#METABOLOMICS WORKBENCH andreia_peixoto2024_20241218_074401 DATATRACK_ID:5466 STUDY_ID:ST003639 ANALYSIS_ID:AN005977 PROJECT_ID:PR002250 VERSION 1 CREATED_ON December 26, 2024, 7:47 am #PROJECT PR:PROJECT_TITLE Multilevel Plasticity and Altered Glycosylation Drive Aggressiveness in Hypoxic PR:PROJECT_TITLE and Glucose-Deprived Bladder Cancer Cells PR:PROJECT_TYPE Multilevel Plasticity and Altered Glycosylation Drive Aggressiveness in Hypoxic PR:PROJECT_TYPE and Glucose-Deprived Bladder Cancer Cells PR:PROJECT_SUMMARY Bladder tumours with aggressive characteristics often present microenvironmental PR:PROJECT_SUMMARY niches marked by low oxygen levels (hypoxia) and limited glucose supply due to PR:PROJECT_SUMMARY inadequate vascularization. The molecular mechanisms facilitating cellular PR:PROJECT_SUMMARY adaptation to these stimuli remain largely elusive. Employing a multi-omics PR:PROJECT_SUMMARY approach, we discovered that hypoxic and glucose-deprived cancer cells enter a PR:PROJECT_SUMMARY quiescent state supported by mitophagy, fatty acid β-oxidation, and amino acid PR:PROJECT_SUMMARY catabolism, concurrently enhancing their invasive capabilities. Reoxygenation PR:PROJECT_SUMMARY and glucose restoration efficiently reversed cell quiescence without affecting PR:PROJECT_SUMMARY cellular viability, highlighting significant molecular plasticity in adapting to PR:PROJECT_SUMMARY microenvironmental challenges. Furthermore, cancer cells exhibited substantial PR:PROJECT_SUMMARY perturbation of protein O-glycosylation, leading to simplified glycophenotypes PR:PROJECT_SUMMARY with shorter glycosidic chains. Exploiting glycoengineered cell models, we PR:PROJECT_SUMMARY established that immature glycosylation contributes to reduced cell PR:PROJECT_SUMMARY proliferation and increased invasion. Our findings collectively indicate that PR:PROJECT_SUMMARY hypoxia and glucose deprivation trigger cancer aggressiveness, reflecting an PR:PROJECT_SUMMARY adaptive escape mechanism underpinned by altered metabolism and protein PR:PROJECT_SUMMARY glycosylation, providing grounds for clinical intervention. PR:INSTITUTE Portuguese Oncology Institute of Porto (IPO-Porto) PR:DEPARTMENT IPO Porto Research Center PR:LABORATORY Lab 2 PR:LAST_NAME Peixoto PR:FIRST_NAME Andreia PR:ADDRESS Rua Dr. António Bernardino de Almeida PR:EMAIL andreia.peixoto@ipoporto.min-saude.pt PR:PHONE 225084000 PR:FUNDING_SOURCE The authors acknowledge FCT/MCTES funding within the projects RESOLVE PR:FUNDING_SOURCE (PTDC/MED-OUT/2512/2021) and REVERENT (2022.03621.PTDC; DOI PR:FUNDING_SOURCE 10.54499/2022.03621.PTDC) and funding for the IPO research center PR:FUNDING_SOURCE (PEst-OE/SAU/UI0776/201, CI-IPOP-29-2016-2022, CI-IPOP-58-2016-2022), for CQUM PR:FUNDING_SOURCE (UID/QUI/00686/2020), and the LAQV research unit (UIDB/50006/2020 | PR:FUNDING_SOURCE UIDP/50006/2020). PR:CONTRIBUTORS Andreia Peixoto, Dylan Ferreira, Andreia Miranda, Marta Relvas-Santos, Rui PR:CONTRIBUTORS Freitas, Tim S. Veth, Andreia Brandão, Eduardo Ferreira, Paula Paulo, Marta PR:CONTRIBUTORS Cardoso, Cristiana Gaiteiro, Sofia Cotton, Janine Soares, Luís Lima, Filipe PR:CONTRIBUTORS Teixeira, Rita Ferreira, Carlos Palmeira, Albert J. R. Heck, Maria José PR:CONTRIBUTORS Oliveira, André M. N. Silva, Lúcio Lara Santos, José Alexandre Ferreira #STUDY ST:STUDY_TITLE Multilevel Plasticity and Altered Glycosylation Drive Aggressiveness in Hypoxic ST:STUDY_TITLE and Glucose-Deprived Bladder Cancer Cells ST:STUDY_TYPE MS quantitative analysis ST:STUDY_SUMMARY Bladder tumours with aggressive characteristics often present microenvironmental ST:STUDY_SUMMARY niches marked by low oxygen levels (hypoxia) and limited glucose supply due to ST:STUDY_SUMMARY inadequate vascularization. The molecular mechanisms facilitating cellular ST:STUDY_SUMMARY adaptation to these stimuli remain largely elusive. Employing a multi-omics ST:STUDY_SUMMARY approach, we discovered that hypoxic and glucose-deprived cancer cells enter a ST:STUDY_SUMMARY quiescent state supported by mitophagy, fatty acid β-oxidation, and amino acid ST:STUDY_SUMMARY catabolism, concurrently enhancing their invasive capabilities. Reoxygenation ST:STUDY_SUMMARY and glucose restoration efficiently reversed cell quiescence without affecting ST:STUDY_SUMMARY cellular viability, highlighting significant molecular plasticity in adapting to ST:STUDY_SUMMARY microenvironmental challenges. Furthermore, cancer cells exhibited substantial ST:STUDY_SUMMARY perturbation of protein O-glycosylation, leading to simplified glycophenotypes ST:STUDY_SUMMARY with shorter glycosidic chains. Exploiting glycoengineered cell models, we ST:STUDY_SUMMARY established that immature glycosylation contributes to reduced cell ST:STUDY_SUMMARY proliferation and increased invasion. Our findings collectively indicate that ST:STUDY_SUMMARY hypoxia and glucose deprivation trigger cancer aggressiveness, reflecting an ST:STUDY_SUMMARY adaptive escape mechanism underpinned by altered metabolism and protein ST:STUDY_SUMMARY glycosylation, providing grounds for clinical intervention. ST:INSTITUTE Portuguese Oncology Institute of Porto (IPO-Porto) ST:DEPARTMENT IPO Porto Research Center ST:LABORATORY Lab 2 ST:LAST_NAME Peixoto ST:FIRST_NAME Andreia ST:ADDRESS Rua Dr. António Bernardino de Almeida ST:EMAIL andreia.peixoto@ipoporto.min-saude.pt ST:PHONE 225084000 (ext:5111) #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #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 - 5637_N1 Sample source:5637 cells | Treatment:Normoxia RAW_FILE_NAME(Raw file name)=5637N1.raw SUBJECT_SAMPLE_FACTORS - 5637_N2 Sample source:5637 cells | Treatment:Normoxia RAW_FILE_NAME(Raw file name)=5637N2.raw SUBJECT_SAMPLE_FACTORS - 5637_N3 Sample source:5637 cells | Treatment:Normoxia RAW_FILE_NAME(Raw file name)=5637N3.raw SUBJECT_SAMPLE_FACTORS - 5637_H1 Sample source:5637 cells | Treatment:Hypoxia plus glucose restriction RAW_FILE_NAME(Raw file name)=5637H1.raw SUBJECT_SAMPLE_FACTORS - 5637_H2 Sample source:5637 cells | Treatment:Hypoxia plus glucose restriction RAW_FILE_NAME(Raw file name)=5637H2.raw SUBJECT_SAMPLE_FACTORS - 5637_H3 Sample source:5637 cells | Treatment:Hypoxia plus glucose restriction RAW_FILE_NAME(Raw file name)=5637H3.raw SUBJECT_SAMPLE_FACTORS - T24_N1 Sample source:T24 cells | Treatment:Normoxia RAW_FILE_NAME(Raw file name)=T24N1.raw SUBJECT_SAMPLE_FACTORS - T24_N2 Sample source:T24 cells | Treatment:Normoxia RAW_FILE_NAME(Raw file name)=T24N2.raw SUBJECT_SAMPLE_FACTORS - T24_N3 Sample source:T24 cells | Treatment:Normoxia RAW_FILE_NAME(Raw file name)=T24N3.raw SUBJECT_SAMPLE_FACTORS - T24_H1 Sample source:T24 cells | Treatment:Hypoxia plus glucose restriction RAW_FILE_NAME(Raw file name)=T24H1.raw SUBJECT_SAMPLE_FACTORS - T24_H2 Sample source:T24 cells | Treatment:Hypoxia plus glucose restriction RAW_FILE_NAME(Raw file name)=5637H2.raw SUBJECT_SAMPLE_FACTORS - T24_H3 Sample source:T24 cells | Treatment:Hypoxia plus glucose restriction RAW_FILE_NAME(Raw file name)=5637H3.raw #COLLECTION CO:COLLECTION_SUMMARY Human BLCA cell lines were purchased from American Type Culture Collection CO:COLLECTION_SUMMARY (ATCC). Cells were maintained with complete RPMI 1640 GlutaMAX™ medium (Gibco) CO:COLLECTION_SUMMARY supplemented with 10% FBS (Gibco, 10500-064). Cells were kept at 37 °C in a 5% CO:COLLECTION_SUMMARY CO2 humidified atmosphere (Normoxia). Cells were also grown for 24h under CO:COLLECTION_SUMMARY hypoxia and nutrient deprivation (Hypoxia -Glc) at 37 °C in a 5% CO2, 99.9% N2 CO:COLLECTION_SUMMARY and 0.1% O2 atmosphere, using a BINDER C-150 incubator (BINDER GmbH), and CO:COLLECTION_SUMMARY complete RPMI 1640 without glucose (Gibco). For re-oxygenation experiments, CO:COLLECTION_SUMMARY cells under oxygen and glucose deprivation were restored to standard culture CO:COLLECTION_SUMMARY conditions 24 h prior to analysis. Cells were detached with Trypsin-EDTA (Gibco) CO:COLLECTION_SUMMARY and dispersed in 80% methanol (Merck, 34860-1L-R), sonicated for 30 min at 4 °C CO:COLLECTION_SUMMARY and kept at -20 °C for 1 h. Samples were then centrifuged, and the supernatant CO:COLLECTION_SUMMARY was analysed by UHPLC-ESI-MS/MS in positive and negative mode. CO:SAMPLE_TYPE Cultured cells CO:STORAGE_CONDITIONS -20℃ #TREATMENT TR:TREATMENT_SUMMARY Human BLCA cell lines 5637 (white male patient, HTB-9™) and T24 (white female TR:TREATMENT_SUMMARY patient, HTB-4™) were were maintained with complete RPMI 1640 GlutaMAX™ TR:TREATMENT_SUMMARY medium (Gibco) supplemented with 10% FBS (Gibco, 10500-064). Cells were kept at TR:TREATMENT_SUMMARY 37 °C in a 5% CO2 humidified atmosphere (Normoxia). Cells were also grown for TR:TREATMENT_SUMMARY 24h under hypoxia and nutrient deprivation (Hypoxia -Glc) at 37 °C in a 5% CO2, TR:TREATMENT_SUMMARY 99.9% N2 and 0.1% O2 atmosphere, using a BINDER C-150 incubator (BINDER GmbH), TR:TREATMENT_SUMMARY and complete RPMI 1640 (Gibco). #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Cells were dispersed in 80% methanol (Merck, 34860-1L-R), sonicated for 30 min SP:SAMPLEPREP_SUMMARY at 4 °C and kept at -20 °C for 1 h. Samples were then centrifuged, and the SP:SAMPLEPREP_SUMMARY supernatant was analysed by UHPLC-ESI-MS/MS in positive and negative mode. SP:PROCESSING_STORAGE_CONDITIONS On ice SP:EXTRACT_STORAGE -20℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME Waters Acquity UPLC HSS T3 (150 x 2.1mm,1.8um) CH:SOLVENT_A 100% water; 0.1% formic acid CH:SOLVENT_B 100% acetonitrile CH:FLOW_GRADIENT 0-1.5 min, 95-70% A; 1.5-9.5 min, 70-5% A; 9.5-14.5 min, 5% A; 14.5-14.6 min, CH:FLOW_GRADIENT 5-95% A; 14.6-18.0 min, 95% A CH:FLOW_RATE 0.3 mL/min CH:COLUMN_TEMPERATURE 40 °C CH:METHODS_FILENAME Chromatography Methods.txt CH:CHROMATOGRAPHY_COMMENTS column Acquity UPLC HSS T3; 100 Å, 1.8 μm, 2.1 mm × 150 mm #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Metabolites were identified by retention time and corresponding MS/MS spectra. MS:MS_COMMENTS For metabolomics data pre-processing and analysis, raw data matrices were blank MS:MS_COMMENTS subtracted (a mean blank value was calculated per metabolite) and normalised to MS:MS_COMMENTS the number of cells for each condition. The resulting matrices were then MS:MS_COMMENTS imported to Metaboanalyst 4.0 and log-transformed to reduce heteroscedasticity MS:MS_COMMENTS and Pareto-scaled to adjust for differences in fold changes between metabolites. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS AUC MS_METABOLITE_DATA_START Samples 5637_H1 5637_H2 5637_H3 5637_N1 5637_N2 5637_N3 T24_H1 T24_H2 T24_H3 T24_N1 T24_N2 T24_N3 Factors Sample source:5637 cells | Treatment:Hypoxia plus glucose restriction Sample source:5637 cells | Treatment:Hypoxia plus glucose restriction Sample source:5637 cells | Treatment:Hypoxia plus glucose restriction Sample source:5637 cells | Treatment:Normoxia Sample source:5637 cells | Treatment:Normoxia Sample source:5637 cells | Treatment:Normoxia Sample source:T24 cells | Treatment:Hypoxia plus glucose restriction Sample source:T24 cells | Treatment:Hypoxia plus glucose restriction Sample source:T24 cells | Treatment:Hypoxia plus glucose restriction Sample source:T24 cells | Treatment:Normoxia Sample source:T24 cells | Treatment:Normoxia Sample source:T24 cells | Treatment:Normoxia Oxalic acid 7.91936252272529 8.3570877082561 7.94676440754994 9.38223235420137 6.35887318296166 8.15442835632007 0.381138434657924 0.286382200177148 7.14777872412389 8.98455483394742 4.88377276162899 6.17340671834574 L-Lactic acid 1785.90283865064 1740.98866915753 1091.11886395125 5493.87567051567 1203.12472346314 7146.6805086066 2638.96344123422 891.277083330252 3309.84877033688 3817.45916849547 4355.20753213383 4667.00924744152 Sulfate 2001.17332610813 2463.75148280613 2984.2406937313 2361.4816272967 1842.12032033938 1971.94935866374 2795.20818650307 199478.567385672 2641.14599515866 1520.65275470877 1767.74152400163 1755.10442569559 Phosphate 19348.8801370213 16547.7829853434 13238.4944491106 22518.6355666463 21546.1079106735 21729.1676308939 9599.19049706771 1941.17316462508 17411.1427442559 22029.6932676014 21243.7037976296 20111.6018987068 Valeric acid 6.88761326380408 8.70905585246088 14.2168180844795 27.042822659478 7.68966213211453 5.93649204335091 