#METABOLOMICS WORKBENCH boryana_ptrva_20240202_104521 DATATRACK_ID:4625 STUDY_ID:ST003089 ANALYSIS_ID:AN005053 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 NEGATIVE 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:- C12 H22 O7 S 107439870.8 88244236.28 65449392.51 136311185.2 27661255.97 205508493.4 24620367.92 131459.7696 140796.4136 209488.2401 C14 H10 O7 186662559.6 322986556.6 383909532.8 215668071.9 328820639.2 280540424.5 172694453.7 3409482.973 1852065.78 598081.8173 C21 H33 N3 O3 229433056.6 128275640.9 206952802.3 183956867.6 209368297.5 182359984.8 150419362.4 12137981.81 22069576.24 10198994.48 C4 H6 O P2 S2 131347874.3 75342712.65 86926083.63 81637826.97 65252794.92 96103046.91 160888058.1 97134.37241 103259.0404 88363.71086 C4 H9 N O4 S 160536002.8 166708359.3 191208439.6 155481519.5 163106142.9 178256960.8 149681834.8 888949.9403 882036.5883 734785.959 C10 H11 N O8 95421915.06 118266616.3 78830446.82 94951147.14 81420908.31 114322148 23651089.17 22168063.88 56829019.23 9279927.95 C5 H7 Br O5 82714394.46 75539358.48 67514355 68322684.39 72473476.85 73791491.74 71803286.59 2983145.983 2660282.131 2174390.762 C6 H10 N6 O4 S 222931435.5 239537152 240350227.3 195099763.2 170806242.5 233468373.6 155549832.8 3431197.658 26206860.07 693034.1914 C4 H14 N2 O7 P2 S 122245019.4 126435439.5 139895324.1 108787381.9 102911440.5 114504264.8 130762013.3 2507645.716 2299102.761 2257028.674 C7 H5 N O3 S2 54874955.42 12598105.42 44641266.33 4162058.879 4479507.55 7708845.386 22410435.61 436815.5215 610332.7254 575417.7497 C6 H18 N2 O6 P2 102306244.6 115121073.2 107090759.8 89247988.09 100354788.3 109704215.2 95447791.58 1110906.404 805116.2541 358771.8735 C5 H7 Cl O5 47344994.27 50372193.93 52452863.81 53454293.23 53820079.22 48692355.9 45096513.49 2007655.05 2302691.804 1983145.411 C7 H13 N4 O6 P3 S 51985692.75 55008065.8 59417750.01 52359191.75 49471403.45 46759151.56 57655897.07 1555543.23 3641110.959 1017274.322 C25 H52 N O10 P 48524398.62 19030470.61 59994403.84 29643390.24 39062416.11 33315989.96 18275529.4 69338.45506 68194.59812 107272.5418 C5 H7 N O6 59706790.29 72583618.36 71599706.27 33571965.92 70911398.5 57775585.44 14149977.42 12262512.59 22728989.36 11325935.86 C6 H13 Cl O6 25957297.84 32617058.32 21193212.29 42362555.51 34393185.82 29875594.13 58831298.27 1535485.213 1540821.221 1284574.248 C22 H43 N O 3225124.323 3165482.084 9491567.617 3110159.059 11269633.28 3254730.488 31201756.44 130489.4392 53011.95083 203105.6651 C9 H18 N2 O12 P2 36029496.36 34802287.84 31703551.43 26017112.39 20454060.58 28870371.91 31373959.24 1563201.42 226784.8156 1214605.487 C11 H13 N8 O3 P 3694563.681 14914490.7 22816675.87 14786287.01 19008104.15 19654202.03 17515927.31 11805407.13 3818556.547 5724152.203 C8 H10 O4 S 10397563.63 62636.00285 9632613.455 9469566.541 16563246.76 3558259.651 9557994.737 33293.71192 32744.47494 51508.23017 C6 H10 O12 S 32210894.03 25554870.06 26852908.12 27952335.74 25742248.11 32402570.18 39053111.31 627375.0382 625934.3225 785078.9697 C4 H4 O6 S 7306947.738 7301238.331 4209440.75 9968494.893 1461183.644 14386253.93 1311446.117 21138.35024 21819.998 25702.82007 C7 H8 N2 O4 20617490.98 26492706.97 25137999.26 12040190.83 21626431.95 19228329.72 128840.2344 1990613.995 11038020.16 567752.5441 C12 H11 N8 O8 P 33968552.8 32196318.53 32476528.17 31011808.35 33565269.97 33967463.32 27882819.83 9821417.437 9552283.71 4473808.087 C6 H9 Cl O7 30234294.53 61472636.61 60315190.41 56164571.57 66121505.08 63636578.48 60094442.9 4065489.638 3671278.915 3271473.305 C7 H11 N O7 77308418.22 94907440.35 85616834.07 36166241.12 78228743.33 68195676.01 11462440.12 14396223.63 19991079.51 7315463.064 C21 H18 N6 O5 S 26072063.74 36003858.76 38428537.9 15887469.22 36189750.56 25186472.73 13860783.11 674058.373 668816.2299 569114.5981 C16 H19 Cl N2 O6 14238958.29 15524182.61 15744722.91 17755486.76 17662907 14705188.25 12867573.36 304245.7404 291514.7671 233382.0811 C6 H2 O3 S3 25036306.89 17497349.84 19541311.63 19227836.43 17219359.95 20188277.55 28495701.36 188883.1181 203375.9901 420173.3249 C13 H13 N8 O3 P 20039981.91 23270931.53 20901310.34 16779700.62 20402216.09 21331460.56 19048846.72 257572.3518 149743.1858 150081.6636 C45 H74 N9 O3 P 34128503.1 22585582.35 54667452.74 36022539.19 25649252.9 37941351.48 16475031.11 130119.2487 122851.9021 171724.5819 C9 H14 N2 O6 33585869.27 34964555.85 38071288.96 35033329.57 37324870.97 33151283.88 23565337.93 6057195.553 9129380.166 2703841.748 C18 H18 O4 P2 S 13497173.33 13166215.83 14127208 8974841.06 6669091.86 8949699.879 12477195.03 510960.954 1409648.934 1184815.202 C49 H59 N2 O15 P 9016625.028 1438742.334 8536019.622 3114462.001 7724788.76 4146854.595 2591844.904 24403.62622 24067.35748 32440.29166 C6 H17 N O6 P2 45709417.83 52148508.39 54034783.41 45143021.03 53412395.73 49933683.24 35037483.23 8912685.571 3234758.722 6482855.907 C9 H16 N2 O6 17392867.82 14667439.43 17374473.16 18347950.12 17337952.14 