#METABOLOMICS WORKBENCH MetabolomicsPP_20220829_105618 DATATRACK_ID:3437 STUDY_ID:ST002328 ANALYSIS_ID:AN003797 PROJECT_ID:PR001492 VERSION 1 CREATED_ON October 27, 2022, 7:16 pm #PROJECT PR:PROJECT_TITLE Metabolome and transcriptome analysis of oral mucosa of HIV+ patients reveal a PR:PROJECT_TITLE role for polyamine metabolic pathway in T cell dysfunction PR:PROJECT_TYPE Clinical research PR:PROJECT_SUMMARY Metabolic changes of immune cells contribute to both physiological and PR:PROJECT_SUMMARY pathophysiological outcomes of immune reactions. How viruses alter the metabolic PR:PROJECT_SUMMARY states of mucosal T cells and the precise mechanisms underlying the persisting PR:PROJECT_SUMMARY immune dysfunction during chronic viral infections are key questions that have PR:PROJECT_SUMMARY not been fully addressed. Here, by comparing transcriptome and salivary PR:PROJECT_SUMMARY metabolome profiles of the uninfected individuals and people living with HIV PR:PROJECT_SUMMARY (PLWH) on treatment, we found a role of polyamine metabolism in immune PR:PROJECT_SUMMARY perturbations of the oral mucosa of HIV+ patients. Flow cytometry analysis PR:PROJECT_SUMMARY confirmed the higher expression of ornithine decarboxylase (ODC-1) and PR:PROJECT_SUMMARY eukaryotic translation initiation factor 5A (EIF5A), the polyamine metabolism PR:PROJECT_SUMMARY intermediates in CD4+ T cells in PLWH. Mechanistic studies using an in vitro PR:PROJECT_SUMMARY human tonsil organoid infection model revealed that HIV infection of activated T PR:PROJECT_SUMMARY cells also resulted in increased polyamine synthesis, which was dependent on the PR:PROJECT_SUMMARY activities of caspase-1, IL-1β, and ODC-1. HIV-1 also led to elevated PR:PROJECT_SUMMARY dysfunctional regulatory T cells (TregDys) /Thelper 17 (Th17) cell ratios as PR:PROJECT_SUMMARY well as heightened expression of ODC-1, EIF5A, and hypusinated EIF5A. Blockade PR:PROJECT_SUMMARY of caspase-1, ODC-1, and EIF5A hypusination and not HIF-1⍺ or NLRP3 reversed PR:PROJECT_SUMMARY the frequency of TregDys showing the direct impact of polyamine pathway in Treg PR:PROJECT_SUMMARY dysfunction during HIV-1 infection. The addition of exogenous polyamines PR:PROJECT_SUMMARY increased TregDys percentages independent of HIV-1 infection in vitro. Finally, PR:PROJECT_SUMMARY oral mucosal TregDys/Th17 ratios and CD4 hyperactivation positively correlated PR:PROJECT_SUMMARY with the increases in salivary putrescine levels, which were found to be PR:PROJECT_SUMMARY elevated in the saliva of PLWH. Thus, by revealing the role of aberrantly PR:PROJECT_SUMMARY increased polyamine synthesis during HIV infection, our study unveils a new PR:PROJECT_SUMMARY mechanism by which chronic viral infections could drive distinct T cell effector PR:PROJECT_SUMMARY programs and Treg dysfunction. PR:INSTITUTE Case Western Reserve University PR:DEPARTMENT Biological Sciences PR:LABORATORY Pushpa Pandiyan PR:LAST_NAME Pandiyan PR:FIRST_NAME Pushpa PR:ADDRESS Department of Biological Sciences, School of Dental Medicine, Case Western PR:ADDRESS Reserve University, Cleveland, Ohio, 44106 PR:EMAIL pxp226@case.edu PR:PHONE 216-368-2939 PR:FUNDING_SOURCE NIH/NIDCR RO1DE026923 PR:PUBLICATIONS Under revision PR:CONTRIBUTORS Mahalingam SS, Jayaraman S, Bhaskaran N, Schneider E, Faddoul F, Paes da Silva PR:CONTRIBUTORS A, Lederman MM, Asaad R, Adkins-Travis K, Shriver LP, and Pandiyan P #STUDY ST:STUDY_TITLE Metabolome and transcriptome analysis of oral mucosa of HIV+ patients reveal a ST:STUDY_TITLE role for polyamine metabolic pathway in T cell dysfunction ST:STUDY_SUMMARY Metabolic changes of immune cells contribute to both physiological and ST:STUDY_SUMMARY pathophysiological outcomes of immune reactions. How viruses alter the metabolic ST:STUDY_SUMMARY states of mucosal T cells and the precise mechanisms underlying the persisting ST:STUDY_SUMMARY immune dysfunction during chronic viral infections are key questions that have ST:STUDY_SUMMARY not been fully addressed. Here, by comparing transcriptome and salivary ST:STUDY_SUMMARY metabolome profiles of the uninfected individuals and people living with HIV ST:STUDY_SUMMARY (PLWH) on treatment, we found a role of polyamine metabolism in immune ST:STUDY_SUMMARY perturbations of the oral mucosa of HIV+ patients. Flow cytometry analysis ST:STUDY_SUMMARY confirmed the higher expression of ornithine decarboxylase (ODC-1) and ST:STUDY_SUMMARY eukaryotic translation initiation factor 5A (EIF5A), the polyamine metabolism ST:STUDY_SUMMARY intermediates in CD4+ T cells in PLWH. Mechanistic studies using an in vitro ST:STUDY_SUMMARY human tonsil organoid infection model revealed that HIV infection of activated T ST:STUDY_SUMMARY cells also resulted in increased polyamine synthesis, which was dependent on the ST:STUDY_SUMMARY activities of caspase-1, IL-1β, and ODC-1. HIV-1 also led to elevated ST:STUDY_SUMMARY dysfunctional regulatory T cells (TregDys) /Thelper 17 (Th17) cell ratios as ST:STUDY_SUMMARY well as heightened expression of ODC-1, EIF5A, and hypusinated EIF5A. Blockade ST:STUDY_SUMMARY of caspase-1, ODC-1, and EIF5A hypusination and not HIF-1⍺ or NLRP3 reversed ST:STUDY_SUMMARY the frequency of TregDys showing the direct impact of polyamine pathway in Treg ST:STUDY_SUMMARY dysfunction during HIV-1 infection. The addition of exogenous polyamines ST:STUDY_SUMMARY increased TregDys percentages independent of HIV-1 infection in vitro. Finally, ST:STUDY_SUMMARY oral mucosal TregDys/Th17 ratios and CD4 hyperactivation positively correlated ST:STUDY_SUMMARY with the increases in salivary putrescine levels, which were found to be ST:STUDY_SUMMARY elevated in the saliva of PLWH. Thus, by revealing the role of aberrantly ST:STUDY_SUMMARY increased polyamine synthesis during HIV infection, our study unveils a new ST:STUDY_SUMMARY mechanism by which chronic viral infections could drive distinct T cell effector ST:STUDY_SUMMARY programs and Treg dysfunction. ST:INSTITUTE Case Western Reserve University ST:DEPARTMENT Biological Sciences ST:LABORATORY Pushpa Pandiyan ST:LAST_NAME Pandiyan ST:FIRST_NAME Pushpa ST:ADDRESS Department of Biological Sciences, School of Dental Medicine, Case Western ST:ADDRESS Reserve University, Cleveland, Ohio, 44106 ST:EMAIL pxp226@case.edu ST:PHONE 216-269-2939 ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 66 ST:NUM_MALES 41 ST:NUM_FEMALES 25 ST:PUBLICATIONS Under revision #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENOTYPE_STRAIN N/A SU:AGE_OR_AGE_RANGE 19-75 SU:WEIGHT_OR_WEIGHT_RANGE N/A SU:HEIGHT_OR_HEIGHT_RANGE N/A SU:GENDER Male and female #FACTORS #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 PP-FF-031-013118 A1a Treatment:Control RAW_FILE_NAME=A1a.raw SUBJECT_SAMPLE_FACTORS PP-FF-053-062718 A1b Treatment:Control RAW_FILE_NAME=A1b.raw SUBJECT_SAMPLE_FACTORS PP-FF-039-030718 A1c Treatment:Control RAW_FILE_NAME=A1c.raw SUBJECT_SAMPLE_FACTORS PP-FF-041-030718 A1d Treatment:Control RAW_FILE_NAME=A1d.raw SUBJECT_SAMPLE_FACTORS PP-FF-045-032818 A1e