2.60868010453371 3.85881263707814 16.471235153598 50.5447063643972 30.7388770443288 58.6325062487876 Piperidic acid 330.268327023066 415.952327000657 245.07273843979 86.677649703054 73.4229770816222 60.3975126993004 251.223074993506 20.1472162264088 703.342128863436 107.95996776339 115.456738575777 152.154391102231 Uracil 118.621827289966 78.5054763153336 66.5958282979539 478.73705512091 569.000458061474 421.679881147704 22.8035777270368 4.92546976223166 74.3530998574672 187.477846047035 205.696693420523 107.547934778186 Cadmium 213.985778779739 225.071639710269 102.330606065021 171.279590108434 414.134183114475 387.485980798319 259.990802008805 25.707859038722 327.815131231334 377.188121159672 403.309187446463 405.822721137824 Thiosulfate 347.101417877097 392.394297734059 458.78911007614 241.306025819663 450.247913704271 443.494725885667 337.842988375556 437.629913896689 409.547029449811 516.016276219444 304.475268398734 283.585237464561 Trifluoroacetic acid 7994.59827957979 9248.78174438152 8401.76829155183 7187.43420511254 6469.81164033898 7275.05445175625 7800.10792379227 2544.08316566198 7638.20821842281 7164.13437840512 6367.86141679093 6220.9108796267 L-Proline 31.9015095142475 25.5110268212953 12.8914136046961 51.7218418026478 61.0940069365276 61.1458635681062 13.1356862385661 11.4471821734507 36.2562927841874 48.1932540133295 52.8138948439386 52.9760861343026 Fumaric acid 111.538485866178 71.2530580754563 81.949557323279 445.879463463394 231.167347845172 181.672318125562 84.2989510722595 20.9611507762166 243.484550534885 167.691362960865 260.523230090218 350.761101428378 Indole 67.0271747849637 87.6479386668347 78.154383426027 70.9751653737971 55.4093401427262 52.5018471867265 64.8826777380111 29.6419748858837 120.203497358907 70.6273566462076 55.7308261980702 64.8922809320685 Methylmalonic acid 367.284357441757 289.256350534712 236.35875590164 752.615109792191 808.780339171418 834.662165427316 472.058080989124 230.107754382463 522.91652264587 1193.07776293651 826.18698876513 1029.47703241928 2-Hydroxyvaleric acid 2.82516642335184 15.3389773170531 20.6518142341038 11.2438275878057 12.087076056702 4.56455507298278 13.4428825324685 1.61257144072584 5.78960040937593 47.1662076379728 42.8245194814388 98.1260165369715 Bovinocidin 9818.760429376 11143.0959888895 20297.1183653171 9660.51936049334 8687.38841307668 9988.05421404027 8828.30001371075 6155.97059468717 9367.58121904864 10277.7143102434 8223.58415835063 10357.0234783123 L-Threonine 129.545013355263 134.245144538424 88.6836549045776 165.602562992562 81.468439867596 111.740672506524 64.6087671816001 14.1975789024298 69.9314200398449 163.31848063148 126.424687790497 145.430943812044 Benzoic acid 19.1687654210739 25.6810242553175 73.4353382082044 6.35905378303585 12.9500638183028 17.2224588392313 106.102786508087 62.7874327232071 24.6689738097353 27.4296161949507 6.65686457439913 24.559592509568 Taurine 1584.97793978941 1943.10707409916 1038.15874772894 3123.52855102404 2482.63805725029 2120.21370592446 96.7367172990519 14.0879512821603 349.51872314767 1708.41779533199 1516.49485347736 1910.54041465166 2-Hydroxyethanesulfonate 8.64685557517935 10.2923990420393 9.96142221637597 8.31773139776231 6.91780616599556 8.39344590845706 8.08824318662219 1157.66634862983 8.50032601936951 7.94049672223681 6.81884955707924 9.01450484059101 Ethylphosphate 41.7211122710869 35.7449131191535 42.0703449043214 135.184889635537 59.4443787952502 101.464614125295 27.499441186629 6.18728496740747 47.4272680914272 119.115966793769 97.9282913545731 201.202594183725 Thymine 3.01326665042765 4.88117680570439 1.82673736080862 10.8477884883953 16.3015784402442 12.3793666626171 4.02942917573279 2.12919764848201 7.65728046131395 9.32116846511273 20.8196033114131 7.78372387427591 Methylselenic acid 608.027234509474 433.049488358504 521.457078530367 623.740952278741 345.199652643378 385.601954331402 377.221592618751 230.405922115224 366.960104426299 368.721957042762 384.603323818137 372.083096307688 Pyroglutamic acid 689.647032460118 697.641684278582 626.217606772567 694.203631075542 666.724792730492 521.420200286856 882.304310095839 55.6099176638255 1856.69666081709 1243.91319182035 1205.65304432226 1703.19606454801 2.2-dichloro-1.1-ethanediol 17463.0035708158 24845.024997882 22874.7838238554 20324.904348674 17928.968488634 19810.8916941301 22256.9443086671 10441.0038250617 21005.9930619354 16574.1617742807 19002.7936888974 14135.7966169677 Itaconic acid 49.1016858000887 46.907797165856 36.882143096809 32.5753419171186 34.0387753194563 31.5270645916307 16.3333946384777 11.3704344696244 34.4766094115874 59.683715472195 56.9894254957479 74.1755930342745 Ketoleucine 14.9074766672184 8.47066333715634 6.36397039920912 39.9352814808096 28.792425439979 73.3092634026642 9.46967600570739 43.3918699479279 76.8905856417774 208.070215610395 112.403406261937 196.468304347602 5-Aminolevulinic acid 41.0256247696091 39.946133946004 38.4429513334836 99.3518818703981 41.5247913598938 44.6763107692243 19.513298644714 14.2622376700559 37.1494531443315 166.842843989294 106.097257210989 117.317411399221 Creatine 163.519066756036 130.668130053698 55.5765213467287 158.063129579381 110.942049009157 139.258931812335 38.3312126703095 7.32093523498662 94.1464891651107 178.281480362969 181.056558362098 174.078225743831 L-Leucine 723.738623584413 641.137468989294 514.594366493447 1179.33931607163 637.575132389904 885.832494304615 423.5989639691 166.790087202913 524.256412445083 1162.35100515351 902.190567914852 1402.58196332564 1.1.1-Trichloroethane 196.998225772481 270.623673506995 472.387004564974 108.333963205649 151.096609182681 184.256657191787 498.54765422404 6.30571167972152 236.962843501493 199.676504588438 161.029006843029 118.597875845537 Glutaric acid 19.8456960926903 27.1166824069577 16.6172633260583 80.1838664736222 34.1104409201634 50.1008324490535 12.969504498172 15.9060890222954 13.3441719589397 43.7207528362564 40.0381633815567 40.8699731185969 Ureidopropionic acid 173.727470425301 99.7515669066265 72.5440578762336 645.81590214594 206.389969398187 242.405276934859 46.1238734214793 11.510734816238 63.5335023871832 821.137053365521 538.580787783261 842.102438661802 6-Hydroxyhexanoic acid 341.455913086511 322.791214782525 239.850133948513 352.199370288149 272.425594550678 272.980710723363 243.932721376929 153.476393559793 266.678121870319 305.119236984701 282.742159371591 339.256864557886 Thioproline 28.3808389289322 33.8346978990181 10.5618549760228 37.1416827888014 46.0696498404678 51.2270323518719 13.0430356243828 10.3786009209935 30.7984164333478 132.862970776652 77.8764095447885 68.7612263735828 L-Aspartic acid 4510.18112289803 2834.69119467475 1954.17627614014 5194.69813857105 5644.17561328179 4885.84011050558 1757.34592318171 170.428469645501 3674.44983385207 1318.02085105319 1443.5679521679 1076.77625414452 Malic acid 953.255384339828 289.972884838117 375.370854466295 6299.44139271982 4232.75824135377 1114.1484265131 357.852864056159 46.9004966550844 1258.61767876247 1596.47413715531 2694.14336282276 4470.76191092805 Hypoxanthine 1555.43877697009 768.269811861958 704.373554149983 2278.84861132966 3625.52974391152 3602.28635290939 873.237728878024 169.679594268374 979.460335771277 1792.02284555092 2892.464402809 1379.6812527132 1-Methylnicotinamide 281.161458003008 317.825924267322 344.434783413504 249.462885275067 211.126538658417 262.52802134337 292.797848008332 181.418950415186 302.694645552639 251.395910328166 256.989711068499 261.252805811157 Salicylic acid 13.9151901698642 23.4783542512544 33.8538031391196 8.07638547681412 9.51976276462086 16.8762125712744 12.7219512009231 10.5811239493057 17.4861259673759 9.76214094309187 13.04542805515 10.8549699029315 4-Nitrophenol 426.678810061307 469.247105560053 471.567623376867 371.377423311078 352.246860083777 403.802987263184 387.064838626999 248.905925947417 404.050747601507 365.46616755152 353.293927244498 383.414246996841 Kojic acid 86.7473307266565 79.9979989204639 106.044528434421 90.3114378425984 67.0393504145046 74.690527012321 65.1110848387727 45.7810556420428 94.2374365337779 62.3537520593518 58.9058587690075 86.6006065086856 2-Ethylhexanoic acid 451.498948846205 732.390986836249 376.938744088225 570.920100803403 593.967757578023 664.365159300335 323.773768001625 159.565837217771 386.620935438018 257.378428784187 560.678440157279 377.641033094305 4-Trimethylammoniobutanoic acid 46.2983505149843 48.5089677266935 20.97153092501 6.13875212039162 11.693159620937 6.40130371613378 64.1426950907473 43.2766474941183 124.988614877011 2.7687824928257 10.2566437605152 4.48418362406809 Oxoglutaric acid 9.72351931909719 11.0400790700791 11.0101970788023 153.750308694531 82.7142260446167 74.108730056031 14.1232621020028 13.9003312115852 36.7362052117995 204.350644886573 149.399325982162 192.303568700161 Adipic acid 97.0345614016268 237.118658485855 658.037617771201 726.905421673246 112.360708202427 275.257686515463 92.8298278711869 189.717297266557 620.60051654381 142.587593943524 179.577947975707 159.255648492677 3-hydroxyheptanoic acid 623.704882126514 846.436114202918 798.724127953958 640.971414737404 573.491317470068 626.932272540702 608.635852343021 358.909002082794 645.563537686527 604.442987336109 645.92506224132 629.857952031939 L-Lysine 56.2496539007361 80.9402341796456 53.79129001816 65.1531832924279 79.709970002696 156.379979743759 43.6184661195946 49.2570928968697 50.8267895099584 117.57848823552 131.519723138305 115.740043860183 Ibervirin 19224.9890034748 23646.577706177 25592.3107002716 18073.7519050421 17311.286362973 18093.8499765693 19140.9802329026 11854.992083117 38546.0917819068 28687.6769689946 26032.7333486722 41672.1903528752 L-Glutamic acid 8221.6964593552 8156.95755967688 3956.09732187543 6925.53743691249 5533.08507993201 4916.79625131004 7684.46639414246 552.418802301473 14586.3455520124 7674.01711307277 8477.87348626159 12333.5132204866 L-2-Hydroxyglutaric acid 234.081040182934 245.7168814392 98.6565711304728 107.248328942431 79.9522626731803 75.6328002630089 39.8742035868562 11.7180330165963 104.755960355765 226.892607221903 223.224131662614 433.761199988968 L-Methionine 36.7281170927238 41.973507582561 29.8995597684069 42.4676437316946 40.4206450416611 49.0330157379773 47.5169425204963 18.8024241837485 73.8412267205511 108.928723633925 109.366627471531 78.3988910070707 Tartaric acid 4.4562106620133 5.38064762847407 5.11206470383987 5.03174275353863 3.33809732696429 5.15824210748419 4.80792687909481 35.1357341773412 5.04665540868474 5.51922160282154 2.25481782557901 5.37847637248088 D-Ribose 60.9635537076609 53.1465574524586 21.5476542803714 74.6773280425927 158.807693678244 274.296769586497 13.5734230045077 8.85944990728647 15.8491880938629 38.3333154967742 64.6497035310804 35.373048227907 Guanine 5.30774161413642 6.03688990397223 5.84179209926283 5.2880494124274 4.99223509517975 5.17532817881508 25.3675714138482 10.9810860004834 94.3972195987348 31.3424203323147 93.2819086416141 21.9815129650642 Xanthine 611.207323020777 756.883980067013 471.986036501624 596.400697674002 941.569277704037 1270.72217884042 5.4601666795962 2.80352994068926 15.933753070897 18.4113771891648 25.3545072329591 22.6012486069834 Mesalazine 94.8988738516846 130.928505399811 107.804834395183 98.227321241735 76.6244956071941 109.453735330174 94.087015674475 56.7052369131415 101.324945940098 84.9496023391808 77.4145170793022 84.9345323860024 L-Histidine 68.114206552085 55.4192259407649 46.7489334028628 134.716697403957 104.635820270321 118.570868454172 50.3275440947038 12.0992078162386 48.854697778347 218.673941271717 193.321022518302 167.930693535837 Arecoline 67.1515029378579 86.7740100503684 93.3317306523226 68.9774932745576 63.1180680828302 73.0810262929864 71.3566299107056 41.9229604222742 73.0658911185509 67.7950066105946 60.470766011489 63.5470286594845 Pelargonic acid 170.351832999342 265.163238678537 224.071487599657 174.10821413255 149.174940136901 169.714166789657 188.855697952851 131.292731366225 183.565111134257 171.95919517695 172.212261359449 172.528962468736 Oxoadipic acid 127.027640361441 121.010635817261 146.981823826882 121.368323563281 93.4499661725739 147.489697797797 106.467308626169 99.6244258463354 128.84602928838 99.5914743046703 113.144980315016 120.655992896995 Pimelic acid 117.342209036743 