#METABOLOMICS WORKBENCH boryana_ptrva_20240202_104521 DATATRACK_ID:4625 STUDY_ID:ST003089 ANALYSIS_ID:AN005052 PROJECT_ID:PR001918 VERSION 1 CREATED_ON February 16, 2024, 11:42 am #PROJECT PR:PROJECT_TITLE Metabolomics of Mouse Embryonic CSF Following Maternal Immune Activation PR:PROJECT_SUMMARY The embryonic cerebrospinal fluid (eCSF) is critical for the developing central PR:PROJECT_SUMMARY nervous system (CNS), from neurogenesis to lifelong cognitive functions. Changes PR:PROJECT_SUMMARY in eCSF composition due to inflammation can impact brain function. We recently PR:PROJECT_SUMMARY identified an abnormal cytokine signature in eCSF following maternal immune PR:PROJECT_SUMMARY activation (MIA), a mouse model of autism spectrum disorder (ASD). We PR:PROJECT_SUMMARY hypothesized that MIA leads to other alterations in eCSF composition and PR:PROJECT_SUMMARY employed untargeted metabolomics to profile changes in the eCSF metabolome in PR:PROJECT_SUMMARY mice after inducing MIA with polyI:C. We report these data here as a resource, PR:PROJECT_SUMMARY including a comprehensive MS1 and MS2 reference dataset, and present additional PR:PROJECT_SUMMARY datasets comparing two mouse strains (CD-1 and C57Bl/6) and two developmental PR:PROJECT_SUMMARY time points (E12.5 and E14.5). Targeted metabolomics further validated changes PR:PROJECT_SUMMARY in eCSF upon MIA. We show a significant elevation of glucocorticoids and PR:PROJECT_SUMMARY kynurenine pathway related metabolites. Both pathways are relevant for PR:PROJECT_SUMMARY suppressing inflammation or could be informative as disease biomarkers. Our PR:PROJECT_SUMMARY resource should inform future mechanistic studies regarding the etiology of MIA PR:PROJECT_SUMMARY neuropathology and roles and contributions of eCSF metabolites to brain PR:PROJECT_SUMMARY development. PR:INSTITUTE Boston Childrens Hospital PR:LAST_NAME Petrova PR:FIRST_NAME Boryana PR:ADDRESS 300 Longwood Av, Boston, MA, 2115, USA PR:EMAIL boryana.petrova@childrens.harvard.edu PR:PHONE 6173557433 #STUDY ST:STUDY_TITLE Metabolome changes in embryonic CSF (Part 11) ST:STUDY_SUMMARY Untargeted MS analysis of embryonic and maternal CSF. Generating a reference ST:STUDY_SUMMARY metabolome database for embryonic CSF from CD-1 mice. Samples include wild type ST:STUDY_SUMMARY embryonic CSF and mock treated empty tubes. Samples were extensively analyzed ST:STUDY_SUMMARY and curated using untargeted metabolomics analysis. ST:INSTITUTE Boston Children's Hospital, Harvard Medical School ST:LABORATORY Kanarek Lab ST:LAST_NAME Petrova ST:FIRST_NAME Boryana ST:ADDRESS Enders 1116.2 300 Longwood Ave ST:EMAIL Boryana.Petrova@childrens.harvard.edu ST:PHONE 6179197352 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN CD-1 #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 - 1 Sample source:embryonic CSF | Mouse Type:CD1 317-5 (Wild Type Mouse) | Developmental Timepoint:E14.5 RAW_FILE_NAME=20210325_QEF1_HILIC_CSFuntargeted_IROAcomp_BP822 SUBJECT_SAMPLE_FACTORS - 2 Sample source:embryonic CSF | Mouse Type:CD1 317-7 (Wild Type Mouse) | Developmental Timepoint:E14.5 RAW_FILE_NAME=20210325_QEF1_HILIC_CSFuntargeted_IROAcomp_BP824 SUBJECT_SAMPLE_FACTORS - 3 Sample source:embryonic CSF | Mouse Type:CD1 317-4 (Wild Type Mouse) | Developmental Timepoint:E14.5 RAW_FILE_NAME=20210325_QEF1_HILIC_CSFuntargeted_IROAcomp_BP821 SUBJECT_SAMPLE_FACTORS - 4 Sample source:embryonic CSF | Mouse Type:CD1 317-1 (Wild Type Mouse) | Developmental Timepoint:E14.5 RAW_FILE_NAME=20210325_QEF1_HILIC_CSFuntargeted_IROAcomp_BP818 SUBJECT_SAMPLE_FACTORS - 5 Sample source:embryonic CSF | Mouse Type:CD1 317-6 (Wild Type Mouse) | Developmental Timepoint:E14.5 RAW_FILE_NAME=20210325_QEF1_HILIC_CSFuntargeted_IROAcomp_BP823 SUBJECT_SAMPLE_FACTORS - 6 Sample source:embryonic CSF | Mouse Type:CD1 317-2 (Wild Type Mouse) | Developmental Timepoint:E14.5 RAW_FILE_NAME=20210325_QEF1_HILIC_CSFuntargeted_IROAcomp_BP819 SUBJECT_SAMPLE_FACTORS - 7 Sample source:embryonic CSF | Mouse Type:CD1 317-3 (Wild Type Mouse) | Developmental Timepoint:E14.5 RAW_FILE_NAME=20210325_QEF1_HILIC_CSFuntargeted_IROAcomp_BP820 SUBJECT_SAMPLE_FACTORS - 8 Sample source:mock tube | Mouse Type:mock prep same as 1-7 | Developmental Timepoint:- RAW_FILE_NAME=20210325_QEF1_HILIC_CSFuntargeted_IROAcomp_BP840 SUBJECT_SAMPLE_FACTORS - 9 Sample source:mock tube | Mouse Type:mock prep same as 1-7 | Developmental Timepoint:- RAW_FILE_NAME=20210325_QEF1_HILIC_CSFuntargeted_IROAcomp_BP839 SUBJECT_SAMPLE_FACTORS - 10 Sample source:mock tube | Mouse Type:mock prep same as 1-7 | Developmental Timepoint:- RAW_FILE_NAME=20210325_QEF1_HILIC_CSFuntargeted_IROAcomp_BP838 #COLLECTION CO:COLLECTION_SUMMARY All animal studies were performed under the protocol approved by the CO:COLLECTION_SUMMARY Institutional Animal Care and Use Committee (IACUC) of Boston Children’s CO:COLLECTION_SUMMARY Hospital (BCH). All mice were housed in a 12h light-dark cycle with ad libitum CO:COLLECTION_SUMMARY access to food and water. CSF, eCSF, was collected from the cisterna magna of CO:COLLECTION_SUMMARY the pup embryos and mother, and centrifuged at 5,000g for 10 min. at 4 °C to CO:COLLECTION_SUMMARY remove any tissue debris. CSF samples were kept on ice and analyzed the same day CO:COLLECTION_SUMMARY as collection. CO:SAMPLE_TYPE Cerebrospinal fluid #TREATMENT TR:TREATMENT_SUMMARY No treatment was performed for these samples. They will serve as a reference TR:TREATMENT_SUMMARY metabolome for embryonic CSF. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Per condition, 5uL of maternal serum, CSF, were extracted by brief sonication in SP:SAMPLEPREP_SUMMARY 200/100μl (serum/csf) 80% methanol, supplemented with isotopically labeled SP:SAMPLEPREP_SUMMARY internal standards (17 amino acids and reduced glutathione, Cambridge Isotope SP:SAMPLEPREP_SUMMARY Laboratories, MSK-A2-1.2 and CNLM-6245-10). 10uL Embryonic CSF (eCSF) was SP:SAMPLEPREP_SUMMARY extracted per condition using the previously described buffer quantity, and the SP:SAMPLEPREP_SUMMARY flash frozen liver chunks were extracted in 300uL of the previously described SP:SAMPLEPREP_SUMMARY buffer. After centrifugation for 10min. at maximum speed on a benchtop SP:SAMPLEPREP_SUMMARY centrifuge (Eppendorf) the cleared supernatant from CSF and eCSF was dried using SP:SAMPLEPREP_SUMMARY a nitrogen dryer. Samples were reconstituted in LCMS water by brief sonication. SP:SAMPLEPREP_SUMMARY Extracted metabolites were spun again and cleared supernatant was transferred in SP:SAMPLEPREP_SUMMARY LC-MS microvials. Serum followed the same protocol, except that an additional SP:SAMPLEPREP_SUMMARY 20-minute centrifugation was administered, and homogenization for 5 minutes. SP:SAMPLEPREP_SUMMARY Final LCMS water reconstitution values for tissue type were 50uL (maternal and SP:SAMPLEPREP_SUMMARY embryonic serum), 15uL (maternal CSF and eCSF),. A small amount of each sample SP:SAMPLEPREP_SUMMARY was pooled and serially diluted 3 and 10-fold to be used as quality controls SP:SAMPLEPREP_SUMMARY throughout the batch run. Two microliters (equivalent to 0.2 ul of CSF) of SP:SAMPLEPREP_SUMMARY reconstituted sample were injected into a ZIC-pHILIC 150 × 2.1 mm SP:SAMPLEPREP_SUMMARY (5 µm particle size) column (EMD Millipore) operated on a Dionex UltiMate SP:SAMPLEPREP_SUMMARY 3000 UPLC system (Thermo Fisher Scientific). Chromatographic separation was SP:SAMPLEPREP_SUMMARY achieved using the following conditions: buffer A was acetonitrile; buffer B was SP:SAMPLEPREP_SUMMARY 20 mM ammonium carbonate, 0.1% ammonium hydroxide. Gradient conditions were: SP:SAMPLEPREP_SUMMARY linear gradient from 20% to 80% B; 20–20.5 min: from 80% to 20% B; 20.5–28 SP:SAMPLEPREP_SUMMARY min: hold at 20% B. The column oven and autosampler tray were held at 25 °C SP:SAMPLEPREP_SUMMARY and 4 °C, respectively. The MS data acquisition was on a QExactive benchtop SP:SAMPLEPREP_SUMMARY orbitrap mass spectrometer equipped with an Ion Max source and a HESI II probe SP:SAMPLEPREP_SUMMARY and was performed in a range of m/z= 70–1000, with the resolution set at SP:SAMPLEPREP_SUMMARY 70,000, the AGC target at 1x106, and the maximum injection time (Max IT) at 20 SP:SAMPLEPREP_SUMMARY msec. For tSIM scans, the resolution was set at 70,000, the AGC target was SP:SAMPLEPREP_SUMMARY 1x105, and the max IT was 100 msec. Relative quantitation of polar metabolites SP:SAMPLEPREP_SUMMARY was performed with TraceFinder 4.1 (Thermo Fisher Scientific) using a 5 ppm mass SP:SAMPLEPREP_SUMMARY tolerance and referencing an in-house library of chemical standards. Pooled SP:SAMPLEPREP_SUMMARY samples and fractional dilutions were prepared as quality controls and only SP:SAMPLEPREP_SUMMARY those metabolites were taken for further analysis, for which the correlation SP:SAMPLEPREP_SUMMARY between the dilution factor and the peak area was >0.95 (high confidence SP:SAMPLEPREP_SUMMARY metabolites). #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY ZIC-pHILIC CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME SeQuant ZIC- pHILIC (150 x 2.1mm, 5um) CH:SOLVENT_A 100% acetonitrile CH:SOLVENT_B 100% water; 20mM ammonium carbonate, 0.1% ammonium hydroxide CH:FLOW_GRADIENT 0-20 min: 0–20 min: linear gradient from 20% to 80% B; 20–20.5 min: from 80% CH:FLOW_GRADIENT to 20% B; 20.5–28 min: hold at 20% B. CH:FLOW_RATE 0.150mL/minute CH:COLUMN_TEMPERATURE 25 #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE BCH_Kanarek_Lab_protocol.pdf #MS MS:INSTRUMENT_NAME Thermo Q Exactive Plus Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS HESI, See uploaded BCH_Kanarek_Lab_protocol.pdf for metabolite metadata "Tags" MS:MS_COMMENTS key and explanation #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS a.u. MS_METABOLITE_DATA_START Samples 1 2 3 4 5 6 7 8 9 10 Factors Sample source:embryonic CSF | Mouse Type:CD1 317-5 (Wild Type Mouse) | Developmental Timepoint:E14.5 Sample source:embryonic CSF | Mouse Type:CD1 317-7 (Wild Type Mouse) | Developmental Timepoint:E14.5 Sample source:embryonic CSF | Mouse Type:CD1 317-4 (Wild Type Mouse) | Developmental Timepoint:E14.5 Sample source:embryonic CSF | Mouse Type:CD1 317-1 (Wild Type Mouse) | Developmental Timepoint:E14.5 Sample source:embryonic CSF | Mouse Type:CD1 317-6 (Wild Type Mouse) | Developmental Timepoint:E14.5 Sample source:embryonic CSF | Mouse Type:CD1 317-2 (Wild Type Mouse) | Developmental Timepoint:E14.5 Sample source:embryonic CSF | Mouse Type:CD1 317-3 (Wild Type Mouse) | Developmental Timepoint:E14.5 Sample source:mock tube | Mouse Type:mock prep same as 1-7 | Developmental Timepoint:- Sample source:mock tube | Mouse Type:mock prep same as 1-7 | Developmental Timepoint:- Sample source:mock tube | Mouse Type:mock prep same as 1-7 | Developmental Timepoint:- C8 H9 N 948044375 1110904695 1037702578 944149012.3 940368354.8 1094255004 1526307416 2600087.934 686130.9086 1452521.002 C8 H10 N2 O3 355112908 558762055.7 429670526.1 182705233.6 397866570.5 317775980.1 42481233.66 70064195.52 195113761.1 31469672.5 C23 H49 N2 O4 P 790222116.2 525777976.2 642070840.5 656162174.5 752135709.6 668669002.5 646664958.9 58736222.93 106832004.5 49013693.5 C21 H36 N4 O3 707047291.8 485077838.9 601918216.6 617628160.2 719798317.7 626529042.5 567076069 48584933.79 84444912.1 40187652.91 C23 H40 N4 O3 602935990.4 416450016.2 486264098.2 513289327 568930375.5 469269219.1 434764239.3 53938967.51 92435041.9 44747832.13 C8 H15 N3 O3 809554812.4 1154987447 923231992.2 451282432.1 953299742.6 748589389.9 11689066.9 180861679.4 718959978.3 17214428.04 C21 H33 N3 O3 457461731.9 313748997.8 391162400 396381979.5 455288335.7 395312276.4 360973405.9 32555401.81 56593335.68 26154276.1 C7 H8 N2 O4 376681160.6 515595339.7 449625021 221335838.2 413160046 361532532.3 5971003.063 41534187.85 203640127 9825382.67 C19 H22 N10 O6 334046111 461485132 489646698.4 187907743.1 470506491.1 307679647.6 166198571.5 364739.2631 498336.9577 135962.3806 C4 H5 N O 438588082.7 427162507.8 414894621.6 426744250.1 465841416.5 432705940.4 411930712.9 4965680.972 7201743.757 3382507.927 C8 H18 N2 O2 318705568.8 335551522.2 318930149.3 336638913.4 317396437 315109364.8 348114996 130807.6658 134109.1875 126238.9293 C11 H15 N3 O7 176023199.5 257076943.5 212757508.5 90196263.92 173955364.2 167237389.8 939471.173 22155072.52 124273401.8 4660026.385 C40 H81 N5 O7 P2 176782804.4 53147224.76 142096418 92592116.41 120865774 115891940.2 69493630.55 83714.23573 96522.33795 81118.69012 C58 H56 N7 O3 P 86415344.71 15110925.4 77042978.47 30020918.12 75053575.77 43557458.39 28414318.35 41419.06383 43890.23035 62557.16733 C12 H17 N3 O6 93411676.41 163914767.8 118796411.2 47050893.95 111298150.4 75312182.21 8384904.664 19175937.03 181675264.9 12976235.76 C10 H22 N2 O4 41621886.42 25906304.41 35425813.36 15370873.99 19348685.83 32287072.51 151348648.1 260032.5239 294175.5782 115546.4694 C25 H46 N6 4729408.296 7664183.113 4492434.445 9635281.283 88541518.54 47328600.43 42315834.13 545701.8777 331167.0561 1520409.277 C8 H18 N2 O3 129470394.5 138180118.2 126126684.5 132327436.8 139555954.3 135275581.7 179269154.8 105716.4352 127482.4315 107957.9945 C25 H55 N3 O4 P2 101733196.3 36315788.74 110929056.1 58395251.28 73900333.45 64785592.15 34280812.19 113837.5904 125013.1177 108900.6325 C8 H8 N2 O4 32307979.37 52495612.77 40483100.88 14884709.17 34713255.82 48265048.28 554806.0458 2332535.281 14424394.03 472061.17 C20 H36 N2 O8 P2 71546541.14 69135269.75 68642279.36 98076532.26 53283102.89 69742150.09 151156888.8 444049.2483 500439.5748 349096.6558 C11 H15 N3 O5 44363933.29 122486933 77289336.05 19320966.59 66837498.97 30660957.35 2569231.305 5330219.519 30555538.44 3180567.604 C9 H16 N2 O 82447253.43 107757916.1 87527470.03 86970169.31 50833227.57 80738121.45 9023301.931 5284328.455 7136852.564 5543464.78 C9 H16 N2 O6 95606994.39 127591110.4 99592997.01 101130616.1 120830491.5 91134658.92 28225630.19 14088351.75 39511847.16 9743877.063 C11 H21 N5 O5 40123945.19 46644318.51 45160510.83 60181065.67 46892355.43 47322267.33 104153785.7 100641.9899 103848.4878 93807.17223 C25 H51 N3 O4 P2 76731771.43 25004870.81 94447278.43 42508370.71 33325105.9 85479334.64 22698380.17 122893.673 135090.3991 123081.5723 C46 H48 N10 O9 40633981.75 6058607.397 36783499.46 13283891.76 35730443.58 20734182.89 11133556.4 46920.16272 46282.3748 43462.07793 C10 H12 N2 O6 25394587.17 43598059.48 33686438.63 14428726.48 25981991.16 20537474.32 1279063.592 4387930.558 8490782.655 1534179.364 C21 H52 N7 O3 P3 68001794.49 15728123.69 86987656.12 34505077.62 49337747.21 50364263.06 29839215.12 115424.4867 126879.9247 112250.2687 C6 H6 N2 O4 53039028.29 72993451.04 65495605.05 31430811.22 59586239.35 51109818.9 877075.4195 5197581.876 32206403.95 1438422.749 C19 H38 N2 O3 29535112.98 18355238.77 30724424.09 24013326.42 8638598.45 67936782.66 16476198.67 2624941.393 2531421.806 3190151.441 C10 H16 O5 7974743.682 19884603.03 20760822.01 45566138.17 13958939.24 46794113.77 13430557.91 4240115.816 4170653.762 3518771.763 C11 H20 N2 O5 26055120.96 33770987.46 34332102.03 38763009.6 31289485.82 37199935.38 64713713.94 119850.1651 133272.4533 105636.3519 C5 H3 N O2 101904596 126003003 114507200.1 71314018.1 108391393.1 108985242.2 37078762.24 29444488.15 44320109.54 19314508.09 C11 H23 N3 O3 88860958.84 94950119.09 95420969.89 100177281.1 125014622.3 93458239.57 57127001.01 121189.2406 118744.3574 116227.8553 C14 H27 N7 O2 S 73315344.34 66559254.13 55997099.06 65265173.5 66267741.42 80125083.87 100813310.1 108170.6423 112262.0996 422223.3748 C5 H14 N O4 P 94752194.9 30309757.27 106265122.3 58612453.64 53621189.64 73562936.23 39713241.08 314760.0471 814052.2802 135742.3412 C22 H41 P3 16629695.09 10732062.74 36602977.8 53331236.38 14645858.84 48241833.7 26912703.79 2733826.365 2618223.972 2136577.082 C10 H20 N2 O5 90137037.24 97084015.9 75210071.68 59426882.4 78231924.14 80619110.86 8196537.312 248974.2465 258953.6549 212127.2995 C53 H61 N O8 P2 26716042.26 3820261.169 23193905.67 8685551.081 24042093.05 14303410.47 6826727.177 47290.97298 46648.14463 43805.55893 C53 H81 N O5 80864346.8 22408984.97 71225647.31 45184920.2 52556562.56 55666132.25 26994766.66 90967.88256 104885.7775 88147.43887 C4 H9 N S 40738742.6 48512770.07 42421264.3 42155267.55 49805965.7 95332309.54 83988217.32 555747.8561 904330.9806 205464.1642 C6 H9 N3 127885091.7 109601963.3 124251607.7 91447955.21 106349516 118874110.4 118534146.7 26917476.26 27530595.83 27585735.46 C46 H81 N3 O7 79831772.41 26545328.6 97358854.7 53404408.54 53585894.47 63093593.05 33906332.54 119861.9268 138200.5498 116145.6282 C3 H4 N8 O 53475771.13 48877958.19 44507771.7 42857902.79 59559678.54 46471507.83 42990055.79 460077.7432 460893.1106 324449.0813 C15 H23 N O10 45442353.39 37333859.69 42731481.92 37420813.33 39716970.29 48099025.01 57933663.88 1268304.889 305070.1169 301320.015 C5 H15 N3 O P2 S 58256330.48 63971851.02 57756874.38 44340639.69 59016037.65 58326024.08 18061432.99 18245630.77 25128692.62 11229112.28 C4 H2 N6 O5 35940863.23 40709773.58 48736116.3 30257805.5 28801629.12 38637040.56 45268014.28 61933.65566 63127.0121 60776.66204 C18 H27 N O10 S 26547909.49 27995723.68 27219568.17 37912075.46 21253890.23 28964139.69 59326535.61 422827.2739 476522.5974 332412.6499 C58 H56 N7 O2 P 13242681.37 2182595.043 17246314.01 6387458.581 11936173.93 7146513.679 5140026.644 40388.37474 42798.04774 40190.07438 C9 H18 N4 O3 11627406.3 24637579.62 56220170.63 4052720.902 46472491.88 33674612.02 1531581.993 264523.7856 367114.4646 184846.9479 C8 H6 35760982.65 41146621.03 38562718.01 34468417.46 33749406.67 40916183.45 59189686.91 461911.8872 468391.6742 368018.6558 C8 H15 N3 44585048.41 31715829.66 46220566.3 44787002.52 37623651.21 45949829.7 17006098.99 1670773.817 1692048.795 1957230.984 C53 H58 O7 P2 11254179.55 1645090.084 16495459.7 5126640.874 9905805.556 6058323.708 3568207.751 45039.35224 50860.17569 43909.71975 C6 H4 N2 O 53505943.01 48075714.02 39611511.77 67903953.18 19297835.22 57822181.99 29840693.61 19235517.22 13740736.35 7189649.035 C9 H16 N2 O6 (2) 42705197.68 75082208.64 66713706.53 25628497.96 60219291.85 43454643.94 5945353.72 5902567.07 30056800.35 4304137.78 C31 H41 N2 O7 P 36749152.99 11673090.77 34288550.29 24197311.79 22644256.28 34904781.5 11666622.16 154820.4353 144991.0914 119459.4953 C9 H15 N3 O4 56297218.66 76020337.67 66011629.14 31366441.21 74422555.71 63374613.93 2341742.238 21310727.74 55343873.8 5092905.745 C13 H23 N3 O8 29569638.2 31754654.06 31223724.49 32842541.85 38567820.27 29001306.16 17955744.27 120004.3259 128188.0423 1038321.736 C34 H72 N7 O6 P 34942103.83 16341743.46 47769408.58 24559798.04 25425672.11 35170480.36 18642293.35 110997.5332 127979.9227 107556.0737 C6 H4 N2 O (2) 12389663.86 15510034.83 13627303.66 6416070.172 9944480.4 11027976.97 