Treatment:Control RAW_FILE_NAME=A1e.raw SUBJECT_SAMPLE_FACTORS PP-FF-030-013118 A1f Treatment:Control RAW_FILE_NAME=A1f.raw SUBJECT_SAMPLE_FACTORS PP-FF-064-110818 A2a Treatment:Control RAW_FILE_NAME=A2a.raw SUBJECT_SAMPLE_FACTORS PP-FF-065-110818 A2b Treatment:Control RAW_FILE_NAME=A2b.raw SUBJECT_SAMPLE_FACTORS PP-FF-040-030718 A2c Treatment:Control RAW_FILE_NAME=A2c.raw SUBJECT_SAMPLE_FACTORS PP-AP-077-030519 A2d Treatment:Control RAW_FILE_NAME=A2d.raw SUBJECT_SAMPLE_FACTORS PP-AP-061-101818 A2e Treatment:Control RAW_FILE_NAME=A2e.raw SUBJECT_SAMPLE_FACTORS PP-AP-067-111418 A2f Treatment:Control RAW_FILE_NAME=A2f.raw SUBJECT_SAMPLE_FACTORS PP-FF-016-010318 A3a Treatment:Control RAW_FILE_NAME=A3a.raw SUBJECT_SAMPLE_FACTORS PP-FF-021-010318 A3b Treatment:Control RAW_FILE_NAME=A3b.raw SUBJECT_SAMPLE_FACTORS PP-FF-030-013118 A3c Treatment:Control RAW_FILE_NAME=A3c.raw SUBJECT_SAMPLE_FACTORS PP-FF-031-013118 A3d Treatment:Control RAW_FILE_NAME=A3d.raw SUBJECT_SAMPLE_FACTORS PP-FF-032-013118 A3e Treatment:Control RAW_FILE_NAME=A3e.raw SUBJECT_SAMPLE_FACTORS PP-FF-036-022818 A3f Treatment:Control RAW_FILE_NAME=A3f.raw SUBJECT_SAMPLE_FACTORS PP-FF-040-030718 A3g Treatment:Control RAW_FILE_NAME=A3g.raw SUBJECT_SAMPLE_FACTORS PP-FF-041-030718 A3h Treatment:Control RAW_FILE_NAME=A3h.raw SUBJECT_SAMPLE_FACTORS PP-AP-060-101818 A3i Treatment:Control RAW_FILE_NAME=A3i.raw SUBJECT_SAMPLE_FACTORS PP-FF-063-110718 A3j Treatment:Control RAW_FILE_NAME=A3j.raw SUBJECT_SAMPLE_FACTORS PP-FF-068-111418 A3k Treatment:Control RAW_FILE_NAME=A3k.raw SUBJECT_SAMPLE_FACTORS PP-FF-074-011019 A3l Treatment:Control RAW_FILE_NAME=A3l.raw SUBJECT_SAMPLE_FACTORS PP-FF-075-017019 A3m Treatment:Control RAW_FILE_NAME=A3m.raw SUBJECT_SAMPLE_FACTORS PP-FF-078-030519 A3n Treatment:Control RAW_FILE_NAME=A3n.raw SUBJECT_SAMPLE_FACTORS PP-FF-054-062718 B1a Treatment:PLWH RAW_FILE_NAME=B1a.raw SUBJECT_SAMPLE_FACTORS PP-FF-029-013118 B1b Treatment:PLWH RAW_FILE_NAME=B1b.raw SUBJECT_SAMPLE_FACTORS PP-FF-027-012418 B1c Treatment:PLWH RAW_FILE_NAME=B1c.raw SUBJECT_SAMPLE_FACTORS PP-FF-050-052318 B1d Treatment:PLWH RAW_FILE_NAME=B1d.raw SUBJECT_SAMPLE_FACTORS PP-FF-026-011718 B1e Treatment:PLWH RAW_FILE_NAME=B1e.raw SUBJECT_SAMPLE_FACTORS PP-FF-047-050218 B1f Treatment:PLWH RAW_FILE_NAME=B1f.raw SUBJECT_SAMPLE_FACTORS PP-FF-038-022818 B2a Treatment:PLWH RAW_FILE_NAME=B2a.raw SUBJECT_SAMPLE_FACTORS PP-FF-017-010318 B2b Treatment:PLWH RAW_FILE_NAME=B2b.raw SUBJECT_SAMPLE_FACTORS PP-FF-035-021418 B2c Treatment:PLWH RAW_FILE_NAME=B2c.raw SUBJECT_SAMPLE_FACTORS PP-FF-033-020718 B2d Treatment:PLWH RAW_FILE_NAME=B2d.raw SUBJECT_SAMPLE_FACTORS PP-FF-037-022818 B2e Treatment:PLWH RAW_FILE_NAME=B2e.raw SUBJECT_SAMPLE_FACTORS PP-FF-071-010919 B2f Treatment:PLWH RAW_FILE_NAME=B2f.raw SUBJECT_SAMPLE_FACTORS PP-FF-002-101817 B3a Treatment:PLWH RAW_FILE_NAME=B3a.raw SUBJECT_SAMPLE_FACTORS PP-FF-003-110117 B3b Treatment:PLWH RAW_FILE_NAME=B3b.raw SUBJECT_SAMPLE_FACTORS PP-FF-017-010318 B3c Treatment:PLWH RAW_FILE_NAME=B3c.raw SUBJECT_SAMPLE_FACTORS PP-FF-018-010318 B3d Treatment:PLWH RAW_FILE_NAME=B3d.raw SUBJECT_SAMPLE_FACTORS PP-FF-019-010318 B3e Treatment:PLWH RAW_FILE_NAME=B3e.raw SUBJECT_SAMPLE_FACTORS PP-FF-023-011718 B3f Treatment:PLWH RAW_FILE_NAME=B3f.raw SUBJECT_SAMPLE_FACTORS PP-FF-024-011718 B3g Treatment:PLWH RAW_FILE_NAME=B3g.raw SUBJECT_SAMPLE_FACTORS PP-FF-028-012418 B3h Treatment:PLWH RAW_FILE_NAME=B3h.raw SUBJECT_SAMPLE_FACTORS PP-FF-029-013118 B3i Treatment:PLWH RAW_FILE_NAME=B3i.raw SUBJECT_SAMPLE_FACTORS PP-FF-035-021418 B3j Treatment:PLWH RAW_FILE_NAME=B3j.raw SUBJECT_SAMPLE_FACTORS PP-FF-042-031418 B3k Treatment:PLWH RAW_FILE_NAME=B3k.raw SUBJECT_SAMPLE_FACTORS PP-FF-043-031418 B3l Treatment:PLWH RAW_FILE_NAME=B3l.raw SUBJECT_SAMPLE_FACTORS PP-FF-044-032818 B3m Treatment:PLWH RAW_FILE_NAME=B3m.raw SUBJECT_SAMPLE_FACTORS PP-FF-046-032818 B3n Treatment:PLWH RAW_FILE_NAME=B3n.raw SUBJECT_SAMPLE_FACTORS PP-FF-048-050918 B3o Treatment:PLWH RAW_FILE_NAME=B3o.raw SUBJECT_SAMPLE_FACTORS PP-FF-049-052318 B3p Treatment:PLWH RAW_FILE_NAME=B3p.raw SUBJECT_SAMPLE_FACTORS PP-FF-050-052318 B3q Treatment:PLWH RAW_FILE_NAME=B3q.raw SUBJECT_SAMPLE_FACTORS PP-FF-051-053018 B3r Treatment:PLWH RAW_FILE_NAME=B3r.raw SUBJECT_SAMPLE_FACTORS PP-FF-052-062718 B3s Treatment:PLWH RAW_FILE_NAME=B3s.raw SUBJECT_SAMPLE_FACTORS PP-FF-055-072318 B3t Treatment:PLWH RAW_FILE_NAME=B3t.raw SUBJECT_SAMPLE_FACTORS PP-FF-056-081518 B3u Treatment:PLWH RAW_FILE_NAME=B3u.raw SUBJECT_SAMPLE_FACTORS PP-FF-057-081518 B3v Treatment:PLWH RAW_FILE_NAME=B3v.raw SUBJECT_SAMPLE_FACTORS PP-FF-058-091918 B3w Treatment:PLWH RAW_FILE_NAME=B3w.raw SUBJECT_SAMPLE_FACTORS PP-FF-059-101718 B3x Treatment:PLWH RAW_FILE_NAME=B3x.raw SUBJECT_SAMPLE_FACTORS PP-FF-062-102318 B3y Treatment:PLWH RAW_FILE_NAME=B3y.raw SUBJECT_SAMPLE_FACTORS PP-FF-072-010919 B3z Treatment:PLWH RAW_FILE_NAME=B3z.raw SUBJECT_SAMPLE_FACTORS PP-FF-073-010919 B3aa Treatment:PLWH RAW_FILE_NAME=B3aa.raw SUBJECT_SAMPLE_FACTORS PP-FF-076-022019 B3bb Treatment:PLWH RAW_FILE_NAME=B3bb.raw #COLLECTION CO:COLLECTION_SUMMARY Samples were collected in 50 mL sterile centrifuge tubes and immediately stored CO:COLLECTION_SUMMARY at −80°C. 100 μl frozen aliquots of human saliva samples were processed for CO:COLLECTION_SUMMARY metabolite extraction liquid chromatography-mass spectrometry (LC-MS) analysis CO:COLLECTION_SUMMARY commercially by Creative Proteomics. CO:COLLECTION_PROTOCOL_FILENAME Collection_protocol.pdf CO:SAMPLE_TYPE Saliva CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Samples were collected from both the healthy subjects (Control) and subjects TR:TREATMENT_SUMMARY living with HIV+ under anti-retroviral therapy (PLWH) in 50 ml sterile TR:TREATMENT_SUMMARY centrifuge tubes and immediately stored at −80°C. 100 μl frozen aliquots of TR:TREATMENT_SUMMARY human saliva samples were processed for metabolite extraction liquid TR:TREATMENT_SUMMARY chromatography-mass spectrometry (LC-MS) analysis commercially by Creative TR:TREATMENT_SUMMARY Proteomics. TR:TREATMENT_PROTOCOL_FILENAME Treatment_protocol.pdf #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 100 μl of saliva samples were thawed, transferred to new tubes, extracted with SP:SAMPLEPREP_SUMMARY 200 μl of 80% methanol, and vortexed for 30 seconds. Then the samples were kept SP:SAMPLEPREP_SUMMARY at -40 °C for 1 hour, vortexed for 30 s, and centrifuged at 12000 rpm, 4 °C SP:SAMPLEPREP_SUMMARY for 15 minutes. Finally, 200 μl of supernatant and 5 μl of SP:SAMPLEPREP_SUMMARY DL-o-Chlorophenylalanine (1 mg/ml) were transferred to the vial for LC-MS SP:SAMPLEPREP_SUMMARY analysis. Quality control (QC) samples were used to evaluate the methodology. SP:SAMPLEPREP_SUMMARY The same amount of extract was obtained from each sample and mixed with QC SP:SAMPLEPREP_SUMMARY samples. The QC sample was prepared using the same sample preparation procedure. SP:SAMPLEPREP_SUMMARY Instrumental setup Separation was performed by Ultimate 3000LC combined with Q SP:SAMPLEPREP_SUMMARY Exactive MS (Thermo) and