237.105501307681 206.33839413495 262.841017526371 126.950670677278 206.611471634965 176.887962892502 94.0477501791605 147.372486689166 175.940468826713 138.589297559795 165.483518782117 Hydroxyoctanoic acid 260.072371241454 302.454939614824 321.595285371891 232.28802650747 207.952139459624 234.95982486699 244.385849337641 139.950709531696 258.187942305264 241.641361372606 238.542852072819 231.003861018438 3-Hydroxy-2-methylglutaric acid 19.4243920793947 25.1810733907363 15.6743128930585 13.6773414810023 8.8398126499683 7.9233854998498 47.3588472938906 19.591350298571 105.344914861189 17.0777959606443 19.7718125242241 14.3640724193967 4-Oxo-1-(3-pyridyl)-1-butanone 6278.01666943631 7835.60349894978 8084.86789446455 6985.94720393315 5362.88648610022 6459.29977099994 5551.87118690971 3722.84161120195 11139.2036913524 5688.69825280381 5446.0070963597 6084.04643452034 L-Phenylalanine 1111.11873632938 988.076427966192 629.581282405744 1182.71353940336 1102.18823024129 1357.51573017427 667.801873730754 295.923399562535 762.332200126664 2226.27767023326 1841.39050310877 1516.82007939949 Terephthalic acid 706.211286062076 820.148623366402 1277.1313673483 655.41884822275 588.262716150945 649.2419376218 649.897686422582 382.457720359348 216.457110037956 643.980873028272 642.963079854048 608.964822107787 3-Methylxanthine 69.5726440392553 99.0294212571399 71.96708811729 67.6107366431129 57.3364615725032 82.1459470077163 60.340260267459 602.875959753706 91.7858013693844 91.1772711004414 61.087489018246 70.8570085050032 D-Phenyllactic acid 27.6279286608346 22.2721337531465 15.0358001073009 42.2540622426371 53.4213453786082 41.9075744801944 21.7106582418981 8.20404538833595 21.525996774788 206.225340245837 218.196205217381 145.341402749898 Pyridoxal 44.1540593142534 39.7181186444651 43.3780941562522 59.1268583938804 34.2533245674311 27.9939171969268 35.3879312626586 17.2798490143827 29.6307553082473 40.9511648035383 28.9955091097548 25.8281351643395 Uric Acid 1.12095498781427 1.01301729198498 1.85304473334113 20.5807201460009 6.71863671751368 5.8719381110277 4.61375966233727 11.0907967198612 9.37456857895975 4.36210586618197 21.7193672055075 14.9744162500894 Phosphodimethylethanolamine 1872.68248779561 2199.6506306715 1366.50459386699 2774.18352775232 2033.96726798586 1588.32739433639 578.220941933271 20.9142794368712 674.923923182916 1193.25757751884 821.719409444675 1385.27308996898 Homoarecoline 161.117619678577 208.242332701711 203.474241897509 159.94912753712 134.624077338808 157.006805040994 156.468678217411 94.6236051353233 187.034420952056 164.929044393517 142.165777469804 151.495953150494 Glyceraldehyde 3-phosphate 837.031901411752 747.285100343287 428.151760891963 1606.76844206864 2692.80438883344 2838.49680540301 51.5684186855765 80.9864940014873 157.585993847594 220.14387699874 203.789726289434 175.052591335054 Glycerol 3-phosphate 171.720930400879 109.632174611896 68.2543356084372 274.73185911122 434.772216973371 565.066021693472 66.8165405191254 5.33015971339575 143.559151284977 269.721333367987 327.254202224026 129.249820897496 Capric acid 453.718392006361 162.004503917437 279.476219270156 353.624327986693 169.477256321965 254.354615950469 199.522814956766 108.387996709888 246.992787294849 362.014482657203 338.829855980923 188.684137614486 Suberic acid 445.038112151341 793.314732609155 525.486115322144 1123.94256524483 529.314458664134 810.104180023964 496.231600697417 380.114603193309 443.050408722488 557.026819435805 522.287279580788 664.387489889835 L-Arginine 54.1977633350892 38.2740309705379 54.6390948936767 157.943450054628 77.7168551660225 159.746261170721 37.1093819543865 20.6709681904856 56.8272553423646 288.953647592693 236.814334973332 315.600880517948 3-Hydroxynonanoic acid 172.663978661287 227.144069299548 209.096024184621 162.832056066377 154.024512316498 188.328622548621 164.348097046524 96.3976017541966 161.060164030988 176.251419521437 168.727903750427 176.909146991963 N-Acetyl-L-aspartic acid 11.9576676862774 7.0392391429243 3.34517153819838 34.6219253636043 57.3952279333823 36.3474637610415 189.423260727424 16.2488985097272 369.739223560627 421.864801478833 230.164975224952 463.728118963614 Pyrophosphate 995.285998109933 959.810363720398 582.294608093866 1386.48182342507 1248.60895551065 1295.07702082537 256.729926110666 108.234259581302 1094.85776578666 1186.17285859518 1191.58318354206 1159.03001267588 Hippuric acid 37.1116377907844 28.5842844929693 58.4659168854589 571.132290780959 57.1101820196837 81.4558537011231 32.8320679891879 10.476067630708 171.546800878581 110.640199262847 148.450560256414 526.617738552947 Caffeic acid 45.0332101788477 41.8859732888631 42.3354508461116 38.9529437037896 37.7597438409881 47.4464304303635 37.5899200300744 25.9992227628511 33.4325417307381 41.4621302178094 32.9436616573072 40.4596143644364 Hexose 476.301230400183 696.137479173903 646.669694979859 820.629671892302 421.505863020299 505.643684891531 200.380851424971 129.333513189469 572.663756230147 494.597447565777 365.391415726844 734.599434428178 L-Tyrosine 176.290883112849 146.777109198611 133.851728954733 165.180202173626 145.450136642131 172.271176853063 98.6887717907208 30.6891577344518 112.803613163942 245.37079893812 211.604726709755 163.982465519017 Galactitol 26.0362045349269 22.1277107791346 46.7598776983956 99.6460742499506 75.4195202001858 76.8825398896717 23.1666801407569 12.9251173539508 56.115874183452 272.166627799642 165.149718629784 342.617493905605 Undecanoic acid 17.736021889511 27.6391731480209 20.6016331769752 11.3646194474536 17.7840164267851 28.6538953592046 17.7770877958146 9.86366728336533 15.2204839396058 16.7429168892626 16.8763113866193 23.818390324866 N-Heptanoylglycine 138.399656415379 898.287218157574 101.001152580104 301.045857766196 117.457466007136 326.119463138398 119.442160622488 136.755319501684 102.721735066814 2549.83590754035 1733.86966363165 1874.48543519039 Azelaic acid 981.778335991172 1850.02184883331 941.829959850688 1732.02608287197 1037.73425033492 1972.90592209836 973.50959687444 968.336582851587 713.266679250392 1382.94997467449 2532.61233036611 2738.08439792131 N-Acetyl-L-glutamic acid 8.48029099657245 8.53250449573592 14.0887840481628 14.1331098029122 10.5409584008618 10.4713813455427 6.94700779921843 7.8982388242229 31.2619430101807 70.7659246466692 74.8614674490989 103.894202364898 Oxalosuccinic acid 25.4135719095774 12.4038631679706 7.32451021014498 69.6336941720302 32.2687983527217 45.467316359812 9.09953582090898 6.24205294983964 7.00792758551291 132.398626531743 90.0665234812308 89.431937454759 N-Acetyl-L-methionine 40.1372366025064 42.1975597596155 15.6932787880888 98.9745774439009 117.292169368296 148.399647265574 41.6039267905725 30.3799124861399 45.3916757370638 249.412869574708 203.114901306457 198.287594391255 2-Chloromaleylacetate 112.366635949961 104.753633602973 120.386847880967 101.289132431656 88.2858874437068 90.5914654695979 85.8061997385101 53.3594881040746 115.62266653182 109.977576688588 99.326420199926 94.5270270074328 Citric acid 4.03575737004705 5.38709699382989 4.64930664984028 138.619855543832 71.2921042690069 67.2332766479465 3.90682957741864 8.54877164024678 15.3471635820106 164.663308074642 120.965185781949 136.620357214368 Phenylacetylglycine 23.0392504423121 35.7774315171521 44.4236206846004 272.816704772659 102.200617599363 125.562316438236 28.2628757306028 5.63644703236216 49.9661370871938 85.0156740016563 127.094839140625 266.689069375391 D-Glucuronic acid 848.19620634695 753.346672044794 362.472738246564 1615.36684873196 2703.8029423239 2846.45294745947 36.475400951241 89.1842768105116 78.4755220452142 34.9583692198551 35.6533757988338 55.1390584705617 Gluconic acid 30.7235493751684 26.9525544457191 9.51672591124307 420.480009565044 461.903545946424 447.205951649931 6.21799232800613 6.99084001165165 37.485162031032 970.497982170947 1050.46488161043 854.004069483429 Acetylhistidine 22.1407929429067 28.3001503237873 30.9731670348769 26.9332727651769 10.871298692974 23.7179080849031 8.89466912531136 13.7095648114855 27.0493395472461 20.7975470131227 14.9730873679147 46.1398496081221 3-Iodopropanoic acid 133.00170507918 155.990479393717 168.451948773024 137.704627629071 122.42686994364 168.359104836039 153.830800228877 97.7954635040201 137.156686130547 141.518228665191 128.131274257102 143.689604038763 (S)-9-Hydroxy-10-undecenoic acid 19.9298386732732 24.258282630808 19.1863313490054 17.3723658310664 15.0586511454251 18.7664851746374 25.9009554956207 9.42005734318994 16.0076114115284 24.1816374678922 15.5154367206856 15.5692588593171 Dodecanoic acid 164.328237419835 166.83343820451 175.249094456654 144.096529366059 125.194921651108 187.498808796489 133.458529437548 92.9364830779575 147.354316243148 143.010215748357 134.885566362049 141.723370647925 3-Hydroxynonyl acetate 19.3005858280455 19.9669921572977 21.2955863459463 30.1784110586358 16.3095663130611 31.4370240993398 9.80885250485257 13.8770979719243 11.2534896863443 16.150291297283 16.7727222574976 18.28771670351 L-Acetylcarnitine 30.0501560329106 32.1821887685218 29.3337046853461 53.1116937303096 28.7147330133065 32.2311077112932 31.4605422979954 12.8058443137008 29.2127870475464 41.1665302350094 39.2816723245089 76.2346987146662 L-Tryptophan 428.211014725428 430.871983487338 168.779171258529 518.140906547219 391.044030038221 486.667901193749 275.663593846225 75.3008363494606 143.438227270639 702.769528264422 652.973177612614 542.186315305966 Indolelactic acid 8.13978078765094 4.52313649399727 1.91732077639262 12.3443075874889 17.6154893415344 21.1924347492038 5.30313765776577 0.635453140643105 3.71621756648079 125.528756183219 102.109411522826 89.3047041295417 2-benzylheptan-1-ol 15.4452282837615 14.3130761162234 8.9298385265234 12.633958848741 16.4952015981381 23.1998384248039 6.57997634439929 5.60401748016186 10.3429103706476 14.1033351024499 6.68394364932022 11.7318076799479 Lead 8022.84437541523 11887.6513202497 9960.2865016695 8306.76213655374 6713.96587453713 9136.79832290212 8585.99148174577 5489.89136498772 8337.48272535327 8113.69870574918 7235.06046511415 8840.68692906195 3-(4-hydroxy-3-methoxyphenyl)oxirane-2-carboxylic acid 1297.37654014609 1401.58653075346 1443.3829402645 1185.3733681421 1114.08629466056 1143.85330830975 1228.4391086641 699.749406002936 1383.28950707365 1246.75366836227 1005.90317815315 1126.70225056743 2-Ethyl-1-hexanol sulfate 344.004756746596 450.810067319949 429.874198459097 361.32150349041 295.861131372362 344.357262587492 311.65826584031 175.684200841313 334.555768413983 314.323336550792 306.003463025671 319.243920984976 Traumatin 63.8421544451431 77.0024107130449 63.2506367709542 69.6019412806365 53.1964776419221 52.8726872476027 59.1522874450529 32.1779242330782 58.8967671405801 65.9821183827195 55.1426423330241 58.2227323200454 1.1-Dibromo-2-propanone 40.4394297430659 55.9269417177115 93.5694208422719 14.6414702322086 7.01955863534978 10.8020807691557 86.0136633331711 7.8077502400391 15.464501307642 7.11660847120152 7.75752157184012 6.9924854409742 3-Oxododecanoic acid 18.637620128629 15.2793039361616 12.3674685350305 10.8212304459211 9.03660976000944 9.34962796008188 9.15067853891452 6.02660956368103 6.93086604713744 10.9883409814228 12.450417071189 10.4062617928939 Methyl dodecanoate 39.391312591332 60.5643169806678 83.2535368879624 75.3960221613175 41.7671319420235 58.5131462912623 48.6117087302453 30.5919575636517 54.8534467392693 52.9678995061574 46.1501916246733 38.6990690779521 N-Nonanoylglycine 308.702900170658 151.249953941604 50.6562057603288 207.025219134104 261.303074179122 266.341649260176 247.30746646453 115.011623728623 47.7440553318286 254.207832119876 215.870286812062 259.341492977206 Methoxsalen 6389.12031191665 6009.7683396933 2967.25052562693 7218.8462391717 9355.1855645204 8325.61226137057 2257.85310279705 81.3877873580698 5575.10312438154 9401.88836227555 8275.61225151686 13687.5322517732 Undecanedioic acid 129.170385213486 152.618819189473 127.205638023392 183.532648346792 132.671381319673 212.072042867254 111.666020457616 81.7428626078656 85.6119031323771 142.22055311757 163.349284386096 216.842791280856 12-Hydroxydodecanoic acid 28.4887090451568 32.6625324586514 38.6842461311053 40.6531985344284 36.2914332426037 42.474065333391 31.59050040318 