#METABOLOMICS WORKBENCH boryana_ptrva_20240116_210712 DATATRACK_ID:4581 STUDY_ID:ST003085 ANALYSIS_ID:AN005045 PROJECT_ID:PR001918 VERSION 1 CREATED_ON February 16, 2024, 11:21 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 7) ST:STUDY_SUMMARY Untargeted MS analysis of embryonic and maternal CSF. Metabolome changes in ST:STUDY_SUMMARY embryonic and maternal CSF and serum at E14.5, Saline VS PolyI:C injected into ST:STUDY_SUMMARY mother, collection at 48 hours. 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 #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:mock | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP935; Sample source information=mock 1 empty tube treated as samples SUBJECT_SAMPLE_FACTORS - 2 Sample source:mock | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP936; Sample source information=mock 2 empty tube treated as samples SUBJECT_SAMPLE_FACTORS - 3 Sample source:mock | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP937; Sample source information=mock 3 empty tube treated as samples SUBJECT_SAMPLE_FACTORS - 4 Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48 Hrs RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP927; Sample source information=E14.5 saline S1 SUBJECT_SAMPLE_FACTORS - 5 Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48 Hrs RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP928; Sample source information=E14.5 saline S2 SUBJECT_SAMPLE_FACTORS - 6 Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48 Hrs RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP929; Sample source information=E14.5 saline S3 SUBJECT_SAMPLE_FACTORS - 7 Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48 Hrs RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP930; Sample source information=E14.5 saline S4 SUBJECT_SAMPLE_FACTORS - 8 Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48 Hrs RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP931; Sample source information=E14.5 PolyIC P1 SUBJECT_SAMPLE_FACTORS - 9 Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48 Hrs RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP932; Sample source information=E14.5 PolyIC P2 SUBJECT_SAMPLE_FACTORS - 10 Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48 Hrs RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP933; Sample source information=E14.5 PolyIC P3 SUBJECT_SAMPLE_FACTORS - 11 Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48 Hrs RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP934; Sample source information=E14.5 PolyIC P4 #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 For polyI:C experiments: Pregnant female mice were injected intraperitoneally TR:TREATMENT_SUMMARY (route of administration) with a single dose of 20 mg/kg polyI:C (sigma aldrich) TR:TREATMENT_SUMMARY and controls will receive an injection of 0.9% saline embryonic day 12.5-14.5. TR:TREATMENT_SUMMARY Samples were collected either 3hrs or 48hrs post injection. #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: linear gradient from 20% to 80% B; 20–20.5 min: from 80% to 20% B; CH:FLOW_GRADIENT 20.5–28 min: hold at 20% B. CH:FLOW_RATE 0.150mL/minute CH:COLUMN_TEMPERATURE 25 #ANALYSIS AN:ANALYSIS_TYPE MS #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 11 Factors Sample source:mock | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- Sample source:mock | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- Sample source:mock | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48 Hrs Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48 Hrs Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48 Hrs Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48 Hrs Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48 Hrs Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48 Hrs Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48 Hrs Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48 Hrs XYLITOL/RIBITOL/ARABITOL 473487.8994 495748.0014 465016.4831 9170433.534 8527839.094 5583943.458 7631215.784 7680940.675 7236733.523 7891816.086 7156993.65 valine 1215543.196 171060.264 267083.4401 309711988.5 225302151.2 169944191.4 300052890.7 206079959.4 266124908.1 210046896.1 244350082.2 Valeric acid 26204610.06 12699615.99 7987055.728 104672371.7 77368331.38 58235451.19 73965644.97 89804340.5 93579469.06 76413849.3 58355865.04 US1840000 13255840.33 10094138.85 10116274.79 38320211.21 37499538.24 20310530.5 36751355.25 32631180.23 40354428.39 32062833.85 35115452.69 uridine 1400709.068 1506336.258 1987989.738 14426697.48 21540898.91 5866785.571 29671574.9 16573121.81 12897304.25 20338029.48 30230017.72 uracil (1) 2683787.524 4475975.268 8009755.768 79617200.85 124568715.2 46770245.3 189725762.8 89299510.78 59599015.91 120092857.9 192928374.3 uracil (2) 2684122.83 2852351.143 6231795.666 24066955.26 52428709.14 13175149.42 72661589.01 40173760.15 28355461.93 51012559.34 75765328.28 Uracil 1421471.725 1106511.563 1669282.749 12218746.31 13510620.28 11246033.47 13802047.7 12824679.92 13422143.95 11173887.96 12555256.99 tyrosine 4387860.517 3684987.211 3303331.772 107467627.5 85880081.52 48870960.55 117868563.1 52905844.06 69076575.69 57238850.23 73823491.19 tryptophan 9485399.19 8456981.758 7730535.527 124948058.8 140166712.8 91738610.17 141122297.3 107749530.8 125473013.1 122746030.2 147060010.1 Thymine 42418093.66 33432830.5 36989606.9 1536834430 1341928707 213192375.7 1401698135 866039726.9 1444295921 1201480376 1537710899 THYMINE 10929391.37 8581535.887 10988967.39 66181011.08 48587005.25 18524512.37 62849180.4 41709944.07 60178475.95 47288253.12 59580753.34 threonine 517475.4442 476599.9855 420942.4931 134175711.6 96949848.55 115284530.3 112455352 96837383.27 96065097.61 63498032.28 89880675.77 Thiosulfic acid 2283846.621 5783283.356 809811.2119 9602464.818 9338054.937 7356994.32 7745428.954 11686471.99 7663722.459 7131011.488 5362831.734 Teclozan 286515.4671 151467.7108 112739.3695 1552611.43 1609172.538 1234796.837 1451069.843 1481236.358 1395660.789 1417855.277 1516833.098 Tauropine 469674.6061 292519.5038 295081.5559 21718424.39 21896457.98 16757571.18 19669173.96 19243200.99 19033971.95 20002423.63 20476746.97 taurine 332429.3159 293883.6007 286918.5154 281896413.7 217899657 175237912.9 281999443.7 141280935.7 220913692.6 143455237.4 186379358.1 Sulfuric acid 17754699.21 13928563.59 12506969.54 280938689.4 280078463.9 190722128.6 260424917.8 178867994.6 217913205.4 199973936.1 196232502.2 succinate 26167340.49 16038594.6 22447567.78 77098435.03 97972252.92 53457481.33 113441883 80119170.75 73249111.44 77325657.73 98917113.1 SJ6300000 9013947.712 7771873.629 11613014.05 66195967.32 57325737.47 17245359.17 64422994.29 28194592.12 65344779.93 38538074.54 65602700.29 serine 2921176.387 599070.4943 1100533.463 36983531.91 28670916.77 22057605.2 38589696.88 24220797.31 26525985.53 23936643.99 32365749.93 Sakuranin 459571.2578 193099.606 176053.578 5767854.279 17471771.46 3725699.205 23474153.36 3346971.273 9396958.477 2258787.936 18063002.47 Retinyl acetate 48049.47417 41526.3046 45984.35916 110199016.5 115890891.4 89944938.93 128944764.8 119821708.3 120040855.7 107660351.9 102404539.6 quinolinic_acid 1848850.338 1763312.14 1947812.87 16864432.53 15368102.88 11860850.46 16214486.31 15564248.91 18692249.82 16423440.84 22085843.17 Pyridoxal 1612218.706 518737.883 678640.6263 15510429.46 18664350.58 20861422.91 19498515.6 19478898.1 22419668.57 15576780.26 15253370.61 Pyrazinoic acid (1) 21065403.87 20888820.4 22455707.44 89395976 77675992.3 37434757.58 90736896.34 59574362.05 88190618.94 66450251.99 90503403.66 Pyrazinoic acid (2) 2365376.823 1751536.691 6738733.248 13123580.9 11144936.76 3855644.439 13426540.77 6091312.377 13546638.45 10055968.61 12679505.51 pseudouridine 334430.5565 1311666.144 1663171.74 50598033.22 51955755.76 39332523.34 42263225.81 48024067.13 41724819.48 50206573.95 44462544.2 Protocatechuic acid 11620043.7 3836714.767 5010979.504 26305273.69 25699841.86 13863467.9 22523882.26 26188994.4 22456681.53 25491112.73 23562334.07 proline 1007458.091 148764.4473 135633.2466 122984475.8 94184042.26 65970607.72 140901119.3 71976922.02 96845794.05 64536371.95 99637882.74 pretyrosine 14823360.35 5453661.318 4999427.903 30041234.8 29444034.59 23189956.73 26718894.03 28528354.21 29620087.96 26885415.93 27678208.16 Piracetam 2706844.758 2322103.725 2634413.278 61443346.82 61144472.95 11618518.23 66088031.98 47753025.43 66875380.25 60971075.7 63252256.99 Picein 483528.0558 457657.7841 462667.3714 41249101.18 24039733.34 7918297.029 19881842.16 43518191.84 44965653.13 29688052.55 29011152.57 Phosphoric acid 4652283.246 1400862.752 5664583.366 436151084.2 601280685.1 352536845.7 516386532.4 487072836.1 475388223.6 441641020.9 562200574.7 phenylalanine 8592274.466 7878297.924 7558888.877 295204806.8 254822783.3 144413131.2 331378740.2 159670526.8 188457862.3 170799833.9 232779371 Pantothenate 952300.2033 289498.8936 290643.8469 1867298380 2042521881 1535637141 2121634098 1276728521 1354542159 1317855284 1542006557 Palmitoleic acid 127649.3288 136364.1262 1406711.632 12835072.57 10558262.42 11919234.91 12892326.03 12691795.22 12964583.34 12644379.77 11590344.34 palmitate 33316996.27 34114209.84 24539443.95 177105356 168018999 123912627.8 175872580.3 98749747.01 104077952.3 104450877.7 101047244.8 OXOPROLINE/PYROGLUTAMATE 49619644.48 17329173.05 15662818.31 59099726.6 52395068.42 46772049.34 55833738.15 49668975.78 52827400.43 51259540.14 50507954.46 oxiracetam 3144986.761 2974574.415 2752896.32 33888748.51 29537911.76 7109984.659 31124827.42 19068567.36 34962029.09 29740468.02 33199889.91 Oxalosuccinic acid 6763478.945 14743046.99 12313648.92 41045755.56 35066271.96 28477685.61 47128066.09 35982838.48 31456791.65 33371580.14 39958200.79 Orotic acid 136253.6024 386156.4512 552420.404 17235159.81 16302500.71 13838143.9 20023589.3 13540457.76 14483936.54 14173393.14 14482629.72 Ornithine degenerate (RT = 9.874) 323374.4701 121482.287 129694.9344 15727584.33 15181199.87 9883560.065 14158127.26 12746465.83 13166804.33 13542398.93 12579149.8 Ornithine degenerate (RT = 14.706) 563588.6998 1397042.221 537651.1605 55829967.1 34760093.67 28444645 51916455.87 29695889.23 45033846.29 30891834.17 47211430.72 Oleic acid 2053322.905 275005.1888 2004439.381 15744250.33 10230962.95 12957780.22 14551689.89 