355997.2312 1388302.682 4288010.983 339987.5272 C12 H11 N7 O2 33041404.79 57119724.81 45523105.46 39693042.2 42814087.09 34936566.14 25698617.08 1049992.846 1179866.662 912122.2517 C5 H5 N O5 28950810.78 38434882.44 38351434.6 17382648.72 36614403.43 31702294.6 6024432.636 4973990.114 11582175.87 4658395.864 C8 H12 N2 O7 47255293.09 58215862.24 52195980.93 25396902.39 45763322.45 33087510.27 7078031.917 9432021.919 17712915.41 4504151.295 C10 H22 N2 O3 17816170.73 18743610.77 16429398.38 15996577 13598127.37 22852536.7 17602099.99 229261.1399 302274.6359 113366.823 C9 H14 N2 O2 11105708.74 17929081.2 11591132.73 6435225.222 6248675.423 7798077.797 278971.3419 778758.3224 1256264.238 644203.2531 C3 H12 N7 O3 P 32952258.23 37416849.49 48699640.13 29372339.37 38264665.25 42439967.45 32797786.72 529686.2404 596951.7074 416421.5925 C13 H31 N5 O6 S 9862677.915 13469353.27 13453535.11 15501596 14065433.14 16175970.53 42895162.69 179251.6927 180793.6276 164612.4689 C20 H31 N4 O4 P S 23733951.77 23435931.21 22606449.75 31328204.28 27006432.74 22948958.64 21833644.07 318990.1393 409983.5254 154857.9178 C6 H11 N3 O2 48916558.66 58626070.04 56023604.26 61215861.75 57159673.11 58354586.7 84605059.41 7271640.955 9571223.524 4092479.112 C13 H36 Br N9 O6 17461075.08 17076089.98 17395315.97 24806204.67 13654608.38 17931105.48 36474407.58 452876.0693 510387.324 356036.007 C5 H10 N2 O6 25897930.16 32536410.98 33220940.5 16502528.84 30582252.86 29883926.44 5929942.869 6744268.384 10189850.47 4854986.859 C8 H17 N3 O3 21350136.39 21073369.2 20231071.7 20360071.81 18048621.56 21392335.85 29555447.98 338646.5783 365824.4564 265501.2314 C5 H8 N2 O 33104369.84 34255495.89 40980252.85 35354510.4 38010300.32 40001694.31 43744791.89 11188436.49 8160451.515 3060834.27 C34 H72 N6 P2 13349013.54 4614895.292 13380404.31 8612189.981 9091153.571 9417390.857 5913417.239 56879.42919 64230.44776 55452.83559 C43 H78 N5 O3 P 27070360.65 9242932.018 19120645.57 17746928.84 19091625.59 20664750.06 11512645.55 88228.62434 101727.4185 85493.11089 C15 H31 N3 O6 P2 S 12760361.48 13701241.83 13177145.42 14678219.44 11097302.66 14230259.04 22411273.11 250692.5305 259788.6338 193552.7562 C12 H12 O S 18886631.81 22662718.62 20360753.94 21647191.35 24777099.33 19469598.43 17533394.69 277192.444 287605.9181 216193.7032 C5 H8 N6 O4 20605901.41 25612555.55 21568431.54 18726643.3 14878038.94 24156001.78 26905173.47 176554.6302 271366.8867 145388.3003 C7 H8 N2 O4 (2) 27797719.47 49219779.61 43119485.84 22688245.84 41790085.76 38357594.43 5564121.728 12254920.37 40506326.74 2367248.175 C5 H7 N O6 23460297.52 29846903.84 30714067.6 13645211.5 27860150.6 23813500.59 2753346.821 4785658.683 12386280.41 4718978.883 C15 H10 N2 O S 28893090.34 24466252.19 25923298.8 29657543.32 25447312.97 26002886.46 24842103.58 299444.3834 256840.4554 415898.7718 C4 H6 N6 O4 20054565.87 24413828.81 3991092.302 14594589.44 28814054.15 19670549.97 47810398.17 307249.0168 385862.5852 237704.3903 C13 H31 N5 O6 S (2) 8767089.755 10616396.4 8236243.557 12684168.81 9537089.755 11052775.06 21993578.5 106790.099 107424.505 99658.74524 C32 H57 N5 O2 11269507.95 671660.0116 13244084.78 2301345.8 3353008.571 1396511.394 9970247.341 85702.4249 156878.5992 90287.05874 C16 H28 N2 O3 16370358.06 14474884.55 19004455.15 12935587.85 17528995.72 19180194.71 895997.295 3451525.906 5417772.899 1539406.455 C10 H16 N6 O9 29712620.16 36917486.21 35371772.15 44477328.63 26570534.51 32402587.01 24176395.77 6733076.06 9148983.644 8041689.481 C43 H74 N O7 P 17557083.78 5301564.885 15477875.01 9321727.048 7907326.784 11560337.16 10565259.6 86024.15402 99185.66889 83356.98979 C57 H69 N O8 P2 10057881.81 2036667.438 8622224.781 3187925.888 7763084.184 5066982.938 3411292.68 44648.34338 47312.17693 40442.21658 C16 H33 N O2 4655351.904 2483086.938 2361477.676 5464984.161 16697873.97 16454214.53 8072744.578 167092.5873 198959.1082 234000.3429 C20 H23 N O11 13184439.18 14958563.78 15352124.55 16478748.01 14215715.54 18131752.41 24064476.83 1739112.282 1219437.93 917169.2814 C35 H73 N8 O4 P 16586418.83 7497549.169 20387644.28 12837005.31 15783317.48 14850305.82 7716039.247 117669.3574 124545.5336 104669.7662 C8 H12 O4 1967552.056 5215490.908 5344427.254 11062087.28 3269645.05 11482956.49 2895549.811 1000926.231 974970.6498 884411.5 C14 H25 N O6 11045875.68 14565915.74 13530479.62 8043004.777 11285563.8 8440728.958 6617022.344 3183703.985 4201723.03 2998710.239 C8 H20 N2 O3 13076469.93 10874148.34 12286878.61 8444932.899 10180798.53 12962122.04 21138517.43 118003.2956 129926.7535 85162.80693 C6 H6 N2 O4 (2) 12273369.59 26197170.72 17845549.21 3912618.107 15940901.5 11760278.21 312005.9491 279744.1937 7791107.027 231162.1316 C10 H21 N5 O3 22408780 25289436.28 22966198.12 20930379.26 21580730.4 29452201.09 24521372.6 113891.5613 111593.9021 111275.4305 C15 H30 N2 O3 4319888.64 7336018.469 2416677.497 1514008.626 2607609.144 6905398.144 2977437.118 380895.3905 705289.6535 706041.2206 C13 H23 N3 O8 (2) 7274185.266 11274230.71 9708740.102 3694562.311 8829642.319 6955008.755 167023.7527 842003.7471 4259829.362 154733.2319 C43 H87 N8 O4 P 20828499.82 12285353.45 46994875.37 23340312.52 21378453.92 18768634.05 16851601.95 138930.9433 147049.5705 123582.4659 C7 H11 N O6 53448975.06 47164660.2 48568581.89 29807877.94 41394970.76 42615507.25 4278003.912 10328665.31 19008149.85 7252241.841 C8 H14 N2 O6 17593314.64 16991292 13761182.15 16070432.9 16526387.78 18400790.54 23092037.08 4252508.842 4605618.064 1962477.746 C15 H31 N O6 8118431.813 5029239.531 1077061.853 2121432.225 571236.7691 3050087.178 1847295.375 694453.6418 203077.9538 320782.2949 C9 H14 N2 O5 21247267.13 24969814.52 26842683.17 20811110.28 26639735.68 22016270.42 16916612.21 3611194.555 6067908.22 1979865.084 C17 H47 N9 O2 P2 3077908.744 1971608.702 7310622.499 12506655.98 2682833.053 11557163.1 6651284.922 67220.55913 149758.1578 78213.81938 C36 H79 N5 O13 12315646.7 4527463.262 13626193.4 8134663.919 8146370.936 9707091.545 5539360.164 78818.17776 90877.1934 76374.4336 C11 H30 N7 O2 P 7687542.71 6789825.486 13577654.3 9347817.004 12455530.94 10080768.82 274215.6206 154963.7549 231876.5977 121210.345 C10 H19 N O7 9694987.457 10578761.6 9856663.086 17616334.54 10400771.54 10156154.74 7491460.166 317266.7311 328541.4093 539483.3444 C17 H34 N2 O3 4308796.768 4522958.684 3131620.456 2096185.21 1440534.739 8620051.064 2770088.237 446254.7485 1065658.503 418092.6189 C34 H77 N5 O7 P2 14360065.8 4978882.056 12944560.75 7447047.596 8856772.364 9937125.569 5339646.519 83266.22624 96005.78395 80684.57109 C30 H53 N5 O2 7783367.799 589811.5535 9568492.671 1139184.405 1975252.67 1539898.142 6399685.185 210194.4752 59223.36251 276667.7525 C5 H2 N2 O3 9959549.355 13154015.48 11578708.26 5704199.315 11311866.94 9103654.617 361754.8702 733272.8657 5656723.759 259186.4723 C12 H21 N3 O4 6724371.013 8024162.544 7233068.87 3076737.311 5790434.968 4638183.776 149822.3125 342640.9734 2616503.605 110646.4013 C22 H49 N9 O4 S2 10554292.98 2033762.396 11891764.26 5073488.377 7669749.214 7541405.845 3515292.43 85688.28928 90695.60625 75419.52289 C19 H45 N8 O3 P 9010689.828 7012171.442 9779871.675 8771168.724 10373168.82 8577539.682 8617947.695 307410.0192 570093.4515 284950.7345 C12 H22 N O3 P S 15469497.92 18041639.41 18599776.34 8968836.191 18281881.8 12998959.69 2116470.244 3574542.226 7113195.601 3324479.886 C42 H83 N9 O8 P2 6632637.832 2386603.92 5845962.397 4009145.313 4456255.016 5049825.813 2899975.423 52961.87851 59806.59827 51633.54105 C21 H45 N3 O6 S 8802786.875 2786313.69 11518198.31 5814046.741 7205985.868 8039559.374 4349614.999 176396.5217 176412.4172 145394.4889 C6 H9 N O10 22003326.54 24370703.31 25529239.72 16819995.46 12103820.84 14206985.06 17440426.86 90258.51516 98079.75655 108105.6053 C33 H65 N O6 4684654.934 197815.6507 6350088.314 1506225.222 1811155.274 669204.8719 6369283.868 105406.3927 60756.63529 190712.9067 C10 H20 N4 O5 12059514.21 14478153.24 14569015.6 14764844.81 14167902.54 14473770.43 3001519.392 217771.9678 240983.9477 188051.9321 C15 H36 N9 O P 7616181.173 3454022.213 4257449.038 3103926.996 1806795.861 5108125.278 4182389.216 118033.3385 168398.6067 196489.3775 C12 H21 N O6 9040264.331 11047338.49 11563491.51 13336421.32 14763984.1 7871914.739 10665564.95 262877.9547 271061.7844 205118.3638 C12 H21 N3 O2 S2 13887353.2 22733377.15 22040665.11 8177412.518 24010231.61 15694225.85 716297.1869 3723546.819 18852698.81 356392.7712 C20 H43 N O2 10614733.58 3407718.607 16070343.78 5558896.627 7915912.57 7707663.901 5089045.364 203798.9732 190860.047 157251.3501 C15 H21 N O2 P2 10066159.19 11688966.39 10660784.94 13028818.8 16847670.5 12723225.15 8446959.133 3455981.607 3448353.233 1935010.641 C10 H17 N O5 4037433.702 4465442.677 6790486.736 5872575.156 4703453.485 5536600.225 6974099.57 175466.4197 141257.6146 62565.62017 C9 H20 N2 O4 9034327.539 8378540.824 9051709.217 8453106.709 8094422.783 8609742.892 12731386.24 113748.2878 117798.7145 110998.0877 C27 H44 9860093.023 10386541.85 11148956.11 10853914.95 11748226.71 11693019.45 10333796.68 303292.7457 303320.0762 249988.454 C5 H2 N10 6326171.054 7226380.828 5687560.943 8004048.438 12484234.56 5747096.629 7052900.887 127744.9865 117568.6897 96793.2856 C28 H53 N O8 S 8433690.414 5221644.086 6177346.933 5518689.916 3110817.267 4677445.976 4748678.129 1769594.261 935038.277 283825.4548 C11 H19 N3 O6 5860334.273 10723813.62 