screened with ESI-MS (targeted MS/MS mode). The LC SP:SAMPLEPREP_SUMMARY system is comprised of an ACQUITY UPLC HSS T3 (100 × 2.1mm 1.8 μm) with SP:SAMPLEPREP_SUMMARY Ultimate 3000LC. The mobile phase was composed of solvent A (0.05% formic SP:SAMPLEPREP_SUMMARY acid-water) and solvent B (acetonitrile) with a gradient elution (0-1.0 min, 95% SP:SAMPLEPREP_SUMMARY A; 1.0-12.0 min,95%-5% A; 12.0-13.5 min,5% A; 13.5-13.6 min, 5%-95% A; 13.6-16 SP:SAMPLEPREP_SUMMARY min, 95% A). The flow rate of the mobile phase was 0.3 ml/min. The column SP:SAMPLEPREP_SUMMARY temperature was maintained at 40 °C, and the sample manager temperature is set SP:SAMPLEPREP_SUMMARY at 4 °C. Mass spectrometry parameters in ESI+ and ESI- mode are listed as SP:SAMPLEPREP_SUMMARY follows: ESI+: Heater Temp 300 °C; Sheath Gas Flow rate, 45 arb; Aux Gas Flow SP:SAMPLEPREP_SUMMARY Rate, 15 arb; Sweep Gas Flow Rate, 1 arb; spray voltage, 3.0 kV; Capillary Temp, SP:SAMPLEPREP_SUMMARY 350 °C; S-Lens RF Level, 30%. ESI-: Heater Temp 300 °C, Sheath Gas Flow rate, SP:SAMPLEPREP_SUMMARY 45 arb; Aux Gas Flow Rate, 15arb; Sweep Gas Flow Rate, 1 arb; spray voltage, 3.2 SP:SAMPLEPREP_SUMMARY kV; Capillary Temp,350 °C; S-Lens RF Level, 60%. Bioinformatic data analysis SP:SAMPLEPREP_SUMMARY included multivariate statistical analysis, single variable analysis, cluster SP:SAMPLEPREP_SUMMARY analysis, and correlation network of differential metabolites. Statistically SP:SAMPLEPREP_SUMMARY significant metabolites (FC >1.5) were integrated with differentially expressed SP:SAMPLEPREP_SUMMARY genes obtained from the RNAseq data and the combined data was visualized with SP:SAMPLEPREP_SUMMARY Metaboanalyst (https://www.metaboanalyst.ca/) and Cytoscape v3.8 via Metscape SP:SAMPLEPREP_SUMMARY v3.1 plugin (https://cytoscape.org/). SP:SAMPLEPREP_PROTOCOL_FILENAME Sample_preparation.pdf SP:PROCESSING_STORAGE_CONDITIONS Described in summary SP:EXTRACT_STORAGE Described in summary #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME Waters Acquity BEH HSS T3 (100 x 2.1mm, 1.8um) CH:FLOW_GRADIENT (0-1.0 min, 95% A; 1.0-12.0 min,95%-5% A; 12.0-13.5 min,5% A; 13.5-13.6 min, 5%- CH:FLOW_GRADIENT 629 95% A; 13.6-16 min, 95% A CH:FLOW_RATE .3 ml/min CH:COLUMN_TEMPERATURE 40 CH:METHODS_FILENAME Chromatography_meta_data_queriesCP.pdf CH:SOLVENT_A .05% formic acid in water CH:SOLVENT_B Acetonitrile CH:INJECTION_TEMPERATURE 4 #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Creative Proteomics AN:ANALYSIS_PROTOCOL_FILE MS_Metadata.docx #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Metabolomics was performed by Creative Proteomics. Gingival cells enriched in MS:MS_COMMENTS immune cells were prepared by removing epithelial cells based on gradient MS:MS_COMMENTS centrifugation. HOIL samples from three control individuals were pooled and MS:MS_COMMENTS compared with three independent HIV+ individuals. Separation was performed by MS:MS_COMMENTS Ultimate 3000LC combined with Q Exactive MS (Thermo) and screened with ESI-MS MS:MS_COMMENTS (targeted MS/MS mode). The software we used for metabolites identification is MS:MS_COMMENTS Compound Discoverer 3.1 SP1. For metabolites identification, the raw data are MS:MS_COMMENTS acquired and aligned using the Compound Discover based on the m/z value and the MS:MS_COMMENTS retention time of the ion signals. CD software offers a fully integrated suite MS:MS_COMMENTS of advanced software tools for known-parent and unknown data processing and MS:MS_COMMENTS interpretation. It is used for the initial metabolites identification. We also MS:MS_COMMENTS use mzMine2 software (with parameters of m/z tolerance=0.1 m/z ) for the online MS:MS_COMMENTS database search based on the MS1 and MS2 spectra acquired. The database used is MS:MS_COMMENTS HMDB. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS area MS_METABOLITE_DATA_START Samples A1a A1b A1c A1d A1e A1f A2a A2b A2c A2d A2e A2f A3a A3b A3c A3d A3e A3f A3g A3h A3i A3j A3k A3l A3m A3n B1a B1b B1c B1d B1e B1f B2a B2b B2c B2d B2e B2f B3a B3aa B3b B3bb B3c B3d B3e B3f B3g B3h B3i B3j B3k B3l B3m B3n B3o B3p B3q B3r B3s B3t B3u B3v B3w B3x B3y B3z Factors Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Acrylic acid 230.6279505 61.04410902 55.74268561 101.1128084 17.95919973 185.8451893 53.21983493 15.66200858 37.12223279 40.85609225 31.76750381 13.49692701 56.19021088 21.53379759 208.211997 174.7469288 82.29637872 50.07389221 29.08062585 97.85098948 46.54613572 46.25965024 73.33763473 25.70469388 54.47379423 17.67711249 93.71737569 123.8114734 171.0029333 16.82183325 36.63079128 135.3889893 53.02454447 72.80542883 18.94456375 6.186561251 12.91120613 48.1926485 65.4005888 25.0741279 68.66366187 54.57680436 73.44603568 46.8589988 39.93632627 25.84949715 58.90011417 113.3141403 168.9040464 19.10488056 61.82155997 28.96243138 34.29351129 72.63865821 97.7606876 41.77856522 16.40262582 172.2949872 61.91094653 29.24069859 120.6173631 429.9661125 158.9808523 124.3244849 50.55430377 24.02220732 N,N-Dimethylformamide 323.3651914 270.2143571 170.1140351 287.9698368 141.8318145 219.1800694 109.7795646 131.6319463 128.5120208 146.777427 108.4076745 110.4320542 105.7551816 131.8997303 190.015494 167.8177486 180.7751018 125.2007051 100.1200327 190.9126221 80.48412316 101.1770263 141.3100942 112.1816491 88.804823 81.52498323 161.9225605 208.3124841 187.5713244 150.5668897 123.4075987 188.6214166 178.5070226 177.3340076 109.3059079 104.0732824 116.0231083 101.9911582 216.9275597 84.90124803 214.4117079 91.64289207 145.6784196 136.5902237 97.92418878 88.26809051 82.48777214 164.4564948 158.44865 76.57327497 86.51163326 108.0510728 94.80205308 135.7404526 97.3372883 67.15222653 72.08289005 164.2855059 73.20596154 90.16943083 170.6464939 112.8313739 177.5450204 137.0770901 83.05502492 76.06357579 Glycolic acid 1.246824747 3.387731958 38.54937691 2.538645661 50.3220798 1.139682698 44.45469164 73.99900687 40.97054314 49.27705717 60.17856519 73.36860238 48.70005618 57.87523727 1.275763433 1.124294055 0.877424508 48.56294766 55.69534136 5.582971689 68.298931 69.38773985 29.9457774 65.93217282 69.13873118 66.68987264 3.75705022 3.637344858 2.169733777 58.93194599 72.69517431 4.888227313 1.618488355 13.12907941 66.84022627 70.44851494 60.09762909 67.22717146 12.9113497 69.43633213 15.41566052 78.80599022 12.5060242 31.3659836 25.91070319 66.16574112 58.96230576 3.069376117 1.264414175 66.9639912 60.34213157 47.87706742 85.93182582 6.163138491 63.5124425 71.58409947 85.80878559 6.024413036 53.62826794 82.98269422 3.829115929 1.289639154 1.62582528 3.047233606 79.15377292 82.6878501 Orotic acid 136.5778279 188.1525465 1783.060748 97.71650742 2082.150355 58.36618548 1953.182293 2497.791369 1369.462169 1654.409412 1632.116194 1815.512555 1393.381656 1291.582095 48.81403299 39.59189278 33.61603708 887.6828178 972.9176475 176.8496255 1398.405358 1313.865167 475.9658438 1821.466108 1218.112638 1140.13401 163.1055324 128.9338147 82.81350632 1557.487378 1612.855771 140.0093108 70.71244376 479.7556683 1527.857702 1674.431935 