15659142.15 14592979.3 14228432.08 13664730.21 Olaquindox [BAN:INN] 37516.41041 32789.23429 58189.87621 1996051.297 2079323.633 244852.2676 1907337.792 560212.8591 3828156.204 1295842.057 1731230.167 N~2~-Acetyl-L-ornithine 294001.0194 250261.0009 264121.7863 15790451.22 22592584.44 10418864.56 25197875.95 11694408.82 17613530.51 15286803.44 16853259.9 NORVALINE 356685.6547 237782.9356 203834.5777 21831301.7 16713998.18 11420341.33 23366625.63 12217425.2 14026689.27 12071864.74 12260325.66 Nitrosoguvacoline (RT = 2.722) (1) 1743202.14 1114297.625 2857336.597 44698450.07 36252230.3 5543184.973 51661086.6 18088816.52 40870057.37 26214886.16 36989024.88 Nitrosoguvacoline (RT = 2.722) (2) 346435.3045 184173.6726 652611.4617 9088982.507 7565630.983 1004436.866 8774865.833 2622780.015 8466683.62 4773480.09 7948457.902 niacinamide 29921838.22 25332445.65 27829067.27 114015265.4 101204344.9 53878723.9 111542573.2 74938715.77 119308151.9 84234709.29 107698105.5 Niacin 2410869.291 1620233.8 2431524.26 11209530.06 10873093.97 8447910.85 10867867 11006780.05 12689187.28 10471034.01 14720303.88 NI3400000 (1) 7182694.58 4771834.772 8148318.57 79727647.82 72426015.58 12631636.6 78700208.85 60612781.26 74627068.06 70238598.81 74271659.64 NI3400000 (2) 5267847.695 5130805.843 8076831.425 32403970.43 30744086.88 10441776.44 24923842.88 20029420.42 29831700.87 28578506.25 28976640.78 N6-METHYLLYSINE 99207.07327 85310.14845 80107.4769 8569605.072 7920629.316 5572951.673 9251176.004 4476342.962 5806459.55 5108889.942 5781505.877 N-Propanoylimidazole (1) 27687057.69 22846530.23 26095063.22 90233483.6 87283222.93 40837588.72 88670373.16 65554713.56 89186716.29 72196341.75 82949446.1 N-Propanoylimidazole (2) 7136289.748 4954072.927 5785958.168 20302353.76 18051563.13 9428202.101 19107689.21 17630800.65 21026063.34 18475834.73 17128508.09 n-heptanoic acid 13781632.82 8674932.3 8193651.72 36844352.52 36408346.41 24304075.65 33112674.96 33671478.77 36619648.6 33233730.88 34124732.12 N-ACETYLSERINE 2381583.132 1355744.229 871768.5077 28809930.67 27906496.66 24791728.82 24557466.47 24311060.06 24384163 25621142.1 23968124.52 N-Acetylgalactosamine 6-sulfate 226864.3664 142558.0623 147593.7441 5867119.601 4441774.665 7062045.487 8478517.248 7876969.801 9165987.783 6653449.832 6002094.743 N-ACETYLALANINE 12540164.35 11212830.88 8715111.804 69311556.7 61324396.29 51413164.57 58244297.28 58354492.09 59865935.23 57637490.12 54831224.56 "N(3)-(4-Methoxyfumaroyl)-2,3-diaminopropionic acid (1)" 994389.4857 1884035.253 1950887.243 204787707.7 180893554.9 22015057.85 206843829.5 76042536.93 209332692.8 159282628.4 210405196.5 "N(3)-(4-Methoxyfumaroyl)-2,3-diaminopropionic acid (2)" 2631655.405 2791714.458 2760260.824 11724485.41 13064033.98 4521662.947 11194176.48 7306434.814 12708229.82 12196010.11 11860984.97 "N(3)-(4-Methoxyfumaroyl)-2,3-diaminopropionic acid (3)" 1451024.727 1612121.07 1303662.739 9305635.494 7235768.664 1919983.596 6639983.589 3669471.14 8625399.41 3628340.969 9682730.835 N(2)-succinyl-L-citrulline 140728.2199 122311.0093 124739.0186 30401244.55 36288633.29 19151141.18 39179579.84 25822029.05 29947532.15 23501811.49 27909396.14 Myristoleic acid 38725.87616 33468.47301 74010.68938 1116441.751 1021650.748 905632.1426 1142132.428 923631.9922 1126183.286 1132895.039 999431.2662 myo-inositol (1) 680283.2857 349772.6519 462986.7018 123913546.8 183610875.4 123292676.1 169105016.1 127384056.6 149842124.5 140708876.4 164566250.5 myo-inositol (2) 808289.7551 168588.1929 1795100.02 5167367.85 4375747.031 2863052.155 3282739.098 4648214.768 5718565.891 4194793.279 3414265.949 MW_97.97685@RT_8.603 3593264.332 1273326.501 1641445.837 190427532.7 175462296.5 145318356.7 160379460.1 152852693.7 173395819.6 169132500.6 175048837.2 MW_886.55741@RT_1.648 30555.28077 29035.68572 30537.43278 94931.94987 97118.39012 88812.5567 131207.2512 266080.5615 357904.8912 185418.3115 199986.3224 MW_819.56496@RT_1.710 47421.65629 40748.11885 45383.52422 190206.6681 183401.946 154423.9511 672003.6803 737926.1585 1234338.248 297750.186 1144371.495 MW_793.54972@RT_1.717 29631.57165 25351.51077 27191.30288 88456.12475 189531.7097 48511.40129 322781.2392 144032.4403 806254.9465 209078.9655 559855.3926 MW_641.40835@RT_1.745 101045.2219 27864.56434 30171.66502 4518984.835 6287885.524 1693933.533 2244322.872 890377.7009 654551.7653 393839.516 559006.0227 MW_605.33252@RT_1.875 64904.94034 58572.70231 62720.5499 245272.2753 897562.1193 604819.5306 614747.2954 1967005.125 1823005.952 876722.6625 530616.1144 MW_581.33297@RT_1.892 64294.82322 55067.8861 58406.32923 151475.9885 562815.2475 529886.7701 473885.5973 1505396.506 1528334.201 890198.8205 630350.6385 MW_557.33318@RT_1.931 127965.1407 62669.64653 66587.82412 1961898.422 2570195.87 2279656.296 3893664.557 5959700.815 6745845.109 4980637.665 4548654.939 MW_555.31773@RT_1.956 43757.52593 37073.5794 39391.46176 384381.1983 785332.2841 643843.4622 786662.8663 1114407.189 1248120.973 958517.66 435263.8435 MW_529.30027@RT_2.009 55721.91586 48626.86163 49204.34147 378260.5829 318276.7799 530599.0388 824416.0375 362879.6393 1008832.695 836939.0682 803492.6273 MW_473.09572@RT_4.840 531970.8594 220297.7943 199050.6862 3239574.658 4283998.436 3304966.639 11132737.6 3544109.649 2051612.806 7557032.869 12054609.4 MW_466.10637@RT_4.823 743286.9621 275869.8555 251517.2151 19125927.26 22371696.98 9835409.61 41091857.12 20259249.08 9532474.649 27328342.07 45648486.2 MW_450.95852@RT_12.428 338120.2249 122900.1842 227944.0486 642434.9095 1591273.549 2506747.167 1812390.044 7912608.786 6751203.738 8198361.297 762657.9455 MW_438.24739@RT_1.771 143782.2897 207192.8584 128983.4796 520803.0416 839963.7944 704817.3254 592094.6597 1439063.011 1128158.331 578554.2135 808814.8647 MW_426.04486@RT_11.933 10944779.87 4569444.637 5610344.242 69087241.74 68346607.06 32704462.12 62920306.39 66484374.93 62619725.77 50953577.72 61266445.61 MW_425.04841@RT_11.930 2000606.452 642611.6814 1114816.227 15983812.63 14682472.11 7125888.372 14880942.69 16209218.48 14220734.78 11463224.12 13428196.7 MW_412.13438@RT_6.720 195048.7471 156382.6629 154056.6384 2633634.507 2610752.444 2159877.269 2361150.788 2521383.307 2324840.193 2759577.787 2422393.945 MW_409.05356@RT_12.324 120485.3105 107834.6789 112235.877 1669944.931 2039472.943 945991.0241 1530481.976 1855104.53 1700782.823 1137081.552 750466.1084 MW_408.03426@RT_12.293 621124.857 520345.1564 666816.1804 74833106.12 78230478.76 61634456 88034767.3 66994431.77 72279068.82 85207380.09 73567656.97 MW_407.03808@RT_12.300 190280.1717 156646.4606 255600.4561 18646753.05 21194630.35 15642387.75 22137423.71 17815774.48 18474416.49 21982428.74 22155365.5 MW_398.20613@RT_2.153 64996.00418 50459.40493 48657.9771 618173.1097 768457.1413 506309.2049 640696.2413 422451.0902 476818.4419 385431.6242 571255.4352 MW_392.03922@RT_12.324 4073753.469 3068273.038 2675801.358 53397329.89 63169098.63 31772607.03 58481860.79 46265185.82 52181660.07 37330182.97 46557258.72 MW_373.97772@RT_12.399 13189971.09 5436626.904 7294951.831 48125284.52 96847406.7 121984496.1 106554029.6 95242862.43 86476162.53 102675157.4 106525942.4 MW_372.98140@RT_12.400 3190048.145 1189825.49 1798043.898 23462154.18 24053721.22 30376473.51 26544153.22 23489935.59 21693680.46 25811165.88 26587354.67 MW_370.20516@RT_14.713 71264.62668 72079.27508 72559.5793 9976121.502 5251998.895 4638340.042 9194390.355 4215307.108 7933625.012 4525839.215 8282497.881 MW_370.09144@RT_8.891 831089.5176 1160727.01 1320160.237 74534163.23 66621815.39 59298648.47 59321051.02 63479233.5 63553435.14 63710166.15 57503392.69 MW_344.19851@RT_1.985 55835.37357 47310.87028 50592.90821 1645646.457 911606.1314 1468405.195 515142.1623 1287339.57 1252149.783 1688516.273 1462862.685 MW_336.04957@RT_12.321 305498.2912 58511.42595 98772.34728 8355083.481 10370149.17 14657509.84 37545281.44 24974032.2 17677289.16 41780385.68 18826411.15 MW_332.27121@RT_1.719 38727.78152 33277.7125 36033.00528 837449.8189 892418.4374 846788.0705 1136042.732 900961.0952 959227.7844 798491.7304 320263.9957 MW_330.25545@RT_1.725 44994.38813 38662.43439 43060.57745 2037272.255 2086220.158 1877711.964 3057870.057 2213976.28 2263007.839 2232148.783 1584245.662 MW_321.06957@RT_13.811 107693.4142 63812.31618 58794.7328 15007668.98 11755523.45 11253105.73 14917425.15 12836296.05 13120764.71 13540592.02 14738167.67 MW_320.07046@RT_14.104 107693.4142 66522.87356 64467.33785 16578537.38 11602460.47 11324831.57 14781543.87 12707276.61 13318057.7 13540592.02 14552417.83 MW_319.02183@RT_10.792 3241060.533 2588305.573 2734682.609 12992182.83 14051902.29 10265341.3 16625205.79 10861860.14 11439586.1 11732899.87 3996016.444 MW_310.18897@RT_1.849 111519.4277 45076.75104 49130.98183 1179392.159 754520.6389 84047.1665 1088085.749 251761.0808 1234596.344 496961.9391 883164.5249 MW_305.98890@RT_12.146 961908.1139 162546.8744 2298959.147 42098097.11 39924970.77 39740997.5 46334275.82 31965472.07 36614950.85 43790231.16 41366190.62 MW_303.05874@RT_13.814 388026.0102 240878.318 281151.3582 6150697.048 5274791.933 4992685.695 6098065.189 5270530.117 5588398.979 5496524.431 6297862.556 MW_296.20981@RT_1.936 45564.0497 42062.38396 43786.93134 283250.1708 708165.3155 60811.29789 659700.5536 443325.0324 899493.5483 700270.4063 982838.4659 MW_296.00026@RT_12.402 10598224.59 4390366.561 6935535.176 191049284 177851597.1 178942638.1 197287794.8 166271162.9 169040296.7 172734697.5 151694907.7 MW_294.14960@RT_1.769 1608019.443 69628.37788 36212.96362 1294729.809 633941.324 918188.8716 737064.9929 319362.2983 203499.3745 471039.8275 325604.2837 MW_283.21457@RT_1.909 334860.7555 279549.3379 232603.2856 1292772.775 1259271.162 886914.6648 1162206.99 1055478.371 1192217.61 1030941.89 897273.453 MW_276.06460@RT_6.178 10103728.63 2865872.03 2451450.051 879649303.8 858046682.3 621534792.3 833054386.7 716857157.5 772771982 753515547.4 827213585.8 MW_275.06845@RT_6.188 1358796.842 279222.1923 275093.1402 208845510.4 209591521.8 145026927.4 200072132.7 172474104.9 186112385.1 176701871.6 195293570.2 MW_262.04896@RT_6.228 557667.3011 1756657.185 984907.9474 84558748.69 97547013.1 18928931.36 90468884.01 71917628.26 88236878.16 97879066.33 98557038.36 MW_260.13721@RT_6.892 139655.0538 117673.339 114839.5222 16747052.38 14089270.55 10922239.4 14838540.96 10951756.58 14645103.81 11120769.31 12038700.93 MW_256.06953@RT_2.166 