8450396.639 6030044.302 8849240.978 6665530.445 4839500.721 1281775.231 2646323.733 361781.8328 C8 H16 N9 O2 P 7516280.227 10385058.36 10942693.95 6228982.372 9604542.155 10380339.86 9966578.675 448155.5732 328590.3208 227566.1404 C6 H13 N3 O 20927817.01 17250991.21 23166654.88 12102268.15 17281656.77 20068792.14 15541867.22 158242.5532 157481.3344 157350.1631 C15 H30 N O P S 8078746.127 10240795.66 7465863.8 10286252.33 9132441.242 8683069.831 8670206.49 205757.6137 198918.6581 166273.9892 C16 H23 N4 O3 P 6763130.864 7242088.368 7144765.793 8342749.092 8788699.372 5844455.858 7715662.965 205653.7585 258272.8881 146416.301 C35 H75 N9 O4 S 7637627.17 2873743.259 10468854.16 4886252.124 5696683.089 5631695.168 3403618.874 92035.55534 106116.802 89182.00864 C16 H31 N O2 2698072.916 1532715.357 2308365.825 6941634.03 6043046.614 4233304.739 5679037.948 118139.5937 104530.0503 100128.2309 C14 H27 N9 O5 P2 6682188.014 7045079.804 7399095.855 2847499.631 5506558.658 5383823.659 728760.8905 755113.4229 1235851.468 520252.8962 C29 H69 N9 O10 3146678.803 3279795.538 5425634.875 4606708.176 2575788.617 6621617.835 3070454.961 68722.59408 79237.00662 66591.86176 C3 H12 N9 O P S 4925908.672 6202667.713 6651585.588 6258692.727 5840114.918 5748489.076 6797904.766 233134.9465 241893.2832 181831.4623 C23 H40 N4 O4 5224250.246 4111929.517 5410390.703 5207171.424 5808339.787 4558827.045 4407545.912 200262.999 357640.6105 316310.7209 C16 H29 N O3 4134947.543 2964734.03 4243553.308 4086179.649 4488653.102 4868771.879 5189065.051 992743.6279 1469258.336 767505.761 C20 H15 N7 O S 6014241.682 5918922.9 6591913.988 6126311.609 5698386.838 5885290.209 4650486.098 347388.1823 391503.4085 273104.9611 C10 H26 N4 O10 S 6608995.132 8905590.39 9262860.201 3853564.794 7873185.716 5400902.738 4095311.519 182323.3566 264253.8574 120043.7193 C23 H24 O5 S 11783093.31 10706871.25 12776249.16 10208903.41 9735863.008 10750758.26 10439994.17 496512.2826 581825.5488 318211.0806 C15 H25 N2 O7 P 6003994.338 7511938.9 8427401.617 1602233.971 6358584.778 7367825.105 2845778.674 411562.689 669708.1887 159558.7633 C14 H27 N3 O5 5971252.058 7348207.446 7188005.298 7697635.654 8022918.238 6284243.237 5765708.328 118970.6441 128199.0816 88548.34727 C16 H33 N O3 4414513.312 2066192.762 5351419.82 4794188.402 5101811.487 5786491.743 5587963.437 700853.8434 716527.8266 1405336.055 C38 H83 N5 O13 5203691.781 1221526.658 4856270.682 2802684.566 3645678.51 3376625.523 1444268.654 73465.40708 84705.46005 71187.62466 C14 H22 O6 3284115.576 4634050.725 3785678.648 2140588.402 2997704.493 2248906.057 1428765.437 705555.777 1147608.534 657697.5851 C9 H25 N10 O5 P3 S 7568647.096 7740928.724 8066635.427 5506006.904 7658011.739 6423372.918 8676135.731 257661.4299 331160.5231 125085.097 C8 H11 N O6 S 10805816.27 13322996.39 12818625.04 11757176.49 10710319.98 11086269.1 10390151.47 113899.4739 109319.9214 114909.7103 C19 H47 N9 O3 P2 5609944.24 3156930.833 5715036.651 5561417.189 4544163.415 4918750.802 4340397.54 238573.5983 233907.9128 219928.6093 C22 H39 N4 O2 P 3828179.942 1515610.703 3210289.202 4340535.536 887013.6721 4635381.755 2122280.855 213367.2141 209194.4795 196692.1529 C7 H19 N8 O8 P 7745529.142 8702321.845 8662775.025 8365830.399 8664213.948 7962226.173 6545037.611 155860.2187 156546.6839 126356.0393 C22 H53 N7 O12 5470053.873 3038497.158 5049862.823 3628633.66 2507941.648 3595209.803 3327111.119 305764.657 130992.5684 96141.63623 C6 H9 N10 O3 P 8584985.127 7999958.454 7967750.872 7716691.159 7613431.391 8750406.456 7434327.023 2092580.212 2335597.264 792856.6625 C14 H31 O P3 6000710.954 8319727.249 5796653.874 7809837.208 6804439.438 10622324.86 10708978.71 77908.83462 79760.11228 173345.7034 C42 H81 N5 O7 P2 4888460.474 1183281.239 3967975.69 2485618.235 3501144.068 3357354.035 1866665.12 79184.79718 91299.90482 76729.68604 C15 H30 N3 O P S 5946502.41 6073300.322 5236006.767 5588128.964 5760495.728 5595987.321 7807775.599 138354.6877 143545.52 115535.9999 C12 H18 N2 O8 6130616.595 8203281.868 7708942.589 7127655.239 7757744.748 7707236.925 6045345.309 1878947.237 1963391.105 478091.032 C8 H24 Br N9 O2 5165768.447 5172153.528 5079623.33 2696567.835 4031910.808 4419326.466 536505.4609 554681.4956 1666834.631 455645.2782 C50 H74 N6 O8 3440204.179 902429.764 3416254.42 1890680.183 2166673.428 2633077.923 1806094.683 49046.5725 51972.81556 48805.76179 C H3 O2 P S2 8741373.128 7042015.105 6775900.794 7709752.033 7177468.883 8032413.461 9761819.578 1365694.773 1625450.433 2265943.497 C9 H11 N7 O S2 6962668.701 4522648.635 6066293.112 6336704.252 6579130.668 7832188.973 9432539.671 245355.1287 271507.1554 251528.7327 C47 H86 N4 O5 11533920.25 440978.2681 3358159.192 1758512.22 4502431.722 10422531 5835754.949 114236.2743 120911.8333 104214.5102 C45 H76 N P3 4787916.755 1507411.316 6080363.018 3304172.26 2681403.969 3388689.357 3529980.46 74166.79077 85514.15397 71867.26206 C3 H9 N10 O5 P 8671449.872 9351530.951 10161740.01 6697185.448 4764500.544 5612992.464 7096951.69 84556.15826 91883.26888 83281.04356 C9 H11 Cl N5 O3 P 3274492.843 2804638.46 5270540.456 1144025.828 3958920.371 1819054.6 379080.8703 354953.252 511395.1748 310152.6606 C20 H45 N10 O2 P S2 2329860.585 1975159.135 3860504.479 1496689.874 2863258.898 2936302.702 1908674.429 154049.2073 153971.8328 154631.6662 C14 H28 O13 3597893.829 2952206.434 2320107.365 2991285.533 3306382.873 3039271.082 5564388.352 140803.7068 132457.0947 107028.732 C31 H76 N9 O6 P3 3424147.768 967336.9001 3002413.931 1900939.205 3623802.736 2294984.224 1313524.235 76619.65455 88342.30075 74244.07522 C48 H73 N7 O8 2393634.683 591569.1815 1830129.123 1089836.77 1560121.126 1339238.143 523774.4162 52097.66235 58830.69201 50791.0003 C17 H36 O8 6609529.358 7815288.216 6849297.756 7545512.613 9301575.914 7516566.068 4209694.421 126593.0748 134995.2278 129277.2922 C6 H O4 P3 S 6066094.401 4760706.562 4985764.879 5200469.558 4888859.082 5661544.465 7225625.787 111974.5392 94850.65156 196350.1596 C5 H17 N6 O3 P 4552437.333 7575256.582 4208924.185 5444674.998 5474546.302 4546837.394 3258960.025 297385.1636 328213.0917 255347.0014 C12 H27 N O7 7375216.348 8518185.833 8121262.362 9181347.804 10281868.87 8043103.942 5607537.126 150716.9977 125361.9449 96655.48115 C16 H26 N2 P2 4183515.667 5042444.297 4172231.826 4710849.591 4536329.119 5921528.569 4761700.816 242741.8384 234954.9019 194502.9669 C11 H15 N O10 4134133.737 3697491.852 4564713.797 3746384.959 3636704.409 3815708.662 5168128.528 75000.5547 73487.48642 70174.40025 C50 H69 N7 O5 P2 S 2205079.074 403420.6227 2205092.457 783172.1063 1548496.083 1006540.373 797704.3722 43888.61138 45342.50968 39754.05564 C46 H72 N5 O3 P 3891845.179 1466703.648 3100132.816 1956628.737 2201664.883 3164147.492 2645036.74 61995.4455 71480.61844 60073.28728 C18 H31 P S 3723390.832 2372700.544 4218734.705 2100031.926 2762551.465 3278300.139 343668.9274 87694.35026 130731.3772 80001.06641 C19 H30 N2 O5 S2 2683830.006 3390139.764 5968252.912 2343268.017 2804172.45 3999994.57 1533789.289 143955.3663 136321.6194 114097.8124 C42 H81 N O3 3764537.303 995401.7479 4223698.486 2817016.761 1482582.431 3764596.006 3241250.87 81301.49505 93740.45302 78780.75605 C12 H19 O P S 5537135.725 5577064.301 6570100.76 6208163.65 7006540.228 6352304.043 3029655.96 1469468.782 2793613.567 151964.7723 C27 H58 N9 O5 P S 3046155.802 1614072.655 2905459.172 2125423.73 1142865.615 2042775.528 1899988.429 101026.2461 96560.40434 87893.03567 C30 H45 N9 4146405.754 2168013.121 3787806.788 3566363.439 2894134.518 2771064.332 1694100.836 771583.8905 722445.4504 1718593.411 C40 H31 N2 O P S 3286201.487 3044487.73 4178465.787 2074958.996 1746567.615 2592958.812 4561912.509 115591.2363 119274.0237 107741.1826 C41 H73 N3 O7 1951246.183 1341741.435 2152493.097 1062068.999 2197911.609 3259933.73 1160390.048 68333.2603 78788.1056 66214.59922 C7 H20 N2 O6 P2 S 1960692.518 1459682.65 1516541.553 1434724.313 1281814.904 1691159.147 2388031.809 597103.9492 339457.6367 244378.6989 C3 H8 N9 O P S 3133414.33 3171831.574 3435484.409 3060047.75 2768335.35 3678422.683 4929726.096 95751.09558 98011.49585 91650.93187 C7 H15 N O6 S2 5360831.596 5831916.206 6152019.409 4010919.943 2424075.422 3348147.517 4226382.9 85660.13763 92663.55811 84368.37482 C25 H31 N3 O S 3213183.781 3614888.917 3755503.962 3466660.367 3677736.835 3397308.76 3358383.572 231929.0767 224489.0037 185838.9712 C13 H28 N2 O3 S2 3543371.674 3753596.493 4712397.358 4040977.28 4185302.877 4314008.413 2439865.032 109304.0832 109161.0277 107295.09 C12 H28 N O11 P 5864158.012 3495985.042 3660531.535 1992533.237 2686670.584 2262048.17 3665852.055 723672.0451 1106296.961 802341.9548 C7 H11 N O6 S 2458999.984 2444481.111 3007051.259 2588718.015 2582789.371 2678051.095 3111077.556 102072.0267 103365.5353 96265.90537 C7 H18 N5 O5 P 1247164.325 1259107.056 1247258.26 1203368.951 1206350.964 1395721.592 219258.7161 90094.99654 100184.9369 50128.86478 C23 H23 N O2 S 2090867.602 2452210.779 1913069.517 2550377.095 1898622.63 2108560.936 2267251.142 125504.6833 126092.6422 101886.091 C17 H25 N O10 2241682.282 2220415.888 2068118.218 1860916.023 1798872.752 2346479.77 1859669.693 60636.4771 66803.0015 60327.44196 C12 H22 N9 O4 P 1226927.945 2220542.328 1700111.952 1286886.122 1545307.514 1097247.316 626405.7971 106685.5913 111326.432 91654.08886 C19 H31 N10 O6 P S2 1395440.656 1589691.187 2012991.189 981630.7323 859965.5471 1530530.436 2360484.406 118370.5638 117885.1278 108111.4293 C14 H35 N10 O3 P S2 2591338.558 2824549.382 2824924.214 2659542.142 3055692.803 2345017.708 1500923.937 105310.9638 108172.4363 106323.397 C18 H2 Cl N2 P 1631641.625 1542711.734 1463429.19 1022947.354 487324.4808 742468.6907 1245355.623 57334.61028 60392.06283 56316.24312 C7 H4 N3 O8 P 1701958.624 1756666.065 2202130.052 1734767.435 1823368.871 1831214.735 2642285.536 85306.55096 92698.68595 84020.12027 C8 H10 N10 O6 S2 654964.0393 901812.5578 1076713.708 462545.2308 123377.3473 376680.2719 728406.5499 52790.34243 53190.32908 51994.25917 (.