1762.977216 1530.962635 340.2704277 1037.115744 297.5881021 773.2785473 267.0859427 825.4481037 476.6243135 1275.499693 1141.514955 92.51603625 41.24090143 1293.902702 1068.543335 1014.007569 1189.346694 114.9154594 890.7503751 1100.774266 1372.406543 113.5188985 988.2063648 1126.4561 105.9230701 38.49741646 91.53657477 75.82784556 1078.698335 1285.831401 Piperidine 165.7933268 84.83115588 183.5824371 29.32159353 133.0176083 199.3995104 279.4203765 61.04265609 247.9893356 97.84688084 94.54552455 85.51122636 261.621137 28.8824597 422.4308729 378.8505628 754.4874688 955.4136974 296.1742365 137.0117113 314.4183122 184.747839 51.38423772 25.59192045 213.8940166 55.99057922 57.93628903 58.92208104 84.10555539 142.1196854 229.0428515 27.33338412 12.46979681 128.269525 154.0095438 34.38152289 29.4043499 18.44552781 39.5860617 116.8640505 53.6813273 180.729453 51.13580896 79.49538193 109.459349 508.8843386 202.5068771 62.17200533 209.0251145 262.5303105 203.4017282 63.7198686 38.00873011 61.67749448 380.2021243 128.8066197 69.77644323 50.77135261 215.3442616 204.4715387 25.96416002 443.4311829 80.42751229 69.02722816 686.8411883 160.7122236 Ethyl acetate 10.36963019 14.19294425 8.102407182 17.98765279 9.040884883 12.45012306 46.02441025 11.8199786 8.31977771 12.04903416 8.501360042 16.44161957 9.200093262 9.631790085 14.57419336 14.23963578 13.78424245 11.83668115 16.15652488 17.99608899 7.819499855 21.97540609 20.67401668 13.68028445 14.25203998 11.28572907 13.21206316 12.97340346 14.73965346 11.96544668 8.489319864 19.6389224 12.10484773 13.7508076 9.969956022 9.933227269 7.748852754 8.086294855 28.62174382 5.303050345 21.77971853 14.53665023 17.08248086 9.918404467 11.63738427 8.747606587 10.34107683 17.95231824 17.9182477 12.64120651 10.53725696 13.65704734 10.79024765 17.46975456 12.34869211 10.8105615 13.70821181 20.88239059 7.809510018 7.829270454 16.75518864 11.23698289 17.68738292 16.63308091 9.19384791 9.928129304 L-Alanine 239.431001 60.76681196 55.94114879 96.25355369 24.64846496 230.4122125 64.867749 33.89970018 62.39852943 39.52587027 34.6364529 81.98388007 91.78980889 35.89453531 334.9462788 196.3756627 123.8149199 80.25695858 32.75532595 298.4881481 232.64093 177.6097979 98.03714057 25.39209338 77.49962426 23.27663421 104.3707744 149.538839 142.8320258 15.23914995 35.92670931 185.5653519 55.88104595 108.6427235 47.75877343 7.796809205 14.93595179 200.2209584 67.24070534 27.92216135 71.67256545 55.12996978 75.92234141 5134.021976 5781.277142 90.43864563 119.1601628 106.0967932 177.0720074 37.55318915 208.1247689 30.42197574 111.8515121 13212.49771 114.1004689 49.4833249 137.6528809 186.8921445 74.67809558 170.8377951 122.0513431 450.9432323 166.2132242 267.627438 247.2567247 38.35232559 Glycerol 6.299063891 3.405590029 171.839197 19.62811064 2.72066182 9.881664054 1.133773611 3.73383019 28.8280542 1.206286435 1.061504742 66.6134475 7.267101766 2.686009688 31.08333484 4.314536181 22.04776735 15.12205483 2.911671931 51.78232533 70.41071661 54.86211539 3.081662901 3.253458621 4.237031056 2.927725484 102.1231187 22.5257369 14.58002917 2.365659904 1.146635173 0.687448042 23.45401426 6.854696521 5.194805856 3.660562999 3.832141978 21.54233497 2.103187793 1.621536841 3.090739424 1.74490612 1.64887464 7.997237294 11.77959727 36.90022273 9.142288933 1.197207644 1.532860291 7.863201384 102.5785903 2.315759909 28.41567673 14.27435598 2.449721894 3.363605705 93.59394315 1.435908742 6.977857534 38.69639253 4.257299008 2.305356591 1.210586614 118.9393458 87.15238811 3.593003186 2-Methylpyridine 3.234941671 7.204300566 1.916901807 86.04561309 10.16686297 3.309540337 1.726078602 2.970907298 2.250293887 2.144121699 139.9169083 1.573009456 86.18391251 39.14825838 3.837598462 8.263712175 2.997633158 2.040351606 2.202506148 87.99294447 2.350412414 5.175236843 3.52430333 2.710104672 7.424467674 2.484200843 2.357157613 2.600674407 197.0412046 9.383191728 1.738904971 3.078701531 18.27348615 27.63356125 2.597104942 1.448527908 2.800437367 2.692913437 10.41849565 4.340727631 17.13015862 4.685936588 8.30788506 64.81997222 29.70138186 1.30026878 1.323176033 3.267840822 3.097486727 2.939329715 5.546519394 4.520871506 5.743354651 5.298272286 2.912440986 11.95058618 4.568399138 5.435089664 11.2686705 2.34153464 8.256539308 4.162502551 4.142983559 11.82115139 2.196529134 4.413695188 Phosphate 923.2307828 597.2288073 4.137204823 785.2667015 29.49619253 1901.73509 5.400736604 1.472955444 2.643636253 1.718396966 2.338211614 2.536744533 2.299072442 1.327292114 1965.698366 17.37551062 1064.104249 2.947422941 2.57626868 4.112079708 5.672283237 2.287099364 1.520351903 1.54911866 2.315298233 1.814942467 672.5171849 1487.002142 2551.718724 1.266846503 1.860094112 1121.236258 5.234912849 1.913579967 1.256278801 0.990356704 1.119366389 4.132454345 4.342058971 1.738884839 3.12259426 1.868030173 16.58600086 3.174180769 3.192700138 3.290019492 1.632647888 1731.164928 1349.550311 2.27321895 4.503915699 2.142898159 1.624126093 5.956204623 2.196929808 6.01447905 1.353530986 937.5365126 6.883546552 2.832531443 2187.224636 1245.564161 924.4752353 1330.865806 3.281209035 1.558522154 2-Piperidinone 15096.31042 543.4516051 1242.362382 1047.618362 43.98583842 12596.04604 6566.31666 1205.656247 1575.065103 395.5337564 2347.563981 716.0625777 303.2233172 93.3678484 21511.29163 11878.78728 9661.618969 6469.135204 1744.117504 1927.045035 5237.222137 1082.620032 452.7196515 1091.178359 1817.404408 794.9782032 1307.249045 1834.433662 1880.062247 291.2768054 1151.971331 578.1735306 401.8759288 2032.199354 1162.226831 228.3426065 717.1044691 30.18640717 825.8154473 968.2806266 1067.099391 1302.742598 676.600113 2523.569468 2495.767243 5802.480385 1845.322202 2104.595372 5141.382781 2201.543494 3342.79635 2108.73811 2031.910942 1012.050766 4280.234784 12754.52126 555.1127319 1401.895595 16856.61364 1760.961197 532.2423468 25356.85629 1345.564298 629.1446252 3353.593902 1660.810772 2-Ketobutyric acid 190.5499259 77.25929178 93.53512731 274.8772556 36.9174431 159.2471743 30.73927447 35.41949306 47.98006161 46.99512701 24.71740037 14.84541703 56.75338465 28.78105901 145.7751354 157.4142045 97.53911215 63.94531702 50.16097782 241.3645485 43.68887624 38.08341927 75.55967953 24.84026253 36.21073968 13.11859349 122.9882324 140.1737384 204.5322239 36.70536528 44.20795735 187.6519231 89.48854182 71.44188256 14.96352951 28.68875383 26.26493148 2379.544053 75.22244716 25.36650776 69.69325211 62.5697638 70.46917798 47.6100711 42.9801096 33.02495521 50.08951747 121.2291297 160.4018851 32.96428771 35.79941038 51.69404066 51.3300718 50.00887425 99.08502728 34.9574022 18.09918497 156.6450016 31.72706369 36.11667237 93.51507215 303.396789 181.7669125 67.85832551 51.41609363 36.9285848 Cadaverine 31.57196559 54.33090944 114.9974093 17.66263655 89.21586742 50.49810842 205.9624652 17.48143426 169.9016072 55.43820996 32.33531536 39.2620521 179.1029152 13.77366955 152.1773211 175.046516 433.1301628 597.3383657 204.3116444 87.06386783 129.3218514 44.47987636 17.99328955 8.4790563 93.20915559 16.64302691 