16161793.51 11648653.64 516900.4125 488432.5975 413326.2861 C3 H9 Cl N2 O2 S2 14122254.13 13848255.85 13397797.38 12755968.04 13543776.89 12097768.92 12577430.66 1484563.449 1340612.564 1194618.638 C54 H78 O10 11163575.23 4068664.138 10840031.18 7698317.765 7480125.009 7314164.154 5654359.034 29922.87007 29510.54915 39777.1472 C11 H15 N3 O7 15340268.33 23276045.98 20415768.86 7946928.116 18127860.23 14232088.74 119680.8492 1600981.147 9129935.449 229435.3315 C7 H19 N O6 P2 21699253.28 23962568.5 23397423.82 20596148.64 23033349.32 24008652.95 21214761.5 363596.4923 334133.8996 345934.2944 C16 H11 N O10 16691116.33 20626235.94 21442235.36 8422390.38 21179342.16 16009115.34 1094209.424 1901103.462 4472876.741 800753.7659 C42 H88 N O9 P3 20151992.01 8048295.063 18179540.45 12638275.32 15130132.22 14706012.48 10080987.03 72866.12517 68796.4476 96164.9026 C5 H14 N5 O4 P 19899021.6 20663177.08 16179492.18 13628773.19 18648098.43 17882380.72 8238128.671 3620740.716 5263062.432 1542462.538 C H3 Cl O3 16710107.08 16949045.09 17156510.81 18456548.74 18802595.08 18935591.17 18324955.91 2943283.166 2851220.299 2466512.805 C10 H12 N2 O6 5124001.836 8165008.622 7276994.756 2401124.706 5422305.385 3701524.772 124112.6082 296940.5688 1178863.042 93147.91121 C10 H12 N2 O7 28332695.92 48778704.54 38935456.02 16996645.52 38159795.42 23682529.8 4477009.332 6608167.85 35016941.44 3825396.3 C4 H11 N4 O8 P 17120362.02 18533147.2 1270403.775 1458860.951 17541170.51 17291581.42 2018899.654 2653556.344 2823413.656 505375.8308 C6 H12 Cl2 N9 P3 12968125.68 13513342.06 14903287.32 12883794.76 12169211.16 12887878.52 14329655.76 344028.9733 136755.9462 158319.5594 C8 H19 O4 P 1972506.556 714948.1922 2012070.126 2039609.155 2649241.756 6621306.855 2450056.246 117636.3766 150105.5969 168971.8254 C31 H58 N O3 P3 14855188.98 6152081.994 16052157.77 9295225.034 11385925.51 9853072.452 5274107.307 99927.60247 94346.5026 131879.2256 C7 H21 N5 O P2 S 9675746.43 17245671.1 12691349.83 10718579.75 11123847.37 9677074.262 6040605.107 377636.3749 377520.8614 303058.7687 C7 H12 N2 O2 12931523.04 14580244.98 14525470.87 9281686.037 11985495.05 12100409.16 409883.7092 2417088.134 5269086.721 124476.8703 C27 H52 N O10 P 7655747.75 4288557.699 13869852.63 6987579.32 9479260.865 8103339.391 3756693.536 83912.13865 87103.66302 124897.6982 C14 H30 S3 7242617.024 3629775.144 8072527.786 7569108.509 3505948.063 7249833.944 4458818.052 98531.78509 789248.5602 426972.5616 C8 H6 N2 O4 10022079.53 15604065.09 12238817.76 5674502.212 11142414.07 7994663.552 1516319.159 3414522.183 16099159.36 1760048.014 C31 H47 N3 O9 10052480.17 2539773.57 12864071.72 5326315.138 7874452.995 7589702.285 4683438.901 95275.42426 89954.15521 125739.524 C36 H82 N7 O14 P 12535509.5 4744470.713 10151023.23 7338582.069 9204470.332 8583516.539 4945712.562 64708.01591 61093.98044 85398.2565 C40 H81 N3 O8 P2 16254079.56 8019598.923 17287798.54 11186946.83 12025504.66 12505004.6 8518459.938 90118.56864 85085.31736 118933.7756 C16 H34 O5 S 2275177.32 1105975.464 9153268.222 1932882.803 1355715.865 2854617.222 1521291.813 97146.40118 112873.7241 83686.36046 C3 H7 N4 O P S4 6886097.032 6855257.361 5358192.302 5383496.949 4072498.679 4981096.204 7109368.948 89005.21351 82679.44176 71670.51254 C5 H16 N9 O7 P3 8308747.286 8031191.05 8374161.636 6131835.614 5037629.813 6419241.567 7591164.601 191496.6045 134818.288 118855.0235 C8 H16 O7 10441852.64 10895927.92 11947349.02 10033581.18 10509531.23 13873780.14 9896727.47 481283.7334 457507.6629 704504.7581 C7 H9 N O7 6891560.644 8064507.95 9089841.916 8827983.232 12384629.07 11685887.52 5465675.992 2565009.16 2281141.067 2018961.424 C39 H82 N4 O6 P2 19872077.88 10578474.77 24336912.18 15338984.45 15527273.17 18483735.03 11856389.55 164074.3246 154910.5384 216536.716 C19 H31 O10 P3 5943554.563 12519751.02 9189677.067 2611799.98 9129035.429 6348180.569 286713.4726 245047.0112 6244036.496 211708.222 C9 H26 N6 O6 11896264.55 10330033.09 8571687.374 10133050.66 10058399.88 10617888.98 14995419.58 96647.51827 95409.14256 95008.27175 C9 H8 Cl O2 P 16358850.38 17621886.46 18876332.39 12585232.47 9004164.054 10081209.47 12973601.43 107422.6564 106737.5912 90788.40106 C2 H3 N4 O6 P S4 7482472.307 4581961.521 5475604.05 4841778.287 4430590.436 5619935.249 8830425.226 110277.6107 117231.0066 106400.9104 C7 H19 N O8 P2 6642453.586 6147275.153 7622086.048 4626415.884 5811826.4 5420414.491 3212262.754 140616.1751 129221.9037 133785.5517 C13 H26 N O P S 9298217.901 8612213.372 7139063.108 8340607.55 8529473.553 7445227.795 9956243.338 582340.8348 583280.7168 476050.013 C3 H N2 O3 P S 7514010.577 4850915.045 5344962.381 5689469.289 5225708.254 6013249.827 8707189.304 101788.0868 99117.25302 92597.22228 C5 H2 O4 9785219.951 5063422.211 5945385.445 10318846.79 9490957.005 9756494.055 4716686.081 993921.198 940171.1664 804280.8213 C18 H38 O6 S 1169035.013 439837.7997 6298375.422 843962.5931 463266.7548 1368029.657 