+/-.)-1-Amino-2-propanol 54683167.93 61200012.79 54814896.53 67431090.86 60726795.05 67800853.06 63816524.05 1092319.477 860476.7908 1328673.282 (2-butyl-1H-imidazol-4-yl)methanol 61511217.65 65805464.08 62537179.54 70821516.32 41788436.05 52976559.48 16898107.49 17236068.2 18287342.11 11726643.39 (2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propyl palmitate 181957688.4 73926830.62 202470293.7 115712651.9 126629733.9 140381078.3 114009968.3 106794.8112 123134.193 103483.6563 "(2S,3R,5S)-3-(2-Aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" 597245731 749080632.2 625256065.4 331064009.2 554148431.4 505080600.6 43586736.14 84043367.22 270228270 27330472.12 "(2S,3Z,5S)-3-(2-Aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" 324927164.7 419818675.8 344023871.2 168234461.6 282192467.4 281019269.2 12846148.01 38554465.3 110231277.2 9678187.993 "(2S,3Z,5S)-3-(2-Aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (2)" 63654212.82 95518914.4 76646157.29 39432729.24 68328618.54 64859817.61 7155536.862 5855983.81 45536142.92 7533662.448 (S)-ACPA (tail) 66551210.63 93372567.47 73619498.43 42924853.21 68892481.75 62329043.5 12456830.29 17892453.69 50229854.16 9815335.756 (S)-ACPA (tail) (2) 55109722.45 71650431.99 72287446.99 22054133.56 48564938.17 44686851.95 4840626.28 14382018.19 37075760.2 5783044.124 1-(sn-glycero-3-phospho)-1D-myo-inositol 4171722.743 3500699.248 5256383.363 3645204.791 3440768.027 4318622.137 3903649.767 203832.5547 379180.0712 119885.8929 1-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine 34038379.55 10077180.84 38917812.58 18836257.53 24276574.83 23289263.21 11303225.85 150707.6341 149046.8588 129324.454 1-carbapenem-3-carboxylic acid 30713054.87 43788689.18 40686792.35 35230887.39 44224600.54 40731168.87 21989852.46 12951140.38 17411370.46 6993075.423 1-METHYL-L-HISTIDINE 471478651.6 424448070.7 488415653.7 299538205.3 457785712.7 462552475.8 351172361.7 2905189.811 4340698.637 234407.9346 1-METHYLADENOSINE 80764350.03 80319905.51 80811006.8 79547817.95 72669783.15 78320281.53 78418704.47 585143.305 647491.661 208653.2699 1-Methylguanine 116196604.6 116887705.1 116726993.7 108686437.5 115227265.7 115717554.4 98003745.84 615425.3348 654156.8238 456326.7396 "1-Pentofuranosyl-2,4(1H,3H)-pyrimidinedione" 29239713.84 34990679.69 32637077.04 22313052.7 32885691.68 30962490.01 7537487.655 10180018.52 28408665.89 6394045.786 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion 2927908.471 2135941.603 6206401.7 4130400.502 3796660.557 4113644.82 2492799.492 81766.43331 94276.52585 79231.27898 "2,3-Dimethoxy-5-methyl-6-(3-methyl-2-buten-1-yl)-1,4-benzenediol" 2311263.329 3890144.668 5073439.572 3407722.284 4590867.444 2625086.986 637351.9471 95176.16017 62309.82313 214987.7706 "2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose" 71703084.98 71288849.85 83777126.44 86206029.28 77454331.06 64609555.67 97958414.12 232245.298 256214.6666 193883.226 "2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose (2)" 27270484.92 35181485.83 32578830.34 23247201.26 32400077.77 29493241.4 1172968.591 9517967.269 35197880.04 690977.7795 "2,4-Dinitrotoluene" 22570622.48 44050840 29929976.44 9388679.983 24250997.71 15910385.31 697769.0649 1060765.754 13554692.27 981182.2403 "2-Cyclohexyl-4,6-dinitrophenol" 5481406.735 5649657.6 5217838.346 5799858.908 8376387.146 9148680.477 292732.6439 4438779.147 1058156.145 1106674.576 2-formylphenylformamide 74373649.4 58828364 72632278.73 76035743.46 53970711.62 55047672.03 120905420.8 542979.882 618969.9743 1468784.725 2-Hydroxycinnamic acid 92018974.77 108477087.5 97726697.55 102251486.4 91273748.35 105891652.2 158098263 838124.5508 353678.0457 593231.5154 2-Methoxy-5-nitrophenol 522161402.3 703427942.6 644041456.5 399277999.7 632831460 565909127.9 215546489.3 158011278 228914577.2 123333110.5 3-Buten-1-amine 158818107.6 171131119.6 183689784.7 166867677.5 157917262.9 181015057.4 245552771.8 30761066.06 30728078.33 31789337.79 3-METHYL-L-HISTIDINE 334234735.8 285685945.5 284823558.9 226671306.7 284089885 278278220.9 300260476.7 460795.4151 477514.8709 364543.3123 3-Methylinosine 15169056.97 15880623.44 13285589.61 11130876.33 12732285.68 14924936.52 13841391.19 775016.6892 929659.5756 556533.5788 3-ureidopropionate 20220246.6 29991518.68 35361126.5 23833790.49 24789906.81 18636294.1 21523047.67 281209.1571 306944.8368 216507.1119 4-(Methylthio)-2-oxobutyric acid 128787605 137029405.3 128419599.6 141543528.9 153461354.5 259411950.5 154984264.7 276315.3515 284917.5098 215603.2934 4-guanidinobutanal 31590723.81 36631701.71 35841234.93 39821850.78 36868527.54 37595251.8 57166793.62 305124.7234 307749.4264 280205.6331 4-Heptylphenol 9443652.194 8099439.149 15054585.53 17239202.84 21089043.77 12122165.32 24795857.67 5386378.023 4637183.896 4833643.148 4-Hydroxy-3-nitrosobenzamide 35185985.09 43127816.36 34709272.37 19102767.33 29979673.66 30304201.9 4017958.994 2542493.149 12564358.4 1252761.703 4-Hydroxy-3-nitrosobenzamide (tail) 27623146.83 37721705.94 31595537.71 12856803.06 22103590.79 20362187.21 3193933.865 5976485.276 20083426.44 3991320.42 4-Hydroxybenzaldehyde 45549593.16 55229809.43 46847491.88 47989831.46 41588541.82 51024941.82 74793019.77 1204290.013 359772.1591 1450857.577 4-Hydroxyphenylacetylglycine 4800648.798 4350542.014 7333844.313 3977535.078 3624718.145 5768992.324 6668615.564 242169.1381 244834.6973 193319.5867 4-Methyleneglutamine 457154291 453361754.6 522811535.5 492370652.3 512454988.2 537091122.9 642826573 24984743.21 23101224.92 24454457.12 5-Acetamidopentanoic acid 25097807.68 32562646.01 23813998.85 28349768.79 22333906.12 38163263.56 24712388.9 806432.4301 1150579.061 1728299.452 5-Methylcytidine 22401952.36 23388424.37 23375541.33 20908449.2 22077745.01 21728577.42 20176514.85 879207.9137 785787.8242 350006.8512 5-METHYLCYTOSINE 67889813.03 66397728.64 66458634.88 76807656.49 74502170.47 70224811.97 53201632.33 3567274.972 3666338.57 337717.7452 "6-Methyl[1,2,4]triazolo[4,3-b]pyridazin-8-ol" 60292413.8 58636239.12 60450166.53 40426757.35 58227743.87 69502487.21 47905735.9 681872.7749 777649.5456 429909.0302 6-methyltetrahydropterin 23573885.38 25415982 185253.6995 15872862.6 27072312.83 19296924.8 15104407.38 347191.9594 451876.3706 191655.1529 7-Methylguanosine 51803584.38 51597940.49 53866434.51 46223655.51 50893337.01 52127104.88 45390211.15 631931.8319 682789.4984 476300.3218 Aceglutamide 25079203.28 34394865.75 29688330.43 18479995.57 32631712.39 29417218.2 4984741.648 6455516.63 13837998.41 2714810.848 Acetylarginine 14134999.66 22634739.76 30845024.68 17358409.05 32778928.43 26792522.88 13627772.7 251702.6755 301313.3762 198853.744 acetylcarnitine 1145907163 1329262525 1518636018 1229245907 949457479.3 1362980000 2504707250 1575850.088 504781.7515 534106.235 afegostat 60473358.89 44550339.02 53931008.97 49795002.73 53678555.5 56962556.23 72382001.9 347474.4532 1042429.396 2493223.027 ALA-GLU 257807388.2 333790093.3 349113054.5 204987537.7 385775608.6 330275848 32562465.73 49883356.85 267067425.3 20487080.28 Ala-Leu 33591435.94 30553568.16 32179469.46 28478702.25 29258065.91 30939481.56 26362582.35 389832.5058 401968.6427 304178.4385 alanine 319134019 319123535.3 395204969.2 324423406.5 330818331 396604742.5 394595307.6 6429129.888 6409492.679 4677362.448 AMP 45754008.42 21565514.92 32430311 32226697.11 46235760.52 28734925.28 21798838.03 238154.8972 239239.9187 182381.0844 arginine 2870299882 3358680339 3281555232 3711186997 3388762410 3553396536 5443294063 28537262.36 33922816.86 29337289.17 argininosuccinate 9401901.845 10396772.23 14171163.17 13600991.93 11700408.36 11887156.05 14370263.58 162936.7363 153278.1147 123852.6505 Asarone 5582551.494 6780117.084 4065012.495 2974588.783 3930063.846 3781586.06 2538702.082 100610.6103 89238.88646 184110.4605 asparagine 158253319.3 168846520.9 140961044.4 143786824.3 129983690.3 175636575.6 255617001.4 4252959.585 3446153.152 1478583.261 Aspartame 14097762.25 15265333.96 14296910.03 16108981.79 13581123.48 15234319.18 34671584.8 119660.7357 133061.8093 66579.2449 b-Ala-Lys 1841644.121 1696371.851 2004962.38 2186353.092 1922502.091 2370248.381 1999336.468 61244.34558 62424.42018 60320.77517 bacimethrin 15659383.85 19471562.27 21217144.97 9762537.124 16016885.11 15422823.88 1531933.014 4312058.588 9292500.905 1133860.44 Benzoxazolone 12431496.31 10228555.63 4754600.412 7911154.724 9787084.986 5554232.342 10616611.34 241471.7219 273242.9499 218440.781 beta-Hydroxyasparagine 63427363.51 93990536.89 80213438.12 27239102.62 66101603.97 48235978.8 14453707.21 10960853.78 11982351.67 9985437.205 betaine 6893740336 5409178710 6285953288 3976772572 4526520952 5967007006 13260161146 218222440.8 216665763.8 215413208.1 biotin 64227514.91 66681904.47 72517111.72 59530760.71 50218644.21 