28.21797805 22.46739144 30.29040616 89.00752046 146.7856882 15.98538264 7.499359074 12.82992239 109.9166996 22.32965639 16.60310259 7.94775711 14.6568476 38.88823641 9.898102777 78.9909629 10.05716704 7.374027422 22.25417395 293.4134017 131.967446 16.81101204 90.49103045 177.3837435 132.0875355 36.52108304 23.12103572 33.05568665 253.1714057 73.28162896 25.40565264 18.60423198 138.3475108 111.0414602 9.54421257 252.3439495 38.37111111 33.35120137 438.1214086 85.28473758 Dimethylglycine 52.78918488 45.47028534 37.70718223 170.1900796 24.22161282 53.25812164 55.91726694 10.38812639 31.1706094 17.88339326 43.06810848 8.333260895 24.06891635 21.40443732 74.22961259 48.95062724 62.5840895 24.39020611 31.09263292 78.35856366 43.52145135 40.97963212 9.384191222 22.23509131 22.54401677 7.694017779 42.06043948 93.49487507 148.3675873 6.318796196 25.83129056 164.4633816 34.49794465 24.60747563 15.81081538 18.11783559 7.226094409 15.99679923 16.01184323 9.3227558 17.05709471 23.74842562 20.48224756 211.1973625 222.6669151 14.37804942 38.0378856 108.8799287 210.8175503 9.39023628 26.54902012 12.16573708 23.8995927 482.0600562 51.89644299 60.86074464 15.03879295 152.8367154 84.57835097 24.95109915 126.0503866 130.5798113 75.18412117 145.9881561 80.4434741 9.941125359 Styrene 13.44760109 6.746937254 9.38498772 8.616823699 4.41761641 13.87414782 6.302792604 10.41471805 5.301802352 8.012602003 7.747751272 6.859072123 2.65104519 10.01136038 16.15653122 2.457630993 8.782009909 6.293555886 10.24266285 16.22754345 6.489143227 7.671652523 13.16321939 8.188933397 5.651055418 5.666461923 6.771305246 8.288931808 12.25052342 10.11264633 7.381451143 2.650005194 7.781454736 10.9094475 6.22284879 5.798764449 8.244818656 5.067480212 17.58303969 8.068950466 16.47218204 17.18024776 14.01323421 2.336432986 4.64170054 5.717821942 6.807939272 14.78259308 13.12776225 10.32366149 6.175468887 8.614433902 4.254626474 14.94418501 71.48944383 8.228078276 10.02764639 18.89587003 7.911600381 8.030981457 16.31875069 13.27970361 52.15997583 17.20795094 11.35011094 6.874841135 L-Serine 566.1863929 396.4750676 103.2651462 318.0582715 72.59666367 597.696922 659.9113478 55.96965267 103.4460384 166.3825177 62.74380898 129.2061172 317.9184064 141.2515016 698.8882496 643.2681684 304.8379267 194.7407218 106.5448445 276.1202072 261.2541325 76.85471275 340.0856757 18.74623044 127.525209 96.63173699 913.1126443 909.4955731 791.4280858 49.63776701 178.1732899 632.3609518 378.9290932 310.7606238 23.9456205 29.16181725 19.14523187 114.176693 275.9570118 70.52338755 244.6566773 184.9418969 398.2225402 164.4590535 206.7977034 91.09301165 191.9506801 608.3073421 813.0170636 77.43893627 165.2139382 247.950661 143.3029412 188.8783246 186.5876935 144.2516808 44.78514262 726.5784676 136.2926102 166.711365 576.2895235 1824.388785 1599.854078 555.3274167 296.9957828 42.26845889 Glyceric acid 2.314390326 1.222578452 110.7007906 4.120902948 3.174656127 2.75500201 28.39919983 11.57501303 31.0973954 2.202764076 2.686844233 180.3040474 22.3851491 7.92243647 8.134791665 3.863404962 5.303457592 18.89958461 5.124222384 22.4872348 287.673734 173.3096177 3.969536987 9.38288771 12.48517528 10.82805566 30.13178203 10.20641602 3.893368539 3.672725564 3.304384882 1.264779907 13.1252034 7.637035466 19.3977068 12.02505436 9.979174059 54.07132943 3.272228621 4.095785213 3.932728518 1.927798022 2.303827811 8.674010479 11.75245038 124.9389011 27.56871548 1.40222809 1.975974161 26.47382264 226.95351 6.265942976 86.09533343 5.862349129 7.49118587 15.50767354 293.5967206 2.777504828 16.4297845 140.2304839 2.73183198 4.121513149 1.86592604 46.42881499 183.5286156 15.48064743 Benzaldehyde 28.8211229 38.43468452 21.26445985 37.93198712 20.34351091 11.32814988 13.5904653 16.76040406 21.70376266 183.8589514 19.90515603 16.11515729 17.61596251 22.08068381 27.37352775 33.85803458 31.00603319 22.66421887 22.86031127 35.44342472 15.00190439 15.43655831 24.81158578 17.90047696 6.348864762 2.393622386 27.52613832 9.002832668 10.63605665 24.77167205 20.66217802 32.92936132 35.51223433 29.71242011 5.521783193 19.25888878 14.63811121 17.34693474 36.80400573 30.23468987 12.84419318 33.40571849 33.85580887 36.49832804 38.63964346 15.02947108 19.88236659 8.72031557 9.585465452 14.03854932 16.51362532 19.3793507 23.67168701 31.19409721 22.65450718 20.22119435 24.0253874 37.79335749 20.4731039 19.55186759 36.64286466 32.04945236 33.79198513 34.96887738 24.43456846 20.36037382 Trihydroxybutane 9.841614089 9.982161682 6.181342443 12.74458484 8.534193169 12.08377024 147.2683332 28.99255697 8.734417371 10.7940768 7.299569023 58.90672153 7.109687134 8.013851888 12.27568688 12.67155349 12.28902472 13.7583487 11.94794978 13.8649892 8.114412636 49.64067244 15.84083782 17.34497589 12.14520946 11.73656079 9.445837436 14.72905659 14.50332309 9.854468883 8.86449838 13.80876263 20.8257326 10.61763447 7.666685238 7.503124721 8.153849726 5.744954237 18.49249728 11.84978842 20.69659046 12.8662602 15.10920912 14.48263124 10.9037099 9.017917054 8.954994294 18.94137023 16.5457012 6.327392983 8.328382728 11.19650971 9.828311817 12.43834654 10.49919145 7.143502789 8.953262374 12.55685505 9.45853336 8.150123617 16.56139344 10.56943834 12.65358478 10.85114292 7.2446207 7.939226536 p-Cresol 5.237297859 8.513321832 4.125785743 7.321408102 4.203235152 6.275068195 2.927611137 3.661050668 0.787878767 4.977542281 3.169104331 4.70314547 1.118645465 4.308132051 6.353899448 5.713503311 6.446126413 3.845371134 3.7543698 6.34409318 3.215754012 4.109105741 6.035301929 4.25253407 4.305470432 2.876805699 5.353258748 6.646724985 6.134189246 5.214277068 3.360675796 7.934732211 8.289289714 5.300965578 3.795361903 3.505902796 1.375563289 4.316320573 6.855023385 7.534535436 2.995194301 1.198656483 6.310085423 4.383167 4.00273154 3.604081665 3.913182652 7.966913297 5.953883937 4.217108509 4.149286391 4.687983937 5.309555367 20.96127265 5.593581647 3.655187206 4.766881575 47.24687398 4.202103711 4.192893116 7.43380575 6.824707152 14.81360759 5.550380308 6.037250174 5.049533841 Cytosine 50.84537325 11.65018102 5.397845179 30.07777253 9.816478496 7.912643954 2.005767178 0.890115081 6.806197688 5.297467759 1.381273838 0.744739486 17.94033947 14.03923451 51.39740528 58.30783416 86.95792704 30.36844163 4.204935045 30.74899758 4.501601587 6.169417567 3.063245692 3.418007153 6.176511528 1.892516108 131.1577863 13.77994818 109.832952 2.488817286 14.85648631 27.7039648 15.69998772 26.64554221 2.814791634 2.767277464 0.994536983 3.581510873 14.0495717 3.455294278 14.41117421 4.28534574 14.30737257 31.22971317 28.92532911 4.246136117 17.11445158 10.65169215 25.8832353 11.03173059 11.99320203 29.56918668 17.57902822 29.93650602 32.14734198 59.05539767 5.918235841 88.16541476 32.79976597 4.907257816 18.8355579 412.4132043 96.62859093 23.86431507 9.283462982 3.248631261 Histamine 44.84750372 70.28891167 48.3305968 94.15528686 50.88313836 60.18173964 37.36651139 40.14458576 55.20469016 45.05707656 50.94610944 41.27879216 33.7814563 59.09566353 112.0931331 69.02835326 85.51020688 