640946.6537 57434.93818 80617.23389 70215.00711 C8 H9 N O6 6518976.019 6831122.558 4980658.536 5510119.04 4603538.768 7217242.602 539515.7703 602952.8808 1732110.842 321175.2454 C51 H75 N2 O7 P 4614027.483 1704366.386 4336245.827 3054876.279 3488701.518 2763106.356 1986044.174 38372.59048 37005.95177 48734.4891 C4 H8 N10 6635823.707 7630778.188 7604155.844 8980308.591 8043832.264 7762823.931 15456029.93 108386.3674 106808.9406 105499.5223 C18 H38 N6 P2 S 1099864.272 983999.2937 2890640.877 499140.0074 234256.0337 610065.1627 512627.0638 29840.7654 30803.03969 36750.75851 C16 H27 N O S2 3755412.304 3064348.172 3364083.168 2731856.973 4334533.197 3603507.76 3449580.105 499259.8601 1056267.836 839840.7372 C23 H41 N2 P3 6551803.706 6624764.45 4452511.043 6715065.194 6905385.869 6132921.615 6149059.916 235447.5109 459011.5039 179284.7998 C15 H29 N4 O3 P 2152083.92 2661190.53 4655572.644 3319209.004 2744911.856 6243698.342 1516618.189 55842.01149 56037.50486 86392.38508 C22 H38 O2 S2 3684451.844 1363767.15 5177230.971 1791201.731 1235299.595 3880103.303 2044746.071 911774.9933 121868.3967 83796.99769 C5 H18 N9 O8 P3 7641538.399 6696133.719 7047718.967 6341895.92 6962992.979 7231904.32 6173601.792 1831911.114 1575257.241 560519.3068 C8 H22 Br N3 O3 P2 2336933.326 4278762.894 4789074.272 3933881.156 4598692.256 4461351.384 5494988.309 1347891.374 1442546.59 1304589.976 C26 H12 O2 11400828.41 13164916.96 13320318.69 11433724.68 13006377.36 12167946.47 12342191.31 4025978.118 7568179.805 3449841.5 C21 H33 N3 O4 4113734.359 2535670.042 4698621.807 3765442.352 4550008.184 3780110.767 3090796.786 60119.58029 114976.9048 80698.81634 C36 H76 N7 O3 P3 5994187.498 2128385.825 5950908.994 3406763.226 2989847.577 4060729.028 3787324.263 61499.27864 58064.45575 75183.71959 C11 H12 O14 11745600.17 8460572.804 12004635.47 7034678.553 12313825.79 10982333.26 7132151.12 783188.3019 719725.7592 745143.8569 C9 H26 N10 O6 1281067.079 1734394.982 1732193.097 2216116.224 1796092.874 1754142.152 7765145.953 75716.76494 74614.80293 72657.38788 C16 H36 N8 O4 S 6055862.58 2121410.835 6916779.974 3345610.569 4578983.518 3944242.367 1938870.1 81214.89076 89341.06766 110033.402 C32 H45 N O7 5198995.899 1801177.547 6504755.291 3394055.675 4271175.632 3995133.467 1950734.449 62630.45284 61597.25592 96894.68655 C19 H38 N2 O3 1606352.863 1040057.926 1842981.248 1209449.569 438135.2291 3805749.428 720643.7243 65553.43863 69056.54863 80979.16243 C8 H4 S3 2965729.305 2405308.029 2584477.489 2687423.137 2349838.717 2458025.278 3169016.441 89260.90968 84264.65675 71876.4092 C13 H22 Br O3 P 5709670.367 5579478.423 5715358.84 4550370.028 3924809.789 4742124.017 5090456.361 384214.6416 76156.50854 189626.7786 C11 H25 N8 O P 1469156.251 1616046.483 1913907.904 957577.9254 537073.8372 783362.6387 871500.6024 47678.1272 121404.6849 86473.52153 C15 H29 N O3 912065.0807 685386.7662 2148387.236 1456070.991 1744935.362 1392571.178 3284018.97 149728.2316 240376.5712 152735.696 C6 H15 N6 O4 P 2367281.936 1707885.163 2140495.381 2253681.898 1867295.722 2052620.038 50825.95953 91587.21419 58970.84798 40247.88698 C15 H24 N10 3131742.384 1380109.301 2076834.102 1168372.826 540741.8027 2176072.677 1520242.868 38992.61036 36728.8529 55049.00138 C9 H20 Cl N2 O9 P 3849559.549 3327336.788 2702337.173 4020161.521 5113052.403 2148602.283 3392934.858 183699.5259 179411.913 144976.6093 C11 H15 O P S 7771888.741 6999118.255 7418052.236 4222207.467 6115805.396 6242108.826 1264440.167 1220260.902 4180380.252 614782.6491 C3 H10 N6 O3 P2 S2 4090133.9 2824068.204 4304279.324 2403365.164 2719489.611 3249715.306 2631954.772 111447.0736 114240.3916 105101.2619 C6 H17 N O5 P2 4371644.227 4370810.696 5022156.29 4208437.184 5017459.414 4994589.587 2689600.408 126569.9767 115921.4553 129104.96 C8 H10 N2 O3 2240147.637 3290131.282 2345638.841 556400.2116 2127550.345 1035422.754 298052.1876 405948.2502 1179196.577 306663.4777 C2 H6 N9 O2 P 1334407.265 1390174.857 980656.5806 1632692.276 1582715.113 1767252.251 1981073.773 459231.4456 393472.7245 680090.4119 C19 H12 N3 P S 728809.3046 2132917.593 1749021.923 1574614.844 1597331.957 1546624.845 2369044.193 282198.3321 314959.0442 269435.5324 C3 H2 N4 O3 P2 S4 3033244.212 1718551.601 2105789.424 1885318.392 1305111.747 2050977.519 3733240.798 98812.01877 105042.4683 95338.37999 C12 H24 O5 S 1119054.224 440830.796 819552.3312 1565092.893 430087.023 963881.7119 939847.0725 79073.727 182404.698 144563.7012 C10 H11 N3 O6 3714983.952 5574861.424 5053359.492 1869871.862 4359057.476 3472104.985 116184.4625 348165.3302 2111742.471 98101.97561 C5 H16 N9 O5 P3 954844.9493 1101328.881 4770397.42 4026764.67 651288.7338 938840.8535 912832.8817 126290.6227 65530.86435 344986.8971 C56 H81 N O8 5356377.126 1944262.886 4523711.46 3290229.1 3703669.461 3145088.994 2314802.827 76791.04718 72502.15709 101344.8095 C15 H19 O2 P S 4872523.462 5358618.597 6885088.551 4759777.725 4285743.695 3412419.995 3149959.511 188253.6548 