75507526.38 60019291.01 960435.0278 976979.6962 654309.5557 Butyrylcarnitine 128211461 166368982.3 168517162.5 131848178.2 134367602.9 136554811.6 239262200.8 1271321.044 1428570.987 1104388.68 BZ7175000 881107953.4 1205212030 979924584.1 479461303.8 890608355.8 803287650.1 26368166.78 37539296.65 425844570.2 14479214.49 C5 Carnitines 49239846.41 81192844.64 82137014.4 88304695.23 56426313.67 70216797.83 160378056 700758.6388 898088.4473 612312.0582 carnitine 4114415769 3898032927 4447086418 3607812586 3310720053 4126159509 8618160507 10076523.96 7139054.046 6773542.705 carnosine 9162608.65 1978941.136 3255897.658 9704955.302 8443865.483 8331545.852 6865081.838 2450816.287 419181.8244 290683.1492 Ceramide (d18:1/16:0) 2476361.018 1653678.701 3336874.08 2728390.46 2140231.629 3574061.95 2378710.261 58734.62883 66325.41084 57637.73344 Choline 2684245396 2854010312 3311917550 1970379445 2805514996 2775555957 2769879278 4627064.723 4457551.534 4747081.253 citrulline 352832700 351330852 404339071 384566464.2 396479638.4 418357716.1 505861792.6 19822545.96 14867448.35 12765171.46 Clavamycin E 131631066.2 223712802.9 186976008.3 77066370.12 171869903.1 134314194.4 1028220.323 18799660.15 66310482.77 1971970.397 coformycin 9404270.642 9095688.63 7465110.613 8074121.302 7761171.501 10347927.1 11306948.37 159584.684 203958.2325 125843.2172 Corticosterone 1907715.233 2472571.868 3024368.218 3874070.637 3353091.659 3606680.847 469452.011 262955.1361 313610.6335 252510.3368 Coumarin 24434659 27619214.88 26684191.55 26036425.86 22897429.98 27731639.51 42825142.92 332509.509 344574.2516 256721.3782 Coumarone 26080164.67 32378490.76 27963409.47 28612920.83 25419352.77 28710091.28 45270809.64 341281.5858 353664.6136 263494.0557 creatine 13763865707 13589786059 15992375826 13437228759 14184712107 15866989763 16754040159 21179559.05 8871718.101 8953251.201 creatinine 546963378.3 653965016.2 632420523.7 577798103.6 557780062.9 616507249 534817818.6 2170718.127 1591634.517 1667998.435 Creatinine degenerate 111171751.7 108182962.5 127738375.7 108257998.7 108561236.3 124538355.8 134319216 289594.7512 360537.3086 208610.8908 Cysteine-glutathione disulfide 12216483.63 10011803.08 10883410.54 10413572.26 10820904.95 11085559.99 11819574.91 135069.9792 128690.4313 109501.3708 cystine 7661486.084 7998672.843 9864961.853 9359841.213 7663000.725 10674720.14 14027418.89 128835.1738 138828.7932 106271.347 cytidine 264479434.3 321298451.6 344349892.6 187601179.5 331837127.2 257603693.2 168163636.4 4547024.317 693363.5978 184407.1848 cytosine 539051086.8 641649849.7 696690675 392323255.2 654828366.3 527342787.9 352871190.8 543574.9471 885381.0513 2560172.486 CYTOSINE degenerate 230113028.4 233537932.2 236971530.3 236182729.2 249165847.9 229976072.9 229411200.1 451606.4843 580429.2851 228848.4498 Cytosine degenerate (2) 47559601.95 49133348.58 52819080.77 44126714.98 47036764.54 49172139.07 46413487.14 1333284.209 1020737.823 260820.408 D-(+)-Pipecolinic acid 18431595.38 19047582.43 17976979.52 18468338.44 18032281.44 17960263.9 19121749.11 1784127.409 1705205.002 1864037.383 D-(+)-Pipecolinic acid (tail) 32710492.72 33549210.09 30548060.01 32585803.61 34428699.7 30604026.65 30441229.62 1254717.427 1364608.522 1375993.781 D-(+)-Proline 79786303.85 80224513.98 84693003.34 103323309.1 87454618.47 94069429.07 141935245.2 12043283.76 11866534.95 7343945.695 D-(+)-Pyroglutamic Acid 5989542884 5920929929 5749815136 5840399789 6481121651 6032962870 5945973104 16377618.73 16970403.24 10607145.94 dCytidine 44397995.21 48671137.72 50338395.11 43187523.33 47482663.62 44425124.67 36124007.37 412775.5082 4091289.761 558920.2824 Dehydrocycloguanandin 8598250.541 9242275.228 7358433.137 10127607.14 6215349.606 12043857.95 17360044.36 270236.4414 286514.5656 208549.5008 Dehydroglycine 12208002.08 13191372.87 12233401.12 12504118.78 14406802.51 23460411.13 14458774.29 250714.6767 276590.2166 209301.849 delta-guanidinovaleric acid 50204703.25 51243822.4 79148400.99 34461786.11 50839448.33 47619505.27 31034978.6 399833.1255 416783.2111 291101.8782 DEOXYCARNITINE 31503819.57 29186174.26 33336339.02 21819481.58 28842248.97 32138973.29 35694801.3 469199.4657 337710.1674 214346.2352 dimethylformamide 133961256.3 118396202.4 129178707.7 126644792.4 119170314.5 131581729.7 120954311.2 2374382.673 3503305.589 2958998.744 dimethylglicine 90961903.92 85995949.2 75582425.42 83130845.37 70605078.72 79372076.27 122297582.1 25840642.11 22815715.26 28009040.57 "DL-2,6-Diaminopimelic acid" 42488718.32 46932489.58 49638586.65 49696391.64 57871865.46 48966499.37 45645468.46 1958536.282 4203626.688 175606.2633 DL-Lysine 4341795.781 4343265.156 3519585.165 4414459.071 4131581.057 4029544.29 5242667.703 98785.11881 101278.407 106854.6824 DL-Stachydrine 2713991245 2902549141 2221180707 2365246939 1863616174 2678841820 2293035934 2200863.497 4018083.54 3076419.579 epsilon-(gamma-Glutamyl)-lysine 53293267.23 53543217.95 44689100.38 54030042.29 52564868.67 48816769.59 67898938.87 96855.01335 99299.58667 93472.14556 epsilon-(gamma-Glutamyl)-lysine (2) 40315074.04 42501390.01 34002543.59 46947062.53 43867618.2 36932169.78 57170943.87 98766.19883 200830.2836 90565.06958 Erucamide 32437751.09 31483506.33 89080598.15 32635790.01 103174401 36431551.24 306062545.3 2448601.531 2059989.491 1942467.839 fagomine 27535145.24 22877622.96 27272497.51 24604289.56 26543265.58 25302770.03 31387072.71 1609667.523 1531816.019 3428369.603 Formiminoglutamic Acid 20188336.2 32492548 32341873.04 30795387.32 17708513.62 25760101.13 25457771.01 3788356.814 7753393.218 1845087.888 Fructoselysine 9798887.03 12000409.51 11073744.4 11205428.46 8600811.277 12804128.37 14867544.53 136507.0896 139993.2773 127293.7395 fructosylglycine 2604346.478 2591308.8 2943426.942 2247453.231 1761412.828 2194485.553 2748685.798 67738.35161 71350.599 131992.7926 gamma-Glu-gln 131248365.8 116462359.2 96011905.79 120650430.2 127293415.1 119322106 182173096.7 932852.693 1934070.97 158527.9543 gamma-glutamyltyramine 7084515.053 9607148.891 8600142.488 5925571.65 7632530.572 10087844.81 5155714.579 203290.6524 280412.7737 174196.1718 glutamine 5760371052 5643320818 5572947182 5672119562 6251717785 5824680898 5740977597 10723444.27 12727894.32 9190653.407 Glycerophosphocholine 420624129.7 379414673.2 469658664.1 338628227.7 363281437.5 361104339 513962478.5 2593166.748 2589703.632 3796775.264 GNK 8654241.575 7983047.76 9380518.557 5056959.441 7273162.343 8186160.033 8169228.083 163053.8968 151453.1483 125255.5527 Golotimod 10056426.43 9467364.638 9944084.877 8815060.957 8084221.63 10342403.24 14170378.86 249462.1893 257228.3638 194650.3128 GSH 2054012.957 7699718.983 1028279.165 4652866.138 466150.444 3934049.792 446542.3245 306784.3471 319506.7948 247262.5886 GSSG 4708940.165 1240674.639 2363850.609 2303973.872 1979467.735 1936356.199 1406751.208 85274.93789 89989.26798 81521.70466 guanine 80059773.65 100758746.3 98641034.26 63979732.26 84342265.7 68229930.97 62459896.75 253183.8181 299218.4443 242065.1737 HC blue 2 63690445.02 67597909.81 58355142.98 58876126.74 54599429.81 64034485.09 44174894.22 332127.5566 417106.6159 256951.7689 hercynine 146453536 104435499.3 152720572.4 147733005.6 132414475.9 161601087.6 61783657.6 416754.5013 463274.4939 1212662.948 hercynine (2) 85642074.26 60643681.1 78165323.07 56372844.69 48871115.5 58838967.49 10344685.02 535398.9362 1120679.527 2991400.63 Heterodendrin 12915671.17 13403024.93 16347657.54 15401645.8 17001005.61 14877461.11 13985283.08 365908.2742 265972.2767 199931.6697 Hexadecanamide 92510686.03 22102007.03 18408203.66 146414905.2 187570265.7 297748490 94837444.69 899556.1913 637181.9614 1166628.365 histidine 1216070743 1181523858 868911040 1009395636 1095670919 1181104183 1730569990 46356981.04 35062342.61 31830702.68 histidine (tail) 497724832.6 518659999.8 225074565.8 435583530.4 261637534.5 543782360 374966898.6 16965929.75 14776360.49 14504578.02 Homo-L-arginine 965086278.6 799518127 1063906933 594602002.4 839286138.6 950803233.5 734409403.5 162126.0566 161346.1564 161211.7659 homocitrulline 55241148.95 127357864 63531444.77 44779765.56 53612337.09 60969950.06 75455316.43 660262.3051 661432.4472 465620.2163 hypoxanthine 1376521707 1658241720 1777671480 955002119.1 1649001019 1280906510 969144632.7 501580.3686 648221.6411 1933901.584 Imidazoleacetic acid riboside 30356331.58 38222547.23 28043488.51 37516213 52765984.1 36273538.48 20306086.86 11360516.87 10915421.91 5042588.919 inosine 28230980.31 28315202.93 34866892.92 20382097.79 36656521.12 31435606.76 19473923.64 395583.1312 463556.8852 193142.44 kynurenine 28739729.56 26907570.04 28656442.86 17745644.43 32102739.22 26772182.87 22481049.52 645898.7827 862900.6723 313559.9765 L(-)-Pipecolinic acid 799243314.7 731018209.8 655300013.6 700927280.7 722324835.7 775691534.9 1024299323 8584407.233 5024335.276 4926583.623 L-Alanyl-3-{[(2E)-4-amino-4-oxo-2-butenoyl]amino}-L-alanine 11879719.93 19299081.67 17557647.03 8001171.558 16344386.21 13406122.18 709738.9932 2962619.085 14669656.95 314345.4105 L-Alanyl-L-glutamine 31896483.95 58482656.15 45287268.98 11471402.6 35879539.23 20950490.16 946778.0295 2538240.878 9533310.944 3041111.95 L-allysine 65845157.44 75638605.03 71086954.15 76752459.48 69371645.04 70551764.75 54851513.43 2534708.737 6522649.666 912446.9898 L-dihydroanticapsin 157882334.9 167018605.6 154869677.3 199504426.3 116148025.1 141990261.8 