35.708564617239 21.9295933494622 30.901748780831 33.5135840110367 34.6553205975797 Piperic acid 22.5531074823404 18.3317373411557 37.0144363121084 95.350416707869 72.0480268717797 63.1769850222101 16.080634964068 4.86734580841404 52.7888808869583 255.535641523307 160.601903011073 327.677919829681 Primidone 32.3240410165953 39.3897642495982 42.8264808029791 27.1417375775164 24.2601034236777 37.5309889025894 35.8782301936594 17.4016639864123 38.0405026318592 23.4141209230141 25.4056425530847 27.3324737596031 3-Hydroxysebacic acid 12.1449348919873 30.1284273934247 10.0766041200641 25.4959464644114 13.3141592041339 42.7437751329139 14.0197596661987 15.6707089016668 8.20894436927945 27.7953801704376 41.4456964572836 61.2511532392747 4-Nitrophenyl phosphate 2566.79516746307 3527.97247268479 3286.7532108632 2505.19099197208 2268.38035381538 2570.21165478624 2645.56575779206 1581.9721833197 2608.05508308165 2484.89380631135 2218.99811865569 2337.79430719137 Pantothenic acid 468.137232486427 355.23353598926 180.885434272785 1166.95226800224 1022.70970618459 1116.92543385977 645.95689376782 139.08721288745 505.204950388876 703.754806449859 929.168140775456 865.541190872725 2.4-Dichlorophenoxyacetic acid 112.558487366666 141.204999619796 116.604118608793 74.4561817330041 99.3565214201634 83.7104698727509 113.653347528417 51.0684686389344 108.485900638493 101.886824365837 74.5037617778847 79.4659095910639 2.6-Di-tert-butyl-4-methylphenol 134.45789695593 119.891234486789 118.194820498757 123.258759017692 98.3381190581652 125.410325438859 66.5647723236278 44.5387724752797 71.5762000728675 76.0376630474551 61.0589436718598 52.0975180155591 L-Cystathionine 32.1683841762926 9.37548332981917 12.7453094267758 5.7389427393587 5.87432277797125 16.1512161478085 17.5165375480131 9.71858149836216 53.8330912920201 75.0102371411354 41.8302470481044 146.443749091232 Monobutylphthalate 366.017662433513 450.919822963109 449.4253286149 352.538938447594 320.659753551096 323.585823557808 361.527231969 194.876275083404 374.996659723382 329.992453802253 322.748684792391 337.955893577721 2.6-Di-tert-butyl-1.4-benzenediol 10.2201036941333 5.52851573519428 3.49245593720679 18.0175322569752 9.09564079286183 24.3374480193554 15.6427516330816 5.43302225518938 26.3205382006545 54.7301963595461 41.4489354627952 59.890161127957 Dehydrochorismic acid 31.7450332509896 44.9665973852483 53.6291220895612 44.1017114792207 32.1478136957341 40.6694702263824 42.499015570957 67.8905820593821 34.5241379623405 42.4736177425139 40.2006715997211 40.5673523150197 2.3.4.5.6.7-Hexahydroxyheptanoic acid 324.117153927158 261.941152653106 129.079847546881 297.556977184693 224.711825012402 307.543587356761 38.0428017940778 28.9378931925705 209.665917913225 278.139592852137 221.549982405711 431.57048024099 Myristoleic acid 60.4201259981742 43.5598677845369 35.7307158104189 40.1641696628404 29.9983071422258 31.8034079568474 22.3778730778082 12.1952074630969 28.4197949867379 62.1467800386967 57.5194041613242 73.296484857941 Decitabine 199.786349314211 166.174659334301 260.215624606027 178.003591536271 167.938746732319 197.94042458812 259.279727149905 116.200826599779 207.035963266407 205.850497028388 174.018108629214 209.532957122794 Propyl propane thiosulfonate 49.1375020992101 55.1030088016544 79.3823994231116 35.6462985379869 47.5800787427936 42.8157750538772 50.8186264611564 21.8604732405986 54.9531634806623 37.1695045370543 31.4803763127107 24.8290486219648 Traumatic acid 43.7381969708483 46.1806726355789 49.7307491399723 41.602596158242 25.5070568263376 38.3751223739076 46.631697345302 25.8195565127319 44.710639845873 28.022400187254 33.4164247957576 42.3241520914548 Myristic acid 163.265660017329 180.655572412615 158.324492429567 265.84964124633 199.187872295338 238.296039894085 123.178606575848 100.423487022006 168.620067257666 307.159528382951 275.687115533145 352.593552112039 N-Decanoylglycine 588.582620837273 253.003856080343 89.2004306210532 320.401995950523 437.890891701701 496.467703502869 669.412488160833 192.664732997935 89.3201882312675 381.334966293852 310.435159535008 341.247652957411 2-hydroxy-3-(sulfooxy)butanedioic acid 4648.07704047585 5990.40801693893 5848.38830658645 4491.64527500575 3401.57115581196 4188.46037801057 1621.6370506092 2724.3190264525 4664.05577896505 4941.54116141289 4712.68991559691 4523.99339742487 D-Ribulose 5-phosphate 962.316479311231 897.012145697014 568.530904976643 1762.9020861427 2840.13020833958 3009.84606384092 122.395890590072 126.358798903115 344.296096305514 1139.10106524087 926.041735104103 747.091129492603 Dodecanedioic acid 77.2319600595892 66.4778323106097 77.3511225600713 73.8490534944287 71.0575203135186 76.627343645307 61.1696308540233 33.5437892164176 68.837319299361 61.1262127420825 46.1526517428974 54.5995190838213 3-hydroxytridecanoic acid 9.55853979836843 7.4122107113976 10.0558673895182 10.8189236368556 8.32554220820825 28.3327378022701 6.87069022238532 6.92935752649475 8.5428933713283 6.95904350404837 8.59966474030377 7.37945824459024 Butyrylcarnitine 299.582649609973 339.35506393812 345.924042559775 322.303794543688 355.822497643407 300.082340261536 320.242146588344 212.024175040724 354.335490506532 348.654230725784 369.495833315032 368.063956071864 Cyclobrassinone 18.4172143527036 9.9371123050443 17.3038896500513 12.4089698781691 6.96994260383859 10.4668558180442 8.40842939504472 12.9601119648315 31.2166466946553 19.8994358976234 12.3568226640501 23.4069648853334 Casimiroin 67.2302865753707 53.5387174123824 30.5890287917587 72.1233793488737 58.2206361942261 89.7389263100104 48.5263340980646 14.2896938164909 41.1779722598144 109.753472798542 108.559234215708 94.6028815037503 ?Protocatechuic acid 3-O-sulfate 40.9980375822845 32.2661151228565 29.8375158632191 189.185105763209 62.0163565956758 81.4756021560519 16.4590271716547 5.43777198011159 86.6247269102363 80.2756837333904 102.110414158615 217.359819686531 3-Hydroxy-carbofuran 47.6209987782552 31.5884345276133 31.7259589328045 38.2018417698643 39.2755822848628 45.2369523968321 41.6965627024569 22.6801570116316 45.6381238874507 26.4576808421355 25.1240192935973 25.6963495560525 Trimetaphosphoric acid 3.05858846917602 3.41663022031645 3.48802884601609 2.93430469579675 2.73103641261557 2.89935683475732 3.25610669822563 2428.83235178017 3.1661824321643 3.30537511702665 2.8978687778267 3.33125448132457 Propyl 1-(propylsulfinyl)propyl disulfide 152.866053591978 184.727262244398 206.646984901536 181.346588321774 142.681996470641 163.515272559628 166.494645281334 279.337674474625 149.970913324132 153.646358392552 161.984187221572 168.120467034954 D-glycero-L-galacto-Octulose 85.5716562039037 77.4368580454703 34.0922746939879 248.5410584754 471.078861884531 482.875534687369 14.8173992680383 19.7975308500052 55.7941598570622 146.067842151057 130.465420356439 173.710489042961 3-(3.4.5-Trimethoxyphenyl)propanoic acid 99.8857363533206 118.419850243701 123.335609607043 105.460630793273 90.6354297374957 101.970103139216 99.414558566627 59.7992897934676 95.3537608383783 93.9143591412076 81.5809890115178 87.4814014352697 Thymidine 12.2789507078243 15.5889512786875 16.9966913361192 19.5226196652233 12.4556345164829 31.0635501376302 3.100578989641 1.60408829318728 23.6106815448165 8.6632422598108 13.5938970864382 6.03186496308679 Pentadecanoic acid 43.1655346685976 47.8577825279398 66.8321983272728 58.0684922680621 48.1308331676137 58.5887197316263 28.9501466144036 34.3507444592474 37.9821073906291 35.5301334329288 39.6671561928504 39.4875437046994 Cytidine 547.462066900158 683.372189272954 737.828794750227 562.435115259356 506.692559021074 534.757035116509 563.695284698351 348.990290130444 549.686579579288 543.479170729776 476.491813835649 557.343249359623 "N-Undecanoylglycine" 4671.4350306304 1922.14614027204 581.053497152459 2767.21387506912 3488.4188837914 3061.45665979852 4880.51052138137 1790.95301135459 577.87301458259 3569.32262533791 3229.53809075119 3181.55620553407 Fucose 1-phosphate 9.73718530664404 10.711502873227 10.9353452369041 9.19936052577535 8.68474684863157 9.08979522610935 10.2082443824861 339.207570069598 9.92632214561036 16.3337856006017 9.47946860874224 13.3158308990002 Uridine 1079.32053689308 1006.64447052861 427.020581846952 1458.29969296055 1139.14985252707 1794.0025035798 330.553194030933 21.6715916825826 920.350796321068 1527.49902329533 2277.78668808496 2889.09972891695 1.11-Undecanedicarboxylic acid 139.881331671348 67.7069134442249 53.4230995255987 97.5157277214981 121.461026334462 101.84294001027 172.615070509562 46.9350002891835 45.5458949761324 91.4903404293903 69.0594857487614 99.147975045093 S-3-oxodecanoyl cysteamine 2.16489248043369 2.45917007806728 2.42407645389323 5.23031609992615 4.46045878089862 18.1660326392327 3.88924713563927 1.20264309926818 2.02380795283788 39.5949253033456 56.637065939155 19.0197037266551 Histidylproline diketopiperazine 8.71853597123878 23.825462046507 11.9372052084607 27.3992477408452 9.14865971939683 22.5091478634736 12.9468083910075 12.6161274201766 8.53193384929103 10.9952016124683 27.2490633274602 55.7041503978645 Acetyldihydrolipoamide 139.454512915841 130.045954542717 154.141259766644 309.319952998378 194.287144948526 207.466428983357 298.830979978523 172.694637495837 158.840547890864 202.905378234709 239.154799148609 88.3519172382504 2.4-Dibromophenol 14.5909313719677 18.4325669778368 18.2534039372376 14.0791189235594 12.6321205593015 13.6775717319252 13.6868882849213 112.974229194145 14.2359877723168 15.3399134857473 13.1115387874268 15.0292602284611 4-Chloro-5-sulfamoylanthranilic acid 13491.1616990037 9122.79351720122 10668.5262869612 7719.50573628751 7770.07093987247 7632.64664068985 7484.20696949095 4814.89251191152 21202.4463296224 8309.76091925658 6260.37667666618 8320.86118993346 gamma-Glutamylcysteine 23.6625796414621 16.4515091482792 7.47565844331398 91.2077218118927 41.7016730257291 44.2209572106232 13.1423526947079 7.77269571648684 39.7053142002921 58.0073266524099 57.2719542272841 60.5656637088592 Gemfibrozil 29.3119803498798 40.8803222560292 39.7722862230927 25.9240259519029 29.080058316078 31.8331582154393 33.7310681198748 20.2438219676791 33.0419895607742 32.3174656043251 27.3033633967113 27.3748983881267 Uracil mustard 36.2961099903418 29.9137460825506 20.756028895266 43.7311433955415 30.0117844312851 45.5668895993525 26.394916209342 5.60489398257573 30.7024201163998 46.5762039525476 45.820506856004 58.9336371733701 7Z.10Z-Hexadecadienoic acid 32.2639506337762 29.6214398333981 12.5129669686392 84.3249780624116 59.0545035423243 50.0435700304245 10.3781028550931 3.90446436105763 24.3548695338657 36.6744464097046 48.705997076423 41.9837781689485 Neopterin 58.202448623046 51.248805762599 79.1353507181938 35.4987236594681 37.2056984347737 35.5498336589554 37.812245709317 23.6830542592471 40.7409523931115 40.5205826591469 33.1894406228219 32.0271879229655 Palmitoleic acid 647.732718759647 663.233624280036 598.624257335104 814.395850691184 608.650957609105 554.10675977562 465.461092820508 329.010778494942 1011.07877820653 1069.20315924554 1492.7740435516 1490.84153155056 Ethyl tetradecanoate 1200.47502029321 1067.09044007119 981.718218339884 1160.2119140703 1081.645375745 1189.50432920987 922.565542792158 520.066733490526 990.909260750448 838.506549198001 858.669282530288 1077.53510846589 N-Lauroylglycine 55.7370129571089 22.7465580436311 7.61130698894856 34.5054867728624 38.6908491940851 45.6769624829204 52.6049385178428 26.2883459683484 5.64212925646461 42.5673378667619 32.6614027822275 39.5740678294491 Tetradecanedioic acid 32.3960502799645 35.4854358796624 32.8945440398683 40.5458275954048 31.8316359723943 35.539259449484 27.6260427588403 19.8056408802359 23.1635871628643 32.1300462094406 30.138871447709 28.7913942610533 3-hydroxypentadecanoic acid 8.09699340834798 7.33695175954754 4.55811121914983 16.8233741367212 15.4647938757449 32.3945212496277 9.83977501474377 5.23652850921904 12.7154955208817 23.6342068013558 31.1100309894528 38.5518938007565 Glycerol tripropanoate 12.1109838570876 41.0034508213105 9.46616362045578 35.4378632703919 12.673884488118 50.4086114222192 10.3674843045855 7.75617162729649 8.90933581686302 30.9271423002621 29.9177356568464 43.2336942733383 Phaseolic acid 16.0083965829112 64.2975301172955 20.9939072683517 55.0212758924123 