293839.5418 162735.7337 C11 H15 N O10 4013697.154 4020194.584 4558080.948 2945669.48 3788171.845 3990478.589 5400204.942 127821.5937 65701.10107 65461.10779 C16 H29 N O3 2010305.637 1300792.074 2514571.93 2085728.296 2155844.735 2199922.025 2226299.083 363956.6929 556943.6551 167130.8102 C13 H31 Cl3 N5 O3 P S 4360745.114 4819959.859 4717925.639 1689387.348 4977917.301 3684768.765 3135398.539 607494.1735 602769.6993 502140.974 C17 H20 N8 O P2 S 3069070.698 4129639.505 4962095.522 2720169.592 4117117.134 4017487.953 237097.7192 630907.7579 2727695.065 215888.9772 C34 H32 N8 O2 2330507.174 869660.4735 2245907.41 2266231.038 1830962.685 2598601.4 1070277.956 63079.84792 62651.22955 87478.44011 C7 H16 N2 O12 5496672.647 5066916.291 3801816.423 4961533.508 4926497.518 5533244.775 9423389.774 81703.81201 80656.91482 80318.02693 C6 H11 N3 O2 2409900.056 2836375.311 2857982.569 3232524.956 2690936.612 2758238.02 5989023.709 101906.2181 100423.1017 99191.9702 C14 H6 N2 O3 894487.7851 205873.5272 1056828.091 679774.0484 1662672.229 839622.4983 562793.7214 75301.38506 278270.8297 160159.3316 C14 H24 O2 1950679.522 940131.6018 2445934.689 1366370.321 1384760.864 2320396.981 1764587.411 48486.52213 157011.5029 117540.1291 C20 H44 O6 P2 1709969.56 172950.7572 2550631.914 529349.4402 641750.9596 2130946.227 858538.8051 65294.77023 61659.86967 79341.29868 C21 H47 N3 O7 P2 1588917.091 723489.3231 1725353.831 1094327.12 1874764.682 1085982.01 567348.3922 51115.50812 52763.82842 62951.92734 C17 H38 N O7 P 897869.4759 689241.0792 1039766.373 1293027.171 1247505.114 939566.3913 39344.37239 266083.213 1005655.136 29985.86653 C27 H39 O2 P S 2503467.836 756732.2756 3280153.732 1399559.966 2043312.588 1716821.678 1091674.135 80756.76134 83828.27371 120201.1267 C16 H5 N5 O S 17920691.65 8111492.511 19214467.96 16789957.44 20986076.28 7019105.041 9081683.669 2767216.931 5963694.951 2633210.87 C41 H79 N10 O5 P3 1902577.489 703146.9891 1879318.161 1258405.851 1429306.277 1075091.353 810584.1671 27433.86001 27055.83629 36468.4499 C24 H30 N4 O3 2783185.714 966295.3188 2912181.049 1750322.069 1846239.182 1865559.889 1670775.557 166179.6803 943914.6006 91080.72955 C16 H35 N4 O P 1451344.135 106171.9791 2397725.089 544015.651 943640.2182 1361024.569 495600.6645 59862.90879 56519.4795 79003.93743 C7 H18 N5 O8 P 1067709.983 1067804.384 505723.0102 1591778.992 898319.8422 1487196.303 1055958.625 34928.25977 36054.59034 43016.32423 C16 H37 N4 O P 1273226.146 158760.8135 2334600.029 309952.0333 1200226.646 1541820.489 520931.8059 54637.24581 51585.67729 72107.38062 C11 H24 N6 O13 1030681.97 1431195.236 1862218.596 1542983.644 1329874.675 1200088.992 1548618.352 142996.6653 388862.2662 257558.2911 C24 H26 O 1644940.37 367335.7153 1579855.608 769104.1133 1779401.196 940492.3805 527345.1072 27077.05755 26703.95037 35994.14432 C8 H15 N7 P2 S 3312566.24 3543432.611 4400559.141 3169297.25 3599852.022 3142866.798 3923352.571 561341.3309 836843.9377 349740.8306 C3 H4 N3 O6 P S2 1730019.562 1187568.549 1181939.549 1257370.831 1026605.4 1086637.158 1779563.249 86661.58951 81810.82983 69783.33395 C29 H59 N3 O12 949323.6679 119884.3434 1389038.61 619461.7689 596351.3379 1023458.932 1061751.252 45931.78561 43366.42952 60618.36936 C48 H89 N3 O3 P2 S 8191242.781 3256237.906 8918332.315 4186105.879 5274579.997 3978833.419 4060087.88 158946.3278 150068.9475 209769.0538 C14 H36 N8 O3 P2 1861357.052 1291139.445 1874165.722 1980127.056 1747295.386 1911986.37 1470795.537 68519.93889 64213.51782 84643.72544 C18 H24 N4 S 1052100.646 633606.3561 1705691.301 1654578.805 1055678.97 1233776.795 803175.6687 54761.04311 370962.3014 124406.5184 C13 H39 N8 P3 S 2661221.271 336641.8604 3018632.291 963949.6568 1321767.674 1882082.475 1218447.83 64182.51836 63123.71746 99295.86514 C7 H15 N O9 P2 1051951.4 1443264.991 1807723.124 1168651.189 1420239.096 658742.9052 1526766.565 303816.4893 199161.7451 157821.9556 C11 H13 N7 P2 1225651.004 439671.9152 1073008.169 52742.09539 193794.446 285749.571 541900.4511 29999.08182 26695.6749 40245.57269 C8 H23 N4 O2 P 1226262.274 717678.4313 2177320.259 1598350.822 1420499.121 1065940.818 1062221.834 78420.59412 135184.0511 157842.5087 C15 H33 N6 O5 P 1965239.949 574685.9288 2334108.418 1123889.473 1538518.844 1415370.091 793211.286 58947.98266 57975.53441 91197.58909 C9 H26 N6 O3 S 2133035.836 2694460.136 2508752.644 1441735.349 1437540.503 1908518.908 828860.3895 67908.80317 81801.88715 128796.3406 C14 H26 O3 1388498.128 1015530.016 1883346.668 1143452.002 1375332.239 1550155.288 1194405.715 103101.939 100810.529 190344.0826 C11 H18 N10 O S 1138782.22 358598.4472 900169.485 180781.6955 539943.3957 254257.8626 562622.0026 34437.58342 70902.86613 50180.78932 C23 H48 N O10 P 1433612.154 612925.0544 1954285.96 910224.2461 1172694.535 1440884.201 685608.9307 63501.43245 67914.32531 92215.78154 C35 H74 N9 O3 P 1379502.926 724645.7258 1993623.021 1104319.089 1028537.153 1480619.412 1194971.837 