298546847.3 1203464.204 2999990.31 819876.5202 L-Lysine lactam 39154428.84 36420842.82 29037081.53 34357647.31 35252736.42 38634757.04 48028917.83 5634450.385 5602729.807 5692566.46 L-Prolinamide 26728816.05 25399614.78 26672350.24 32488342.34 28425818.5 31199532.98 44944588.71 4126194.743 3101046.344 2948569.329 L-Proline 29992748.56 33726167.64 32721040.34 37512501.22 33721171.36 36111724.45 51480620.43 8445928.687 8368568.074 8718621.818 lentiginosine 1181171710 1218080954 1095689154 1230480815 771271729.2 1102499840 883394731.9 3910163.555 1542588.664 4754679.285 leucine 478290706.7 529514016 541854419.6 676572786.7 708668659.6 673978614.3 714178488.3 13622153.05 12751227.47 12985223.61 lysine 1046475447 955063871.3 841404111.4 896870498.7 952113528 1038998401 1302707766 1557920.734 1365409.458 1148623.554 meprobamate 4893040.66 4591068.981 4364237.455 5325220.447 4888409.457 5035481.25 4702339.126 391381.2678 396851.1693 402979.4232 methionine 336490703.1 392701492.6 349090889.3 370036882 427394498.5 805412621.9 718314160.5 591011.5943 961713.2819 218501.4336 Methionine sulfoxide 696862953.6 740797840.5 692762762.6 760094013.9 839635257.4 1380645400 842078722.7 1081289.509 859492.3649 593197.201 MFCD00036904 314764865.8 107281466.6 380383898.1 174249902.8 233102577.8 206995413.9 107552576.9 159866.9475 158105.238 137184.1966 MFCD00127891 72525934.75 70976249.21 75273162.79 66905150.1 74089510.42 65483293.63 64225691.8 422642.3575 661680.1387 445445.0567 MFCD00135289 264368813.4 83716813.49 234638296.3 149689622.6 187377525.6 185681603 106650429.3 91297.64411 105265.9919 88466.97622 Muscimol 20264975.9 30326394.3 36485504.27 23688236.32 25998886.59 19166788.22 22128823.24 287076.8053 313349.48 221024.7015 "N(3)-(4-Methoxyfumaroyl)-2,3-diaminopropionic acid" 14303078.02 32362002.04 19104753.89 21287644.97 18866424.08 13839053.06 1348063.651 2358184.201 13033687.67 2372466.891 "N,4-Dinitroso-N-methylaniline" 6985133.625 10479079.53 9523260.205 6113506.567 9925641.978 8138299.453 225417.2245 866665.7586 5410878.239 165861.5603 "N,N,N-TRIMETHYLLYSINE" 838555204.9 902088924.7 881916245.2 912162444.3 938657809.7 854648772.3 781493377.9 106343.3309 147072.365 103434.7655 "N,N-DIMETHYLARGININE" 343091630.4 283630654.5 289562000.1 252834579 301345078.5 308392727 436058398.6 243597.2658 136418.8805 127048.9917 "N,N-dimethylarginine (2)" 29302836.55 30058041.08 32790639.77 23553914.39 33464028.25 32754399.42 39736066.07 137306.1024 138362.9865 135997.8868 N-Acetyl-1-aspartylglutamic acid 67293771.82 72241876.92 70519355.05 75035575.4 89446116.9 71758275.48 43618962.57 6514292.24 11476116.5 4738718.126 N-acetyllysine 49798963.95 46406437.15 51755530.86 44327097.91 43457351.16 50640910.28 70688292.5 5095490.559 4785120.343 4177933.243 N-ACETYLPUTRESCINE 46416992.69 43334711.66 42920521.1 37725857.11 30041780.41 40330484.43 53040465.79 12320375.93 12398594.37 12294313.12 N-Benzylformamide 89072508.47 105604506.9 89178359.24 95722681.3 82861954.53 94003476.11 148031749.7 548790.0369 354265.369 325893.6598 N-NITROSOMETHYLVINYLAMINE 21146606.58 22436582.99 18900484.58 19286739.14 18220339.97 23144670.18 34743918.47 256815.4103 277425.977 201345.0365 N-oleoylsphingosine-1-phosphocholine 11656090.15 2961641.253 10177019.74 4517298.472 5780344.762 8137776.791 3472393.483 100873.0995 116306.4718 97745.54621 N6-METHYLLYSINE 273698774.9 302486264.2 253192450.3 278520192.4 295083809.1 327720310 350317264.5 129678.3869 113652.8742 123238.332 N8-Acetylspermidine (tail) 9747733.906 12096576.44 10375925.65 9744071.334 10471188.98 9892741.771 6224061.973 283033.4032 290177.0283 273147.8583 niacinamide 222581991.8 263401004.2 213509782 193958578.4 326634404.1 213888938.6 170695082.6 22974437.86 26919750.88 14523630.62 Nitrosoguvacoline 30205917.68 32821292.58 32813408.63 31426444.04 34581420.33 32659751.67 31653778.2 5332714.417 8470225.559 1270945.93 "Norspermidine-2,3-dihydroxybenzoate" 2807752.066 5262918.429 3813566.201 1834663.326 3855923.719 2729718.825 986501.8255 124322.3857 128173.468 116112.9525 NORURON 6856178.349 6086453.668 7259104.956 4843645.236 6110258.318 7610650.412 292844.3026 807707.4945 2085228.357 931969.7603 NP-001346 8101519.599 6843942.093 7567727.239 7324926.107 7801947.36 8547842.091 4524811.226 227067.0974 258899.5 179074.6934 NPYR 133378458.5 131980247.1 127215929.1 128741274.3 144025141.1 131922384.4 132609524.3 530675.5802 562641.6723 409538.1316 Nudifloramide 65071206.56 58880630.99 61565772.88 41648358.81 83294523.88 34403166.23 50467624.54 15106935.74 24025116.71 3378498.994 N~2~-(1-Carboxyethyl)-N~5~-(diaminomethylene)ornithine 4315158.658 4845926.806 4284901.333 4894187.945 5435942.311 5327535.947 3404633.55 99363.74006 101423.1394 87882.46118 N~2~-Acetyl-L-ornithine 263083263.8 385231850.7 304954397.3 307339051.8 249919820.5 373164339.5 391028008 393467.6111 720073.2269 182286.2681 ornithine 73631333.84 74916668.53 77146084.48 88015739.17 79354028.12 85830221.06 133334082.7 9225021.509 5743936.411 5704857.903 Orotic acid 8721938.921 11173632.21 9496343.534 5146961.819 9535299.761 8642127.744 277191.4669 1004082.086 5935831.796 226945.2658 OXOPROLINE/PYROGLUTAMATE 27576729.92 23292538.57 28048995.36 23801791.21 24458008.85 23112443.59 22740236.42 2702015.169 4446222.26 2530539.29 Oxynicotinamide 118974801 137398301.7 123284603.3 76337868.7 110975517.9 110065997 9036065.009 27845884.24 65728179.48 5847343.914 Oxynicotinamide (tail) 34125049.38 31613798.23 26069506.53 36565372.79 16327644.16 35235777.54 14803856.85 7174323.417 30405517.4 3878549.007 p-aminobenzoate 564131225.9 536075640.9 465334996.7 446625879.5 454471045 613376669.5 587695172.4 8176853.951 1029686.671 1407337.626 Palmitoyl sphingomyelin 162370316 77120010.34 200580734.3 120762223.7 130303240 152908726.7 87174101.01 143095.3961 151457.379 127286.8483 Palustrine 48343125.83 46142097.66 72731022.31 81609350.89 76262696.29 61188836.39 5951653.146 13986380.4 22675059.62 166544.8496 PANTOTHENATE 3635565728 3866638951 3633863877 4612015250 2604948643 3356108506 6992627581 1178302.146 1316911.896 802734.5226 PC 489017416.9 140943389.5 592954140.1 241733849.6 285088449.7 287375373.6 201818461.1 102616.2176 118316.2833 99434.61923 pentobarbital 17466673.12 10590150.31 15526450.82 16056636.38 11789177.79 16571582.83 10377471.95 386587.9378 400614.8568 2391799.174 Pergolide 1882909.825 1644917.203 1155386.088 1196936.503 945430.751 939947.8586 1796792.969 89643.37319 93034.05324 85588.77393 phenylalanine 785507758.4 939294926.4 886931472.3 815434701.4 812102566.2 958209396.6 1323089744 2156785.768 1954535.699 1913335.371 phosphocholine 388654735.1 285275287.8 291552024.3 277037951.1 313651944.3 296960317.7 295489869.9 320452.7819 500531.4657 284634.8598 Pipecolate 126583513.8 106284746.4 157342089.3 118992042.1 125129439.2 184028219.1 147889077.6 1441325.351 1173895.213 1942557.828 Piperidine 344766535.8 228513694.3 221608638.4 191363437.9 177319951.2 297384409.3 308746554.9 1385822.572 869430.1911 1698028.162 Piracetam 143628560.3 193983066 136740039.2 135102170.3 134570018 180283411.3 139111628.7 3268215.853 18260647.16 3605076.693 Pirbuterol 45364866.71 52666595.16 54825727.27 46154369.93 56605373.93 54114113.28 37197895.26 8017716.803 8135288.123 8968450.349 Pregabalin 330973465.2 368879869.8 495020147.9 472478026 316004152.9 379125714.1 836476648.5 332172.4122 353444.968 413080.6057 Pro-Hyp 164424014 126084762.9 130012917 132210509.2 153881239 125163725.8 107951888.6 880869.4732 457001.3724 833410.0811 proline 1291728804 1258164047 1323056519 1082006422 1158677798 1656277606 2111542674 14588552.23 8305075.365 5939961.187 Prolylglycine 63471693.9 58520591.28 66472927.75 45840358.58 47472997.96 58356450.25 60924254.51 7851171.22 3665756.733 1343620.733 Prolylleucine 36273532.5 38433351.29 37432075.71 31591632.66 38475597.31 34506567.42 25093181.69 455061.9951 415820.291 596181.9939 propionylcarnitine 42863022.51 53316800.79 67236532.7 64973348.68 33081386.92 59312481.41 154205666.2 703155.6514 785871.4724 479034.4465 pseudouridine 16362492.45 17243499.9 18586954.7 15866217.18 18447226.95 16370726.33 10369901.48 4106222.146 6358842.422 2860657.832 Pyridoxal 103775247.3 86556747.1 102040466.9 108773878.4 82414389.09 81128377.05 182482239 8386526.519 19919210.07 7763205.737 PYRIDOXAMINE 6454125.251 9048434.001 7663484.632 4939929.882 5011675.312 5209853.498 2552442.699 1766421.838 1988637.824 1399051.01 Ricinine 15460483.13 23860642.3 20094594.21 7686249.24 16517547.04 13094271.76 1721654.751 1867551.036 8097305.516 1634734.317 S-Adenosyl-L-methionine 170670826.5 148545967.8 163437710.9 163092495.9 171865340.4 180907156.2 115233587.6 265230.7621 290375.3741 209172.1695 serine 88600473.29 83347707.99 70045847.94 76984274.34 67062350.45 85992948.59 105073148.9 10696093.65 8395734.162 4894003.16 SJ6300000 78077140 137771704.5 100312809.9 32618388.49 82088573.08 55513829.79 11092566.5 15990916.85 28049769.94 7971263.823 ST2975000 71201640.52 123614881.9 87035579.66 81003925.28 83838969.72 71097862.85 56995589.79 1027014.313 1154045.91 892160.943 Stearamide 9323901.301 2034585.746 2711670.985 4223290.75 48955076.12 52130371.52 3544941.019 75972.37929 87595.99374 130800.087 streptidine 19335057.45 18216765.72 25520189.48 17851773.51 19982309.15 25923741.99 32368526.15 177000.1543 215053.5531 127502.8629 Succinyladenosine 41504670.64 48424668.46 49165633.68 