204315.8647 351167.2556 276334.6965 1400774.358 1760269.885 612157.6651 1734620.523 1106077.964 1966625.095 1781611.949 1053667.587 MW_249.03070@RT_13.154 75163.7358 61540.76201 60108.14562 8599844.117 9352329.221 7051166.286 6482163.302 7451595.176 7094024.305 5911644.602 5456375.681 MW_248.10026@RT_9.781 157590.2879 161465.6724 155827.9578 16583514.97 12487156.49 12512425.89 12668466.75 13572567.37 13399475.08 10608346.55 10933928.68 MW_246.08459@RT_4.999 517555.072 1581005.112 1353142.332 20745464.14 18935144.15 14229615.26 18674977.28 17534059.94 16594052.28 19223482.93 16835230.39 MW_245.05797@RT_5.488 105440.7091 85846.05508 86281.19825 5392307.62 5346438.222 3941851.462 4937920.766 4752199.403 4138687.251 3808213.944 4565915.864 MW_234.08527@RT_10.478 138447.6789 119335.7193 124116.9405 6442016.866 5375610.024 3959105.659 6574994.937 4631162.93 5919259.577 4239290.738 5020549.688 MW_231.11079@RT_6.874 119401.3315 100607.5539 98184.71643 6483717.408 4996077.764 4625220.688 5682429.784 4237423.685 5963850.791 6140834.846 4568117.506 MW_226.05853@RT_2.614 846228.8435 440366.2897 1920254.815 9165368.019 7806328.497 1641304.885 8239899.875 4421265.789 8344125.733 4269408.527 4327083.648 MW_224.17717@RT_1.837 53300.48302 36522.13558 39806.95897 958186.1125 1018259.2 766779.5554 1115812.369 1064378.408 968810.0301 908586.9266 919777.9798 MW_224.08912@RT_6.649 133614.4459 141701.8274 150211.2345 21805485.41 21857433.8 13292614.45 16894698.75 18056053.63 18141112.79 14462441.23 17188432.23 MW_217.91624@RT_12.235 536709.7812 220491.4854 162546.2748 14327480.88 15390412.46 12899348.56 13828763.66 10545220.92 12292564.44 12476846.33 12523188.77 MW_216.03964@RT_8.684 710272.0907 625729.9666 623546.8662 338915002 240038805.5 211573126.7 164126623.5 304801682 347435759.1 270797316.8 228657331.4 MW_202.02961@RT_2.007 35209.06916 29833.62692 31903.23786 38536689.74 37720735.92 13474662.74 24959939.88 39287196.7 47015165.1 35769224.12 32811626.66 MW_201.11156@RT_6.917 433333.6756 371900.6027 353159.4524 6613728.969 5976982.757 548240.4078 7489952.937 2154424.499 7068717.588 3343806.848 6940519.404 MW_196.09328@RT_14.706 104338.7494 104484.1012 105180.3367 13857769.86 10289379.23 9729036.686 13345281.73 9099951.949 12547659.27 9592019.42 13024425.75 MW_195.93432@RT_12.238 276786.0673 120827.9488 118766.2288 231070567.8 235441579.6 155159208.5 211691269.4 133261806.5 174791792 153552951 151003712.8 MW_184.04800@RT_2.285 433179.6546 479569.7872 2823667.29 88929114.64 71252599.66 7224230.49 86261757.97 22813489.16 83983637.67 48515563.73 77817207.03 MW_167.02491@RT_4.922 779791.6604 376449.6026 352145.1236 257429724.2 230469161.7 200281068.1 238932958.2 205634040.3 210145613.3 215286223.8 229903000.9 MW_157.08491@RT_14.732 84003.15197 84963.41847 85529.57688 6130208.879 3818191.68 3070283.578 5711714.994 3147600.09 4938980.084 3312635.127 4880396.17 Mimosine (RT = 2.163) 4239841.616 2707932.017 3696379.495 45770664.92 34392539.97 8827727.203 34989634.21 15915512.01 30786394.29 24922558.49 26971127.71 MFCD12546417 171113.5621 125099.282 124713.723 183502542.3 105890766.9 143094072.8 129442206.2 168260864 180431544.5 215559174.4 198258000.9 Mezlocillin 459628.1213 657323.9974 520408.9477 2901484.994 2918504.063 1939508.529 2614746.079 2956387.926 2666794.91 2550432.477 2598392.14 Mexoryl SX 934530.7524 326042.3148 297260.6589 14558564.63 10831263.93 5603223.321 17518470.13 9246947.461 10267944.55 9796169.873 14288393.49 METHYL GALACTOSIDE 195451.7835 160285.6189 140732.4367 50396603.7 52823157.28 31047611.48 44460456.17 42156071.14 46242887.99 40577706.03 30082614.58 Methionine sulfoxide 713592.5644 523012.2037 519621.2428 94316261.39 62629080.49 26186076.87 75781518.9 61850437.99 85737408.12 70039631.25 78762337.98 Metacycline 107275.8946 83610.57256 79313.18348 1218698.526 918688.4312 149018.064 1470460.11 592610.0593 1588497.854 679648.1773 1494807.51 lysine 115400.3362 70429.09935 171716.0395 369633424.5 204786634.5 159809683.7 326860712 156020295.2 213338263.8 133028639.5 207623860.6 LU3453000 10827154.73 8537085.183 8293278.241 25184651.83 35235330.56 26654107.66 32156411.71 32923437.02 23574518.42 28479747.08 31381864.46 Linoleic acid 449930.0935 179756.7428 58163.33543 11360651.37 7088612.475 7718739.991 9006348.768 9186532.063 7938264.913 8453288.682 7902317.244 leucine 2276552.435 1304659.461 1025942.031 595522468.4 477052924.9 281243193.4 636829116.2 326954750.4 465078290.7 372104346.3 465318380.2 laurilsulfate 9270419.802 8732133.479 6393284.505 164746211.4 217825302.8 57267748.03 63865616.59 24177879.76 26110159.97 23373520.37 28086213.52 lactic acid 132832952.9 87841508.66 91349304.45 5502638037 5376295515 3468265722 5672559766 4617385263 4255709014 5138891926 6316551252 L-coprine 1077917.055 1046797.668 910708.6751 36160650.92 32538882.45 6547158.167 34535053.8 17642292.88 35129980.45 29892268.01 34910240 Juniperic acid 285449.0861 345222.743 331970.7042 3154879.987 3206770.309 2556179.953 3591788.284 3046368.837 3416654.773 2703211.102 2498389.897 Itaconic acid 6449175.938 5294699.007 3586443.344 86857290.82 94349363.18 72311690.27 96285242.68 86464644.68 90782159.91 76313961.8 81822384.02 isoleucine 1379249.406 292065.9792 1025942.031 281809097.3 240422462.7 152829640.8 318777405.9 195168067 222951229.7 188952877.7 225934590.8 isocitrate 20413521.19 9194673.154 12360163.81 161402848.2 229732261 202217249.7 149600169.9 209408846.9 220751153.4 239886493.1 243786435.9 Isobutyric acid 9568083.105 9261532.277 5022545.411 35682660.49 29918252.59 26721757.02 27756983.96 34736155.28 34726188.72 31805504.13 25143814.76 Isethionic acid 1508444.742 764393.5672 787083.4198 46881783.7 51106882.48 55116829.87 49904961.58 47365596.94 44935303.76 54659897.56 46027958.74 inosine 373091.9944 335707.2638 1480689.196 29019904.5 32038130.95 19914726.78 33845811.55 25910613.83 25550242.43 29517176.14 35592814.88 INDOXYL SULFATE 689475.4285 344850.7762 330705.7084 12902842.01 14376293.12 25275018.34 15682080.27 11078426.87 13219462.34 17612920.94 12068701.79 Imidazolelactate (1) 7842085.626 4912441.338 7210991.689 218169837.5 202472924.4 35444313.98 215407091.7 97550403.01 209083721.3 155667339.2 207926971.3 Imidazolelactate (2) 2900048.782 6061425.741 10202643.65 30361331.69 25047908.31 11920361.73 22962194.78 15079274.31 24155865.94 27394487.29 27534251.51 hypoxanthine 201497.6426 134812.8409 130310.6746 67655389.76 79024394.19 34615320.81 96150146.83 73502271.29 37980432.01 67286067.99 166090431.8 hydroxyproline/5-aminolevulinic acid 724297.818 494809.2694 568651.8699 27859279.56 29242715.63 22337364.76 29278036.86 25013120.16 24832827.12 25373281.82 28361988.45 hydroxyacetone phosphate 84576.27493 77005.47418 75340.04823 35432598.06 33357394.53 29169663.78 33223377.17 41982726.69 45825796.95 40671449.54 37524936.04 Hydrogen bromide 1919019.099 1732222.883 1754225.716 16854607.21 17499583.28 5908559.131 10825558.1 12320122.09 12801495.71 13266288.1 11588580.83 Hopantenic acid 574007.8849 521474.113 476461.512 12696769.62 13193161.89 9341570.114 15033071.34 8880976.95 12790336.56 10160262.47 13220310.24 Homovanillic acid 618723.3808 533574.7661 482870.795 115865138.3 111087630.6 73950727.28 107292939.9 68178236.36 79039993.76 67962523.25 74553584.86 HOMOSERINE 10857694.71 8385164.294 8594031.953 34127772.17 28827843.73 24037348.6 30018189.18 29207938.76 27076447.19 26145506.51 24301160.22 Homo-L-arginine 92813.17107 90264.00928 91369.55396 16571881.84 23323126.71 18909294.84 21451135.45 19212909.38 22431469.7 17202997.73 25876628.02 histidine 543941.8862 445450.6316 439829.1346 85594682.29 77385044.93 43987436.46 120017084.7 60845596.96 67244705.63 64329306.66 91334847.65 Hippuric acid 453857.8379 429575.0161 434277.2054 11694725.69 10646446.25 10283416.84 10709466.39 14435537.88 17554768.67 19090924.25 17379669.02 Hexanoate 4264176.816 6731091.606 2971862.962 133590354.8 128904015.7 101028685.2 118165720.7 115986130.2 122761247.7 127986278.1 113168336.1 GSSG 190243.2024 178146.2737 166541.7754 1417804.044 1661669.168 1330692.202 396354.715 1532093.562 1415474.662 1723972.317 1136187.23 Glycerol 3-Phosphate 127522.2369 113803.7877 113716.359 21477954.06 28049609.77 20404074.07 34328514.29 24269382.88 30156266.7 21231693.45 29655674.79 Gly-l-pro 2329158.607 2111637.857 2072894.475 83867428.19 75123103.55 11972145.19 81162478.68 42405230.63 77488377.45 64818208.73 72642235.37 glutamine 884503.8037 152480.683 146738.6526 429433667.3 451782870.9 304916443.6 513074853.3 377256207.7 401177286.1 402734937.2 470356106.5 glutamate 2365695.058 930882.2997 952118.6568 10888898.36 9296935.348 9504558.408 9943813.838 8614027.819 12136179.69 12584407.76 11783899.18 glucose 867197.7541 593129.971 686892.374 29941839.99 26736651.91 14135066.77 23238690.83 35253480.92 35448438.72 25006601.89 20347657.22 GLUCONATE 4321858.892 2855574.632 2527767.782 52899270.81 80897659.52 43833467.12 45512430.21 53620446.18 35942956.01 33347943.23 24643421.56 glucoiberin 1388394.267 495987.0708 345092.5595 27999646.43 29753521.55 15889374.7 26151557.06 26786299.42 27348896.23 26119353.39 27588809.49 Gallic acid 8929028.697 7441618.579 7023998.068 28622773.65 29672247.21 11624436.37 30244069 28795573.61 27289675.97 17009109.61 22601287.98 Galacturonic acid 48068708.45 62522885.8 58194276.87 206076447.4 196017643.9 145163097.9 97927221.75 103805946 191592850 188559923.1 189342361.9 gaboxadol (1) 2821687.674 2250446.555 4074743.051 24246978.82 19943400.75 5913524.908 21672806.5 15924648.25 22484272.96 17386460.14 19526226.4 gaboxadol (2) 1927050.992 1453317.192 3036232.517 18067899.53 16765978.41 3508506.402 17026623.8 9905130.758 17656643.22 15216842.3 15677761.42 Fucose 176972.326 2199408.942 2147957.29 34098263.13 32315294.06 22084725.24 25832850.31 27898872.28 27844329.04 23703904.1 27610344.15 Formylisoglutamine 1211418.872 1175158.943 993808.3888 12213692.23 8951254.721 2345541.453 11898152.34 3037522.017 11124139.91 5418034.44 10926383.92 Fomepizole 1541772.544 658049.3398 925792.4775 11566311.73 11388985.52 2071182.785 10565246.77 13178489.75 12029031 11046207.58 10233404.2 Ethopabate 170474.9496 31577.42639 31978.86608 5460933.842 6524245.664 3381413.477 6640114.708 4203698.348 3321652.08 3869772.232 3311206.81 Erythrose 8080807.575 7308612.855 6798101.526 25994910.66 26947576.32 22994407.47 23037700.74 