55000.15907 51928.32133 67238.45594 C41 H63 N O3 3722742.921 1991414.852 4335652.232 2945771.71 2920515.086 3246993.212 2184738.229 151127.951 142687.2383 199450.7689 C46 H57 N O4 784158.3194 125334.6902 1288389.378 603874.6528 868979.6406 667477.0071 690090.6193 56739.52298 53570.53927 74881.85613 C45 H74 N3 O5 P 2903757.063 1619966.236 3969794.082 2164838.918 2055978.273 2966407.146 1780489.791 98314.82865 92823.8045 129750.771 C14 H24 O3 1198144.497 792018.3804 1454920.823 811337.9983 800111.403 1386543.565 1143057.091 88414.81031 57846.90725 82946.51813 C41 H74 N O7 P 1442952.093 556293.6387 1990339.453 1105556.231 682859.8103 1126853.662 1391276.23 68568.04494 64738.42132 90492.52102 C16 H18 N4 O 746441.8961 458904.5096 832722.4678 939664.0304 576510.9185 947770.652 579694.3321 110308.4517 232759.3017 166530.415 C17 H29 N3 O3 1087116.478 709615.6615 1786973.627 979190.1571 1317168.585 1323120.866 78733.19681 51359.74744 50512.48017 79457.93785 C37 H82 N3 O7 P3 1242994.883 370379.3843 1681200.112 896923.2283 881214.2423 695231.8355 1078695.227 60747.89616 57355.03906 80171.89749 C7 H20 N9 O7 P3 913332.0987 890849.894 1836148.25 768394.0978 1824103.483 1325837.684 323858.0742 195037.0556 212913.7856 438389.5514 C38 H24 N2 O4 1448415.1 85620.79015 1486508.292 374470.0241 1039553.85 515311.5384 657244.9294 63785.08023 60222.59204 84180.21424 C12 H32 N8 O3 P2 776610.8035 891644.7622 820910.6436 897746.7244 762312.7594 1105595.839 945781.8522 130652.9284 98079.34709 49983.96709 C42 H71 N10 O P 1812062.478 1047963.521 2214890.972 1541292.921 1957295.047 1635067.071 1131528.801 78969.40152 74558.84722 104219.6877 C30 H70 N8 O13 728497.2602 81383.34093 602931.371 287693.4176 520520.9673 448464.6769 197271.1358 36569.64562 34527.17848 48262.70645 C14 H21 N2 O2 P 900331.0656 433452.393 889847.7982 390779.3784 600019.1347 634512.8938 561064.3093 81285.51971 268373.5367 144563.7012 C8 H17 Br N5 O6 P3 902587.6771 595636.4469 1063402.267 747111.5993 928424.591 591306.2328 984643.1413 41955.23512 42746.24836 38044.05676 C31 H75 N9 O8 P2 1196283.363 451935.3604 1315493.45 688957.3909 1156160.704 808712.9215 345443.7715 53394.67892 49500.65957 66119.30685 C21 H34 Cl N3 O3 848565.1997 468792.3672 219139.099 757124.6408 913212.9367 769346.8114 706601.9533 53948.65842 50935.54849 71198.61898 C48 H55 N5 713634.0345 454781.7289 1051286.162 540349.3244 831461.4658 690915.1456 716231.3027 49653.90701 64571.7545 65530.6306 C5 H18 N9 O7 P3 462842.2312 1144811.955 1057094.369 565246.1706 681789.9689 959752.5686 630254.0597 45165.02202 44876.99166 38171.27848 C38 H86 N7 O6 P3 1578691.935 775452.6528 1529012.753 1397067.793 1330221.159 1474728.015 780684.0054 67084.91465 63338.12598 88535.1632 C30 H63 N7 O 768792.3699 102562.69 907008.6693 553239.3363 379720.381 636416.3297 309314.5173 50669.92612 47839.93809 61944.6862 C18 H34 N2 O13 1925689.424 1574449.556 2103609.362 1568764.7 2352594.914 1412414.934 907822.2983 91177.83949 92591.73485 90101.24344 C32 H69 N8 P S 605434.6184 115263.1914 435075.0172 361247.6935 500608.7967 607874.395 290522.3303 36398.54617 41607.45931 46227.38599 C36 H79 N6 O16 P 564003.4122 136557.2568 461785.3362 257340.3394 370384.7723 388656.0601 124183.3894 20363.6441 21836.95704 29433.94412 C30 H26 423419.7053 436061.8732 542547.192 212836.4836 441668.5038 496760.8461 53737.68781 44275.8357 317789.34 54232.34457 (10S)-Juvenile hormone III diol 1881907.048 1273495.727 2798887.792 1811026.3 1741787.11 2043710.005 1748085.808 195073.8732 336156.3984 253998.5164 (2S)-2-Hydroxytetradecanoic acid 1004882.739 512878.6671 1830394.644 797727.9421 670541.5024 1078169.017 754613.7386 43574.03296 43876.97766 115470.551 "1,4-Dihydro-4-imino-1-Î_-D-ribofuranosyl-3-pyridinecarboxylic acid" 3706323.238 5115377.964 4775512.934 1109057.007 3597548.404 2631790.803 613598.4228 145117.7847 226794.6975 56977.1978 1-Palmitoyl lysophosphatidic acid 15429332.26 6044144.616 18754557.34 9257509.519 12103080.63 10254827.13 5707640.263 71000.9344 69829.65201 109844.54 1-Stearoyl-2-hydroxy-sn-glycero-3-PE 3124980.018 1128335.599 3145524.548 1730240.766 2151655.464 1955939.154 1094320.818 91466.06379 86357.55299 120712.1292 16-Oxohexadecanoic acid 2163915.87 998638.0314 3561552.199 1753097.217 2242523.736 2123597.488 1960713.32 549226.0872 101039.4816 100406.8324 2-Furoic acid 232405122.3 251582492.5 286695553.2 222825565.4 219785246.8 248063892.9 263553087.7 46711747.91 49019257.7 34326173.46 2-Naphthalenesulfonic acid 31795207.32 15657200.96 20802097.62 20844688.86 17224940.4 12344341.6 24342304.93 4691897.976 6193047.598 5194347.597 3-methyl-2-oxopentanoic_acid 28795503.19 29696763.18 27425550.91 38051548.72 18590333.26 26084103.97 70780093.64 5098191.889 5344561.02 4612714.828 3-OH-VPA 2064519.11 2611906.218 2755296.653 1674508.818 1278168.318 2389084.459 2553480.169 138068.7846 204479.5736 809935.4235 4-phenolsulfonic acid 37737334.79 30707811.92 13832065.27 20559444.41 21962028.61 