45073710.57 46828631.33 44489592 33642204.79 303496.8421 309309.2506 235350.5941 taurine 151751583.7 118798274.7 132867914 161349511.8 145070164.3 178961349.1 251844992.6 502229.9277 532482.5504 387585.7754 Thiamine 65374115.04 75479721.6 68915049.28 58472105.18 68164680.69 67081191.07 59219176.88 486496.0329 448208.4549 333492.441 threonine 999356528.1 923266261.2 983044603.3 963785350.7 894538126 1008131906 883261731.9 53472805.12 78144499.3 35534434.81 THTC 111901152.3 132560891.4 113989531.8 118777424.9 139534526.9 266672221.5 248927645 599706.0076 975861.114 221715.8236 Tilarginine 122107910.9 118869181.1 112506909.3 106140607.5 128741655 128894747.8 154917546.7 152290.3727 138166.3731 145231.1501 trans-3-Indoleacrylic acid 384951067.6 384701971.2 440609081.8 364272564.4 371244111.8 460271020.4 404932189.7 547366.1811 890692.0465 212208.4273 tyrosine 245656359.1 290491984.1 272192492 269787492.9 247541709.9 282608651.8 429875241.9 1554907.854 358063.0766 1026234.501 uracil 30688764.29 39246969.58 40994199.9 17056950.21 37542283.1 26039359.21 13437456.81 3499034.405 594285.4249 2653914.812 UROCANATE 198929058.9 79057032.91 151936172.5 169592295.5 53955278.24 88611451.56 103892907.1 41578858.72 28805377.93 14207312.79 valine 677136231.5 707409463.7 778780772.4 724679576.7 714774501.8 680564904.3 950808436.6 132187782.5 137357485.3 134390494 Veronal 670116606.5 766064276.4 714143714.1 491875441.9 636739496.9 641126391.4 21556735.13 161580248 295516697.4 12970711.87 vinylglycine 313829140.4 299720550.7 191761314.5 202462108.3 292220569.3 325546283.1 220316716.4 46577845.62 84775519.65 25821576.08 Vorinostat 8723410.222 8383769.054 8682798.447 5765968.046 8379283.783 8064091.577 207909.7645 2146190.455 3828538.974 288525.0023 YV8195000 64004688.85 59347334.25 55568008.7 53910615.16 55447235.21 60552991.59 83454680.97 286359.3865 725126.8005 420267.8354 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Tags C8 H9 N C8 H10 N2 O3 C23 H49 N2 O4 P C21 H36 N4 O3 C23 H40 N4 O3 C8 H15 N3 O3 C21 H33 N3 O3 C7 H8 N2 O4 C19 H22 N10 O6 C4 H5 N O C8 H18 N2 O2 C11 H15 N3 O7 C40 H81 N5 O7 P2 C58 H56 N7 O3 P C12 H17 N3 O6 C10 H22 N2 O4 C25 H46 N6 C8 H18 N2 O3 C25 H55 N3 O4 P2 C8 H8 N2 O4 C20 H36 N2 O8 P2 C11 H15 N3 O5 C9 H16 N2 O C9 H16 N2 O6 C11 H21 N5 O5 C25 H51 N3 O4 P2 C46 H48 N10 O9 C10 H12 N2 O6 C21 H52 N7 O3 P3 C6 H6 N2 O4 C19 H38 N2 O3 C10 H16 O5 C11 H20 N2 O5 C5 H3 N O2 C11 H23 N3 O3 C14 H27 N7 O2 S C5 H14 N O4 P C22 H41 P3 E C10 H20 N2 O5 C53 H61 N O8 P2 C53 H81 N O5 C4 H9 N S C6 H9 N3 C46 H81 N3 O7 C3 H4 N8 O C15 H23 N O10 C5 H15 N3 O P2 S C4 H2 N6 O5 C18 H27 N O10 S C58 H56 N7 O2 P C9 H18 N4 O3 E C8 H6 C8 H15 N3 C53 H58 O7 P2 C6 H4 N2 O C9 H16 N2 O6 (2) C31 H41 N2 O7 P E C9 H15 N3 O4 C13 H23 N3 O8 C34 H72 N7 O6 P C6 H4 N2 O (2) C12 H11 N7 O2 E C5 H5 N O5 C8 H12 N2 O7 C10 H22 N2 O3 C9 H14 N2 O2 C3 H12 N7 O3 P C13 H31 N5 O6 S C20 H31 N4 O4 P S C6 H11 N3 O2 C13 H36 Br N9 O6 C5 H10 N2 O6 C8 H17 N3 O3 C5 H8 N2 O C34 H72 N6 P2 C43 H78 N5 O3 P C15 H31 N3 O6 P2 S C12 H12 O S C5 H8 N6 O4 C7 H8 N2 O4 (2) C5 H7 N O6 C15 H10 N2 O S C4 H6 N6 O4 C13 H31 N5 O6 S (2) C32 H57 N5 O2 C16 H28 N2 O3 C10 H16 N6 O9 E C43 H74 N O7 P C57 H69 N O8 P2 C16 H33 N O2 C20 H23 N O11 C35 H73 N8 O4 P C8 H12 O4 C14 H25 N O6 C8 H20 N2 O3 C6 H6 N2 O4 (2) C10 H21 N5 O3 C15 H30 N2 O3 C13 H23 N3 O8 (2) C43 H87 N8 O4 P C7 H11 N O6 C8 H14 N2 O6 C15 H31 N O6 C9 H14 N2 O5 C17 H47 N9 O2 P2 C36 H79 N5 O13 C11 H30 N7 O2 P C10 H19 N O7 C17 H34 N2 O3 C34 H77 N5 O7 P2 C30 H53 N5 O2 C5 H2 N2 O3 C12 H21 N3 O4 C22 H49 N9 O4 S2 C19 H45 N8 O3 P C12 H22 N O3 P S C42 H83 N9 O8 P2 C21 H45 N3 O6 S C6 H9 N O10 C33 H65 N O6 C10 H20 N4 O5 C15 H36 N9 O P C12 H21 N O6 C12 H21 N3 O2 S2 C20 H43 N O2 C15 H21 N O2 P2 E C10 H17 N O5 C9 H20 N2 O4 C27 H44 C5 H2 N10 C28 H53 N O8 S C11 H19 N3 O6 C8 H16 N9 O2 P C6 H13 N3 O C15 H30 N O P S C16 H23 N4 O3 P C35 H75 N9 O4 S C16 H31 N O2 C14 H27 N9 O5 P2 C29 H69 N9 O10 C3 H12 N9 O P S C23 H40 N4 O4 C16 H29 N O3 C20 H15 N7 O S C10 H26 N4 O10 S C23 H24 O5 S C15 H25 N2 O7 P C14 H27 N3 O5 C16 H33 N O3 C38 H83 N5 O13 C14 H22 O6 C9 H25 N10 O5 P3 S C8 H11 N O6 S C19 H47 N9 O3 P2 C22 H39 N4 O2 P C7 H19 N8 O8 P C22 H53 N7 O12 C6 H9 N10 O3 P C14 H31 O P3 C42 H81 N5 O7 P2 C15 H30 N3 O P S C12 H18 N2 O8 C8 H24 Br N9 O2 C50 H74 N6 O8 C H3 O2 P S2 C9 H11 N7 O S2 C47 H86 N4 O5 C45 H76 N P3 C3 H9 N10 O5 P C9 H11 Cl N5 O3 P C20 H45 N10 O2 P S2 C14 H28 O13 C31 H76 N9 O6 P3 C48 H73 N7 O8 C17 H36 O8 C6 H O4 P3 S C5 H17 N6 O3 P C12 H27 N O7 C16 H26 N2 P2 C11 H15 N O10 C50 H69 N7 O5 P2 S C46 H72 N5 O3 P C18 H31 P S C19 H30 N2 O5 S2 C42 H81 N O3 C12 H19 O P S C27 H58 N9 O5 P S C30 H45 N9 C40 H31 N2 O P S C41 H73 N3 O7 C7 H20 N2 O6 P2 S C3 H8 N9 O P S C7 H15 N O6 S2 C25 H31 N3 O S C13 H28 N2 O3 S2 C12 H28 N O11 P C7 H11 N O6 S C7 H18 N5 O5 P C23 H23 N O2 S C17 H25 N O10 C12 H22 N9 O4 P C19 H31 N10 O6 P S2 C14 H35 N10 O3 P S2 C18 H2 Cl N2 P C7 H4 N3 O8 P C8 H10 N10 O6 S2 (.+/-.)-1-Amino-2-propanol (2-butyl-1H-imidazol-4-yl)methanol E (2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propyl palmitate "(2S,3R,5S)-3-(2-Aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" "(2S,3Z,5S)-3-(2-Aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" "(2S,3Z,5S)-3-(2-Aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (2)" (S)-ACPA (tail) (S)-ACPA (tail) (2) 1-(sn-glycero-3-phospho)-1D-myo-inositol 1-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine 1-carbapenem-3-carboxylic acid 1-METHYL-L-HISTIDINE A;B;E 1-METHYLADENOSINE A;B;E 1-Methylguanine "1-Pentofuranosyl-2,4(1H,3H)-pyrimidinedione" 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion "2,3-Dimethoxy-5-methyl-6-(3-methyl-2-buten-1-yl)-1,4-benzenediol" "2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose" "2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose (2)" "2,4-Dinitrotoluene" "2-Cyclohexyl-4,6-dinitrophenol" 2-formylphenylformamide 2-Hydroxycinnamic acid E 2-Methoxy-5-nitrophenol 3-Buten-1-amine 3-METHYL-L-HISTIDINE A;B;E 3-Methylinosine 3-ureidopropionate A;E 4-(Methylthio)-2-oxobutyric acid 4-guanidinobutanal 4-Heptylphenol 4-Hydroxy-3-nitrosobenzamide 4-Hydroxy-3-nitrosobenzamide (tail) 4-Hydroxybenzaldehyde E 4-Hydroxyphenylacetylglycine 4-Methyleneglutamine 5-Acetamidopentanoic acid 5-Methylcytidine 5-METHYLCYTOSINE B;E "6-Methyl[1,2,4]triazolo[4,3-b]pyridazin-8-ol" E 6-methyltetrahydropterin 7-Methylguanosine E Aceglutamide Acetylarginine E acetylcarnitine A;B;E afegostat ALA-GLU Ala-Leu alanine A;B;E AMP A;B;E arginine A;B;E argininosuccinate A;B;E Asarone asparagine A;B;E Aspartame b-Ala-Lys bacimethrin Benzoxazolone beta-Hydroxyasparagine betaine A;B;E biotin A;B;E Butyrylcarnitine A;B BZ7175000 C5 Carnitines A;B carnitine A;B;E carnosine A Ceramide (d18:1/16:0) Choline E citrulline A;B;E Clavamycin E coformycin Corticosterone Coumarin Coumarone creatine A;B;E creatinine A;B;E Creatinine degenerate Cysteine-glutathione disulfide cystine A;B;E cytidine A;B;E cytosine A;B;E CYTOSINE degenerate B;E Cytosine degenerate (2) E D-(+)-Pipecolinic acid E D-(+)-Pipecolinic acid (tail) E D-(+)-Proline E D-(+)-Pyroglutamic Acid E dCytidine A;B Dehydrocycloguanandin Dehydroglycine delta-guanidinovaleric acid DEOXYCARNITINE A;B;E dimethylformamide dimethylglicine A;B;E "DL-2,6-Diaminopimelic acid" DL-Lysine DL-Stachydrine E epsilon-(gamma-Glutamyl)-lysine epsilon-(gamma-Glutamyl)-lysine (2) Erucamide E fagomine Formiminoglutamic Acid Fructoselysine fructosylglycine gamma-Glu-gln gamma-glutamyltyramine glutamine A;B;E Glycerophosphocholine A;B GNK E Golotimod GSH A GSSG A guanine A;B;E HC blue 2 hercynine hercynine (2) Heterodendrin Hexadecanamide E histidine A;B;E histidine (tail) A;B;E Homo-L-arginine homocitrulline A hypoxanthine A;B;E Imidazoleacetic acid riboside inosine A;B;E kynurenine A;B;E L(-)-Pipecolinic acid E L-Alanyl-3-{[(2E)-4-amino-4-oxo-2-butenoyl]amino}-L-alanine L-Alanyl-L-glutamine L-allysine L-dihydroanticapsin L-Lysine lactam L-Prolinamide L-Proline lentiginosine leucine A;B;E lysine A;B;E meprobamate methionine A;B;E Methionine sulfoxide A;B;E MFCD00036904 MFCD00127891 MFCD00135289 Muscimol "N(3)-(4-Methoxyfumaroyl)-2,3-diaminopropionic acid" E "N,4-Dinitroso-N-methylaniline" "N,N,N-TRIMETHYLLYSINE" A;B;E "N,N-DIMETHYLARGININE" A;B;E "N,N-dimethylarginine (2)" N-Acetyl-1-aspartylglutamic acid E N-acetyllysine A;E N-ACETYLPUTRESCINE A;B;E N-Benzylformamide E N-NITROSOMETHYLVINYLAMINE N-oleoylsphingosine-1-phosphocholine N6-METHYLLYSINE N8-Acetylspermidine (tail) E niacinamide A;B;E Nitrosoguvacoline "Norspermidine-2,3-dihydroxybenzoate" NORURON NP-001346 E NPYR Nudifloramide N~2~-(1-Carboxyethyl)-N~5~-(diaminomethylene)ornithine N~2~-Acetyl-L-ornithine ornithine A;B;E Orotic acid OXOPROLINE/PYROGLUTAMATE A Oxynicotinamide Oxynicotinamide (tail) p-aminobenzoate A;B;E Palmitoyl sphingomyelin E Palustrine PANTOTHENATE A;B PC pentobarbital Pergolide phenylalanine A;B;E phosphocholine A;B Pipecolate A;B;E Piperidine Piracetam Pirbuterol Pregabalin Pro-Hyp proline A;B;E Prolylglycine E Prolylleucine E propionylcarnitine A;B;E pseudouridine A Pyridoxal A;B;E PYRIDOXAMINE Ricinine E S-Adenosyl-L-methionine A;E serine A;B;E SJ6300000 ST2975000 Stearamide E streptidine Succinyladenosine taurine A;B;E Thiamine E threonine A;B;E THTC Tilarginine trans-3-Indoleacrylic acid E tyrosine A;B;E uracil A UROCANATE A;B;E valine A;B;E Veronal vinylglycine Vorinostat YV8195000 METABOLITES_END #END