26237158.75 24986788.61 24128927.48 22758554.42 epsilon-(gamma-Glutamyl)-lysine (RT = 11.658) 427719.3232 397119.2073 378077.0394 15878358.71 12072962.96 9124400.625 13229544.48 9813672.367 11675892.51 9466803.246 10103196.63 epsilon-(gamma-Glutamyl)-lysine (RT = 10.667) 122818.7203 110915.0703 114741.1767 5996389.596 4445037.584 3505396.294 4489609.075 3315749.638 4259768.671 3780355.674 3637574.535 Eicosapentanoic acid 41906.85536 36217.60427 40105.74354 970989.6629 808828.9655 1022691.837 1018170.587 1174807.861 1270419.827 1011785.311 861872.8055 DL-Lactic Acid 76406223.46 60006066.17 64117057.12 311226857.2 357332035.8 295502937.2 487610259.9 456929379.1 426956037.5 327463807.2 340160741.2 Dihydrothymine (1) 3402877.304 2937301.125 5350936.828 82064366.56 74515716.92 9461421.695 75309013.95 60354181.29 75090141.07 68748115.37 73001586.13 Dihydrothymine (2) 180739.6822 176745.9543 140800.7441 31528025.46 34220830.44 21339689.12 37584441.77 28288280.11 29772113.95 29949616.3 35337541.49 Dihomo-gamma-linolenic acid 35517.66199 30695.80419 33991.15087 669526.3415 666591.6967 709084.948 1043781.307 917900.8324 911837.3056 1003097.82 853824.3213 DEHYDROASCORBIC ACID 3175395.218 2779347.107 3330727.586 10244584.03 10425265.4 8721454.627 8858594.231 9672514.652 8997117.087 9752166.833 9461610.593 D-Xylulosonic acid (1) 51307668.03 45881765.21 42371602.93 205043321.8 216863825 87370812.84 228601498.8 165982655.8 209990390.6 223282792.8 255942687 D-Xylulosonic acid (2) 13306402.43 9237233.21 11474781.72 47488138.99 47692805.06 26183462.37 42720317.23 44531358.72 44170367.06 45965885.54 41563890.4 D-ribosylnicotinate 5901209.186 2010314.915 3274062.39 16279207.57 13529895.69 9093148.889 10971772.6 11153167.36 14683202.16 11083289.83 12582246.47 D-(+)-Pyroglutamic Acid 7841954.253 7590870.589 7853926.022 23007415.38 32991247.02 49272145.9 37320476.04 18969674.42 29901796.61 32074458.16 41134336.54 Cytosine degenerate (RT = 4.142) 382973.014 216129.1021 549952.5703 9275350.284 8369306.005 860071.4169 9986702.638 6125091.031 10128506.08 8009414.095 10120295.36 cytidine 137530.4413 128463.2065 125383.5569 34127597.14 54103240.13 18607677.94 68013677.78 35163031.05 25492132.57 45795667.1 70146859.32 cystine 99407.57821 94215.21413 95541.51717 4542133.61 4587881.302 2160732.825 7306894.484 2502161.163 3593142.574 2330304.5 3547199.95 creatine 443947.1547 367205.287 362183.152 35712059.43 49203759.17 35322685.09 44344629.5 45159979.41 51613925.74 44875863.23 50971355.22 coformycin 144770.7907 122633.2331 130923.6887 3770430.626 3370658.142 1729677.84 4391022.478 2223585.402 2830609.027 2355295.639 2911859.273 Clonixin 951236.7034 560527.8721 545206.328 20426405.99 24447564.7 22939526.14 21720739.58 16259447.85 22488701.04 22481198.5 16851590.63 CLIDINIUM 61982.51884 50686.30356 49120.11284 449400.2759 296020.9633 266507.8683 418528.7045 86096.7535 235522.4897 100414.7056 368701.9386 Clavam-2-carboxylate 6167996.095 3956499.306 4111260.363 11657263.42 16168964.84 11184872.06 15303023.97 14977579.1 16595206.75 9830974.77 15033216.63 citrulline 425507.4249 122562.8245 130848.5202 14322928.16 14540003.56 9143866.347 13349133.02 11153971.8 12274944.66 12712367.66 11908443.88 citrate 187109419.9 83489724.15 127928064.8 4993021501 4926312207 4368758937 5180492391 4561596171 4799674076 4566684936 4966179061 cis-aconitate 6881702.947 5179121.101 5458921.894 136055786 160648909.9 120037214.4 157714315.1 136682960.1 149574760.5 122838072.1 132041462.3 Cefotiam 245009.445 84734.09116 83471.60453 3411851.136 815888.7873 1458340.438 2804525.328 2811357.821 2977851.992 3127086.25 584011.0713 Astilbin 551583.6452 278253.891 256503.2491 1049379.981 1479381.842 1063461.796 483323.5247 1286687.333 426405.0276 1313551.35 665053.0137 Aspartame 125567.9608 105803.5554 103255.5875 7097447.073 6661452.577 4652571.399 7569147.572 3702369.089 6084530.552 4220369.551 4838041.209 asparagine 1459328.076 511498.7889 624871.1972 31753688.09 22049477.05 15061387.7 34675806.65 12863297.13 16498279.72 12759895.26 20565002.39 ascorbic acid 2-sulfate (1) 130509.4046 110854.1524 110139.9157 22417913.65 27144424.09 22267921.57 26988447.65 23431301.66 24103436.6 24264576.94 24121997.93 ascorbic acid 2-sulfate (2) 64154.77781 63397.15945 63872.45302 3282076.978 3472483.672 1968602.852 2574049.455 2236344.517 2440242.991 2310702.877 2140356.226 arginine 1087532.235 773406.6577 692514.1817 330590841 210169298.2 174895140.1 311330024.7 180414124.1 270880755.6 186801550.7 281879631.5 Arbutin 96342.11351 53551.24106 437527.0292 1111601.984 1526117.221 761088.232 850617.3087 3092063.314 1411404.563 1653194.14 542005.4893 Arachidonic acid 47721.06949 41242.48396 45670.06896 10223922.84 10229429.84 9854328.735 13874786.12 14248023.66 13355160.14 13237759.75 11397829.88 AMPA (1) 4129636.52 2589473.255 5339832.456 181603161.6 158962518.3 25545558.43 182510755 73381051.36 176576236.6 127675418.7 172795491 AMPA (2) 3813107.462 4746753.306 2912826.347 19068568.88 16282302.49 11535959.67 17580552.86 13871791.03 22888133.16 15745094.52 17311371.3 Aminolevulinic acid 626857.8147 223752.7902 552270.5685 10767414.98 7394919.71 5366774.195 6983557.274 6980077.443 7548048.232 6988309.792 6496690.066 Ambuside 6238034.906 3939253.385 3688977.369 31802126.17 30022134.8 22147662.71 29591607.55 29823555.85 26848932.41 27212731.42 26820487.92 Alpha-Linolenic acid 44423.85071 38392.89374 42514.56112 1408319.185 831846.0435 964085.2158 1016823.585 1166626.063 1088190.292 987553.3992 1073441.192 alpha-Ketoglutaric acid 6590308.759 5810514.075 5966935.046 18919424.36 20946347.43 14498981.31 20305120.85 16317799.27 20326095.96 17104277.49 16972978.72 alanine 2717754.532 907782.3756 1284906.899 143280869.8 143398352.2 99122884.61 160036600.3 129591415.3 146378637.9 127577973.7 159527189.5 afegostat 323679.3911 277791.8435 263793.1066 10302710.54 8545566.979 5728263.949 9666310.923 6725725.16 7025752.404 6972755.908 10930656.67 Adipic acid 2272370.652 2296006.731 2247121.697 8385495.423 8371942.733 1261143.461 7786474.59 8144011.038 8429427.558 3950540.006 8884736.961 aconitate (tail) 4032707.653 5179121.101 5458921.894 57019206.74 54622190.83 47464931.83 58740898.41 52929536.27 55500540.08 51346075.16 50283346.31 Acetylcarnitine 409894.143 84488.1414 81471.86941 7746570.534 7116230.781 4073122.802 7257320.246 5973783.832 7055153.271 2359690.26 6353587.018 acetylaspartate 2793232.475 1307473.464 1864599.194 118241549 113667295.5 97453466.05 109645874.6 100796175.6 102438033.2 115590590.3 105355346 Aceglutamide 682592.6003 647050.9657 610902.0711 19490888.24 16304967.35 2424938.988 19857514.9 8673086.454 19938914.21 16486187.1 21657328.48 9-Oxononanoic acid 1981547.904 1280194.89 1269595.051 6214228.002 5675905.985 4535879.375 3078737.807 2298931.726 3180820.703 5292521.907 4799263.538 6-O-Galloyl-Î_-D-glucose 9871857.805 12837786.08 8772054.111 42331710.64 35198114.32 44137834.98 34642377.89 35065768.3 32658448.85 35096337.53 32902316.96 4-tert-Octylphenol monoethoxylate 42159.35554 36435.82517 40347.39153 2770724.99 2306404.656 2396265.502 2500130.176 2832860.931 2801267.99 2705713.518 2067679.591 4-phenolsulfonic acid 110393.4637 79603.06609 81479.70055 65208469.94 113589801.7 199720300.4 164686882.3 72554293.1 79408058.14 146794114.4 54924570.61 "4-nitro-6-oxohepta-2,4-dienedioic acid" 467217.3322 280433.111 277491.9511 1300734.59 1343574.278 721865.9186 1257768.239 1271013.901 1194161.673 1175209.219 1149973.729 4-Methyleneglutamine 5810655.402 3402707.092 3213869.91 12168609.53 12213352.66 9340637.4 11548288.97 10842692.81 11288322.89 11327053.28 11432530.38 4-Methylene-2-oxoglutarate 2667935.551 4268466.66 2245523.074 10171504.05 9694486.883 7167638.201 8764176.678 8990573.603 9045965.691 9565304.554 7057364.457 "4-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate" 3299935.111 2492578.145 444249.2063 19426412.86 16722784.51 9607575.393 21387514.51 18108442.02 18408889.96 17287208.09 18061284.06 4-Ethylguaiacol 175881.434 267434.468 95141.56781 1315725.762 1190426.29 1007182.11 1525390.459 1440244.179 1788660.322 1237744.506 1361056.037 4-Dodecylbenzenesulfonic acid 4449890.875 5655387.438 4088443.11 45743020.12 54964677.67 24312420.48 45269826.17 16918883.17 14851942.67 18456539.53 13308250.04 3-OH-isovaleric acid 389403.977 316763.0473 850343.8549 31635052.4 39379423.66 26815282.67 32977427.82 40069242.92 37376344.82 30184113.11 34125974.68 3-methyl-2-oxopentanoic_acid 4734150.727 4012488.797 4161299.422 22626971.03 18683898.83 53245666.52 14545663.27 14468588.04 19210422.83 9700912.516 8233608.609 3-HYDROXYMETHYLGLUTARATE 5114243.864 1562066.363 1709731.679 18024006.48 18942416.79 17129468.26 17205423.92 19329724.1 16360470.52 21868784.03 16103936.19 3-Hydroxybenzoic acid 3053184.533 2270288.585 6734389.04 12460736.64 12856121.08 12000210.79 10451612.42 14743485.32 9000310.037 10219427.96 11034004.61 3-beta-D-glucopyranuronosyloxy-5-methylisoxazole 3757255.128 3539889.387 3084417.214 27433920.3 31425648.48 7946996.012 22793048.34 15917240.41 33008770.88 26234764.6 28225625.22 "3,4-dihydroxyphenylacetic acid" 7212654.128 2952369.82 679246.6122 7931500.564 13550765.78 10651144.76 2001308.646 1960952.281 14252221.01 6482118.757 11385352.38 2911 160788.2851 191505.2081 1021010.242 2480200.256 3344015.222 341433.2794 3875019.881 371860.7338 3773051.726 2820784.669 3824808.596 2-Oxo-4-pentenoic acid (1) 6396438.64 5715211.156 6354652.827 68375681.14 46858567.24 60621333.92 46558098.4 56039959.32 66390600.34 55593653.91 47986291.17 2-Oxo-4-pentenoic acid (2) 6610682.459 3911694.552 16228011.61 34475738.95 19692471.97 27216507.91 34743384.23 36172033.74 23417557.27 19112805.47 33816960.32 2-Keto-glutaramic acid 2716516.763 1718433.314 1813660.491 12482713.75 12307176.45 10685371.92 10696355.76 10537937.15 10424823.46 13546613.09 13190790.79 "2-Hydroxy-4-oxo-1,2,4-butanetricarboxylic acid" 4542814.729 3288614.838 3439673.08 12787110.95 12577599.73 8797740.076 12232196.3 11223629.66 11138358.9 12089958.61 12492121.7 2-Furoic acid 19207981.41 11701637.28 14822942.76 334247983.2 335550712.7 298788168.7 360846532.6 307633111.1 324589851.9 323905168.1 346071362.9 "2-Cyclohexyl-4,6-dinitrophenol" 128317.5098 172510.2259 388283.3351 2063415.925 2720438.122 584946.0925 2188976.833 881175.4452 3277283.658 1732637.108 1484000.893 2-amino-3-carboxymuconic