18.164250629365 54.4627556694879 25.2663835980987 26.9583881417612 14.348698785349 24.818182316213 116.883212484814 125.012683149691 12-Oxo-2.3-dinor-10.15-phytodienoic acid 154.35862923199 183.745541905195 177.682690950992 133.829964134322 118.656739881123 138.924915130164 110.590949718311 103.445901896774 163.258962270833 116.612259129798 144.017304035916 116.072984725516 Inosine 870.516361547471 358.753495527133 257.127828826945 2161.37571488514 3120.73561364553 3719.92644600083 195.349788321788 68.8340431592287 523.490524470356 657.036190661302 967.733894040187 888.141135846796 3-Oxohexadecanoic acid 152.09817519498 203.894579290571 147.735172356164 103.8779919999 154.041838610424 128.046940536671 121.469950870669 75.1969817098909 133.283187547 141.072737808743 92.0815271189642 122.348384237221 Heptadecanoic acid 18.7082876288439 50.0999512189134 11.3859691112525 58.5734677136586 14.4193130781558 34.9755221561711 24.4364920975256 18.1114953396265 13.7499820487325 19.6338739712979 30.917415938062 33.2668304323044 Tridecanoylglycine 196.439398980182 78.5135431058784 19.8398023385573 122.820487164387 148.594855143728 147.140942516239 187.964903949043 96.5599107426678 20.7124033600426 184.904273568804 154.814415914107 156.015476647149 Fukiic acid 36.9793266388958 81.3153852188713 37.833690691318 65.8206227831701 35.715474307555 79.5259843012223 38.5294733795669 36.4336825043747 28.983052446818 51.7957384186255 103.135356674809 101.446741395839 6-Hydroxyhexadecanoic acid 357.351843834454 263.07042259103 227.482518256932 668.805939218431 692.594122362053 818.731481747399 397.247624790441 145.283319707569 576.332901935302 903.564946841118 1023.84870258193 1260.13122905122 L-Thyronine 21.2748363583878 21.6828489008265 8.91127775262628 47.9808053330699 36.0058571521554 41.7966621451311 28.3986298732459 4.73842350866987 28.5333780539086 41.0341605960285 31.6341721723547 33.0009697516266 Heptanoylcarnitine 58.1230162338085 6.89234530508761 1.54981252851356 15.4624651158662 36.8235634494794 26.8372904906171 42.8474760655768 14.6089329246013 1.77536528382008 22.5020894196134 16.6375433431748 22.1373061391732 Ribose-1-arsenate 195.245367643994 281.835651807579 228.114624263014 466.169523162708 315.455686390239 235.104848701746 417.607336575133 107.336251182547 166.250728737784 122.76541401451 187.441881605228 523.469709125798 Cyclandelate 54.7210285429872 17.1507345442475 29.5956342056103 21.0817176649808 86.2189903088055 41.1281353287894 42.3210316704612 9.78525761276357 22.974687687548 125.670905736576 55.7953367039513 20.4053078309878 Fenitrothion 1.21756211007967 8.09268704949053 1.41962078903507 2.59032001434992 1.0331177354797 3.26223407457402 1.1170167665758 0.708767510433834 1.19749687989109 28.5388167071307 22.7246774462589 21.4760013768891 DOPA sulfate 239.002806832372 229.256615575845 199.350578863951 304.306711842562 138.580915634227 183.329249311204 84.4451406854567 28.4539014008137 173.324493804563 224.797537002215 204.988611864876 249.987447312481 Pantetheine 64.5589928158613 153.509128451073 34.4364723979425 22.1658851414453 108.215394601273 248.879630362192 132.368395323689 107.871879737084 93.5341570525837 57.5142270290233 36.4177780881212 36.1032202597503 Dibutyl phthalate 128.703709301807 155.058231191354 141.735969654163 176.819395260702 135.946814152705 177.06442362465 151.605972614269 89.9190241335033 169.89766312424 218.065543312754 211.972732738472 217.546406615447 Linolenate 109.854045323058 97.0844623197983 86.2656469513901 162.129905443692 79.8670222873382 56.6656180240489 54.1541183889318 32.2875811460473 91.4938589075831 42.111349437885 63.9651473913375 76.7058450488647 Cidofovir 35.7931051275207 58.3080562628694 15.9194276050558 84.6261558134682 45.7339784208293 34.8919622634672 43.9495847016844 17.0317066914208 86.6570355058043 141.759000754554 136.495076301718 82.8068735339247 Linoelaidic acid 348.859735535505 370.604998537595 378.28544949115 547.44178601112 384.013206079903 458.266800956783 342.651640352795 227.767482825012 610.991699603074 371.473956694207 574.735762770902 447.364450964932 Oleic acid 1199.3757445136 1513.21796752381 1124.00251955433 2811.18715068484 1620.75164476299 1748.42575045114 1165.43501671364 561.694090545958 1974.52852270951 1696.0829626197 2613.08067102827 2779.34509483848 8-Hydroxy-deoxyguanosine 81.0345618254643 43.4434020227485 36.5578077090056 84.9885821978496 76.1906540841473 139.777464250182 36.4886082525617 14.4830618362476 133.646884026348 75.1638997756478 153.322869572741 71.9994961662065 Xanthosine 12.5967984178158 16.0890515263436 32.1349086836084 15.2299850791104 88.9795324845059 82.9470368312188 3.33787266545675 0.44684426686817 5.70567982636245 31.2386861452236 91.6100762742238 4.4724528789019 Stearic acid 4316.49251836235 4287.81148744795 4539.97889944133 4472.05558254717 3935.17783699034 4481.16007479096 3436.02815352713 2060.97852274472 4431.11540148819 3502.16774753429 3245.19681674167 3419.08616292636 Myristoylglycine 3.04257931756013 3.97515437460102 1.89920633759355 4.56594508276684 7.27801542227023 8.73247477159665 8.13913497666151 3.11630686824491 5.16930830817978 34.8529728430363 41.0563698225564 19.7802339151932 Orotidine 4.20189064782713 4.57933415223084 4.421557009932 18.9130181629866 25.1831198951327 19.3645123285613 4.12756374221786 5.32496226694745 9.06476994487331 55.2004883702384 37.8903052701385 39.1317892336169 Epicatechin 38.0829867816323 36.5661610586415 39.5017910507892 33.6431040506442 27.336186567813 34.4949990092211 39.6483890173034 24.0028989332023 37.99696509496 46.249096912267 39.143579266479 42.7068440051591 Androstanediol 25.5572984052707 27.4223621050357 25.4485996224284 27.8093357757018 14.7962218617318 11.4977350983148 9.28125366474613 3.4862707818314 11.5164683024624 0.458467895906352 0.484135151493506 1.18558308164573 Myrsinone 1866.43325544029 2527.11185318714 2658.86695466022 3202.97241271683 4433.38868206021 3550.38080260344 2049.65253707197 1462.20302989357 1462.46735162197 2205.57683855265 1943.62758380018 2248.54906841717 13-HOTE 1.9604246355975 4.31253619670676 5.15528962876909 5.30961467831817 1.31936108609473 3.44040758301196 1.75477710071795 0.847828948061089 5.19427063109783 11.4795376655348 8.28422950778942 18.3659933212762 Tanacetol B 20.5804723482993 20.4461866128645 17.2488808395909 28.7444154200994 27.2892759301668 26.2600290510909 22.7772252720071 16.3381338184576 24.029550598271 45.9069002128678 47.3226272322224 40.2049080030998 12.13-EpOME 65.6612088322468 111.193620572919 283.967230495632 49.217022013732 68.9010511296956 76.4667277680384 53.8512434959686 31.4911443288238 97.8791450275021 64.8173125173451 65.2865386609829 60.1502362715696 Nonadecenoic acid 37.7116863555838 46.8939985248615 26.35763900326 98.6502326078741 53.2502873020558 60.43899912611 24.7673966200223 12.3830110794089 49.363185973618 38.5504919030425 54.1725429786338 64.4148354745868 5'-Methylthioadenosine 269.832347281623 338.277547131406 262.125163484156 145.287575418634 119.384468429545 150.331628976492 126.452820203348 1.94198764127374 114.259427876706 119.969653497272 79.6419750928666 155.362466040467 Artemether 127.103763046115 41.8960016259137 80.7177027016979 55.6049595908203 124.715203941332 75.1496243262857 123.658188600737 29.5277333383363 63.2028855705323 76.9892569673719 40.3320486897016 75.1866604745513 Ricinoleic acid 85.9117279319852 46.5062706548009 41.3226588947412 123.381755731549 167.466974366664 173.121772868642 117.687653608078 28.0970211095703 137.931865958858 226.872809337587 246.692803729373 255.333489957009 Methyl stearate 22.1144308328815 19.3052982650844 19.6701345067698 27.4279134072699 20.7518110604282 25.6601562690373 14.7237877196538 6.6967053036474 26.183481123197 17.9126668640784 16.9876213812287 21.3426646418126 Tretinoin 227.628747285525 260.009835111616 245.954353156379 231.895120620819 404.934017385417 214.070634248211 285.817684904846 163.385131410176 262.870809531232 289.927944398237 265.412498515373 271.276519236301 MG(0:0/14:1(9Z)/0:0) 11.7378452438725 16.3669882772425 3.69109472773554 29.5222310697543 3.25481132580142 18.3149098286862 1.75243031143261 3.49006476465646 3.88759475030626 10.7461322872982 6.48134940348131 6.15914872111055 2-Hydroxystearic acid 90.1268847462751 84.5603545272365 79.3875898985909 76.1315474919159 86.1007518438764 94.3828621971927 68.7324706035208 42.4432319498 86.7204076681005 138.242649695663 125.260871438743 148.455055290736 Eicosapentaenoic acid 1006.44201736515 1014.26803381338 896.458175040282 412.108200307747 406.78206638575 226.347181052393 524.701034246064 264.098530499133 735.239229588238 17.1524322052544 20.6738469984549 35.9593186513181 N-Acetylaspartylglutamic acid 511.987031165619 427.619895967556 155.748180376045 945.317073230118 687.504561689858 638.971041238236 258.176801899255 17.396607538429 723.80511870239 203.020169111049 1041.32601995441 1616.14642032563 Arachidonic acid 2066.46390684459 2308.02550576137 2487.62785533704 2392.25537126689 1263.35380023298 809.309903268191 1447.78926074393 711.406803234459 1924.23487070518 72.8832612316503 93.1800877394554 154.598484375351 Fenoldopam 57.226657290143 73.7512553879801 80.5553169034463 63.5126116014924 55.2221940736554 55.879347674918 58.9772645438353 31.891925475472 63.3611836312384 64.7727368326976 53.8684863955998 59.9239423131393 5.8.11-Eicosatrienoic acid 114.35824830311 160.668792406368 149.66489830418 277.345963681086 104.591442144304 113.093206856952 55.1848419175641 16.6253352814782 74.3992768465948 3.04353368375202 2.0965386860661 19.3721207391252 Glutathione 4106.42338749112 3975.17124857612 1686.67392368332 8849.2391652583 6966.90098049221 4163.7907016163 2816.30641343586 94.5950296363887 3567.37384191536 6532.50096321114 6307.73654341934 8916.08395896387 Eicosadienoic acid 74.5442007796084 89.4904326253862 50.8341026108191 196.783573160747 118.35463089436 118.065538825123 27.4727188932925 13.2140584210598 56.1908212553216 23.5470435014022 22.8357652025677 40.8372113012781 N-Acetylneuraminic acid 574.083401444727 413.676607358982 244.657730195569 3682.08997269664 2138.53782032895 1173.49463406762 412.297948830766 75.787467509706 680.420512784876 2585.90057335601 1392.66486859308 4694.08537814049 11Z-Eicosenoic acid 216.019349808603 191.291544164733 166.467259769885 649.241156896515 436.003398701339 400.644945902744 170.205125692709 78.7803023094385 440.33087584866 396.09871619983 488.181330150836 705.398593218725 N-Undecylbenzenesulfonic acid 2184.11268567004 2405.75589155627 1916.47534785811 8679.98424259489 3360.54822335492 5041.52094637636 2844.11651475661 1267.90392411723 1361.38977300419 1780.56918759401 2461.7875586991 1485.31638885792 Arachidic acid 78.9962495642362 114.060325966146 111.322003403472 133.638024531366 119.271882745433 135.496471901214 80.6680513996886 46.4829354078737 104.938072536688 111.198457547832 118.330744352609 131.868322992386 (9S.10S)-9.10-dihydroxyoctadecanoate 8.37123742474296 10.6310794024766 8.90740351303595 19.5506435299518 11.438966431197 15.8196247617689 9.61234948247727 9.77345324588617 14.0969554543652 12.3281169640942 14.2423348142898 17.5086390085255 15-HETE 164.91093689972 140.597416903233 156.909814908769 84.0955520036517 73.5985585818945 39.7577605376515 1.3043653946573 1.68895358345662 12.0497487554551 3.26472248116552 15.4865520949591 32.2193417319002 Beta-Citryl-L-glutamic acid 375.635947111661 248.618693011041 136.118015712899 1211.47210329123 1167.76858314545 1333.2063102017 357.378283154335 105.33252410698 1312.15066333196 1551.32749194682 889.768045615681 1844.73001083412 15(S)-Hydroxyeicosatrienoic acid 38.8759587305844 34.1219141309842 32.929623256849 30.4092107859609 14.6202786577373 14.1415841348302 4.23021834889941 1.05422177274571 13.5891788237863 17.3718232900941 34.2431164548025 36.6856735790347 Cytidine monophosphate 75.1646710315013 30.1467603522259 20.223434110409 195.927109862487 83.3155846494972 98.6494857600121 53.1569927398665 19.2423921516507 141.74866380662 92.8994715064111 128.534050098188 157.726067973149 Uridine 5'-monophosphate 145.311061664515 27.6894834804301 14.7688500049225 2107.04585027745 1399.39641486704 1099.22351814608 226.128470322337 56.0796174717663 393.028227357712 2619.43469466846 1580.39383160593 3310.58231514847 4-Dodecylbenzenesulfonic