64985401.62 62838680.41 50811.29634 55861.25232 49804.38677 4-tert-Octylphenol monoethoxylate 1053943.327 184296.4544 1846707.126 732051.3625 763113.376 1139934.785 2321623.837 56821.54097 53647.97643 74990.09918 5-Nitro-o-toluidine 1987735.367 3055702.361 2132098.6 882734.7502 1962440.154 1326206.287 130566.1719 348094.9216 1337051.409 164978.9033 9-Oxononanoic acid 13136678.63 11373691.55 14340830.41 11478380 5929803.081 12246384.44 10065004.74 3302266.571 3309431.141 6132992.78 Acetylcarnitine 3177736.073 3357513.235 4738156.263 3022203.595 2387427.01 3018332.35 3383720.52 95213.11115 53730.76902 63292.04466 AJ4900000 13491930.34 17565018.74 27192046.17 16311584.16 20793836.61 19572315.94 10853262.59 2152071.185 2598622.046 2615649.312 alanine 53431172.08 52640087.72 67981603.36 51715324.53 52071404.5 61117856.62 61671330.59 678399.874 918411.1574 572437.6727 Alanylclavam 24238189.78 30284957.7 26300064.02 14091966.23 23711370.44 22378140.72 1802046.076 2795584.95 12254939.92 644867.0865 Arachidic acid 1377094.155 891222.238 1497987.503 845678.4724 1109901.933 848740.9448 536050.9788 58868.80142 346311.6899 77691.9665 Arachidonic acid 6928375.816 568690.356 10026732.13 2382596.743 4326961.676 4904504.526 3422348.207 62519.48534 59027.68244 82509.94828 arginine 85746210.27 99659708.5 101008051.5 114617849.6 99339401.94 99480777.87 202791978.8 115661.013 159635.1361 127993.4408 ascorbic acid 2-sulfate 14638571.24 11531256.62 13642897.25 7860090.646 12974123.82 13159507.14 11802766.51 186634.3506 193717.3494 167923.5058 Cholesterol sulfate 1431894.865 614557.9591 1257071.834 1705479.037 975373.613 1247328.398 899716.9703 21657.75086 22507.41839 25848.59264 citrate 1824732213 1991369740 2290565725 1756909001 1730394161 1970398703 2104261273 87449233.18 75088390.58 79534471.05 Cyprodenate 9687408.673 5467070.842 11662058.8 14230900.7 16576707.74 10544193.9 19168845.86 3267698.456 2881417.364 2001859.174 cystine 1787829.637 1983460.78 1941653.498 1808391.354 1618304.919 2380745.898 3283965.91 138620.1493 136500.8867 119561.831 cytidine 48752179.72 62958726.37 64962308.41 32094749.96 60954067.23 43932786.76 25609673.44 337942.2653 307211.0569 321526.2567 dihydroxyphenylalanine 12424201.39 12878435.21 9031340.983 13474705.85 8800291.893 14175004.01 6326789.282 2325181.287 3973059.578 842902.8125 epsilon-(gamma-Glutamyl)-lysine 3793901.03 3815166.162 3299355.04 3480922.946 3352723.976 3314249.407 4234838.979 292266.4619 269603.6442 247839.2461 Erythrose 23219146.25 23790019.36 24770505.9 23592199.85 24911776.22 22717443.21 13696965.54 2317283.451 3430020.679 3521566.142 Ethopabate 1783372.551 2061522.51 2952003.049 1389291.63 988637.3219 1946578.386 2151430.875 29748.82386 30708.13332 36172.58008 Formylisoglutamine 8542130.571 14116123.64 11752657.15 5259649.99 11563500.17 8204697.325 1257486.576 1678259.467 5790993.215 1005233.047 Fucose 27819419.53 30630620.99 28758921.21 31934594.01 28123374.87 37196249.13 30500914 1080359.938 953950.6345 635307.3263 GLUCONATE 186299551.9 189831478.1 212736919.6 203053853 195564539.2 168096755.2 153974984.3 1663026.388 1036018.628 1256831.715 GLUCURONATE 24500610.04 26040073.2 26586823.66 26077331 27145670.76 24390839.01 21922277.91 14009595.38 5793053.596 3292224.271 glutamine 206265445.4 188981907.3 193385913.4 177906410.6 235855024.1 192318909.1 180814427.1 3645292.916 3943273.474 3276549.034 GSSG 4116648.471 1033688.522 2011995.453 1024896.656 2942433.222 1597169.323 1148321.265 221584.6834 227863.054 177057.875 histidine 43119567.57 39928736.86 30255738.87 30841459.45 35582579.71 38535506.11 55240025.96 836850.5812 814200.9256 618858.5717 Homo-L-arginine 22565023.53 16568668.34 25168504.75 11987731.84 18162486.84 19635818.34 17773579.24 111694.3101 112173.2968 109227.241 Homovanillic acid 42600902.12 40154941.31 47738707.51 41949605.76 34068370.8 35294250.11 69103265.91 632004.3863 629764.9855 674884.8726 hydroxyacetone phosphate 27501941.19 34245354.37 44353085.18 28415048.6 25235966.95 30627876.68 42367885.66 257247.0988 257759.6037 203366.0788 hypoxanthine 64281911.98 77708620.48 95742962.35 40228719.46 75609374.3 58047187.2 30634163.93 212742.409 203920.0235 305601.0206 IN00105 2508323.265 2240454.012 1938705.311 1469500.89 2707602.803 2671072.619 1887838.915 660365.0864 655229.4358 560535.7961 inosine 29449659.78 30150317.37 35580514.42 20254781.93 35928895.88 29373486.56 17668350.06 307496.1866 280981.3283 272183.4612 Isethionic acid 116439541.7 125912269.9 135873008.3 136439036.4 139887925.5 138458939.6 110858020.9 637444.4847 602972.2738 817498.2212 isoleucine/leucine 362518159.1 390553922.8 303784418.3 342615024.4 261026869 457902483.8 475669523.3 1141698.319 707896.4006 481346.9209 Juniperic acid 4179816.626 1437911.888 7575790.38 2624655.468 2741044.156 3307295.979 2882471.914 523187.4027 838046.8848 303223.267 Juvenile hormone III bisepoxide 1266514.184 1392080.57 1498361.01 1031676.976 1117280.655 491092.8051 727747.8545 