acid semialdehyde 9770471.815 3720059.488 3807360.275 21131457.79 19868667.03 13387038.33 19164110.12 18817673.82 9763833.178 20931579.11 20293395.38 "2,5-Furandicarboxylic acid" 916973.3051 2580372.927 2962290.955 19479102.36 22463807.2 13597796.97 18811605.15 20127975.89 19862827.54 18176696.25 15314194.58 "2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose (RT = 8.138)" 750701.8339 832906.6187 827046.4462 9771786.521 6172571.769 4611623.877 7086552.288 5907502.4 6365385.759 5916104.643 5841868.754 "2,3,6-Pyridinetriol" 4218803.203 1762579.754 2357547.611 13407358.13 12324006.58 9526076.953 12778011.02 9314491.432 12677715.86 12110547.18 13410918.51 1H-Benzimidazol-5-ol 7810624.572 5287643.716 7432228.15 26233372.96 24334794.97 11319371.84 28485581.02 18656245.95 27503998.64 21383272.72 25110134.37 1-S-[9-(Methylsulfinyl)-N-(sulfooxy)nonanimidoyl]-1-thio-beta-D-glucopyranose 960630.8762 1046466.438 392021.1233 4497058.199 1861039.1 2699173.992 4630852.377 2164068.24 4850537.226 4957549.1 3422388.922 1-S-[8-(Methylsulfanyl)-N-(sulfooxy)octanimidoyl]-1-thio-beta-D-glucopyranose 2128661.523 2330019.024 2064867.997 11119146.85 9799298.475 6059662.273 10164403.16 12142113.16 8944104.658 9273188.896 10659339.4 1-S-[10-(Methylsulfinyl)-N-(sulfooxy)decanimidoyl]-1-thio-beta-D-glucopyranose 526251.0127 1083181.437 635415.6279 4631310.17 2484486.394 2492584.407 3560610.484 5274197.924 3369229.889 4469462.467 4669159.579 1-Palmitoyl lysophosphatidic acid 67519.11355 57829.45918 61841.19003 512832.6392 483574.1954 635928.8967 921759.6019 1313236.775 1534219.771 1146450.721 988074.9091 "1-Oxo-1,2,4-butanetricarboxylic acid" 2491719.86 2167676.671 2721253.477 11090289.15 8575813.586 3100671.536 9653354.446 5297028.83 10118322.07 6656960.149 8160371.86 1-METHYLADENOSINE 430883.8863 392137.7028 603047.1727 5096491.903 5942876.498 1418475.663 3902755.53 3463443.451 4743749.943 6859072.556 5382674.364 "1,2-Cyclohexanediol" 17682631.51 12192786.8 12447217.04 43572433.77 46278625.58 30049102.6 44857195.59 43691894.5 44939062.28 40063729.02 42720094.43 "(Z,E)-9,12-Tetradecadienyl acetate" 44631.24199 38572.1297 42713.03894 1386662.694 1329238.25 1314479.409 1530519.744 1465149.835 1380903.139 1423507.806 1317837.768 (S)-ACPA (tail) (RT = 2.965) (1) 2650816.838 2093711.371 2518186.524 43255748.57 45190000.64 5722002.26 44339417.52 9788093.062 40682649.29 24773805.15 54524339.68 (S)-ACPA (tail) (RT = 2.965) (2) 924985.0756 808324.1442 1089841.669 6806863.712 6014683.936 2036033.325 6330108.064 3455903.06 6955989.886 5232076.319 6600227.407 (E)-2-Chloro-4-oxo-2-hexenedioic acid 832379.1398 93271.40826 93888.1807 23687008.95 24968416.7 3681455.432 27596101.47 9421877.317 33633741.86 25863968.36 35931553.77 "(all-Z)-20-hydroxy-5,8,11,14-Eicosatetraenoic acid" 38444.99286 33225.72227 36792.66818 851510.8981 797459.7632 588486.0677 856429.5362 788140.0287 832591.7608 606280.3272 526222.6959 "(2R)-2,3-Dihydroxypropanoic acid" 79591213.83 156894170.6 28621450.93 849249535.7 713776699.7 182003127.6 681667236.9 267110078.5 655029251.7 665161629.1 254440274.7 (2E)-2-Bromo-4-oxo-2-hexenedioic acid 121030.0957 88743.60177 89330.43334 12494847.62 14773899.92 1180561.811 14854215.73 4752373.38 19575650.28 12976545.68 20870061.67 (2-Pyridinyloxy)methanesulfonic acid 187291.6797 150301.5701 150543.161 11251319.87 7683747.785 9824092.047 9677689.943 10327766.49 10651468.74 14086153.58 12829435.94 (10S)-Juvenile hormone III diol 288640.6222 150185.7133 125154.875 2625023.296 1008641.612 928527.6169 1206799.469 1329675.369 1412125.804 1199178.99 1092702.317 (-)-threo-isodihomocitric acid 1288399.372 2391844.474 1693976.398 7530935.905 7293964.552 4944736.831 7305230.745 6345273.691 7737293.888 5413974.434 7564999.057 C15 H4 N6 O4 S2 8524947722 8615292.674 13939613.25 442335502.4 5352235156 17517368.51 485716383.1 47969162.13 4337348133 120737704.3 3757546.677 C14 H17 N2 O6 P 437998355.3 355410572.5 361026609.4 1583265617 1402717187 1372759189 1310977227 1514961891 1566496479 1459214695 1336308057 C13 H15 N2 O5 P 760270231.6 670633201 631391014 2258665565 2034158666 1846874857 1991883922 2008730949 2186586560 2027255459 1957514123 C9 H10 O8 278714511.1 179045422 143625574.1 538068145.7 563159870.5 538816087.5 451403065.2 1080981799 499409478.7 621913842.5 465296577 C9 H10 N O2 P S2 1297519393 202917.7374 483856.1701 45165103.09 599205095 779462.9757 42176138.21 4869443.636 457554743.8 13389106.05 310567.212 C13 H12 O10 (2) 72015246.85 24617022.17 22082240.59 141760924 131405211.5 89212914.88 100729729.7 129151480.1 137001897 113343316.9 98908330.43 C10 H12 N6 O11 S 5921314.391 2194301.069 1823337.44 113182191.2 122146331 66798010.42 107879679.6 107997583.2 113474350.2 109826283.2 110470852.8 C23 H23 N2 O13 P 40107719.88 44375957.93 36710073.84 304173216.4 236878452.3 118159253.3 268217807.6 225719680.7 263698281.8 253534113.4 291310239.6 C12 H8 N2 O4 S2 464995408.9 180667.6421 360104.2961 21158436.73 238884896.6 360752.5607 23381254.89 1154786.423 190772437.8 4786939.753 416763.3772 C12 H13 N2 O4 P 442307.0505 4827626.543 992932.3119 5997947.887 1457201.517 37706165.79 11096055.76 3292360.573 6839950.94 7937296.883 58335302.63 C9 H10 N6 O10 S 23134749.05 14976440.12 15173456.02 131141481.3 122654255.5 85085658.05 116128569.3 117622245 118083823.3 107929200.3 121452625.6 C12 H16 O11 88317088.51 94069441.82 89709154.81 480470033.4 410842828.2 217730690.1 466213692.6 365798713.1 438774913.9 437847746.2 518308047.3 C6 H8 O8 46308228.43 32122433.93 30273290.06 146920442.2 134056433.1 105084201.3 133255992.1 131552500.8 134840975.9 133598188.8 132641182.2 C9 H24 N2 O10 P2 43198216.12 38411511.75 38367961.6 113636561.6 127815437.8 132688526.7 97675463.03 118447769.3 61241176.75 111688469.4 125461458.2 C6 H5 N O2 S 321602091.2 190510.1519 219156.0541 11545532.44 145343055.5 380405.8345 13171174.17 878575.259 122003869.3 2987764.255 439468.0386 C11 H16 O11 76871897.5 66402211.89 124461358.3 313156303.8 285643252.5 125588660.2 274992503.9 169796182.4 282387197.8 277052848.3 278829322.7 C14 H19 N O13 52725287.82 40730992.59 37268587.54 159020215.9 148003032.1 101155621.1 138334744.4 141683079.3 144299324.5 140114218.5 138874689.2 C15 H15 N2 O7 P 42719042.86 31765137.01 29971928.87 167064299.3 136385421.7 117244595.9 70619394.24 148097490.6 148118996.1 146186198.8 123644808.5 C14 H18 N6 O11 P2 21226830.48 17954378.92 18457479.14 68828348.63 64766648.29 43364187.73 66249846.66 60854122.11 66034503.19 65586339.15 71350705.01 C11 H12 O10 34482579.73 17459198.8 17903772.18 124196187 130486062.9 53299041.16 112984494.3 156077767.5 141243271.8 130258427.3 137234895.4 C7 H8 N2 O 63652625.09 57000212.71 57843205.72 233986133.2 200901328.4 111606884.5 216789467.5 169194493.4 236810827.9 179919277.8 201783722.4 C7 H10 N6 O6 S (2) 3801402.528 4312440.294 3271036.268 43957313.85 31990394.13 15577148.24 33174748.88 29806707.46 31085137.86 27244439.57 31540447.59 C12 H9 N2 O6 P 28392949.13 17709820.76 18710905.03 88309332.99 77041402.66 51914268.93 70139850.33 77075255.83 84241600.91 75718381.53 74523166.32 C7 H18 N2 O10 P2 13059421.18 13047838.12 7784754.769 63815426.47 61330270.31 36861258.52 56089640.65 52076860.16 49676250.47 54287778.8 57649721.53 C7 H10 O6 S 178770.383 179478.7811 181795.6706 50427058.77 23650724.3 7552583.256 47028589.99 24977669.44 23709850.97 42838093.96 38099327.29 C11 H14 O12 (2) 32927987.12 19423567.71 14953087.7 108578903.9 89485314.89 79526688.3 95634558.62 77495352.28 82884044.15 99519462.59 106473830.8 C7 H8 N6 O7 S 13208244.13 11207025.3 11187058.9 55283247.3 58461166.91 41531055.11 69754046.25 47459012.74 46036465.11 47805324.46 57439906.62 C6 H4 O2 S 177776165.5 153409.5845 152651.4027 3990724.845 78970070.21 306324.3634 4517070.021 366977.0444 58533745.61 1211675.148 338163.859 C15 H19 N2 O6 P 443039.4839 389057.284 376536.1595 77437543.13 56051865.16 103790621.6 38809873.3 81345090.3 89660940.39 68758513.98 55514191.05 C5 H8 N2 O 12252015.52 6842642.88 10295734.11 118502773.8 103587905.1 22827763.64 112444535.1 126908474.2 120749649.2 101866508.8 91752046.13 C14 H8 N4 O11 S 13754640.37 5065885.961 8840231.628 66030375.97 56611636 37400062.8 53432975.57 54881825.95 55048802.82 55933510.39 56274731.49 C10 H13 N8 O3 P 279243.5566 289160.8476 222032.7402 56618291.88 45622032.78 74863796.23 41396976.45 59420712 70045841.35 53952709.47 46822023.64 C9 H14 O10 S 3778852.015 1609024.092 1675926.432 8975128.122 5224135.552 7565706.427 5631193.349 5600155.324 12959805.23 5236254.46 5673552.122 C7 H10 N2 O2 33288510.29 33962329.31 35536827.93 122519069.5 108983940.2 66876589.4 111530890.6 81751043.4 119635180 99729305.41 106269676 C4 H9 Br O5 2058518.095 1795888.038 1818699.55 31831003.37 33582732.57 24645547.71 30327044.84 35402664.63 36212841.88 28871322.82 32708369.84 C2 H6 N2 O P2 6005745.814 32381827.88 1748955.412 47557426.53 7811929.555 11657167.14 48636692.81 58802428.13 24305318.44 24405305.95 55381876.49 C6 H14 N6 O P2 1455593.763 325967.0057 3093639.501 101253716.1 125746409.8 105905770.3 87172809.92 121207266.1 81568019.8 119275252.4 88850224.16 C2 H8 N3 O2 P 19373680.27 17549538.6 16806923.28 87047664.45 74270158.63 35521063.66 92681853.66 56363196.91 88106708.37 58953232.01 88460994.76 C8 H10 N O P S2 110965033.1 171820.1732 176150.1504 2771674.544 51039563.57 343086.1595 3056872.86 411017.731 35960717.54 741860.0452 378746.6931 C16 H17 N2 O4 P3 S 934588.6376 549276.256 617327.0173 7582558.001 2515981.921 3375633.399 4175131.855 9216028.305 5162932.849 2891952.226 3946416.752 C5 H10 N6 O2 S 85853.23338 41824.55939 21085.08222 8739814.851 15071510.89 12811562.45 4023786.35 24011606.65 10230955.03 9189669.879 8099408.242 C8 H10 O9 22968412.79 20347111.83 20584935.18 68526532 64647148.84 33283459.91 66711285.55 46522639.78 71620205.88 65889335.63 71034330.42 C17 H28 O3 S 3835462.632 3984793.188 3216442.638 41648541.28 51511325.21 24130104.2 43929198.31 18479280.9 15334826.85 17136617.96 15082258.88 C2 H7 N2 O2 P S 125276411.9 189981.6356 184474.9243 3288516.222 58450528.55 359300.2512 3922241.446 430442.237 43634373.08 988126.5204 396646.085 C10 H20 N2 O10 P2 23901592.16 18296045.56 15770248.86 59586110.12 56829664.18 51497380.06 49615507.44 58350147.61 54823706.31 54910057.73 48576479.19 C16 H14 N10 O15 P2 8209950.289 4459734.932 2792762.542 39431751.01 28393606.61 21346053.97 