49.70167349 77.12418673 75.37185417 44.18712176 33.54248272 74.35989804 28.39997764 47.2352332 46.89465252 61.66171775 70.02397924 91.96324873 49.6417884 60.19491215 77.99534088 96.10868051 52.03232699 50.38253992 32.56062933 61.57919253 53.57805973 95.21663759 65.24281728 125.3106032 48.78744818 83.47200103 60.10048083 58.45595465 41.16195909 36.16878333 61.23674908 72.9240156 39.18628906 33.51999533 68.07949965 38.73247448 59.05833411 68.57027435 32.39874121 79.63346835 66.289797 51.72532559 37.50202378 106.3556726 66.35809131 60.82953567 62.28661103 74.41051216 48.91030508 Uracil 156.8653749 11.27446423 37.31742643 34.53712493 18.54116011 24.21775552 2.655638023 2.083381999 20.21023762 31.45230462 5.213372157 3.298045247 33.4527769 24.80769073 42.60478088 155.6888528 57.78253761 50.81668608 15.68777066 44.21481051 1.870819559 5.132120462 7.905746628 14.62693584 15.31654899 1.870721158 102.8151537 61.55015643 107.3361139 3.619298958 24.08712472 18.22868669 15.93054481 116.5090426 8.118642715 2.908017852 2.772170188 5.661239046 40.87638552 5.559661904 52.15065186 13.39599837 38.90168884 121.2882502 100.7006586 19.93285005 47.9530283 41.54571122 97.68853444 22.05327069 20.21677746 63.06371164 40.26558014 36.75196886 53.58504485 106.0792452 9.543637476 110.7529013 75.43513378 8.081767694 43.47445534 220.5477418 74.7660186 45.58483852 8.677820902 4.09315612 Creatinine 239.4078085 176.8478258 281.0365546 432.0439506 149.4863474 279.4002515 226.0310844 86.27660342 132.653826 128.6193195 70.27639609 70.83093694 149.1168402 1791.749162 400.198335 267.1275385 451.7471862 221.4513628 128.6700798 424.0409425 4346.707442 128.004453 1284.522336 69.66321063 243.5412448 111.916186 342.3324096 4310.564831 5291.029056 723.5514911 83.81627557 4861.424565 2228.463636 1373.833836 423.3511336 214.7855353 97.87076957 897.1830911 629.6328723 195.2617165 737.8217079 2078.614224 651.9712834 377.4623271 274.3675622 268.4261099 119.8482415 2378.561051 475.0884811 297.3876102 710.3258648 296.6289242 254.0968659 3158.802564 237.7936179 365.5413821 143.9562776 540.5419217 550.2274951 177.6314686 3160.7961 361.0018541 348.2681504 16861.58642 243.3321867 193.4241372 Dihydrouracil 36.82310384 14.75105471 24.23646979 24.88239137 7.603096176 16.20583698 7.761373641 6.945650159 5.185123294 18.02610505 10.63715446 25.78410077 29.99048665 7.223933835 22.82307304 30.01062098 21.02950483 12.25022385 9.510383604 28.34283655 15.4053147 13.04528472 6.31873129 20.91501697 28.34761786 14.50399915 10.55230269 16.28897315 21.25470523 4.280604905 7.850045736 5.564419518 6.388623805 9.632578934 2.895743045 2.801222192 4.041686674 2.710108892 4.82441121 22.94565376 6.553955782 33.67645285 7.721581599 25.19063706 15.5424957 20.04223971 56.57311745 46.22719812 106.4493841 9.142443268 11.57898851 8.840406561 18.2228652 47.97423289 21.26642648 7.454567486 11.39646452 77.4960335 21.67694074 52.32645552 11.96468716 12.77899521 12.54517581 67.87968879 7.493633988 29.02512854 L-Proline 6575.933655 2046.463144 799.3164589 2207.201987 1069.974869 4448.320083 7420.051089 389.4444554 2135.014275 2722.060881 1579.215919 3505.828949 5238.290344 1633.894748 6541.310463 8987.095932 8482.361393 2869.894829 1949.421759 2897.971679 4445.278472 1419.888848 1328.193953 196.3120618 2253.028672 1616.988082 7526.241237 4056.001493 4992.698787 622.2782306 2084.899474 5788.013821 2060.912644 1224.759167 127.9865741 1062.146618 199.4982955 834.3021614 661.0881888 1817.620964 913.1747817 2077.512472 720.1977994 1039.253801 4757.709286 2982.282962 2554.486651 2198.950174 5312.186454 802.0585064 8583.784204 1798.039071 2224.645446 2647.570762 1511.937636 3034.602944 1118.862579 9073.621705 2912.790254 1354.722582 3064.285449 17689.17476 7665.440864 19460.31232 2674.284424 1814.785203 Methyl acetate 6571.964778 2045.037314 867.0953418 2212.689605 1074.552482 4452.134143 7415.569115 392.3606188 2147.069318 2721.421393 1583.625412 3531.279546 5243.00035 1796.95179 6553.559777 8981.973174 8485.002993 2871.900599 1955.113605 2915.3776 4488.454816 1448.744007 1240.059803 200.6537037 2251.727367 1618.337446 7565.930269 4058.04339 4996.124363 627.9167281 2087.953379 5787.930438 2029.455887 1205.277466 124.701853 1065.011558 203.2522428 843.2849953 671.2019464 1817.347224 921.7630569 1514.711097 722.0776904 1040.156598 4747.389932 2997.013016 2554.889729 2199.739936 5309.919293 807.819994 8624.362289 1800.593332 2233.659933 2648.132226 1514.021032 3029.279844 1155.308962 9070.752734 2908.899478 1378.358666 3015.516013 17687.09169 7668.276335 19494.86781 2721.935387 1817.46812 Levulinic acid 14.41106228 80.08909642 91.5776029 36.10577306 48.56715506 9.632483139 27.67201663 9.564994332 47.8018943 39.52708883 35.45022753 6.599916564 29.96809309 36.48642327 50.1031403 15.99527813 50.80158943 44.09569492 39.60804795 31.95588485 23.25724587 25.50838611 43.01881736 26.44643293 24.7338825 24.02815948 57.18599586 64.60523033 63.64199163 46.00139794 16.46479166 64.20889291 64.23304891 52.93571801 20.39141358 32.72728046 33.05662717 1134.951135 65.63435092 38.1812998 60.47191798 43.21328974 57.85801368 41.810043 11.42850424 27.18769909 25.52308067 15.87799382 39.26156397 10.0362077 22.67059554 32.68906104 29.28894834 21.24600248 32.02634389 19.77327679 11.88390181 20.26305344 27.94646093 9.163862274 59.47810376 17.75464121 16.14722625 55.18629242 38.24713103 28.08106455 Acetylglycine 16.97917209 14.3759456 7.16170116 8.016537871 9.154937631 9.656225201 11.06404087 7.724293805 3.57130208 9.089374874 11.84248752 5.980302583 16.88921441 2.757476408 18.7453847 18.12718219 14.1172188 7.580959174 3.299613837 7.935136727 19.77629037 20.73895727 1.7938124 11.37396483 10.81935298 13.96606528 19.87448968 16.95294565 19.56913913 2.823869322 8.818427156 13.53551126 3.756535385 9.191537921 3.161483493 2.980271951 3.041649002 1.021002865 2.195674691 15.90845874 2.979133906 15.35301021 5.29906513 26.00588371 19.50494061 6.33412017 8.808533114 11.54575732 30.67187691 5.294731089 5.133965609 8.217612997 7.743710512 29.23066738 4.864586867 12.27316122 6.643186517 17.41569582 16.94400569 18.1240297 9.572303453 26.52204621 27.74207994 19.92768866 12.11552361 15.4247659 Indole 43.39808686 46.92641152 34.9947391 50.4901659 32.37848657 41.46606028 21.30597118 23.43601266 32.07230208 31.95717327 22.78685605 22.3310505 27.33273879 29.858367 44.94498541 43.30284743 40.5028153 32.20707319 34.98173233 59.22467324 30.44874894 29.26876598 49.91103826 26.5669041 25.41328069 23.95256422 46.13139357 44.48384936 54.9709063 33.14253936 27.47890851 49.94816547 54.25511901 45.3526608 29.35352069 30.51275234 26.86352495 26.86409247 63.26584927 30.12280237 59.67651742 34.13440361 52.22349663 35.03129351 29.94930252 24.81259595 27.15279345 58.77468497 52.8060613 30.52504286 23.21837906 28.58437942 35.95245657 42.36741992 30.70261216 30.10030357 21.6830467 47.1800515 23.94856113 25.96543167 57.87348733 37.51633756 43.06807238 55.02019784 34.50744576 26.85289654 L-Valine 17457.32808 1636.875804 8839.421714 10401.70167 3292.467787 20737.67274 12194.13282 