46590.13924 54539.6948 58224.77734 lactic acid 3613344066 4140501904 4533098142 3185777116 4204029202 4013142451 2707523654 106710811.9 92044266.07 74599092.44 Linoleic acid 6568572.498 894759.6782 8400102.175 2926410.638 3661555.968 4261479.718 2496371.093 67263.25318 77721.44277 88770.52508 lysine 117918807 101891373.3 82807357.17 95715723.97 95671995.25 103900842.4 167050714.5 83903.22279 83137.29532 86764.64217 LYXOSE/RIBOSE 10829665.83 10906111.94 25201107.31 9951424.854 10416656.26 10990624.26 12956962.88 761609.8608 794175.238 806282.9868 methionine 24410558.77 27740220.59 25008844.75 25308201.35 28157501.1 56073167.07 45197941.55 405875.3002 372986.8129 386159.3514 "Methyl 1-[(1S)-2,2-dimethyl-2,3-dihydro-1H-inden-1-yl]-1H-imidazole-5-carboxylate" 324941.876 453239.7354 472628.8258 529544.8329 217834.0511 637029.375 240019.7143 119909.3557 137657.2188 142113.0729 METHYL GALACTOSIDE 60780246.77 60732009.9 53467220.3 56743456.4 52855468 50853080.16 68668788.33 191540.9982 222562.0362 190655.6569 MFCD12546417 31869338.74 39548619.22 33098787.28 26654144.91 32431066.47 36969521.1 25405632.8 133188.1498 128963.3402 115778.4685 Mimosine 6837017.394 10041619.67 8329142.379 3560455.735 6938072.653 5975907.425 133240.0307 627262.2123 2571650.654 188943.0027 Mimosine (2) 18339343.7 16238529.63 20796539.54 12736528.5 12039487.44 14481556.79 1554111.671 4235469.673 10471191.2 1294556.249 myo-inositol 145397893.3 157385047.6 127742028.6 152554913 212487945.8 120227666.3 116922489.5 911119.0382 877804.0217 743113.3006 N(2)-succinyl-L-citrulline 17059393.34 14275992.08 11149753.54 14742177.92 14415997.68 13461081.43 23891005.37 203265.2639 192801.1877 162658.1032 N-acetylphenylalanine 1543958.68 2199291.965 2480024.468 1451548.399 1819537.355 1850588.015 2001083.861 70793.99144 73076.88322 87187.20343 Nitrosoguvacoline 17231620.23 19047695.77 18260151.4 8913757.739 13951782.99 14211648.21 164948.3824 1061969.814 5008203.483 227159.5257 Nitrosoguvacoline (2) 33757439.94 45699040.99 41510200.31 22274886.45 37091980.42 32613640.56 798386.1157 9561207.72 24694872.91 754188.7635 Oleic acid 17213766.84 4620370.183 22203819.12 8744420.895 12267479.61 15078856.83 6449622.929 1803718.303 1791646.534 1763021.515 ornithine 5232885.629 4855579.711 4871793.936 6749191.947 5048505.169 5060264.166 9414345.16 436826.7139 190618.4405 143285.88 Ornithine degenerate 23722559.72 27368948.44 28120741.59 31815237.47 27138056.27 27648894.4 58192534.71 105014.839 103486.4804 102217.7937 Ornithine degenerate (2) 17966583.21 17252005.96 22113737.14 18693530.41 20243553.28 19720069.34 24552110.95 408687.6554 428145.7322 314199.5813 Palmitoleic acid 5903744.624 1652732.636 7907420.747 2721178.074 3486131.886 4430961.819 3782004.126 467604.8212 702971.9145 190841.2427 Palustrine 2958957.576 2685350.334 4674042.409 5125494.36 4715120.355 3710229.636 295010.2046 811464.3382 1385715.214 48373.36842 PANTOTHENATE 945965820.2 1000962382 936650458.6 1161203415 643842085.2 844997724.1 1752519360 1426440.484 1415347.075 1210801.371 Paraldehyde 20182777.2 15783068.83 21594341.41 16160351.31 12756342.64 20660356.6 13882415.59 949504.8638 992458.6542 1490510.297 phenylalanine 166056295.4 181551751.4 177118603.1 154496248.9 156536092.6 172553158.6 258018212 556807.7489 558635.9851 511842.2417 Portulacaxanthin I 44585431.42 40906091.89 48682076.16 43855811.29 35353398.09 31890654.98 64896425.06 1264515.276 470209.7458 474156.7779 proline 20809969.42 20195771.1 21656595.04 16873255.09 17595538.63 26148922.76 34680414.63 367021.3216 426376.698 299605.0537 pseudouridine 89210550.36 89383724.19 94753231.04 86388914.8 93724102.59 78631476.33 63060493.83 1417368.861 1375932.971 1353266.445 Retinyl acetate 34340563.47 1750649.15 40226167.13 10359875 19452558.07 18491434.03 13225140.72 60219.14267 56855.8172 79474.07628 Serine 33930333.5 44464988.19 42986140.55 19477278.31 40348120.83 33849198.05 407009.0054 3913381.963 9782079.495 579628.2657 Stearic acid 92369952.5 54904983.74 134625119.3 59320050.76 77177011.03 70182428.3 52964234.41 16238600.19 17293792.78 12808884.65 Sulfuric acid 291957430.8 193424467 212913921.7 202117953.8 172534241.8 221003838.3 318232602.5 16835942.38 18323016.87 18714570.35 threonine 62094502.92 50396138.06 60096951.53 54792281.83 50102944.1 57268857.19 50691453.74 944747.4831 985556.2856 872075.5296 thymidine 9447217.835 6639649.829 7738603.013 6980803.57 8080110.808 8786876.451 4912513.715 184691.8961 178833.3562 160549.9057 Thymine 40264442.46 36968064.58 42915660.4 38228400.89 47085859.43 39625266.51 32331307.33 12247524.77 25150853.78 3265315.757 Tocopherol 1881868.908 639287.2533 1683726.297 1029455.143 1267948.478 1368035.741 820338.3045 44704.81903 41444.54228 55358.54334 Trichotriol 986856.4719 923024.9555 1008750.728 738934.0331 776553.3466 595000.2219 566904.3092 36891.33245 351351.8829 45433.97034 tryptophan 77803866.21 78992991.68 89854090.26 70594009.22 71810759.92 