Acid 3269.85301237273 4266.30211814022 4371.53369449577 8088.87301899756 4620.85708616934 7837.01133826627 3393.35855273519 2158.86200268956 3219.26098503085 3334.45224508185 3399.69762488499 3157.18547551304 Docosahexaenoic acid 2206.7107333437 2840.84717851317 1967.35216325018 3229.49417932403 2243.56622228142 1893.0791745621 1380.81056358508 703.860088806441 2550.92672660425 144.626465674257 153.233414279151 726.351987056307 Avocadene 1-acetate 26.1960747252272 26.6006794353726 7.92597840628264 40.8536471522081 20.0684601227543 44.6948423736262 34.7036158767148 2.84419846620261 4.32206854629959 26.4982733093352 14.9537483871179 60.6028098273964 (9S.10E.12S.13S)-9.12.13-Trihydroxy-10-octadecenoic acid 15.3038527541051 17.2761989400564 20.0664638862929 16.072839825124 20.2229763932179 24.9894232066209 18.953750128173 8.14322054229123 15.7693324282303 15.5686698749583 415.913754080262 21.1043661235101 Docosapentaenoic acid 659.420355649368 766.847810451195 681.629515384307 821.20944265893 540.327608401081 453.946318232748 537.485567868518 229.800681710568 825.576494205597 65.5311277953121 65.2878406879952 285.089769073228 Adrenic acid 78.367777580948 89.1253537425684 71.4862470412313 153.947519276646 101.097409974673 85.9130626494973 58.1397249936875 22.5212345583817 75.3421715693838 9.0049077151087 9.25439037808371 40.3664561883758 Docosatrienoic acid 39.2346005121257 35.9676632215938 23.4141272523919 111.208138213698 68.3056856688023 54.4524218960546 11.0731075008402 3.8508889330662 17.5576098988155 5.40830591018047 8.92716978640625 18.7610919134417 Docosadienoate 25.4270551123121 19.830432680043 13.6446361077402 78.4690444001096 56.3203591926012 48.6441390206348 16.258031178217 4.2913386352322 34.302461698915 38.3740074076095 49.113082257022 86.0463621214693 Erucic acid 169.773901116186 153.361252729682 171.596619123523 183.310404193999 217.234766336478 214.522935129173 123.069806789231 49.7202604263858 117.21784321812 153.307944213363 183.459699086757 349.847339836908 Canrenone 3005.94597314054 3385.85263501475 3177.14100451469 5819.03193652803 3991.4052607092 6510.4786137838 2527.37023198861 1574.93747312902 2409.64313867898 2420.88261921046 1853.97536066956 1950.73086154981 Behenic acid 45.832985057467 41.6122861190018 39.8853034724632 19.9957000471213 41.1066787318067 42.9260921352496 47.1049102463545 14.7781306913251 21.1387080358553 23.2338759097139 30.5810111542326 43.6291259778753 Ginkgoic acid 144.49038980808 119.540525303369 78.4971897995276 74.4453575396865 42.9669997585342 40.091064472315 13.691739248853 2.1353802922225 32.188221880157 15.8582197316197 63.0967092309082 81.6302529022066 Adenosine monophosphate 267.640512205619 40.5241040000906 25.5592786577145 3026.40993105349 1716.5812977828 886.828326219156 373.444509618339 61.4522253927966 409.2894068208 2268.87619027543 1018.04284754808 4359.25186419951 Inosinic acid 33.8999151419226 13.3215752921447 1.51988729029979 453.943947859442 229.923072293618 94.264677242734 58.0562740512571 2.69334642777895 95.5376445805828 244.542075635235 274.650516884248 366.492980659338 Glycerolipid 50.0977821335912 52.6304281905662 57.2705767213838 69.1885656299716 73.0554801331658 79.555626669423 50.8951149792326 24.3172805546432 66.7736301720413 49.5836660608324 51.6261486980884 45.2128112184463 Prostaglandin E2 843.576721118778 823.961618220144 467.234739412135 162.056049347448 86.2148431000945 297.006013740133 5.9290373143097 2.41914400680262 4.38197425620672 4.16091042186245 3.72117748660026 5.99232309298324 Glycerol-2-linoleneate 62.4712350977618 59.3152185086301 63.1762145719007 66.336268277092 63.5970660992479 72.7901646453228 72.4954427515693 40.7079496543867 69.3867293284191 67.8358828083965 61.0579507915763 54.2952053544236 Prostaglandin E1 70.4118053738257 56.2071129740844 39.6453447270249 13.7855129820172 8.31937137693786 24.9393059714513 1.25967637535081 0.779252612645911 1.29477010922889 1.35341829699827 1.1556504460325 1.53291550045752 (+)-Chebulic acid 124.482888189919 151.92183331674 142.670233686621 157.472475279544 103.556807847523 140.84983105996 133.165091885694 231.44172158236 121.458720063913 141.680216622843 126.750132744326 142.30091205329 Guanosine monophosphate 320.01949696975 22.5219442972808 13.0600962701817 1019.31259291871 1011.40152602409 899.952020492812 346.879367640218 92.519737902868 380.285398390093 1262.40888789397 1041.17171396102 1181.48375239343 Xanthylic acid 91.8043679897866 59.5664016102816 21.1760835972025 91.6097070560521 72.9084176824212 120.247756823228 63.6895147422909 4.82092690360962 88.7166563321293 103.313508461387 123.39373966393 75.6863929752045 Phosphoribosyl formamidocarboxamide 26.4689372544725 10.331867325229 4.37082346611989 63.6171403234648 129.437451155724 159.483468555176 3.817023131612 0.666741652639102 17.2272274357091 28.1763048961468 35.8675684654974 46.5410452818872 Nervonic acid 95.9659086486618 45.4974449636443 34.3467629785636 3.30152896185548 121.047895658851 105.363833881224 193.355548900721 19.5630613140962 12.9964865946668 54.1739213387541 121.406406705954 197.714904813432 Tetracosanoic acid 109.375649426889 109.204508434673 117.764958804441 54.868584729653 53.1747206196681 109.811535462341 110.316062603489 79.1712121656877 73.7076000058904 46.988804692029 62.7132184612106 88.1049378547267 Pamoic acid 9.86639403593362 1.35262998566388 1.40223749094365 1.22019720101887 22.44856451513 1.30546972774477 13.0362733769214 0.590737496244578 1.0637080112767 0.979108620796191 33.6093554463434 0.967059208839253 Dodecanedioylcarnitine 1.74755271631874 5.98654859033199 1.65940749379889 42.2791618963794 3.92370726197746 15.0491813425699 7.60316906583479 12.5618975770435 1.38522956876764 4.94785907475898 5.27040763710732 4.97402847916303 Succinylaminoimidazole carboxamide riboside 119.430646579227 145.617134103489 172.285692321844 111.881363382236 91.666217976587 106.332394533774 115.70555235456 62.0141605247674 121.848383648364 122.859900378492 99.4026830205606 92.7848132185283 Bisnorcholic acid 102.519129940522 105.51787727591 128.956000998494 99.4578623853748 116.312349155361 112.567951284345 73.6356386190434 54.7351168840355 107.261147060868 79.3433580108818 66.5456941099174 65.2406278473654 Celecoxib 325.77103604582 25.0559172056228 15.5125831900682 1026.05161028975 1016.93341539347 906.311035886459 348.940201471683 94.5406656873762 390.935695448396 1264.86285790877 1050.04850851289 1184.46977927209 dCDP 230.188640281689 232.606578684495 49.1566934421537 171.736379045548 137.254561163501 183.639182064271 430.697469210987 3.3030848119635 169.94215856281 365.839039629789 220.77119718305 179.093606245729 dUDP 9.08644625461534 1.41898097543605 1.15511688379944 12.5429556101246 24.3978768286207 26.5159742296669 1.17117089803886 0.855773302320129 2.89367385212128 1.74681712150555 6.92811253319496 4.27647462087225 3-Hydroxy-1-phenyl-1-eicosanone 0.906156221885946 1.11282355286882 1.09317674342333 2.68857641735046 1.58956395081198 1.91753902673796 3.211903046259 0.653315963728286 1.54680680530888 8.95289113276292 18.7410224728066 9.46530939272236 N-Stearoyltaurine 17.3941094010392 13.7360364022664 13.09250583915 10.1355256779685 7.9250317267938 7.55521264320449 42.572478192526 27.0991270624405 70.8462651235105 27.2175978711877 22.4815732563505 19.8476564852591 3-Hydroxy-10'-apo-b.y-carotenal 45.2565801071679 37.0500006413069 33.712417539902 73.4087745923087 50.3811918591171 14.9116849517641 5.68704964634487 6.53573440855481 17.282946195269 7.80472228803063 12.6447672494561 13.0441691907964 Ximenic acid 53.3259937409361 57.8393486235712 21.4689066561274 14.5910426333426 4.24273862962708 93.5799447224201 228.177956481423 101.06917950946 18.4017373052609 3.65985040394966 24.1510641592504 135.162564305159 Prostaglandin E2 ethanolamide 2.18869903852632 1.51539653806217 1.39449840680554 9.94270467477936 7.40189035682312 4.29639878310307 3.38562706396003 0.66684569956667 9.08379651939592 15.7829167720836 17.0261922265153 20.8167780221801 L-Palmitoylcarnitine 211.587565805973 229.667039382492 89.2761392233051 20.4449880900024 55.0622887908558 27.3469981280641 300.816070921886 221.377392494192 633.355682510845 11.2826709608129 60.6038483447252 21.5661074781127 Hexachlorophene 47.720847711011 51.5926834929383 47.7025705858315 45.4152974177826 37.6504861820175 53.6568976353589 46.1141315798792 24.882344267503 28.6200523949943 41.9764037431147 44.2233740319154 49.4339378178454 LysoPC(10:0/0:0) 1.8544783829957 2.26370595700327 2.15195097176427 1.8806896679983 2.15717328335663 1.78903884136469 31.9796188749374 24.7818230566866 37.9958576594706 20.0473923600922 21.1601303366961 7.51760060866765 Heptadecanoyl carnitine 70.2794867139291 84.8322855985731 84.3929109038879 61.9625524302452 39.3820077320843 59.7047239245832 34.2595974779095 31.4527919435186 53.2526832775595 46.2256069045263 32.3685238522326 41.2703966773407 CPA(18:2(9Z.12Z)/0:0) 3.86781572037342 4.70420629005696 4.65126699497901 3.43825994281751 3.69156481061844 3.66401714537302 3.45862988705997 2.52582848626476 4.13624658758546 4.17563313559091 56.9573172215473 3.37905631299651 2-Methylacetophenone 84.5842748576639 45.7579273080243 53.3404673960317 118.689738478605 115.060934638018 129.812708553413 56.6917903102494 28.4608622931101 46.3812472091487 82.0305243606753 65.2400203919345 80.5823595416543 1beta-Hydroxycholic acid 20.892808596953 23.2525756144261 19.0343375280994 28.7840106017057 8.82954614200167 5.4859360804271 1.92813718475045 6.02592312913842 4.27361931496482 0.789742146763668 1.19584483463085 0.916447084952618 LysoPE(14:0/0:0) 17081.660473638 21723.1538329378 20352.2834262743 15705.1842623116 14707.4710900904 15484.3261766958 16612.5515242842 10437.6630225718 17921.3103037811 16142.9867788826 12919.7240899053 16137.9394019375 Oleoylcarnitine 105.902720673277 96.6575476866486 37.2841827893284 101.764586837528 20.5303891021616 10.5584959279422 185.049946278619 93.5112423582833 359.184730549938 168.10763459406 135.731586677867 159.031892838091 ADP 3.47292353399244 4.02561232548266 3.89615908689393 12.6019155118166 3.26648356489251 3.386283721964 3.27395689409483 24.2630708857711 3.36217077468501 7.05437869367075 3.56539217021046 3.92810922220706 Stearoylcarnitine 254.275858822408 343.168879062053 189.816465791708 6.8210956206745 9.19776362925015 4.79131603827596 263.999159845597 139.4333599318 539.046363029987 4.99308145201047 7.13612636817577 3.82726841041172 Hexadecanedioic acid mono-L-carnitine ester 1.10974937708163 1.33069432255053 1.30557415354226 1.05915367850439 0.980409590662938 1.05741322417525 1.09175266666967 26.8930546712473 1.08282557050023 1.10949260299275 1.00237131515499 1.04288277511788 LysoPE(P-16:0/0:0) 439.932333294576 389.753326741048 251.37889818755 639.814430835146 890.178622974327 1041.43437725882 506.082958212917 39.8765460458166 657.966503945706 1358.24937194973 1147.69973034667 1488.12316552559 Guanosine diphosphate 23.4167001477284 22.970053467423 7.27404873733226 51.9226862126964 43.7119961308247 28.3281632721718 6.32919309652393 6.73143724210827 47.5646669133243 53.3214955682966 36.8092318712802 171.037331983734 Arnamiol 41.2375663396038 32.3289616618435 51.8855435323115 40.8364999845377 34.3663572114616 32.4745432656042 52.905544284108 5.02992873591141 43.2312067175313 22.4922828466704 25.5503050566587 26.830769741311 LysoPE(16:1(9Z)/0:0) 5.03090176111885 4.5460133219252 4.56059485536019 8.19210429766214 5.64626378963755 6.66008245013402 21.1230918180559 489.429402054885 31.1701745702076 31.089847225187 28.6440351187189 34.1924620441994 LysoPE(16:0/0:0) 159.256857222262 159.26387164345 93.8713915412221 220.609142600493 234.860661885902 310.571121120507 209.685323544448 131.354767511146 249.995272953271 417.696787729287 400.366265948499 440.117719705725 LysoPE(P-18:1(9Z)/0:0) 92.8505438830829 89.1839176710999 60.7474851147146 150.039625296035 163.867698578588 232.435672075492 113.270479248335 10.5790305298437 132.33929118501 330.90647462023 238.130701083299 301.071946613424 LysoPC(14:1(9Z)/0:0) 11.0827839111705 11.8375672970506 4.0351435336457 10.7893786114356 10.249114364472 14.2400682374124 14.0543286857114 6.47654819638131 16.8674087844328 23.8126991135547 21.2476607427204 22.3734049071132 LysoPE(P-18:0/0:0) 224.763354328124 176.806926089786 196.102332311303 