29787439.13 30021119.39 27640212.86 31717981.22 28558212.45 C14 H13 N2 O6 P 11468647.62 9873263.289 8115766.045 51521693.52 44586964.18 35475086.86 39872330.91 48624193.55 48359397.82 42060379.78 40933378.25 C12 H11 N5 O4 21157304.51 14384178.55 11740492.94 97906807.12 90249025.6 66103837.27 74538154.94 156669152.2 88143881.34 88744270.34 79245521.53 C7 H12 O8 24361117.49 18054796.28 16813787.26 66618558.43 62644321.98 47440460.06 59802211.92 65869342.9 62298697.96 61325303.11 60278532.32 C6 H5 N O3 S 93094972.6 205765.3303 199801.1208 2738172.952 44143570.68 389150.9546 3389809.615 485779.3629 36040190.56 960667.6577 449570.9351 C5 H12 N6 P2 197878.8764 56969.84756 147452.3701 6393813.84 14994687.08 24231614.4 17238597.84 19069835.31 13595018.09 9548689.62 22834250.3 C9 H18 N2 O11 P2 3113476.599 2049413.479 1635135.817 17959113.34 16407787.07 11041601.69 16554719.49 16757021.82 16576095.01 15801482.04 16978646.9 C4 H10 N6 P2 457562.3512 257347.9577 651776.2791 16221725.6 15777349.95 5953462.254 14931260.39 15259247.87 15061130.91 12568400.68 13966127.85 C11 H24 Br N7 O S 10931081.2 10416532.98 10310385.01 35906337.62 34420205.6 34779306.5 33614430.08 30030254.4 33653718.21 26750251.71 28545016.17 C14 H10 N4 O7 5209626.733 4942610.937 4395868.41 67007310.17 75297316.6 21790395.33 62337940.95 20348986.57 58284246.99 41541313.34 59450738.35 C8 H11 N O7 (2) 4922323.423 3479851.975 5875788.215 23431996.42 18875761.68 17752498.34 21094465.34 24063031.85 22040338.68 21266107.99 19829604.02 C8 H11 N7 O7 P2 10213442.3 7471186.273 6269908.463 24424900.77 24892399.96 16858723.3 24996547.51 24268438.84 21535118.23 23297226.46 23930137.49 C16 H30 Br N9 O10 428168.5709 177311.5765 164396.2848 4903986.212 19706235.04 2932403.925 39261835.63 4200364.684 8915711.293 23316967.8 43309465.73 C17 H20 Br N O3 10144071.41 7751478.988 6926080.292 40281180.98 34025480.32 28653989.52 29656800.07 37573944 34995964.84 35425738.65 29848127.25 C13 H12 O10 (1) 679948.3596 1533073.653 1354992.454 14145122.55 11423684.51 7014387.035 9979634.547 21060727.95 8323675.934 3150257.375 3026502.552 C11 H20 N6 O9 S 6330049.798 5204213.369 5357417.975 29393764.05 25077962.68 28287634.42 23122110.33 29871559.43 29264506.31 9109344.16 23450192.68 C16 H26 O3 S 1174462.59 1610068.148 931581.3071 18805174.49 25828450.9 11525340.72 18498468.53 7951815.663 7128634.612 7897690.772 6340058.063 C14 H9 N5 O8 13434142.33 1524127.644 1365953.785 62246216.66 20873163.03 57220553.7 67132225.75 34579710.55 20492177.08 75341426.53 56165315.6 C13 H19 N2 O3 P S 13163152.8 8563549.788 7815379.856 34034011.54 33215840.35 25779069.51 31619807.15 32744814.89 24672226.63 30039185.5 32940670.37 C9 H18 N6 O6 P2 10123054.05 9484766.11 8856596.411 51800395.79 34044842.53 38011578.88 30944848.09 38834995.44 47828235.05 35796486.9 44501037.28 C12 H12 O11 2890100.148 2336448.841 1838455.46 12380299.18 13305192.54 8065137.095 11534255.57 23085565.54 13849781.11 16564339.8 14812376.24 C7 H9 N O6 4356486.177 8063946.579 11911552.72 37245374.02 58127519.94 24824331.49 23700745.25 36217983.32 40326368.05 57461470.27 33014343.15 C6 H10 N6 O3 S 131844.083 110811.7212 139485.4733 29491945.53 27967694.23 24364625.46 37426395.41 28685383.54 28353463.77 24731056.76 32001616.4 C6 H15 N O9 P2 6475704.317 4422580.859 4558038.796 21406343.73 18856767.79 12328617.77 17400345.75 18246450.75 20925967.61 18557781.03 18348876.01 C9 H8 O8 6244445.834 5082682.688 3890830.605 19146060.67 18330266.44 11268361.11 18399823.54 18226550.54 19458786.79 16923471.95 18121715.23 C7 H14 N6 O3 S 236295.1541 193780.35 174496.9321 48771724.94 47012581.52 30439615.98 45830481.46 41677763.51 40888416.8 39394329.1 44435474.38 C12 H16 O16 3011389.196 1188524.954 951873.2831 15929144.81 12781360.43 10368004.04 13234710.51 13444266.52 14391419.82 13517739.11 12607742.73 C13 H26 N6 O3 P2 S2 8857588.5 5238506.911 7190064.202 30422876.69 26600877.57 30864225.15 26315958.6 40908587.59 28081138.92 33836609.6 24034367.89 C10 H14 O8 49148826.45 41901835.1 42985107.52 157841769.1 151638156.4 119967422.6 136142431.6 137702285.4 142011142.5 135397368.9 130822247.7 C2 H2 N4 O13 P2 S2 104325.9977 95314.50653 95854.12345 7572021.083 14848611.46 4484651.176 9877915.652 11110017.3 10081371.72 7851157.114 13067260.8 C11 H14 O12 (1) 21806229.97 12115901.77 10789139.4 44349729.46 38629324.83 30289604.11 38375406.35 35879772.03 36062017.72 40977493.27 43867742.99 C10 H13 N O7 14215109.42 16788975.45 19156021.62 63912767.14 55610277.96 28865687.71 63539885.3 49957311.03 67973322.01 45403421.64 66625785.39 C9 H15 N8 O5 P S 4279711.55 2834518.008 3046081.039 4716810.483 17500663.95 11678572.6 10760551.07 17364687.76 13738402.81 15918732.61 15995804.83 C16 H27 N O13 1002997.94 304910.986 284093.0615 38527545.47 34496204.52 29424675.93 42934506.66 23975802.37 23949941.48 23937378.19 29654802.07 C16 H20 O15 8721904.369 7813850.263 6713923.234 19047460.61 39295672.23 26814041.33 25439824.82 44069477.24 19803348.59 24796786.49 41634890.65 C5 H16 N9 O6 P3 (2) 685180.0182 500530.817 429882.5515 13304229.42 15303741.74 7591679.986 13839868.49 12077525.47 12910751.67 9095755.625 11107746.27 C13 H12 N6 O6 768028.7397 221374.8646 214958.205 11387831.04 17108386.79 26599495.06 20633192.25 10726379.41 6415469.131 13604999.52 21043345.88 C7 H10 N6 O6 S (1) 7514153.834 5943223.214 5250547.685 25003714.53 23662499.21 12741156.49 18984469.29 23097541.84 22915109.81 20789358.05 20489295.22 C7 H6 N4 O7 S 97411.68606 80717.4612 85072.05242 15862060.79 17781505.77 10057017.1 16310133.25 13023106.16 15041405.91 11513398.02 12598508.7 C12 H23 N4 O5 P S2 5748153.925 4342830.157 4256864.613 29346087.55 20918814.38 21442471.06 21166925.56 23982602.17 24317689.41 26230486.92 22557866.71 C7 H12 O7 26474924.46 8612558.828 8226918.116 23127825.71 27261476.17 27799640.09 32334707.32 31422277.71 28440438.7 32267055.65 29099592.49 C5 H10 N6 O2 P2 1848693.478 1387630.22 699201.2223 11435120.01 9751818.742 1759799.028 9738374.757 9525390.859 10433926.41 8417713.22 9126083.45 C18 H26 O15 S 3271472.762 1463672.964 1543435.05 13480252.22 10587418.62 11079844.49 10146899.03 13510622.11 12702563.28 14047396.37 9361594.596 C2 H5 N4 O17 P3 S2 127101.8882 104348.9482 108386.7531 7189663.754 14784517.07 4028816.32 9942237.454 11260806.65 9399209.235 8175573.751 12602113.54 C11 H28 N2 O6 P2 S2 7066623.552 4879396.619 4603525.058 26584440.66 25169473.71 20897923.86 20237004.37 24255501.29 26160338.84 22084208.08 20157672.31 C17 H24 O14 S 6990079.236 5215404.885 3297185.991 29247846.04 16429660.25 19595360.6 9403787.304 22260884.42 22556905.77 21274008.56 20929060.61 C15 H24 N6 O13 P2 635521.9662 200298.4892 161074.4437 12172523.74 10583779.45 8062632.167 10286854.8 11022536.24 11113156.69 10383875.1 10086866.62 C13 H22 Br O P (2) 3799116.14 3401884.522 2828741.604 21285766.1 8606141.714 11531038.52 18804570.2 17648810.49 19075661.74 20587997.9 18206381.85 C8 H10 O7 (2) 14730953.4 7581773.663 7281106.917 34241640.94 31065917.45 26662982.08 29974503.06 45843150.56 33560851.7 31413554.69 30889879.97 C16 H18 N10 O5 P2 5339161.36 1853772.745 3731107.141 38775763.04 33754800.63 17638737.07 37107009.68 31810009.11 37731744.56 34731290.29 37246569.44 C16 H30 Br N7 O6 P2 635521.9662 200298.4892 161074.4437 2898902.093 10892440.48 8062632.167 2576197.242 11022536.24 2605600.907 10383875.1 10086866.62 C11 H11 O17 P S 229090.2 206504.6061 203063.3806 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65490.78355 3805524.71 1707911.486 1222659.764 3647813.422 1323428.203 2737526.868 1404268.675 2958335.515 C17 H31 Br N O3 P 551869.4461 219050.554 132631.193 2707207.068 2631737.618 935946.3996 2412484.248 1698771.893 1774301.778 2045280.91 2807651.664 C11 H16 N2 O4 108947.5715 86657.7099 46802.96645 2336148.988 1620159.862 202101.6285 2563594.217 572664.051 2195041.961 1118588.476 2032660.115 C11 H24 Cl N2 O2 P3 2198701.08 2991279.55 2709469.768 10048116.02 10068926.72 7878833.397 8628271.458 9612419.394 9904324.434 4786407.106 8166491.047 C30 H14 N5 O P 761129.7401 341363.5272 299267.7081 3947156.75 3387925.459 2152697.89 2989522.941 2806890.148 3664668.935 3190696.681 3282259.487 C7 H19 Cl N10 O7 P2 1002438.965 651833.6792 416800.0009 2060267.625 2759661.441 1912427.369 2560827.684 2359808.196 2551433.598 1850318.121 2213916.962 C4 H6 N9 O P 244026.1335 91843.83902 114774.589 1331797.799 1250490.695 2187871.084 1082963.373 984741.6923 1091750.119 1066703.273 1288300.218 C7 H15 Cl N8 O2 148209.8088 179815.5055 553036.5458 3263447.646 2416665.348 755059.6557 2305563.835 1059683.688 2944314.464 2238964.966 3056683.211 C8 H20 Br N9 O4 405249.2799 197330.4659 221465.4344 2946642.882 561309.5722 1089500.68 4307493.659 3407611.918 797030.7907 1839156.689 3699740.032 C23 H30 Cl4 N2 O3 1331336.272 90890.22391 325469.3653 1301733.822 2612338.616 2105084.216 2151066.983 1897468.494 1776295.32 1087624.303 2321596.262 C7 H16 N2 O9 P2 944878.5625 250030.497 462613.9641 1979118.867 2042875.657 1477185.003 1777837.612 1852277.595 1793164.991 1817858.193 2629201.336 C20 H49 N10 P3 51871.32203 52464.27945 52813.87807 2931556.944 970300.4532 567570.112 2467780.632 364835.036 1810667.053 647871.8114 1993021.569 C6 H15 Cl N4 O9 46153.75315 40277.0101 40755.3293 631722.6035 2643680.407 1732908.469 2209451.696 1734231.556 2628761.282 1565155.638 2118535.162 C H4 N7 O10 P3 S 116739.5622 111273.9534 99550.22915 965243.1671 1870810.783 413514.9603 1401686.515 1222090.265 1177149.993 985796.4074 1791401.32 C11 H26 N10 O P2 S2 46329.58418 44970.30277 36983.34244 1700743.433 1800949.828 1010070.517 401709.8145 123044.1592 157126.3079 88203.43738 194422.8252 C7 H7 Cl N5 O3 P 85588.87168 73001.27031 71010.45127 1408812.524 1130948.446 111791.5706 1212442.04 366160.7584 1686221.461 1165730.818 1547739.43 C6 H21 Cl N10 O14 348763.5444 95891.5564 206084.8304 2163163.364 2634224.271 937288.0033 1445813.643 1465048.592 1855036.804 1414716.962 2209345.302 C5 H17 N7 O11 432524.2977 210737.7557 2297210.434 1052447.753 2870383.575 2170577.318 2012368.752 1487586.894 2298346.991 6221518.577 2517877.453 C6 H9 N7 O5 P2 280047.9582 458641.3874 628578.7201 1683616.659 606925.2777 1346020.976 1548061.798 1473277.087 1183642.895 1709320.445 1831347.035 C6 H16 N5 O4 P S2 38758.88289 1808142.263 34225.40807 631722.6035 1970175.97 2283868.283 2279677.506 1805739.417 2526324.389 1565155.638 