2944.642595 6280.740414 2369.178709 5514.174216 4797.634523 2936.23859 1176.774205 30760.89577 12392.82049 12615.8776 5753.250734 6534.856128 11446.22801 15246.95584 5585.645381 1741.178048 2862.103294 4002.894734 3746.51972 2246.488487 3735.503988 7137.123439 1485.822034 4001.481343 2590.244878 1427.693604 2432.246806 1855.784502 793.0714706 1723.290385 2997.656202 1252.299022 1924.300838 1481.024172 2806.60453 1127.419579 2222.014709 1640.791096 1273.092928 2414.06586 4488.146597 7637.083473 2360.620796 9569.612231 2148.892969 2279.418774 3334.271893 6245.11404 16366.14221 2203.596411 5092.785712 20371.30807 6549.864044 4067.79187 24103.5787 5108.687354 4049.61547 7702.962772 2167.543123 Succinic acid 6.282020075 7.947738674 54.85990107 4.434999295 49.00525261 1.991743604 41.43228151 39.97298829 45.12585939 46.7445457 44.88594795 30.51042622 22.57389673 42.59690072 2.953283083 2.701379722 2.153901298 20.38450428 31.56415558 7.000632305 16.74996153 41.99938419 21.50121606 49.40959316 21.70097458 29.93486016 8.868112488 4.312549497 3.85454542 56.43978926 42.52693498 4.631020248 7.65791252 8.340654972 44.3901046 49.04292777 27.40586806 46.17844928 24.36551722 33.90369659 10.57355417 38.79146078 16.6559124 29.97988621 28.32706176 32.47954156 44.66852454 6.287064939 1.405581332 43.30358116 38.10068359 32.49402593 33.84688665 5.142272077 26.29957759 40.9759368 42.41447475 10.98191043 33.7249279 45.94964572 5.322714939 6.352877568 4.856019248 5.547617989 22.82413341 51.65624953 alpha-Methylstyrene 127.643495 233.7272243 134.9418804 202.3320969 126.0510402 152.752896 87.68251337 109.0041301 120.7430029 114.3539882 106.7679757 83.04290379 112.7883521 118.5719717 191.831776 145.0911756 159.2186171 138.7118203 120.8246385 181.7636319 86.87915696 103.5606132 156.3496348 106.401918 98.09630989 89.31624937 142.1940431 157.1777935 155.3800053 139.3025159 118.2732478 182.9145217 195.1336058 144.7676778 96.13976733 96.60375548 94.69372613 90.27642336 227.005291 172.4643893 206.8972637 127.6110365 179.3855123 128.3566959 109.7567986 107.8983075 120.1468639 216.0901035 168.7470859 132.9596008 104.2655969 129.6806672 129.147193 204.232282 144.2270039 81.80094363 148.9914338 189.820496 81.40006593 99.31499422 206.3900765 121.6303167 163.1630029 169.2507225 159.6041985 80.02052312 Homoserine 226.214677 81.367758 32.21260828 75.81524572 24.48813698 183.6380253 28.95256223 36.2990971 34.75165406 54.35617613 10.89375076 21.29679227 55.58038176 27.7354235 245.3258784 175.4799524 119.3134377 62.89096729 36.16830202 76.5171341 57.12834625 40.67132393 54.25680576 29.30570503 46.4231735 19.23512321 164.2925734 147.7921094 202.8498813 18.83351637 61.06456965 238.5685443 103.4574318 44.98768885 20.51765388 17.7416947 20.82257525 39.49170079 41.87793456 20.62125059 52.58835427 57.3367494 48.34881145 31.78060995 37.50788754 63.88633343 58.36370587 114.5456341 196.4792109 25.95594287 39.15094216 57.5971551 54.31679456 59.13763599 98.43238846 33.3230202 23.98798833 214.366675 27.4480882 24.41429293 98.31693065 430.0585174 238.2252964 86.97001557 50.30312353 22.97769649 Acetophenone 140.5209567 339.8777829 89.79848792 64.626652 93.51474222 118.6666016 72.4821109 7.576008514 24.38484869 9.88431157 85.4839323 61.24119314 257.0526939 154.3788517 426.3160426 68.34910669 444.1111907 516.8415022 18.17375289 96.0825053 79.7877919 21.21285641 8.59885743 71.52601482 94.5353927 62.30773341 523.117532 156.9693936 107.2659047 201.1093357 1165.064451 129.081045 190.3758983 136.7698472 28.52229275 71.41996391 101.2275399 355.1448556 151.3719759 118.3392966 141.5152924 91.45052081 16.61588783 102.9315967 85.98363383 52.37339251 238.856642 164.6044848 451.7001098 34.44009589 725.3421696 94.37827987 11.09400432 140.2116664 1307.454652 5071.580624 314.0120183 448.3299186 6552.957173 312.8677023 370.1240629 271.9991807 1916.41844 718.6454643 99.39353453 260.1159282 Benzamide 102.485639 25.93711418 11.48698102 29.47123405 13.80660941 41.61297766 9.277943726 12.7430469 11.54050683 15.16176534 12.02084936 11.8403286 13.51647683 14.18419905 73.40789096 108.7896675 47.84371952 13.72942809 13.21487734 31.78191274 11.64030066 12.64404381 25.0484168 12.8665087 13.86146862 10.71931547 32.44290702 74.34051503 28.92440435 14.25821853 13.54501359 25.61881787 12.45976242 25.36416205 13.12345394 12.9319327 14.20934578 12.55575763 8.841645911 13.82927917 14.43864058 15.0984441 16.44884445 17.49139029 18.43394669 12.16894518 23.46194052 88.00953924 138.3500963 14.93136785 12.11651538 15.48167729 14.12693587 48.55843676 12.80501515 10.66922162 14.2410404 143.3433515 11.17881507 12.55884243 85.84293647 114.8075188 52.84208041 73.89065731 15.5475058 12.80424901 Cytidine 4029.532336 10340.80993 3243.930276 5659.383338 3123.608102 4192.420452 2758.170148 3218.763651 3321.052673 3481.751352 2932.9221 2626.332512 2797.131244 3648.698284 4547.18756 4970.250993 4757.660268 3490.433064 3326.805622 5243.460679 2382.48433 2947.882474 4605.176647 3724.98935 3161.970958 2794.363703 4119.170397 5591.320497 5869.58611 3875.111577 2792.006707 5103.654583 5648.301901 4187.657922 3748.712866 3404.422836 3339.212468 3384.575683 6045.636433 3145.559803 6627.670092 4401.949534 5965.649215 3994.103627 2978.099964 2908.885878 3103.402235 6127.789986 5012.304572 2819.347053 3138.809573 3267.014729 3850.474469 4888.873257 3157.133713 2894.773611 3125.389145 5188.373436 2947.229313 2890.406456 5805.118176 2764.159682 4331.249646 5428.167379 3263.166807 2584.962799 Uridine 11.7961187 54.6344811 379.8557372 50.78234321 240.8443834 16.41685312 189.837084 155.6421292 382.3862207 354.2398254 308.2858176 152.2719465 466.1090289 458.5844668 10.9024401 36.7232112 14.92299037 592.082533 475.130715 870.7934 190.0815846 316.3163365 145.8272931 260.9492443 377.7462541 130.6630047 30.83947125 33.26646018 17.73998003 252.4614714 327.3080353 595.3392432 831.6436594 1019.845951 161.1040964 187.0952786 129.00116 275.4602016 479.626872 300.2329893 615.9499065 535.8777541 475.07834 1049.000694 1114.458457 225.9937815 352.2569258 37.56550324 15.53176211 80.83310665 501.1493194 445.3749062 427.8253646 500.8209846 849.6260218 244.808973 296.5605767 25.11615239 506.9538557 301.8545953 34.54424919 19.92838973 28.23873337 16.99586347 463.2589926 282.6910213 Benzoic acid 11.599726 50.28764555 307.8964819 50.4655233 248.5355308 8.759699542 162.013494 101.8778199 352.5180895 356.3036195 271.2851567 107.0337369 433.5232304 408.9716342 7.996895041 35.5348453 13.38399038 571.9100484 443.620059 788.2235914 153.9339114 245.3086197 146.0281933 214.3803878 315.8196639 130.0012918 25.55369511 41.65148305 14.19027898 250.0236207 294.9962732 538.3331078 760.7597235 1032.548166 190.0881803 147.7627329 72.33269821 274.1311203 466.2010574 264.6602158 629.5203148 510.620474 476.7590947 1043.558568 1127.243204 222.5348313 311.2904031 31.46231187 12.94354725 292.4327773 462.2391387 410.6225068 429.0251104 440.3956783 864.0947875 208.2715199 254.3657469 15.25210628 450.2261195 293.314296 31.01339557 17.47033161 26.17599353 13.26608961 443.4269513 