128.157472 1790.096948 4949.315579 2786.315369 2561.623269 2318.292848 1956.402271 Choline 18.09927952 20.04546287 32.61871039 63.85209607 39.60068797 23.34160908 18.96523829 26.64987114 31.46021138 28.38165297 12.35242781 25.44011365 20.29317143 18.43304599 20.49996503 14.28255618 18.38223942 12.97535342 24.4322068 15.50536142 13.12295896 11.03096881 9.638973733 16.96552159 13.57965216 16.0594063 16.54849596 6.817636575 Creatine 13.94708283 15.80720549 18.20510119 31.13548339 25.2127411 19.14774085 17.97321615 18.09855673 22.78275619 42.30544314 9.679867494 23.04256014 15.72534304 17.85812162 27.78075985 11.86732331 14.00221448 34.16277241 29.45003064 19.79804944 15.25049478 17.90933095 13.97085052 17.24613546 17.3571706 17.64349082 20.2317207 15.89755888 Hypoxanthine 2142.774485 6280.54944 3335.059704 6772.927516 6216.965441 181.276447 1989.683053 591.1028795 364.5263172 2859.93134 107.1636501 2257.464223 1356.986589 1113.647173 1328.040894 794.1274816 508.9734748 994.5107432 2290.369809 1334.492722 1014.603663 2453.045498 934.8964443 620.6714175 616.2766277 772.996496 2333.129808 1563.958355 Spermidine 4318.16175 8200.557531 11850.07159 14597.99108 9450.971579 5212.184657 5092.057081 8494.950277 9679.401809 9575.856694 4341.883499 6892.686662 4744.08925 4165.136671 5245.913958 5829.388959 6045.86184 9069.271076 11388.74228 7156.273957 7703.445689 5637.539298 5818.872026 6684.211747 5793.845853 5599.798733 7020.289329 5429.910058 Thiamine 41.02462424 23.43127145 31.25852502 41.96374445 46.68047135 78.41256368 47.20912856 71.33204185 81.41325095 90.8612588 47.62330893 63.73692118 75.93941091 82.25525108 86.61046066 39.51299272 54.0908194 60.42399345 129.7386574 65.5962929 61.36161596 67.93334118 24.24718724 57.05755853 39.60301598 57.80651284 120.8426328 89.67357647 Inosine 1320.42464 5669.876887 5609.008504 7483.068163 7572.111683 64.61865261 309.3032332 282.1498944 169.4233198 672.9177246 34.77401797 598.8034 291.1828655 292.3378428 551.11199 231.2154904 382.1962837 2154.531766 1350.050593 1061.099974 2784.122907 2607.650737 404.5501747 1672.971656 1163.188599 1051.663848 533.0872189 196.073557 Cytosine 382.3704968 599.3250206 634.2047447 500.5407306 484.4597647 338.0010722 424.0162237 348.0799073 333.8668629 783.5155511 239.6084147 441.9589934 587.9287846 451.7710908 647.9834166 203.8261259 221.6356615 578.363751 721.9868231 441.8822908 446.782523 272.9448116 340.9161466 233.1168477 513.552497 306.8520644 454.2935942 457.9688559 Agmatine 9965.608207 8054.179893 8547.895904 10535.17127 10415.65762 10692.88785 11263.03374 10682.22535 11963.99254 20905.57688 7929.59788 10636.88812 9871.964418 8935.711637 15155.23192 9264.294899 6697.552313 7562.981177 8171.333369 7132.380113 7837.249521 8917.641846 8353.832631 7593.969075 9976.837223 8092.991098 11958.25044 13292.09166 Guanosine 5'-monophosphate 1028.590451 2490.054631 1968.083302 3048.633474 2224.849417 1656.680545 933.8303103 1367.732012 1366.632647 1890.782482 636.6315287 1493.255251 1575.545498 1409.59696 1888.723114 403.4767875 1318.910125 1000.501597 3439.269507 2252.09837 1150.34007 715.0743338 1908.556977 951.6974842 1669.049746 1140.867728 3267.617323 1272.732489 Alanine 162.3562628 158.0222365 157.8626789 208.1933109 163.915594 162.1622068 145.0985361 140.7591904 165.4838616 289.6361985 98.99101958 164.1203303 196.7091032 214.4598569 247.5397015 95.69665226 99.23494012 149.0675175 201.9003305 132.8477216 125.1668696 124.4891231 79.48226881 90.69726373 90.65837739 110.2631139 155.90036 133.7386812 Uracil 766.0825906 2545.596653 1369.787847 1828.741432 1281.457708 209.452625 639.1997336 609.1662372 280.1030186 1493.808023 73.32189087 640.4157914 549.7568934 613.5376357 776.6067238 69.73527214 295.541472 892.7987115 