438.265481206619 502.047506765921 603.841952352571 138.410551517357 29.4897659044625 181.797392487266 393.513047173971 309.164875776195 453.108631677383 Cholesterol sulfate 724.297283104703 853.420549880008 620.396904944025 862.081079070199 1128.41461707444 692.467656507146 655.601218074819 163.999331857801 856.511573499445 552.939232881844 431.828299697443 518.87202699814 LysoPC(14:0/0:0) 10.1211012428551 10.4486065061668 6.99972163284476 20.6341140724593 23.7997378449935 29.7139048519477 10.5486847160765 6.25374130368963 12.4188030384174 21.6731783280264 21.7150276747087 24.6965153855695 LysoPE(18:2(9Z.12Z)/0:0) 31.4560542528078 31.5813546067478 21.3136394298469 42.4821304195792 35.8777817914831 58.2725386980221 37.7027580686001 48.0596347951415 46.7509938457167 57.5194913490762 123.599127677376 61.1130593446144 LysoPE(18:1(9Z)/0:0) 97.5731885635541 120.005613533784 102.183362721176 103.008432692254 96.1174157299042 113.402636082814 119.223642246514 1582.51435839051 177.651429760186 168.367924118646 161.648943343693 201.11818195826 LysoPC(P-16:0/0:0) 126.152890527103 104.469717162779 13.6099005816718 113.810553451238 136.76723920088 190.248296771435 146.359677226492 78.6750982307275 131.584210605173 175.303473321046 198.94793946778 153.987286974092 LysoPE(18:0/0:0) 926.594637292427 757.081420790954 355.682755113482 1503.35371544733 1350.96865867738 1873.23107530765 607.059962903152 757.877600578912 907.597377582782 1580.46311538398 1678.37910526804 1572.60710370821 Ananasic acid 5.25662326271877 4.57740162393061 1.38726867075262 7.32870200415326 1.11365592456757 0.898912340971055 11.7606711172818 4.49411991864182 26.3592729430149 11.1115435989793 7.79708009061694 9.51937292420145 LysoPE(20:5(5Z.8Z.11Z.14Z.17Z)/0:0) 2.0122021394303 2.66393278797086 4.86903505194725 3.66119194233542 2.42616426914169 2.3881870808258 24.5935937444663 834.702489518067 27.519531988158 25.3669473646109 23.2305791159196 19.5993312315325 LysoPE(20:1(11Z)/0:0) 898.319925066394 729.416126040736 305.336964655415 1520.01952106651 1375.3692424533 1729.15291120665 671.166047922414 488.719811531084 1063.3779708978 1437.91626485723 1339.79592039081 1225.42880529083 LysoPE(22:6(4Z.7Z.10Z.13Z.16Z.19Z)/0:0) 86.1230743967857 99.1173184211605 71.6366372684925 133.064136500685 104.88812436276 129.556152013368 106.681318023086 2205.85899347181 110.729075591745 130.833679297546 121.574506212376 108.71124070824 LysoPE(22:4(7Z.10Z.13Z.16Z)/0:0) 21.805904379248 25.8249145171249 21.8049725184962 25.661808508552 24.2280854609497 30.3417251429002 23.1147989415132 414.801146355282 6.45944162541028 30.9883192771044 26.2399897036814 21.8403157200242 Uridine diphosphate glucose 34.7279351163313 8.07044804039645 7.78432291535252 368.821376827539 243.245311887913 191.299342953178 5.90221153099855 7.37754205241931 6.335179074487 236.693349288482 228.266284342471 329.942026819758 UDP-N-acetyl-alpha-D-galactosamine 57.8723104129843 38.3487033345263 9.56954586700041 710.749963408515 512.436432114022 587.145054672046 8.191188107469 8.46004032741735 62.8096010151456 555.135631121107 442.637429820767 533.610825063683 Oxidized glutathione 13.2918345422691 17.5653458009843 98.3485637986535 28.1056214165312 160.287552662277 44.9754940061505 9.89000816853303 0.564959347250972 14.3705678789357 22.264496064911 16.3928341914606 27.6795264984471 Flavin adenine dinucleotide 11.6802297867546 8.82735437667845 5.10011986367574 32.2251185278138 38.7178367848278 35.0542095371512 22.159431027964 1.096944502742 22.8844077877648 59.5180336241474 43.9762642811392 59.7289230587129 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name RT [min] Molecular Weight HMDB ID Formula Monoisotopic_Mass Delta(ppm) Oxalic acid 0.022 89.99422 HMDB0002329 C2H2O4 89.99530855 12 L-Lactic acid 1.35 90.03059 HMDB0000190 C3H6O3 90.03169406 12 Sulfate 0.932 97.96663 HMDB0001448 H2O4S 97.96737924 8 Phosphate 0.936 97.97581 HMDB0001429 H3O4P 97.9768951 11 Valeric acid 2.031 102.06705 HMDB0000892 C5H10O2 102.0680796 10 Piperidic acid 0.824 103.06243 HMDB0000112 C4H9NO2 103.0633285 9 Uracil 1.287 112.02636 HMDB0000300 C4H4N2O2 112.0272774 8 Cadmium 0.827 113.90318 HMDB0003638 Cd 113.9033581 2 Thiosulfate 12.745 113.94371 HMDB0000257 H2O3S2 113.9445353 7 Trifluoroacetic acid 0.757 113.99194 HMDB0014118 C2HF3O2 113.9928639 8 L-Proline 0.863 115.0627 HMDB0000162 C5H9NO2 115.0633285 5 Fumaric acid 1.366 116.01011 HMDB0000134 C4H4O4 116.0109586 7 Indole 1.995 117.05739 HMDB0000738 C8H7N 117.0578492 4 Methylmalonic acid 1.473 118.0258 HMDB0000202 C4H6O4 118.0266087 7 2-Hydroxyvaleric acid 2.152 118.06219 HMDB0001863 C5H10O3 118.0629942 7 Bovinocidin 11.631 119.02219 HMDB0034259 C3H5NO4 119.0218577 3 L-Threonine 0.817 119.05739 HMDB0000167 C4H9NO3 119.0582432 7 Benzoic acid 2.413 122.03602 HMDB0001870 C7H6O2 122.0367794 6 Taurine 0.825 125.01382 HMDB0000251 C2H7NO3S 125.0146638 7 2-Hydroxyethanesulfonate 0.971 125.99781 HMDB0003903 C2H6O4S 125.9986794 7 Ethylphosphate 0.929 126.00753 HMDB0012228 C2H7O4P 126.0081952 5 Thymine 1.546 126.04208 HMDB0000262 C5H6N2O2 126.0429274 7 Methylselenic acid 11.618 127.93544 HMDB0060489 CH4O2Se 127.9376512 17 Pyroglutamic acid 0.86 129.04185 HMDB0000267 C5H7NO3 129.0425931 6 2.2-dichloro-1.1-ethanediol 15.539 129.95756 HMDB0062193 C2H4Cl2O2 129.9588348 10 Itaconic acid 0.892 130.02581 HMDB0002092 C5H6O4 130.0266087 6 Ketoleucine 2.458 130.06229 HMDB0000695 C6H10O3 130.0629942 5 5-Aminolevulinic acid 0.82 131.05765 HMDB0001149 C5H9NO3 131.0582432 5 Creatine 0.831 131.06873 HMDB0000064 C4H9N3O2 131.0694765 6 L-Leucine 1.459 131.0939 HMDB0000687 C6H13NO2 131.0946287 6 1.1.1-Trichloroethane 0.927 131.93174 HMDB0041791 C2H3Cl3 131.9300332 13 Glutaric acid 1.73 132.04156 HMDB0000661 C5H8O4 132.0422587 5 Ureidopropionic acid 0.814 132.05271 HMDB0000026 C4H8N2O3 132.0534921 6 6-Hydroxyhexanoic acid 2.683 132.07793 HMDB0012843 C6H12O3 132.0786443 5 Thioproline 0.877 133.0192 HMDB0062164 C4H7NO2S 133.0197492 4 L-Aspartic acid 0.823 133.03672 HMDB0000191 C4H7NO4 133.0375077 6 Malic acid 0.874 134.02074 HMDB0000156 C4H6O5 134.0215233 6 Hypoxanthine 1.287 136.03779 HMDB0000157 C5H4N4O 136.0385108 5 1-Methylnicotinamide 15.547 137.06969 HMDB0000699 C7H9N2O 137.0714879 13 Salicylic acid 2.403 138.03106 HMDB0001895 C7H6O3 138.0316941 5 4-Nitrophenol 3.75 139.02627 HMDB0001232 C6H5NO3 139.026943 5 Kojic acid 11.648 142.02729 HMDB0032923 C6H6O4 142.0266087 5 2-Ethylhexanoic acid 15.565 144.11441 HMDB0031230 C8H16O2 144.1150298 4 4-Trimethylammoniobutanoic acid 6.99 145.10961 HMDB0001161 C7H15NO2 145.1102787 5 Oxoglutaric acid 0.878 146.02126 HMDB0000208 C5H6O5 146.0215233 2 Adipic acid 2.026 146.05731 HMDB0000448 C6H10O4 146.0579088 4 3-hydroxyheptanoic acid 3.401 146.09371 HMDB0061653 C7H14O3 146.0942943 4 L-Lysine 0.706 146.10492 HMDB0000182 C6H14N2O2 146.1055277 4 Ibervirin 11.652 147.01738 HMDB0034370 C5H9NS2 147.0176407 2 L-Glutamic acid 0.825 147.05248 HMDB0000148 C5H9NO4 147.0531578 5 L-2-Hydroxyglutaric acid 0.885 148.03651 HMDB0000694 C5H8O5 148.0371734 4 L-Methionine 1.293 149.05046 HMDB0000696 C5H11NO2S 149.0510493 4 Tartaric acid 8.77 150.01622 HMDB0000956 C4H6O6 150.0164379 1 D-Ribose 0.853 150.05248 HMDB0000283 C5H10O5 150.0528234 2 Guanine 0.865 151.0489 HMDB0000132 C5H5N5O 151.0494098 3 Xanthine 1.288 152.03283 HMDB0000292 C5H4N4O2 152.0334254 4 Mesalazine 4.582 153.04208 HMDB0014389 C7H7NO3 153.0425931 3 L-Histidine 0.801 155.06892 HMDB0000177 C6H9N3O2 155.0694765 4 Arecoline 3.126 155.09413 HMDB0030353 C8H13NO2 155.0946287 3 Pelargonic acid 6.62 158.1302 HMDB0000847 C9H18O2 158.1306798 3 Oxoadipic acid 11.63 160.03788 HMDB0000225 C6H8O5 160.0371734 4 Pimelic acid 2.353 160.07312 HMDB0000857 C7H12O4 160.0735589 3 Hydroxyoctanoic acid 3.718 160.1095 HMDB0000711 C8H16O3 160.1099444 3 3-Hydroxy-2-methylglutaric acid 1.543 162.05244 HMDB0029169 C6H10O5 162.0528234 8 4-Oxo-1-(3-pyridyl)-1-butanone 1.998 163.06329 HMDB0062406 C9H9NO2 163.0633285 0 L-Phenylalanine 1.734 165.07857 HMDB0000159 C9H11NO2 165.0789786 2 Terephthalic acid 2.388 166.02624 HMDB0002428 C8H6O4 166.0266087 2 3-Methylxanthine 8.769 166.04769 HMDB0001886 C6H6N4O2 166.0490755 8 D-Phenyllactic acid 2.907 166.06263 HMDB0000563 C9H10O3 166.0629942 2 Pyridoxal 5.334 167.05785 HMDB0001545 C8H9NO3 167.0582432 2 Uric Acid 1.289 168.02792 HMDB0000289 C5H4N4O3 168.02834 2 Phosphodimethylethanolamine 0.828 169.04994 HMDB0060244 C4H12NO4P 169.0503944 3 Homoarecoline 3.762 169.10994 HMDB0038321 C9H15NO2 169.1102787 2 Glyceraldehyde 3-phosphate 0.945 169.99838 HMDB0001112 C3H7O6P 169.9980245 2 Glycerol 3-phosphate 0.877 172.01481 HMDB0000126 C3H9O6P 172.0136745 3 Capric acid 15.561 172.14608 HMDB0000511 C10H20O2 172.1463299 1 Suberic acid 2.711 174.08896 HMDB0000893 C8H14O4 174.0892089 1 L-Arginine 0.764 174.11134 HMDB0000517 C6H14N4O2 174.1116757 2 3-Hydroxynonanoic acid 4.97 174.12532 HMDB0031513 C9H18O3 174.1255944 2 N-Acetyl-L-aspartic acid 0.882 175.04773 HMDB0000812 C6H9NO5 175.0480724 2 Pyrophosphate 0.935 177.94289 HMDB0000250 H4O7P2 177.9432255 2 Hippuric acid 2.41 179.05807 HMDB0000714 C9H9NO3 179.0582432 1 Caffeic acid 2.759 180.04196 HMDB0001964 C9H8O4 180.0422587 2 Hexose 0.797 180.06351 HMDB0000143 C6H12O6 180.0633881 1 L-Tyrosine 1.3 181.07368 HMDB0000158 C9H11NO3 181.0738932 1 Galactitol 0.814 182.07888 HMDB0000107 C6H14O6 182.0790382 1 Undecanoic acid 8.099 186.16176 HMDB0000947 C11H22O2 186.1619799 1 N-Heptanoylglycine 2.527 187.12073 HMDB0013010 C9H17NO3 187.1208434 1 Azelaic acid 3.159 188.10477 HMDB0000784 C9H16O4 188.104859 0 N-Acetyl-L-glutamic acid 0.888 189.06368 HMDB0001138 C7H11NO5 189.0637225 0 Oxalosuccinic acid 0.803 190.01189 HMDB0003974 C6H6O7 190.0113525 3 N-Acetyl-L-methionine 2.193 191.06154 HMDB0011745 C7H13NO3S 191.061614 0 2-Chloromaleylacetate 15.682 191.98243 HMDB0060347 C6H5ClO5 191.982551 1 Citric acid 0.893 192.02696 HMDB0000094 C6H8O7 192.0270026 0 Phenylacetylglycine 2.641 193.0738 HMDB0000821 C10H11NO3 193.0738932 0 D-Glucuronic acid 0.836 194.04254 HMDB0000127 C6H10O7 194.0426527 1 Gluconic acid 0.825 196.0583 HMDB0000625 C6H12O7 196.0583027 0 Acetylhistidine 0.821 197.08212 HMDB0032055 C8H11N3O3 197.0800412 11 3-Iodopropanoic acid 15.567 199.92994 HMDB0031252 C3H5IO2 199.9334228 17 (S)-9-Hydroxy-10-undecenoic acid 6.022 200.14122 HMDB0032662 C11H20O3 200.1412445 0 Dodecanoic acid 8.771 200.17758 HMDB0000638 C12H24O2 200.17763 0 3-Hydroxynonyl acetate 6.483 202.15693 HMDB0032443 C11H22O3 202.1568946 0 L-Acetylcarnitine 2.706 203.1158 HMDB0000201 C9H17NO4 203.115758 0 L-Tryptophan 1.977 204.0899 HMDB0000929 C11H12N2O2 204.0898776 0 Indolelactic acid 2.99 205.074 HMDB0000671 C11H11NO3 205.0738932 1 2-benzylheptan-1-ol 8.785 206.16712 HMDB0133179 C14H22O 206.1670653 0 Lead 15.69 207.98008 HMDB0004628 Pb 207.9766359 17 3-(4-hydroxy-3-methoxyphenyl)oxirane-2-carboxylic acid 2.604 210.05297 HMDB0125516 C10H10O5 210.0528234 1 2-Ethyl-1-hexanol sulfate 5.093 210.09273 HMDB0033373 C8H18O4S 210.0925798 1 Traumatin 6.478 212.14143 HMDB0037326 C12H20O3 212.1412445 1 1.1-Dibromo-2-propanone 0.898 213.8642 HMDB0040188 C3H4Br2O 213.86289 6 3-Oxododecanoic acid 6.754 214.15713 HMDB0010727 C12H22O3 214.1568946 1 Methyl dodecanoate 9.225 214.19342 HMDB0031018 C13H26O2 214.1932801 1 N-Nonanoylglycine 3.336 215.15239 HMDB0013279 C11H21NO3 215.1521435 1 Methoxsalen 0.816 216.04019 HMDB0014693 C12H8O4 216.0422587 10 Undecanedioic acid 4.26 216.13635 HMDB0000888 C11H20O4 216.1361591 1 12-Hydroxydodecanoic acid 5.092 216.17273 HMDB0002059 C12H24O3 216.1725446 1 Piperic acid 0.821 218.05558 HMDB0033779 C12H10O4 218.0579088 11 Primidone 6.968 218.10571 HMDB0014932 C12H14N2O2 218.1055277 1 3-Hydroxysebacic acid 2.77 218.11566 HMDB0000350 C10H18O5 218.1154237 1 4-Nitrophenyl phosphate 15.717 218.99622 HMDB0060272 C6H6NO6P 218.9932734 13 Pantothenic acid 1.811 219.11094 HMDB0000210 C9H17NO5 219.1106727 1 2.4-Dichlorophenoxyacetic acid 11.756 219.97261 HMDB0041797 C8H6Cl2O3 219.9693995 15 2.6-Di-tert-butyl-4-methylphenol 15.558 220.18296 HMDB0033826 C15H24O 220.1827154 1 L-Cystathionine 0.809 222.06747 HMDB0000099 C7H14N2O4S 222.0674276 0 Monobutylphthalate 5.091 222.08948 HMDB0013247 C12H14O4 222.0892089 1 2.6-Di-tert-butyl-1.4-benzenediol 8.081 222.16225 HMDB0040178 C14H22O2 222.1619799 1 Dehydrochorismic acid 5.502 224.03587 HMDB0036314 C10H8O6 224.032088 17 