#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
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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