801.127805 892.0607703 1351.006069 632.6068693 482.1020921 476.8862985 1051.866431 552.901588 1085.702375 1006.662185 Tryptophan 29122.23962 43203.72006 28940.8226 45481.73107 42612.50775 24828.15425 25064.743 24164.01025 26441.13093 29645.35838 8395.989749 15774.82821 10057.20586 10162.48451 15100.17319 4366.053474 19105.2724 17091.37027 20472.54856 10466.91063 10072.84675 8975.064104 14536.85077 20514.6919 11674.63866 20434.88758 18710.19562 17369.46485 Adenine 2174.541476 4852.653404 6254.472891 7344.731072 4784.669014 722.6267364 778.9079736 596.7036799 1087.911544 1423.265643 670.3580362 845.3350955 820.4110312 765.8683278 1088.914501 434.6890276 1266.835112 3584.159849 3531.255748 1314.253713 3042.59201 1777.006315 1152.363234 3240.178693 3212.061732 2788.083527 495.940049 674.4161756 Pyrogallol 65.49572203 175.1542433 158.7476904 290.3625424 179.9064308 67.44736753 81.02132257 104.9223503 111.3163116 189.947236 56.3465868 107.8002399 93.73961197 90.28925918 110.6300053 59.29322101 60.93460837 143.612818 147.7837018 98.33803757 105.7786584 111.5859182 87.0301806 80.37889499 153.7299238 78.70907864 111.5756941 132.1007776 Phosphoenolpyruvic acid 67.07524528 98.79180534 123.7273718 62.3439019 75.6784013 133.7452425 161.7533826 160.4479189 183.8679998 229.7270325 78.78226327 168.4884465 172.4507348 194.481235 185.3612745 96.10619765 115.508937 211.9383628 227.7481373 185.1803674 231.8313703 147.2377633 89.65633525 178.5043833 147.1786452 218.8957231 190.0790424 155.9877887 Dehydrocholic acid 11.107318 10.72572493 10.1231846 13.33410353 10.54989226 12.57113571 8.881843119 12.05052055 12.59916806 18.18947991 5.775393888 12.74354132 10.45280885 10.55770209 17.03164138 6.998886481 9.133347467 10.4560482 14.79132338 9.522671042 9.121525921 7.911655064 12.95180025 9.546233754 13.70770363 10.59344433 15.39560555 8.616032808 Caproic acid 20.56296738 38.88790275 21.58081598 33.76375267 28.00616818 14.72564914 22.58843693 10.44378448 17.16414832 41.54051331 12.88258592 18.0062033 19.26064984 19.05090302 26.48471491 11.0807792 12.37392599 13.45768548 19.87082914 15.59765524 13.57723707 17.34085789 17.2891558 14.39888768 18.79258631 11.51604301 24.47359067 25.63264264 5-Dodecenoic acid 38.46730088 73.77187929 137.8816152 163.2418312 160.2826585 68.63036081 82.30631574 52.54192604 60.51593364 88.14610249 45.43608659 49.1103503 36.87044293 42.1692093 36.32586969 21.67064638 62.25003794 61.179578 99.47750952 68.711722 70.82006482 43.77404567 22.30587821 135.0449799 44.57636996 126.434702 70.12366973 54.47073969 Decanoic acid 647.4940113 817.256695 780.4118031 959.4641586 891.9406302 842.8858554 656.529526 751.3458154 797.210141 1198.800087 459.7418427 884.6054421 729.8239471 668.2133168 848.7410215 801.8084917 489.8144209 519.30395 719.343753 474.3779186 451.4824087 439.2045582 537.6074594 281.1143315 2620.414359 2050.847884 2205.279464 501.2227037 Stearic acid 34.50851521 135.6445327 40.9263346 95.48249637 91.82572085 103.3747689 101.4254565 158.4684863 171.0203975 285.8391144 72.76099896 309.835221 138.4894117 134.9242967 193.2595822 75.90150675 23.79327673 41.8614545 65.07133695 27.02978283 31.78811088 32.65076072 25.79950396 27.68783132 37.4777746 37.06641724 73.42077202 95.54804436 Aminoadipic acid 26569.66405 41391.07071 18632.1697 24381.73 30735.83068 19260.23828 39503.99059 22893.49198 20589.00369 58742.3241 7585.447152 28416.44042 39043.45135 39528.18967 43119.90566 11304.6283 8819.409534 37099.50187 31210.53429 27307.05191 21135.80779 16676.35174 7438.299969 13931.87113 16239.61583 17040.7689 17323.54777 21003.80378 Norvaline 40308.93903 60453.04014 75548.51687 108921.2279 84365.32933 41864.54103 29538.68128 36454.11047 46497.85304 62145.54513 29928.54445 32360.00816 