2.3.4.5.6.7-Hexahydroxyheptanoic acid 1.09 226.06913 HMDB0240292 C7H14O8 226.0688674 1 Myristoleic acid 9.166 226.19358 HMDB0002000 C14H26O2 226.1932801 1 Decitabine 11.69 228.09013 HMDB0015391 C8H12N4O4 228.0858549 19 Propyl propane thiosulfonate 3.381 228.10016 HMDB0032496 C11H16O5 228.0997736 2 Traumatic acid 5.162 228.13652 HMDB0000933 C12H20O4 228.1361591 2 Myristic acid 9.98 228.20921 HMDB0000806 C14H28O2 228.2089301 1 N-Decanoylglycine 3.848 229.16819 HMDB0013267 C12H23NO3 229.1677936 2 2-hydroxy-3-(sulfooxy)butanedioic acid 15.697 229.96788 HMDB0127958 C4H6O9S 229.9732529 23 D-Ribulose 5-phosphate 0.872 230.01943 HMDB0000618 C5H11O8P 230.0191538 1 Dodecanedioic acid 4.848 230.15221 HMDB0000623 C12H22O4 230.1518092 2 3-hydroxytridecanoic acid 5.715 230.18846 HMDB0061655 C13H26O3 230.1881947 1 Butyrylcarnitine 3.706 231.14745 HMDB0002013 C11H21NO4 231.1470582 2 Cyclobrassinone 0.813 232.03126 HMDB0034209 C11H8N2O2S 232.0306482 3 Casimiroin 1.734 233.06685 HMDB0033349 C12H11NO4 233.0688078 8 ?Protocatechuic acid 3-O-sulfate 1.289 233.98345 HMDB0124993 C7H6O7S 233.9834237 0 3-Hydroxy-carbofuran 3.971 237.10402 HMDB0032775 C12H15NO4 237.100108 16 Trimetaphosphoric acid 0.842 239.89906 HMDB0059921 H3O9P3 239.8989912 0 Propyl 1-(propylsulfinyl)propyl disulfide 5.502 240.06743 HMDB0033071 C9H20OS3 240.0676273 1 D-glycero-L-galacto-Octulose 0.821 240.08527 HMDB0029954 C8H16O8 240.0845175 3 3-(3.4.5-Trimethoxyphenyl)propanoic acid 3.904 240.10035 HMDB0030254 C12H16O5 240.0997736 2 Thymidine 1.691 242.09105 HMDB0000273 C10H14N2O5 242.0902716 3 Pentadecanoic acid 10.506 242.22503 HMDB0000826 C15H30O2 242.2245802 2 Cytidine 6.775 243.09008 HMDB0000089 C9H13N3O5 243.0855205 19 "N-Undecanoylglycine" 4.386 243.184 HMDB0013286 C13H25NO3 243.1834437 2 Fucose 1-phosphate 0.903 244.03517 HMDB0001265 C6H13O8P 244.0348039 1 Uridine 0.869 244.07035 HMDB0000296 C9H12N2O6 244.0695361 3 1.11-Undecanedicarboxylic acid 5.435 244.168 HMDB0002327 C13H24O4 244.1674593 2 S-3-oxodecanoyl cysteamine 4.653 245.14558 HMDB0059773 C12H23NO2S 245.1449497 3 Histidylproline diketopiperazine 2.549 248.12669 HMDB0002053 C12H16N4O2 248.1273258 3 Acetyldihydrolipoamide 13.841 249.08793 HMDB0001526 C10H19NO2S2 249.0857202 9 2.4-Dibromophenol 0.993 249.86419 HMDB0032079 C6H4Br2O 249.86289 5 4-Chloro-5-sulfamoylanthranilic acid 11.619 249.98107 HMDB0060761 C7H7ClN2O4S 249.9815051 2 gamma-Glutamylcysteine 0.866 250.063 HMDB0001049 C8H14N2O5S 250.0623423 3 Gemfibrozil 6.77 250.15746 HMDB0015371 C15H22O3 250.1568946 2 Uracil mustard 1.457 251.02441 HMDB0014929 C8H11Cl2N3O2 251.022832 6 7Z.10Z-Hexadecadienoic acid 9.814 252.20953 HMDB0000477 C16H28O2 252.2089301 2 Neopterin 11.683 253.08072 HMDB0000845 C9H11N5O4 253.0811039 2 Palmitoleic acid 10.221 254.2252 HMDB0003229 C16H30O2 254.2245802 2 Ethyl tetradecanoate 11.016 256.24083 HMDB0034153 C16H32O2 256.2402303 2 N-Lauroylglycine 4.942 257.19984 HMDB0013272 C14H27NO3 257.1990937 3 Tetradecanedioic acid 6.031 258.18391 HMDB0000872 C14H26O4 258.1831093 3 3-hydroxypentadecanoic acid 9.322 258.22025 HMDB0061657 C15H30O3 258.2194948 3 Glycerol tripropanoate 3.89 260.1268 HMDB0032857 C12H20O6 260.1259884 3 Phaseolic acid 2.865 262.1425 HMDB0031897 C12H22O6 262.1416384 3 12-Oxo-2.3-dinor-10.15-phytodienoic acid 9.089 264.17333 HMDB0032090 C16H24O3 264.1725446 3 Inosine 1.47 268.08174 HMDB0000195 C10H12N4O5 268.0807695 4 3-Oxohexadecanoic acid 8.097 270.22042 HMDB0010733 C16H30O3 270.2194948 3 Heptadecanoic acid 11.411 270.25667 HMDB0002259 C17H34O2 270.2558803 3 Tridecanoylglycine 5.511 271.21564 HMDB0013317 C15H29NO3 271.2147438 3 Fukiic acid 3.16 272.05828 HMDB0029496 C11H12O8 272.0532174 19 6-Hydroxyhexadecanoic acid 9.951 272.23603 HMDB0112192 C16H32O3 272.2351449 3 L-Thyronine 1.3 273.09714 HMDB0000667 C15H15NO4 273.100108 11 Heptanoylcarnitine 3.841 273.19493 HMDB0013238 C14H27NO4 273.1940084 3 Ribose-1-arsenate 15.507 273.96717 HMDB0012285 C5H11AsO8 273.9669887 1 Cyclandelate 11.376 276.17691 HMDB0015586 C17H24O3 276.1725446 16 Fenitrothion 2.526 277.01777 HMDB0041893 C9H12NO5PS 277.0173797 1 DOPA sulfate 1.46 277.02592 HMDB0002028 C9H11NO7S 277.0256224 1 Pantetheine 2.145 278.131 HMDB0003426 C11H22N2O4S 278.1300279 3 Dibutyl phthalate 7.627 278.15264 HMDB0033244 C16H22O4 278.1518092 3 Linolenate 9.883 278.22532 HMDB0001388 C18H30O2 278.2245802 3 Cidofovir 0.852 279.06309 HMDB0014513 C8H14N3O6P 279.0620217 4 Linoelaidic acid 10.451 280.24102 HMDB0006270 C18H32O2 280.2402303 3 Oleic acid 11.18 282.25665 HMDB0000207 C18H34O2 282.2558803 3 8-Hydroxy-deoxyguanosine 1.47 283.09269 HMDB0003333 C10H13N5O5 283.0916686 4 Xanthosine 1.569 284.07661 HMDB0000299 C10H12N4O6 284.0756841 3 Stearic acid 12.358 284.27238 HMDB0000827 C18H36O2 284.2715304 3 Myristoylglycine 8.488 285.23147 HMDB0013250 C16H31NO3 285.2303939 4 Orotidine 0.845 288.06034 HMDB0000788 C10H12N2O8 288.0593654 3 Epicatechin 2.337 290.08023 HMDB0001871 C15H14O6 290.0790382 4 Androstanediol 10.468 292.24112 HMDB0000495 C19H32O2 292.2402303 3 Myrsinone 11.943 294.18747 HMDB0040646 C17H26O4 294.1831093 15 13-HOTE 7.72 294.22056 HMDB0010203 C18H30O3 294.2194948 4 Tanacetol B 9.98 296.19723 HMDB0035075 C17H28O4 296.1987594 5 12.13-EpOME 8.917 296.23602 HMDB0004702 C18H32O3 296.2351449 3 Nonadecenoic acid 11.777 296.27236 HMDB0013622 C19H36O2 296.2715304 3 5'-Methylthioadenosine 1.971 297.09061 HMDB0001173 C11H15N5O3S 297.0895601 4 Artemether 5.175 298.17901 HMDB0015643 C16H26O5 298.1780239 3 Ricinoleic acid 10.205 298.25171 HMDB0034297 C18H34O3 298.250795 3 Methyl stearate 13.292 298.28814 HMDB0034154 C19H38O2 298.2871805 3 Tretinoin 5.348 300.20588 HMDB0001852 C20H28O2 300.2089301 10 MG(0:0/14:1(9Z)/0:0) 10.382 300.23086 HMDB0011531 C17H32O4 300.2300595 3 2-Hydroxystearic acid 8.952 300.26734 HMDB0062549 C18H36O3 300.266445 3 Eicosapentaenoic acid 9.719 302.22543 HMDB0001999 C20H30O2 302.2245802 3 N-Acetylaspartylglutamic acid 0.873 304.0915 HMDB0001067 C11H16N2O8 304.0906655 3 Arachidonic acid 10.292 304.2411 HMDB0001043 C20H32O2 304.2402303 3 Fenoldopam 6.62 305.07969 HMDB0014938 C16H16ClNO3 305.0818711 7 5.8.11-Eicosatrienoic acid 10.911 306.25678 HMDB0010378 C20H34O2 306.2558803 3 Glutathione 0.872 307.08478 HMDB0000125 C10H17N3O6S 307.083806 3 Eicosadienoic acid 11.41 308.27252 HMDB0005060 C20H36O2 308.2715304 3 N-Acetylneuraminic acid 0.854 309.10711 HMDB0000230 C11H19NO9 309.1059812 4 11Z-Eicosenoic acid 12.5 310.28823 HMDB0002231 C20H38O2 310.2871805 3 N-Undecylbenzenesulfonic acid 11.691 312.17697 HMDB0032549 C17H28O3S 312.1759155 3 Arachidic acid 14.469 312.30389 HMDB0002212 C20H40O2 312.3028305 3 (9S.10S)-9.10-dihydroxyoctadecanoate 7.355 316.26219 HMDB0059633 C18H36O4 316.2613596 3 15-HETE 8.235 320.23616 HMDB0003876 C20H32O3 320.2351449 3 Beta-Citryl-L-glutamic acid 0.884 321.07066 HMDB0013220 C11H15NO10 321.0695957 3 15(S)-Hydroxyeicosatrienoic acid 8.511 322.25165 HMDB0005045 C20H34O3 322.250795 3 Cytidine monophosphate 0.836 323.05263 HMDB0000095 C9H14N3O8P 323.051851 2 Uridine 5'-monophosphate 0.879 324.03688 HMDB0000288 C9H13N2O9P 324.0358665 3 4-Dodecylbenzenesulfonic Acid 11.981 326.19258 HMDB0059915 C18H30O3S 326.1915655 3 Docosahexaenoic acid 10.113 328.24119 HMDB0002183 C22H32O2 328.2402303 3 Avocadene 1-acetate 11.383 328.26235 HMDB0031043 C19H36O4 328.2613596 3 (9S.10E.12S.13S)-9.12.13-Trihydroxy-10-octadecenoic acid 4.509 330.24175 HMDB0038555 C18H34O5 330.2406242 3 Docosapentaenoic acid 10.421 330.25692 HMDB0006528 C22H34O2 330.2558803 3 Adrenic acid 10.966 332.27253 HMDB0002226 C22H36O2 332.2715304 3 Docosatrienoic acid 11.779 334.28822 HMDB0002823 C22H38O2 334.2871805 3 Docosadienoate 12.826 336.30403 HMDB0061714 C22H40O2 336.3028305 4 Erucic acid 14.591 338.31965 HMDB0002068 C22H42O2 338.3184806 3 Canrenone 12.284 340.20817 HMDB0003033 C22H28O3 340.2038448 13 Behenic acid 12.002 340.33509 HMDB0000944 C22H44O2 340.3341307 3 Ginkgoic acid 8.453 346.2519 HMDB0033897 C22H34O3 346.250795 3 Adenosine monophosphate 0.874 347.06411 HMDB0000045 C10H14N5O7P 347.0630843 3 Inosinic acid 1.29 348.04827 HMDB0000175 C10H13N4O8P 348.0470999 3 Glycerolipid 13.582 350.25016 HMDB0011571 C21H34O4 350.2457096 13 Prostaglandin E2 4.7 352.2262 HMDB0001220 C20H32O5 352.2249741 3 Glycerol-2-linoleneate 12.374 352.26014 HMDB0011540 C21H36O4 352.2613596 3 Prostaglandin E1 4.777 354.24191 HMDB0001442 C20H34O5 354.2406242 4 (+)-Chebulic acid 5.501 356.03722 HMDB0036617 C14H12O11 356.0379612 2 Guanosine monophosphate 0.887 363.05923 HMDB0001397 C10H14N5O8P 363.057999 3 Xanthylic acid 0.875 364.04328 HMDB0001554 C10H13N4O9P 364.0420145 3 Phosphoribosyl formamidocarboxamide 1.466 366.05899 HMDB0001439 C10H15N4O9P 366.0576646 4 Nervonic acid 12.119 366.35093 HMDB0002368 C24H46O2 366.3497807 3 Tetracosanoic acid 12.074 368.36667 HMDB0002003 C24H48O2 368.3654308 3 Pamoic acid 10.862 372.09975 HMDB0240282 C23H16O5 372.0997736 0 Dodecanedioylcarnitine 4.25 373.24797 HMDB0013327 C19H35NO6 373.2464379 4 Succinylaminoimidazole carboxamide riboside 5.481 374.1048 HMDB0240295 C13H18N4O9 374.1073782 7 Bisnorcholic acid 12.359 380.26071 HMDB0002082 C22H36O5 380.2562743 12 Celecoxib 0.883 381.0697 HMDB0005014 C17H14F3N3O2S 381.075882 16 dCDP 0.872 387.02575 HMDB0001245 C9H15N3O10P2 387.0232667 6 dUDP 1.472 388.01156 HMDB0001000 C9H14N2O11P2 388.0072823 11 3-Hydroxy-1-phenyl-1-eicosanone 13.492 388.33552 HMDB0036371 C26H44O2 388.3341307 4 N-Stearoyltaurine 12.957 391.27725 HMDB0240595 C20H41NO4S 391.27563 4 3-Hydroxy-10'-apo-b.y-carotenal 10.621 392.27067 HMDB0039019 C27H36O2 392.2715304 2 Ximenic acid 12.146 394.38252 HMDB0035215 C26H50O2 394.3810808 4 Prostaglandin E2 ethanolamide 12.499 395.26569 HMDB0013038 C22H37NO5 395.2671733 4 L-Palmitoylcarnitine 6.991 399.33634 HMDB0000222 C23H45NO4 399.3348589 4 Hexachlorophene 15.552 403.86104 HMDB0014894 C13H6Cl6O2 403.8498957 28 LysoPC(10:0/0:0) 11.742 411.24566 HMDB0003752 C18H38NO7P 411.2385896 17 Heptadecanoyl carnitine 12.411 413.35187 HMDB0006210 C24H47NO4 413.350509 3 CPA(18:2(9Z.12Z)/0:0) 12.971 416.23424 HMDB0007007 C21H37O6P 416.2327754 4 2-Methylacetophenone 11.892 422.2353 HMDB0032386 C20H38O7S 422.2338243 3 1beta-Hydroxycholic acid 9.772 424.28397 HMDB0000307 C24H40O6 424.282489 3 LysoPE(14:0/0:0) 5.454 425.25542 HMDB0011500 C19H40NO7P 425.2542392 3 Oleoylcarnitine 7.2 425.35191 HMDB0005065 C25H47NO4 425.350509 3 ADP 0.88 427.0341 HMDB0001341 C10H15N5O10P2 427.0294147 11 Stearoylcarnitine 7.801 427.36762 HMDB0000848 C25H49NO4 427.3661591 3 Hexadecanedioic acid mono-L-carnitine ester 6.026 429.31065 HMDB0000712 C23H43NO6 429.3090381 4 LysoPE(P-16:0/0:0) 8.136 437.29202 HMDB0011152 C21H44NO6P 437.2906247 3 Guanosine diphosphate 0.879 443.0186 HMDB0001201 C10H15N5O11P2 443.0243294 13 Arnamiol 6.611 450.18248 HMDB0035062 C24H31ClO6 450.1809164 3 LysoPE(16:1(9Z)/0:0) 6.685 451.27151 HMDB0011504 C21H42NO7P 451.2698892 4 LysoPE(16:0/0:0) 7.754 453.28719 HMDB0011503 C21H44NO7P 453.2855393 4 LysoPE(P-18:1(9Z)/0:0) 8.446 463.30808 HMDB0240599 C23H46NO6P 463.3062752 4 LysoPC(14:1(9Z)/0:0) 7.487 465.2871 HMDB0010380 C22H44NO7P 465.2855393 3 LysoPE(P-18:0/0:0) 9.499 465.32333 HMDB0240598 C23H48NO6P 465.3219253 3 Cholesterol sulfate 15.096 466.31312 HMDB0000653 C27H46O4S 466.3116807 3 LysoPC(14:0/0:0) 8.401 467.3027 HMDB0010379 C22H46NO7P 467.3011893 3 LysoPE(18:2(9Z.12Z)/0:0) 7.321 477.28721 HMDB0011507 C23H44NO7P 477.2855393 4 LysoPE(18:1(9Z)/0:0) 7.887 479.30262 HMDB0011506 C23H46NO7P 479.3011893 3 LysoPC(P-16:0/0:0) 8.033 479.33891 HMDB0010407 C24H50NO6P 479.3375748 3 LysoPE(18:0/0:0) 7.835 481.31864 HMDB0011130 C23H48NO7P 481.3168394 3 Ananasic acid 7.197 488.34801 HMDB0038116 C30H48O5 488.3501746 4 LysoPE(20:5(5Z.8Z.11Z.14Z.17Z)/0:0) 6.59 499.27175 HMDB0011519 C25H42NO7P 499.2698892 4 LysoPE(20:1(11Z)/0:0) 8.182 507.3344 HMDB0011512 C25H50NO7P 507.3324895 4 LysoPE(22:6(4Z.7Z.10Z.13Z.16Z.19Z)/0:0) 7.187 525.28719 HMDB0011526 C27H44NO7P 525.2855393 3 LysoPE(22:4(7Z.10Z.13Z.16Z)/0:0) 8.113 529.31867 HMDB0011523 C27H48NO7P 529.3168394 3 Uridine diphosphate glucose 0.964 566.0568 HMDB0000286 C15H24N2O17P2 566.0550204 3 UDP-N-acetyl-alpha-D-galactosamine 0.967 607.08382 HMDB0060522 C17H27N3O17P2 607.0815695 4 Oxidized glutathione 1.291 612.15413 HMDB0003337 C20H32N6O12S2 612.1519619 4 Flavin adenine dinucleotide 1.956 785.1607 HMDB0001248 C27H33N9O15P2 785.1571345 5 METABOLITES_END #END