1996776.748 C5 H18 Br N7 O5 853000.3928 579777.578 419769.2703 2731879.476 1923591.316 1987131.428 2946007.666 2547298.203 2103686.25 2371668.97 2068433.127 C13 H28 O4 S 154942.3352 35733.45163 33661.9319 2004261.641 1198378.116 894481.9272 1413049.588 617823.7069 425347.9847 302270.3566 315613.7998 C3 H3 N7 O11 82898.70716 63594.15092 66184.01183 761757.9607 1373283.984 408838.1042 810411.6268 1022952.859 924443.6353 888357.5994 1064604.563 C8 H24 Br N7 O7 (1) 411138.8142 341832.3292 214165.3647 2545277.44 1801867.269 1159643.822 2254534.951 2545514.206 1924917.783 2365374.636 2034207.34 C15 H13 N5 O4 979176.2143 475702.3167 442503.1798 2811179.428 1835503.202 1580050.736 1345063.572 2604494.012 2928544.891 3344724.341 1661284.101 C8 H18 N6 O6 P2 1198513.423 2351288.858 1046841.712 2730858.26 5451167.227 1445596.682 6439537.728 5167642.504 4567909.242 1495369.64 5131204.691 C13 H32 Cl N6 O P 52134.93052 60129.30016 40187.39842 2067047.478 1017309.495 1087023.791 1296514.602 992786.9637 513101.9919 423020.2868 620915.8561 C5 H8 N9 O4 P 878733.4709 405015.6492 198537.7429 792604.1283 1652160.728 1880776.291 635013.1445 2745707.265 1987231.828 2457369.259 2580962.894 C4 H9 N10 P 290070.4019 331589.0412 383731.696 1472005.699 1315393.504 782868.1282 1543355.253 1027012 1825017.992 6577297.474 1521783.39 C8 H10 N10 O7 472064.816 418758.2292 459087.0471 1824563.423 2005433.586 566957.7881 1629753.644 1619276.752 1901543.783 1853434.376 1818109.639 C19 H26 N O10 P 106938.6167 189326.0746 178811.5182 3228599.34 837787.4419 459954.5313 1754821.681 1551992.752 829805.7539 805517.5816 2877253.499 C16 H25 Br N O P 476578.9612 134277.2204 170237.2069 1185980.288 2424284.603 1237546.637 2259130.373 2469378.869 2177414.174 1979776.504 2242918.341 C16 H18 O14 639145.4981 422789.1189 78648.04628 2694549.155 2538428.742 892880.252 2335324.773 2126670.208 2188865.706 1896855.039 2177799.882 C16 H32 Cl O2 P 35801.43523 30763.18399 34262.72783 1216541.235 1835882.758 699045.8587 513946.1445 135956.8668 179171.0007 88891.1316 94768.17315 C6 H23 Cl N10 O13 157273.8741 154537.6392 129327.6259 1740997.186 1226276.763 1322799.793 1507932.479 1063465.821 1053756.486 815406.6048 1708999.944 C6 H16 Br N7 O6 60986.67004 54678.85495 53027.28615 787603.0763 738371.9689 219894.9478 528672.4418 690244.7324 594456.889 633131.3335 626381.4922 C12 H15 P3 705212.417 751339.2058 1211414.653 3374120.798 3201828.208 1344886.173 1458558.934 2173830.047 3527019.149 1305777.817 4099535.095 C24 H26 N O P3 271769.0863 208716.9349 211645.5929 1731439.699 1190008.429 247184.8511 1276902.729 262152.7875 1800113.994 716422.4247 1175333.562 C5 H13 N3 O16 430671.2579 179665.613 177209.8981 1390406.91 737301.4809 992060.6411 558749.8167 1103162.29 951643.9413 835734.1058 540133.6744 C22 H30 O2 S5 790421.1065 951369.2833 841489.8563 4163018.725 3340035.089 2453853.628 3346974.86 3509974.61 3517846.608 3774325.217 3449066.052 C8 H18 Cl N2 O7 P S2 133402.9704 121082.3646 128432.7016 589180.6201 1275026.017 758877.6559 648064.3568 1195593.862 1731096.666 719087.2947 478835.0664 C5 H19 N10 O13 P 204441.2668 194174.4357 179398.7292 859370.2017 758368.1487 729956.7874 2319981.076 802404.8188 909948.5645 727412.2053 659240.5012 C21 H10 N7 O P 1563772.843 566017.0781 491502.7451 2168946.925 1838302.835 2051006.916 1561668.207 3123904.305 1546870.991 1789981.966 840963.6625 C9 H16 N9 O4 P S2 647962.5581 441427.9716 449216.6098 1327379.198 2070204.605 1182691.164 1877440.582 1908440.997 1864669.224 1859901.6 1724157.667 C14 H30 N6 O3 S 69103.76915 51062.47278 53128.19275 543610.0072 755173.3235 1159506.356 794716.9525 1003098.384 1091590.641 890176.5033 1114614.295 C39 H33 O3 P3 S 44931.35277 41068.02827 37279.32053 751792.63 826696.4934 423626.5582 635250.2818 509433.4304 637648.2117 689963.0408 597358.1356 C15 H32 N6 O S 41743.99997 36076.85803 39949.8875 870436.8761 1182751.177 700540.5835 1000152.263 887977.5118 990466.08 771362.7799 966021.8998 C25 H22 N10 O3 S 154315.2243 98358.94043 98422.89335 462814.0793 935767.2981 629563.2596 724065.4405 606618.0615 672187.8186 953999.9384 1011618.805 C16 H31 N O3 37539.93022 32443.53042 35926.50417 810545.833 812015.6336 382718.7695 1183784.573 833908.5462 996554.7946 821614.7508 950329.4702 C4 H5 N9 89900.25786 90025.49574 90625.38559 3293684.982 971559.4539 2472628.924 3187117.892 2245738.175 3062738.475 2414397.79 3232190.841 C8 H6 N3 O8 P 75081.04714 67613.60753 64109.78663 698314.6132 737571.6783 675835.0469 576942.4073 772451.1054 1343487.096 517335.6825 645311.6326 C6 H22 N8 O10 P2 767404.7246 234862.166 187023.9489 1910868.741 1705685.803 1787310.317 1029510.578 1306724.741 1900190.153 1673594.674 935305.4267 C15 H18 N9 O3 P3 1148805.637 372356.1429 330145.1057 2188640.94 2459759.87 1479151.147 1741810.019 2408947.688 2065602.566 1729724.358 1533064.837 C4 H16 N9 O15 P 71625.14983 65466.61732 61631.94279 484245.5491 544048.9542 337986.8446 327259.7896 261613.2053 446280.5073 559069.6084 355565.7523 C4 H16 N4 O3 P2 80369.32459 81288.05167 81829.71907 2315761.415 1596771 1444488.439 2097245.964 1529276.679 2048908.183 1426785.747 2138463.589 C7 H18 Cl N3 P2 272995.1825 207276.4046 197023 1002205.582 907033.9158 852516.5674 993697.66 653608.5056 885311.4955 459757.0836 584578.0896 C7 H13 N8 O3 P S2 1310654.406 168608.9632 572138.0397 2292834.854 2152598.339 957223.7843 1624452.408 1931485.634 1882806.703 1837312.066 1813252.516 C30 H38 N4 47518.15287 41067.11519 45475.87349 601825.0428 769482.9079 486200.8259 304541.0608 823199.8665 1294661.526 912009.6557 810013.9615 C7 H21 Cl N10 O8 P2 206859.86 87833.62922 196692.1959 806496.8238 452447.6114 886851.804 678760.0845 712380.6369 630277.5837 828643.7606 205341.5937 C7 H4 O8 369400.725 216163.3446 185800.5725 1022705.227 1014032.4 591950.6591 899180.2317 1274972.055 877712.3386 948413.6722 880770.0205 C7 H15 N10 O4 P 51607.60744 40065.37316 31536.51276 419079.5227 420868.3111 523530.2024 508045.5551 680080.4033 709305.929 360695.2696 420139.9348 C5 H9 N8 O P 227733.8147 99468.96697 101407.3558 470294.1544 795548.912 547597.8788 410104.3579 307048.728 852447.0299 1598745.626 298768.374 C7 H20 N6 O10 P2 595214.9368 324282.4588 304224.8463 1391555.621 1375734.204 755841.135 1186146.43 1405101.568 1221049.732 1428061.525 1177696.302 C34 H18 N2 S2 183478.854 264704.3227 225118.3049 872225.49 883800.5347 578609.1015 671849.3531 776561.9309 961869.6515 648605.581 689754.168 C11 H12 O5 S2 1439421.986 889155.033 691373.2567 3562054.057 3533674.063 2265115.442 3106808.928 3020547.083 2993025.266 2914362.335 2452175.402 C6 H20 Br N7 O5 92077.35632 50542.82839 40449.85986 388650.1527 378580.9781 425137.7199 159568.8561 163529.021 174616.7192 368532.8207 171478.0559 C8 H13 N10 O5 P 174756.2781 367819.1266 82425.5153 248600.1854 1056470.225 912238.1423 821889.929 503380.5123 243244.1248 823825.8351 728903.6117 C7 H21 Cl N5 O2 P S 91934.73132 70951.99658 87844.20417 500252.3858 2100667.063 365291.3427 300711.7105 255816.3308 738414.4343 572010.8822 506647.7663 C30 H46 S2 41726.36234 36061.61487 39933.00791 175894.5937 518889.4752 278448.0099 352687.568 562357.5738 1014180.167 815063.1164 293568.0956 C5 H16 Br N9 O5 45324.76779 40609.81082 39144.173 270032.3775 255035.3384 89458.6078 160492.235 151272.1717 188713.5204 137116.9912 132765.7911 C20 H46 N4 O14 65007.04822 65750.16427 66188.29411 959626.3942 350347.2496 256379.1936 824735.188 266957.3341 644612.6818 252973.8202 666642.6229 C17 H30 N2 O3 36544.4372 33735.94225 35119.10757 421594.5928 343895.1695 47678.03883 503694.1101 244639.934 458865.5245 336842.0856 520498.5954 C27 H42 N2 O3 S 28376.52341 26486.37841 28359.94807 553713.2064 430845.9132 382663.2215 442116.2425 303348.5197 371030.1785 340332.8357 226503.0836 C8 H14 N6 O11 S 928559.0442 408553.4636 287351.176 1999360.511 1856546.125 1145196.726 1573477.076 1762413.061 1869881.328 1627069.519 1365668.23 C35 H38 O2 30311.70544 28735.61518 30768.28933 405795.3234 263421.5393 167675.6597 310449.7846 392375.8718 213191.8549 107984.8962 334447.2373 C12 H23 N10 O3 P S2 64636.77924 62330.79471 61004.92611 829425.3913 622037.6852 534905.2742 534620.8063 673940.5888 665822.0134 740093.3545 767440.3501 C13 H10 N6 O9 146836.5417 113731.5605 95919.16454 553551.6293 535010.2881 284318.6285 353896.7703 521386.6963 498587.9063 134659.3344 527953.1737 C9 H23 N4 O16 P S 326986.2288 232290.5296 198719.5436 985212.5812 932337.1468 576938.8034 942576.2062 816721.8719 923384.3365 784461.3057 803923.3964 C22 H27 Cl N2 O4 S3 86428.68971 238220.3794 141267.3768 716611.4932 811636.5154 370452.2408 637721.0859 716674.5441 751520.5003 583920.7034 589159.4459 C7 H14 Br O P3 S 112640.0699 24513.79661 25647.9995 122742.8649 106923.1645 65756.11732 165713.0913 145288.8669 145029.4486 103370.8005 67287.71281 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Tags XYLITOL/RIBITOL/ARABITOL A valine A;F Valeric acid US1840000 uridine A uracil (1) C;F uracil (2) A;B;C;D;F Uracil tyrosine A;F tryptophan A;B;D;F Thymine B;F THYMINE B threonine A;B;C;F Thiosulfic acid Teclozan Tauropine taurine A;B;F Sulfuric acid F succinate A;B;D SJ6300000 serine A;B;F Sakuranin Retinyl acetate F quinolinic_acid A;B Pyridoxal A;F Pyrazinoic acid (1) Pyrazinoic acid (2) pseudouridine A;F Protocatechuic acid proline A;B;F pretyrosine Piracetam Picein Phosphoric acid phenylalanine A;B;C;D;F Pantothenate A;B;F Palmitoleic acid F palmitate A OXOPROLINE/PYROGLUTAMATE F oxiracetam Oxalosuccinic acid Orotic acid Ornithine degenerate (RT = 9.874) F Ornithine degenerate (RT = 14.706) F Oleic acid F Olaquindox [BAN:INN] N~2~-Acetyl-L-ornithine F NORVALINE A;F Nitrosoguvacoline (RT = 2.722) (1) C;F Nitrosoguvacoline (RT = 2.722) (2) F niacinamide A;F Niacin NI3400000 (1) NI3400000 (2) N6-METHYLLYSINE F N-Propanoylimidazole (1) N-Propanoylimidazole (2) n-heptanoic acid N-ACETYLSERINE A;B N-Acetylgalactosamine 6-sulfate N-ACETYLALANINE A "N(3)-(4-Methoxyfumaroyl)-2,3-diaminopropionic acid (1)" "N(3)-(4-Methoxyfumaroyl)-2,3-diaminopropionic acid (2)" "N(3)-(4-Methoxyfumaroyl)-2,3-diaminopropionic acid (3)" N(2)-succinyl-L-citrulline C;F Myristoleic acid myo-inositol (1) B;F myo-inositol (2) A;B;F MW_97.97685@RT_8.603 C;F MW_886.55741@RT_1.648 E;F MW_819.56496@RT_1.710 E;F MW_793.54972@RT_1.717 F MW_641.40835@RT_1.745 E;F MW_605.33252@RT_1.875 F MW_581.33297@RT_1.892 E;F MW_557.33318@RT_1.931 E;F