24429.68062 27415.64943 35073.88784 30016.0218 33172.01047 43275.28569 43590.68075 31916.28517 30378.749 30208.28299 36709.15303 27487.64103 50798.31047 25837.21344 38205.5151 31654.82746 Pyroglutamic acid 69156.73457 95573.4273 109866.0909 159193.7 119033.5694 93154.83336 73469.36394 89097.72676 95680.48676 147261.4401 55251.89354 98759.84911 83981.11696 80820.19692 97923.57101 46590.99062 61638.83426 64589.13572 153419.9886 70413.21596 77139.23803 56865.38599 56801.60291 60570.24368 63090.41539 66439.35762 90918.63901 65207.42243 Pipecolic acid 53581.17094 74878.09953 93337.64486 116228.387 89362.42357 79262.33393 55479.12395 62138.18416 68372.45543 113428.3322 38926.97053 68099.8537 59504.5901 61658.94388 83843.01175 37318.80451 59005.27849 51522.36278 91052.93487 66182.73807 59839.22022 41646.07445 42197.47474 49516.41636 46430.09678 55795.91501 62757.99524 48586.31027 L-Glutamine 1669.82163 1615.525185 1484.956149 1957.263539 1337.954295 1877.349621 1654.698499 1492.645389 2011.974013 2666.087097 1298.814373 1946.333085 1807.109075 1561.264995 1862.14321 1366.364089 1785.169468 1006.045311 1988.745241 1174.301419 1512.06091 1216.533981 943.3520049 1433.466822 1136.925655 1388.758581 2009.920676 1363.799933 L-Ornithine 1326.358981 1958.156097 2288.534661 3658.730575 2715.832817 1568.797754 1585.917061 1601.087651 1835.527988 3161.334365 1145.229874 1583.160305 1179.03169 1076.822147 1550.260125 1196.846203 1333.904244 1916.990472 2372.5147 1785.017816 1534.613925 1547.234684 1448.662145 1522.094335 2080.318031 1244.753886 1682.239644 1594.874062 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name m/z RT 2,4-Diaminobutyric acid 119.11 1.87 Isoleucine 132.18 2.24 Acetylcholine 147.13 1.37 L-Norleucine 132.1 2.25 L-Citrulline 176.2 1.41 Normetanephrine 184.1 0.98 Nicotinic acid 124.12 1.37 N-Acetyl-L-methionine 192.26 5.96 Guanidineacetic acid 118.12 1.29 Pyridoxal 168.13 1.33 Gamma-Aminobutyric acid 104.13 0.96 L-Proline 116.14 0.99 L-Histidine 156.16 1.3 L-Methionine 150.22 1.42 L-Leucine 132.18 2.24 L-Phenylalanine 166.2 4.24 L-Glutamate 148.06 0.96 his 134.11 2.31 L-Valine 118.09 1.28 Cholesterol 387.3 12.62 Beta-Sitosterol 415.72 12.98 Trans-4-Hydroxy-L-proline 132.14 2.26 Sarcosine 90.06 0.96 Dopamine 154.15 1.6 Isonicotinic acid 124.12 1.37 N-Acetyl-L-cysteine 164.2 3.01 Reduced glutathione 308.09 1.42 2-Deoxyadenosine 252.1 2.57 CMP 324.21 1.07 Biotin 245.32 7.29 Adenosine 268.25 2.28 L-Homocysteine 136.05 1.06 IMP 349.06 1.28 Cytidine 244.23 1.2 N-Acetylglutamine 189.19 1.78 Betaine 118.16 0.97 PLP 248.15 1.52 Histamine 112.09 1.19 Tryptamine 161.23 6.09 L-Lysine 147.2 1.48 Thymine 127.12 2.51 Putrescine 89.08 0.68 L-Carnitine hydrochloride 162.1 0.99 5-aminosalicylic acid 154.15 1.61 Adenylosuccinic acid 464.08 3.93 3-Guanidinopropionic acid? 132.14 1.07 AMP 348.07 1.29 Sphinganine 302.52 12.47 Oxidized glutathione 613.2 1.66 2'-Deoxyguanosine 5'-monophosphate 348.07 1.6 2'-Deoxycytidine 5'-monophosphate 308.07 1.18 Uridine 5'-monophosphate 325.05 1.1 S-(5'-Adenosyl)-L-homocysteine 385.1 1.65 Dephospho-CoA 688.2 5.12 Choline 105.1 1.43 Creatine 132.08 0.58 Hypoxanthine 137 1.53 Spermidine 146.17 0.67 Thiamine 266.12 1.52 Inosine 269.09 2.91 Cytosine 112.05 1.19 Agmatine 131.1 1.1 Guanosine 5'-monophosphate 364.07 1.34 Alanine 90.1 0.96 Uracil 113.1 1.34 Tryptophan 205.1 5.68 Adenine 136.1 1.19 Pyrogallol 127.04 2.51 Phosphoenolpyruvic acid 168.99 1.08 Dehydrocholic acid 403.25 12 Caproic acid 117.09 1.15 5-Dodecenoic acid 199.17 13.63 Decanoic acid 173.16 0.59 Stearic acid 285.28 12.81 Aminoadipic acid 162.08 1.01 Norvaline 118.09 1.26 Pyroglutamic acid 130.05 1.72 Pipecolic acid 130.09 1.69 L-Glutamine 147.08 1.49 L-Ornithine 133.1 2.02 METABOLITES_END #END