88212853.35 68169444.97 394071.8038 362139.7657 374929.2259 tyrosine 67874381.2 77162054.6 69330197.78 68615892.28 62126991.95 70285762.99 109064267.2 578854.487 539384.3578 447315.7534 UDP-GlcNAc/UDP-GalNAc 2228450.867 1154108.667 1615304.34 1445389.483 2161718.089 1566116.005 1087357.681 197479.5547 191891.05 161461.4944 uracil 29431108 43399214.78 32086758.63 35923956.43 24793324.97 29004358.91 38565490.26 310443.2037 778507.3594 1423205.522 Uracil degenerate 136471645.1 170874149.8 195445119.3 80688606.9 184476737.3 126526429.5 64363715.12 846725.1365 1568956.46 1215436.737 valine 91918390.1 91362192.8 104392110.4 98985269.84 91701767.64 95524255.8 140149930.8 1048403.581 974089.4398 619770.5168 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Tags C12 H22 O7 S C14 H10 O7 C21 H33 N3 O3 C4 H6 O P2 S2 C4 H9 N O4 S C10 H11 N O8 C5 H7 Br O5 C6 H10 N6 O4 S C4 H14 N2 O7 P2 S C7 H5 N O3 S2 C6 H18 N2 O6 P2 C5 H7 Cl O5 C7 H13 N4 O6 P3 S C25 H52 N O10 P C5 H7 N O6 C6 H13 Cl O6 C22 H43 N O C9 H18 N2 O12 P2 C11 H13 N8 O3 P C8 H10 O4 S C6 H10 O12 S C4 H4 O6 S C7 H8 N2 O4 C12 H11 N8 O8 P C6 H9 Cl O7 C7 H11 N O7 C21 H18 N6 O5 S C16 H19 Cl N2 O6 C6 H2 O3 S3 C13 H13 N8 O3 P C45 H74 N9 O3 P C9 H14 N2 O6 C18 H18 O4 P2 S C49 H59 N2 O15 P C6 H17 N O6 P2 C9 H16 N2 O6 C3 H9 Cl N2 O2 S2 C54 H78 O10 C11 H15 N3 O7 C7 H19 N O6 P2 C16 H11 N O10 C42 H88 N O9 P3 C5 H14 N5 O4 P C H3 Cl O3 C10 H12 N2 O6 C10 H12 N2 O7 C4 H11 N4 O8 P C6 H12 Cl2 N9 P3 C8 H19 O4 P C31 H58 N O3 P3 C7 H21 N5 O P2 S C7 H12 N2 O2 C27 H52 N O10 P C14 H30 S3 C8 H6 N2 O4 C31 H47 N3 O9 C36 H82 N7 O14 P C40 H81 N3 O8 P2 C16 H34 O5 S C3 H7 N4 O P S4 C5 H16 N9 O7 P3 C8 H16 O7 C7 H9 N O7 C39 H82 N4 O6 P2 C19 H31 O10 P3 C9 H26 N6 O6 C9 H8 Cl O2 P C2 H3 N4 O6 P S4 C7 H19 N O8 P2 C13 H26 N O P S C3 H N2 O3 P S C5 H2 O4 C18 H38 O6 S C8 H9 N O6 C51 H75 N2 O7 P C4 H8 N10 C18 H38 N6 P2 S C16 H27 N O S2 C23 H41 N2 P3 C15 H29 N4 O3 P C22 H38 O2 S2 C5 H18 N9 O8 P3 C8 H22 Br N3 O3 P2 C26 H12 O2 C21 H33 N3 O4 C36 H76 N7 O3 P3 C11 H12 O14 C9 H26 N10 O6 C16 H36 N8 O4 S C32 H45 N O7 C19 H38 N2 O3 C8 H4 S3 C13 H22 Br O3 P C11 H25 N8 O P C15 H29 N O3 C6 H15 N6 O4 P C15 H24 N10 C9 H20 Cl N2 O9 P C11 H15 O P S C3 H10 N6 O3 P2 S2 C6 H17 N O5 P2 C8 H10 N2 O3 C2 H6 N9 O2 P C19 H12 N3 P S C3 H2 N4 O3 P2 S4 C12 H24 O5 S C10 H11 N3 O6 C5 H16 N9 O5 P3 C56 H81 N O8 C15 H19 O2 P S C11 H15 N O10 C16 H29 N O3 C13 H31 Cl3 N5 O3 P S C17 H20 N8 O P2 S C34 H32 N8 O2 C7 H16 N2 O12 C6 H11 N3 O2 C14 H6 N2 O3 C14 H24 O2 C20 H44 O6 P2 C21 H47 N3 O7 P2 C17 H38 N O7 P C27 H39 O2 P S C16 H5 N5 O S C41 H79 N10 O5 P3 C24 H30 N4 O3 C16 H35 N4 O P C7 H18 N5 O8 P C16 H37 N4 O P C11 H24 N6 O13 C24 H26 O C8 H15 N7 P2 S C3 H4 N3 O6 P S2 C29 H59 N3 O12 C48 H89 N3 O3 P2 S C14 H36 N8 O3 P2 C18 H24 N4 S C13 H39 N8 P3 S C7 H15 N O9 P2 C11 H13 N7 P2 C8 H23 N4 O2 P C15 H33 N6 O5 P C9 H26 N6 O3 S C14 H26 O3 C11 H18 N10 O S C23 H48 N O10 P C35 H74 N9 O3 P C41 H63 N O3 C46 H57 N O4 C45 H74 N3 O5 P C14 H24 O3 C41 H74 N O7 P C16 H18 N4 O C17 H29 N3 O3 C37 H82 N3 O7 P3 C7 H20 N9 O7 P3 C38 H24 N2 O4 C12 H32 N8 O3 P2 C42 H71 N10 O P C30 H70 N8 O13 C14 H21 N2 O2 P C8 H17 Br N5 O6 P3 C31 H75 N9 O8 P2 C21 H34 Cl N3 O3 C48 H55 N5 C5 H18 N9 O7 P3 C38 H86 N7 O6 P3 C30 H63 N7 O C18 H34 N2 O13 C32 H69 N8 P S C36 H79 N6 O16 P C30 H26 (10S)-Juvenile hormone III diol (2S)-2-Hydroxytetradecanoic acid "1,4-Dihydro-4-imino-1-Î_-D-ribofuranosyl-3-pyridinecarboxylic acid" 1-Palmitoyl lysophosphatidic acid 1-Stearoyl-2-hydroxy-sn-glycero-3-PE 16-Oxohexadecanoic acid 2-Furoic acid 2-Naphthalenesulfonic acid 3-methyl-2-oxopentanoic_acid A 3-OH-VPA 4-phenolsulfonic acid 4-tert-Octylphenol monoethoxylate 5-Nitro-o-toluidine 9-Oxononanoic acid Acetylcarnitine AJ4900000 alanine A;B;D;E Alanylclavam Arachidic acid Arachidonic acid arginine A;B;D ascorbic acid 2-sulfate Cholesterol sulfate citrate A Cyprodenate cystine A cytidine A dihydroxyphenylalanine epsilon-(gamma-Glutamyl)-lysine Erythrose Ethopabate Formylisoglutamine Fucose E GLUCONATE A;B;D;E GLUCURONATE A glutamine A;B;D GSSG A histidine A;B;D;E Homo-L-arginine Homovanillic acid hydroxyacetone phosphate hypoxanthine A;B;D;E IN00105 inosine A Isethionic acid isoleucine/leucine A;B;D;E Juniperic acid Juvenile hormone III bisepoxide lactic acid A;B;C;E Linoleic acid lysine A LYXOSE/RIBOSE A methionine A "Methyl 1-[(1S)-2,2-dimethyl-2,3-dihydro-1H-inden-1-yl]-1H-imidazole-5-carboxylate" METHYL GALACTOSIDE B;D MFCD12546417 Mimosine Mimosine (2) myo-inositol A N(2)-succinyl-L-citrulline N-acetylphenylalanine A Nitrosoguvacoline Nitrosoguvacoline (2) Oleic acid ornithine A Ornithine degenerate Ornithine degenerate (2) Palmitoleic acid Palustrine PANTOTHENATE A Paraldehyde phenylalanine A;B;D;E Portulacaxanthin I proline A pseudouridine A Retinyl acetate Serine Stearic acid Sulfuric acid threonine A;B;D thymidine A Thymine Tocopherol Trichotriol tryptophan A tyrosine A UDP-GlcNAc/UDP-GalNAc A uracil A;B;D Uracil degenerate E valine A;B;D METABOLITES_END #END