MW_555.31773@RT_1.956 F MW_529.30027@RT_2.009 F MW_473.09572@RT_4.840 F MW_466.10637@RT_4.823 C;F MW_450.95852@RT_12.428 F MW_438.24739@RT_1.771 F MW_426.04486@RT_11.933 F MW_425.04841@RT_11.930 F MW_412.13438@RT_6.720 F MW_409.05356@RT_12.324 F MW_408.03426@RT_12.293 F MW_407.03808@RT_12.300 F MW_398.20613@RT_2.153 F MW_392.03922@RT_12.324 F MW_373.97772@RT_12.399 F MW_372.98140@RT_12.400 F MW_370.20516@RT_14.713 F MW_370.09144@RT_8.891 F MW_344.19851@RT_1.985 F MW_336.04957@RT_12.321 F MW_332.27121@RT_1.719 F MW_330.25545@RT_1.725 F MW_321.06957@RT_13.811 F MW_320.07046@RT_14.104 F MW_319.02183@RT_10.792 F MW_310.18897@RT_1.849 F MW_305.98890@RT_12.146 F MW_303.05874@RT_13.814 F MW_296.20981@RT_1.936 F MW_296.00026@RT_12.402 F MW_294.14960@RT_1.769 F MW_283.21457@RT_1.909 F MW_276.06460@RT_6.178 F MW_275.06845@RT_6.188 F MW_262.04896@RT_6.228 F MW_260.13721@RT_6.892 F MW_256.06953@RT_2.166 F MW_249.03070@RT_13.154 F MW_248.10026@RT_9.781 F MW_246.08459@RT_4.999 F MW_245.05797@RT_5.488 F MW_234.08527@RT_10.478 F MW_231.11079@RT_6.874 F MW_226.05853@RT_2.614 F MW_224.17717@RT_1.837 F MW_224.08912@RT_6.649 F MW_217.91624@RT_12.235 C;F MW_216.03964@RT_8.684 F MW_202.02961@RT_2.007 F MW_201.11156@RT_6.917 F MW_196.09328@RT_14.706 F MW_195.93432@RT_12.238 F MW_184.04800@RT_2.285 C;F MW_167.02491@RT_4.922 F MW_157.08491@RT_14.732 F Mimosine (RT = 2.163) F MFCD12546417 F Mezlocillin Mexoryl SX METHYL GALACTOSIDE A;B;F Methionine sulfoxide A;F Metacycline lysine A;F LU3453000 Linoleic acid F leucine A;B;C;D;F laurilsulfate E lactic acid C;D L-coprine Juniperic acid F Itaconic acid D isoleucine A;B;C;D isocitrate A Isobutyric acid D Isethionic acid C;F inosine A;F INDOXYL SULFATE A;B;D Imidazolelactate (1) Imidazolelactate (2) hypoxanthine A;B;D;F hydroxyproline/5-aminolevulinic acid A;B;D hydroxyacetone phosphate C;F Hydrogen bromide Hopantenic acid Homovanillic acid F HOMOSERINE B Homo-L-arginine F histidine A;B;C;D;F Hippuric acid Hexanoate B;F GSSG A;F Glycerol 3-Phosphate A;B Gly-l-pro glutamine A;B;C;F glutamate A;B glucose A GLUCONATE A;B;C;D;F glucoiberin Gallic acid Galacturonic acid gaboxadol (1) gaboxadol (2) Fucose C;F Formylisoglutamine F Fomepizole Ethopabate F Erythrose D;F epsilon-(gamma-Glutamyl)-lysine (RT = 11.658) F epsilon-(gamma-Glutamyl)-lysine (RT = 10.667) F Eicosapentanoic acid DL-Lactic Acid D Dihydrothymine (1) Dihydrothymine (2) Dihomo-gamma-linolenic acid DEHYDROASCORBIC ACID D-Xylulosonic acid (1) C D-Xylulosonic acid (2) D-ribosylnicotinate D-(+)-Pyroglutamic Acid F Cytosine degenerate (RT = 4.142) F cytidine A;F cystine A;F creatine A;B;D;F coformycin F Clonixin CLIDINIUM E Clavam-2-carboxylate citrulline A;F citrate A;B;D;F cis-aconitate A;B Cefotiam Astilbin Aspartame F asparagine A;B;F ascorbic acid 2-sulfate (1) F ascorbic acid 2-sulfate (2) arginine A;B;C;F Arbutin Arachidonic acid F AMPA (1) AMPA (2) Aminolevulinic acid Ambuside Alpha-Linolenic acid alpha-Ketoglutaric acid alanine A;B;C;D;F afegostat F Adipic acid aconitate (tail) A;B Acetylcarnitine F acetylaspartate A;B Aceglutamide 9-Oxononanoic acid F 6-O-Galloyl-Î_-D-glucose 4-tert-Octylphenol monoethoxylate F 4-phenolsulfonic acid F "4-nitro-6-oxohepta-2,4-dienedioic acid" 4-Methyleneglutamine 4-Methylene-2-oxoglutarate "4-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate" 4-Ethylguaiacol 4-Dodecylbenzenesulfonic acid D;E 3-OH-isovaleric acid 3-methyl-2-oxopentanoic_acid A;F 3-HYDROXYMETHYLGLUTARATE A;B;D 3-Hydroxybenzoic acid 3-beta-D-glucopyranuronosyloxy-5-methylisoxazole "3,4-dihydroxyphenylacetic acid" 2911 2-Oxo-4-pentenoic acid (1) 2-Oxo-4-pentenoic acid (2) 2-Keto-glutaramic acid "2-Hydroxy-4-oxo-1,2,4-butanetricarboxylic acid" 2-Furoic acid F "2-Cyclohexyl-4,6-dinitrophenol" F 2-amino-3-carboxymuconic acid semialdehyde "2,5-Furandicarboxylic acid" "2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose (RT = 8.138)" F "2,3,6-Pyridinetriol" 1H-Benzimidazol-5-ol 1-S-[9-(Methylsulfinyl)-N-(sulfooxy)nonanimidoyl]-1-thio-beta-D-glucopyranose 1-S-[8-(Methylsulfanyl)-N-(sulfooxy)octanimidoyl]-1-thio-beta-D-glucopyranose 1-S-[10-(Methylsulfinyl)-N-(sulfooxy)decanimidoyl]-1-thio-beta-D-glucopyranose 1-Palmitoyl lysophosphatidic acid E;F "1-Oxo-1,2,4-butanetricarboxylic acid" 1-METHYLADENOSINE A;F "1,2-Cyclohexanediol" "(Z,E)-9,12-Tetradecadienyl acetate" (S)-ACPA (tail) (RT = 2.965) (1) F (S)-ACPA (tail) (RT = 2.965) (2) F (E)-2-Chloro-4-oxo-2-hexenedioic acid "(all-Z)-20-hydroxy-5,8,11,14-Eicosatetraenoic acid" "(2R)-2,3-Dihydroxypropanoic acid" D (2E)-2-Bromo-4-oxo-2-hexenedioic acid (2-Pyridinyloxy)methanesulfonic acid (10S)-Juvenile hormone III diol F (-)-threo-isodihomocitric acid C15 H4 N6 O4 S2 C14 H17 N2 O6 P C13 H15 N2 O5 P C9 H10 O8 C9 H10 N O2 P S2 C13 H12 O10 (2) C10 H12 N6 O11 S C23 H23 N2 O13 P C12 H8 N2 O4 S2 C12 H13 N2 O4 P C9 H10 N6 O10 S C12 H16 O11 C6 H8 O8 C9 H24 N2 O10 P2 C6 H5 N O2 S C11 H16 O11 C14 H19 N O13 C15 H15 N2 O7 P C14 H18 N6 O11 P2 C11 H12 O10 C7 H8 N2 O C7 H10 N6 O6 S (2) C12 H9 N2 O6 P C7 H18 N2 O10 P2 C7 H10 O6 S C11 H14 O12 (2) C7 H8 N6 O7 S C6 H4 O2 S C15 H19 N2 O6 P C5 H8 N2 O C14 H8 N4 O11 S C10 H13 N8 O3 P C9 H14 O10 S C7 H10 N2 O2 C4 H9 Br O5 C2 H6 N2 O P2 C6 H14 N6 O P2 C2 H8 N3 O2 P C8 H10 N O P S2 C16 H17 N2 O4 P3 S C5 H10 N6 O2 S C8 H10 O9 C17 H28 O3 S C;E C2 H7 N2 O2 P S C10 H20 N2 O10 P2 C16 H14 N10 O15 P2 C14 H13 N2 O6 P C12 H11 N5 O4 C7 H12 O8 C6 H5 N O3 S C5 H12 N6 P2 C9 H18 N2 O11 P2 C4 H10 N6 P2 C11 H24 Br N7 O S C14 H10 N4 O7 C8 H11 N O7 (2) C8 H11 N7 O7 P2 C16 H30 Br N9 O10 C17 H20 Br N O3 C13 H12 O10 (1) C11 H20 N6 O9 S C16 H26 O3 S C;E C14 H9 N5 O8 C13 H19 N2 O3 P S C9 H18 N6 O6 P2 C12 H12 O11 C7 H9 N O6 C6 H10 N6 O3 S C C6 H15 N O9 P2 C9 H8 O8 C7 H14 N6 O3 S C12 H16 O16 C13 H26 N6 O3 P2 S2 C10 H14 O8 C C2 H2 N4 O13 P2 S2 C11 H14 O12 (1) C10 H13 N O7 C9 H15 N8 O5 P S C16 H27 N O13 C16 H20 O15 C5 H16 N9 O6 P3 (2) C13 H12 N6 O6 C7 H10 N6 O6 S (1) C7 H6 N4 O7 S C12 H23 N4 O5 P S2 C7 H12 O7 C5 H10 N6 O2 P2 C18 H26 O15 S C2 H5 N4 O17 P3 S2 C11 H28 N2 O6 P2 S2 C17 H24 O14 S C15 H24 N6 O13 P2 C13 H22 Br O P (2) C8 H10 O7 (2) C16 H18 N10 O5 P2 C16 H30 Br N7 O6 P2 C11 H11 O17 P S C5 H20 N9 O5 P3 C7 H5 N O4 S C15 H29 Cl3 O3 S C14 H27 Cl2 O4 P S C10 H12 O11 C6 H13 N8 O4 P C8 H24 Br N7 O7 (2) C10 H24 Br N7 S C12 H10 N4 O6 C3 H2 N4 O6 P2 S C9 H10 O9 C8 H10 O7 (1) C5 H15 N O5 P2 C7 H12 N3 O4 P3 C5 H19 N10 O6 P3 C2 H3 Cl N6 O3 C6 H5 N O5 C19 H20 N10 O P2 S C14 H14 N3 O3 P S C8 H12 O8 C8 H12 N9 O8 P C14 H17 N5 O6 C11 H12 O7 C22 H30 N6 O15 P2 C6 H14 N4 O18 C15 H18 N2 P2 C3 H6 N9 O2 P C10 H10 O9 C8 H12 O9 C12 H18 O13 S C15 H13 N5 O7 C17 H20 N3 O7 P C16 H14 N3 P S C10 H11 N O10 C15 H19 N8 O2 P S2 C6 H20 N9 O6 P3 C14 H20 O10 S C9 H8 O11 S C8 H2 N10 O3 C14 H34 Br N5 O12 C9 H6 N10 P2 S2 C10 H13 O P S C4 H Br N P S C10 H12 N2 O8 C8 H18 N6 O P2 S C13 H26 N O2 P S4 C5 H13 N8 O5 P C13 H3 N6 O6 P S C13 H20 O9 S C6 H17 N4 O8 P S C7 H17 N4 O5 P3 S2 C7 H16 N O6 P S2 C23 H9 O P C29 H14 N P C9 H9 N O9 C8 H21 N7 O P2 S C7 H20 N9 O6 P3 C6 H23 N10 O2 P3 C4 H16 N5 P S3 C13 H24 N2 O15 P2 C5 H16 N6 P2 S C5 H20 N9 O15 P C8 H13 N8 O5 P C9 H20 N6 O3 P2 S C23 H29 O13 P C7 H17 N O7 P2 C8 H22 N2 O3 P2 S2 C15 H22 O11 S C9 H13 N O S2 C5 H16 N9 O6 P3 (1) C10 H11 N O7 C8 H18 N2 O9 P2 C12 H30 N O17 P3 C8 H11 N7 O4 P2 C13 H22 Br O P (1) C7 H13 N O6 C10 H6 N10 O3 C14 H27 Br N9 O3 P S C12 H12 N2 O7 C11 H10 N2 O7 C14 H14 O4 P2 C19 H23 O12 P C7 H21 N4 O7 P S2 C10 H8 N8 P2 S C7 H7 N O6 C18 H31 Br N2 O4 P2 C10 H20 O5 S2 C5 H12 N9 O2 P C6 H15 N6 O6 P C10 H12 O7 C8 H25 Br N8 S2 C6 H22 Cl N9 O17 C12 H22 Cl3 N2 O P C9 H15 N10 O P E C3 H6 N7 O15 P C12 H18 O7 S C8 H25 N10 O6 P3 C5 H6 O7 C16 H27 N O7 P2 S C18 H24 O18 C18 H21 N5 O5 S2 C10 H13 N O6 C7 H24 N9 O7 P3 C30 H18 N O P C5 H18 N9 O5 P3 C9 H14 O10 C4 H10 Cl N3 O2 E C7 H18 Br N7 O7 C12 H28 N2 O12 P2 C8 H23 Br Cl N8 P C8 H15 N8 O7 P C24 H13 P C10 H11 N8 O5 P C8 H17 N5 O P2 C8 H25 N4 O5 P3 C16 H23 Br N3 P C9 H20 N6 O5 S3 C7 H22 N9 O7 P3 C7 H8 N10 O2 C12 H20 Cl N6 O5 P C8 H18 N6 O2 P2 C11 H18 N O P S C11 H17 N4 O2 P3 S C15 H24 P2 S3 C17 H25 O8 P C20 H21 Cl N2 O7 C9 H17 O13 P C15 H27 Br N2 O S2 C20 H20 Cl2 S C12 H15 N O11 S C5 H16 N9 O7 P3 C13 H26 N2 O14 P2 C23 H17 N5 O2 S2 C9 H12 N O15 P S C9 H16 O4 S2 C16 H27 N2 O2 P C13 H8 O4 P2 S C11 H16 O7 S C9 H10 N2 O4 C7 H14 N2 O7 P2 C5 H10 N6 O P2 C8 H21 Cl N10 O5 P2 C7 H22 Cl N9 O4 P2 C5 H19 N7 O16 C9 H15 N5 O3 P2 C8 H21 Cl N10 O7 P2 C7 H24 N9 O6 P3 C18 H12 N3 O P S C7 H15 Cl N4 O2 S2 C7 H8 O9 C6 H23 Cl N10 O P2 S C3 H12 N O8 P3 C5 H3 Cl N5 O P C16 H22 O17 C9 H18 N6 O16 C8 H11 N O7 (1) C9 H24 N2 O9 P2 C17 H28 Br O4 P C10 H4 N10 O4 C9 H8 N3 O P C7 H25 N10 O6 P3 C6 H23 N10 O5 P3 C5 H17 N10 O7 P3 (2) C12 H27 O17 P S (2) C6 H18 Cl N9 O16 C6 H18 Br N7 O7 C15 H32 Br N7 O12 C5 H17 N10 O7 P3 (1) C7 H7 O8 P S C9 H11 Cl N8 O5 C23 H24 O10 P2 S C6 H21 Br N8 O2 S C19 H28 O9 S3 C7 H26 Cl N8 O9 P3 C11 H17 N8 O9 P S C12 H19 P S C7 H22 Br N7 O6 C4 H14 N2 O7 P2 S C3 H10 O3 P2 S5 C15 H17 N O9 C7 H20 Br N7 O8 C26 H10 O3 S C4 H8 N9 O3 P C8 H20 Cl N9 O8 P2 C19 H4 N8 S2 C7 H15 N4 O12 P3 C11 H25 N4 O16 P C16 H28 N4 S C9 H15 O10 P C5 H17 N6 O16 P C12 H28 N8 O4 C17 H31 Br N O3 P C11 H16 N2 O4 C11 H24 Cl N2 O2 P3 C30 H14 N5 O P C7 H19 Cl N10 O7 P2 C4 H6 N9 O P C7 H15 Cl N8 O2 C8 H20 Br N9 O4 C23 H30 Cl4 N2 O3 C7 H16 N2 O9 P2 C20 H49 N10 P3 C6 H15 Cl N4 O9 C H4 N7 O10 P3 S C11 H26 N10 O P2 S2 E C7 H7 Cl N5 O3 P C6 H21 Cl N10 O14 C5 H17 N7 O11 C6 H9 N7 O5 P2 C6 H16 N5 O4 P S2 C5 H18 Br N7 O5 C13 H28 O4 S E C3 H3 N7 O11 C8 H24 Br N7 O7 (1) C15 H13 N5 O4 C8 H18 N6 O6 P2 C13 H32 Cl N6 O P E C5 H8 N9 O4 P C4 H9 N10 P C8 H10 N10 O7 C19 H26 N O10 P C16 H25 Br N O P C16 H18 O14 C16 H32 Cl O2 P E C6 H23 Cl N10 O13 C6 H16 Br N7 O6 C12 H15 P3 C24 H26 N O P3 C5 H13 N3 O16 C22 H30 O2 S5 C8 H18 Cl N2 O7 P S2 C5 H19 N10 O13 P C21 H10 N7 O P C9 H16 N9 O4 P S2 C14 H30 N6 O3 S C39 H33 O3 P3 S C15 H32 N6 O S C25 H22 N10 O3 S C16 H31 N O3 C4 H5 N9 C8 H6 N3 O8 P C6 H22 N8 O10 P2 C15 H18 N9 O3 P3 C4 H16 N9 O15 P C4 H16 N4 O3 P2 C7 H18 Cl N3 P2 C7 H13 N8 O3 P S2 C30 H38 N4 E C7 H21 Cl N10 O8 P2 C7 H4 O8 C7 H15 N10 O4 P C5 H9 N8 O P C7 H20 N6 O10 P2 C34 H18 N2 S2 C11 H12 O5 S2 C6 H20 Br N7 O5 C8 H13 N10 O5 P C7 H21 Cl N5 O2 P S C30 H46 S2 C5 H16 Br N9 O5 C20 H46 N4 O14 C17 H30 N2 O3 C27 H42 N2 O3 S C8 H14 N6 O11 S C35 H38 O2 C12 H23 N10 O3 P S2 C13 H10 N6 O9 C9 H23 N4 O16 P S C22 H27 Cl N2 O4 S3 C7 H14 Br O P3 S METABOLITES_END #END