252.1947877 Biotin 358.619783 497.6878815 296.9916386 555.2858141 298.249505 399.4811352 239.5229418 287.8247632 312.757573 311.2896401 262.2405083 263.212753 249.7189173 300.2424933 499.6525515 473.6554643 346.7201342 303.8020003 297.8229886 433.8937524 253.669078 246.4375578 406.9405025 336.6964325 297.8001645 224.5792188 459.8873715 469.5529221 497.8277532 316.530688 282.6575646 407.454098 569.0328981 370.8614584 263.0511598 312.1836927 291.796328 266.4016521 603.9617018 280.3270061 558.413402 408.3172023 481.0047954 319.6521543 283.227618 225.7903371 288.1589229 719.0757767 462.6144876 527.1489609 260.5791194 288.3621125 284.6915161 477.9711179 259.5254519 262.5525885 322.5788714 553.7264661 194.2329515 281.7366588 496.3690108 292.3413267 394.9157924 496.5014998 265.5565029 247.4178478 Nicotinic acid 365.7651939 76.36682311 139.51109 118.9155782 134.6802172 199.4242169 319.4944492 323.9908667 125.7244546 74.65245308 215.5636493 52.59323032 191.7256775 104.7412541 343.4249559 303.982667 166.7521175 156.0305393 101.2656213 110.3185581 378.3590971 448.5112422 54.91680187 230.3762517 90.80492394 171.340329 210.3298499 230.9594104 315.6488146 48.21493689 155.3351259 129.1909318 45.99208246 130.2618425 38.87783717 28.37672205 34.95309822 36.81266042 38.7839514 244.4310885 45.61897978 215.1224348 35.67351615 96.69458766 105.2045191 212.0504954 149.9026229 205.8100767 492.5923665 63.01686845 133.1787511 133.9684865 256.5585908 99.82682962 326.9333491 363.5323856 50.77166258 291.5249949 146.5861956 154.5300533 157.6129297 397.0184353 188.7947867 158.6348265 310.2524065 263.4116364 Dichloromethane 1666.558841 2038.559315 28110.73374 1017.159495 34614.71012 555.1090326 34154.9694 44022.41547 28816.07202 31991.17403 32026.11943 40686.07137 38487.71731 40680.81005 787.8926664 782.441767 678.6169515 29260.45409 33273.08225 5052.236321 42853.28549 45533.37638 19727.48145 54324.46234 42726.09296 38541.78393 2905.145951 2067.657376 1227.580929 39460.95335 41319.78825 2699.725177 1482.047349 15975.43223 43231.34097 50641.87728 47272.83034 40822.90074 11518.72902 40595.03131 10570.27056 29876.63121 9339.139526 28882.46064 19978.3427 45463.39937 43515.26141 2078.21236 848.3204914 49630.88121 38407.97268 38035.15292 44575.82309 3155.264911 36413.33497 41383.70146 53234.42764 3048.873447 36239.11568 46841.30049 2671.843421 1057.301897 2229.386518 1685.533271 40576.20511 48581.38295 Taurine 327.7102377 259.5451189 219.2006053 330.5618896 169.5277068 763.8447073 231.726132 160.8472323 219.8443218 253.5749339 355.9086236 59.22557329 143.9720897 90.26197309 782.96129 343.2102274 238.580192 261.8622497 231.2680353 290.2075622 224.2534292 343.6733076 131.3731894 136.1248082 100.7217544 95.59337063 347.1696244 477.6769371 477.027168 91.18602501 95.80384096 444.443793 480.0304548 187.4839571 49.87957322 61.70802415 62.95933862 36.88151274 193.6159676 122.7308882 193.420269 202.9771712 187.0816579 129.8265605 94.8594883 120.7702671 147.4910066 650.9589208 690.9605766 63.62167928 116.0024671 78.29470859 129.5134872 214.3517574 593.7740528 110.9891044 72.26603006 443.8496567 150.1683794 192.28397 338.9138591 417.6216618 248.0978469 278.2536844 217.5569401 77.84577673 2-(Dimethylamino)acetonitrile 40.40596001 55.62597825 39.99611649 90.6624233 34.70614082 44.20651414 27.05940054 36.39683061 45.45266803 38.15870583 21.84977677 34.81240069 24.61517368 43.40015469 79.10489733 45.69134881 69.65330059 64.87691476 65.61157711 63.49507767 24.63510164 29.09729752 68.08509089 23.57945944 43.76002763 33.45740494 49.44597897 54.49542275 65.37707263 43.6748838 26.24024634 81.11869202 72.9075067 41.23661896 46.37485645 26.78910335 59.99421294 41.35605477 76.05423552 55.66023599 85.14385622 34.2490618 59.98427276 38.41612204 44.53889513 32.40056425 37.25596379 65.56556507 55.37979806 30.99124877 25.77244798 48.76578302 25.74145133 52.80276895 56.00016273 19.15297459 45.51315168 53.40114739 36.65143382 39.29693082 70.64698071 53.09348556 49.74327465 48.44846098 49.24530023 45.16163066 1-Methylhistamine 42.62709698 58.66438398 41.72509519 129.9115853 36.25934938 46.06919823 29.08917273 65.09225254 48.751227 40.16723345 25.23193538 38.06391776 26.2647875 46.76177319 84.04166137 48.71475653 70.97604306 33.99010436 69.46621477 58.05288722 25.76645892 30.89046949 76.74117327 32.45132725 47.22248303 35.5244189 51.37971987 56.95523409 71.23027199 45.68590049 49.73557524 71.12214222 76.2025301 42.60154507 49.26687988 27.89555977 64.5198181 42.53379169 79.91845284 59.68575465 89.69408083 35.96164774 63.52813193 40.29866651 46.52971991 32.2687023 55.68644129 65.56556507 57.82671901 31.2657225 26.59535072 52.27897165 26.89711918 51.29792294 65.18017629 20.11752842 46.37807133 57.01854472 39.05388603 39.29693082 73.43417394 55.86554304 48.64566169 48.06902264 52.16561234 43.52231143 Thymine 254.355562 13.25910537 12.09711914 14.24988002 7.166121582 56.97290652 77.99200018 14.92856563 5.92561148 15.13182799 31.71610575 8.815532923 23.99520982 7.577411183 113.8989002 254.2243176 46.64531993 30.28102037 4.868506876 16.31875078 37.57419747 47.57754023 2.165228032 49.89323647 16.8453866 14.03669607 47.58816975 20.99697594 45.98277349 5.868855544 14.14948436 16.3596326 7.640880228 12.05757966 5.337894841 2.372776181 2.112660843 1.910238783 4.538641061 10.71855977 5.148803794 15.95676124 3.595704246 17.28643824 13.94361695 9.437524787 29.23775532 18.83699792 49.86005053 11.32383276 21.77953035 13.81270174 18.24636426 15.56446148 80.85486043 55.8374291 10.91477478 40.43247958 62.99810126 37.17402063 18.19022682 882.2675201 82.27947983 53.07573382 31.2617 16.58256679 Dihydrothymine 125.1873803 61.86303732 51.58167971 43.05643002 43.9171215 39.71338516 25.73907713 9.902678176 42.30518093 38.27031537 42.8546349 9.549743383 42.55455397 26.11396862 73.82868195 112.0660116 43.64147482 16.73819374 44.22042164 48.20463882 27.43332755 44.64219954 26.22742899 10.45604834 33.7699203 10.14892473 78.10333235 41.79207667 86.83098256 8.961470454 22.01327292 58.21750366 105.1913817 100.9744473 25.98737059 6.553700337 9.299146326 77.3508788 78.9197011 22.94720036 78.13409093 26.3309742 80.94571955 82.14798629 66.67785268 26.17072134 25.93400428 45.19022597 88.59399587 33.17499754 56.09761281 40.84178959 30.46299448 59.51681284 143.5552891 120.9672153 14.0977507 186.8905021 161.0776034 21.89577384 152.0697097 135.4517857 104.758795 95.67509823 81.46455798 20.63311517 Pyroglutamic acid 669.8028546 502.9690765 156.5023216 456.4349497 105.933191 662.6762615 817.5843838 21.18529543 108.3283434 172.6859699 97.25937423 173.0809484 342.1499228 168.3845717 798.6307155 705.7210729 310.6228724 185.7180925 132.9460003 338.9242833 321.0444067 98.34685844 358.4045167 111.8682908 163.611614 117.2143491 1004.306275 1032.573507 965.3189599 63.49743271 229.413885 720.1924592 413.6736041 343.0366935 54.11553778 44.07608089 39.44946323 146.5406681 279.940738 91.13802337 219.3849753 205.9269391 336.8171662 172.1989984 201.5834842 98.52520667 234.6061078 709.3115626 953.7407024 88.45230253 258.0248695 286.4189711 199.4974949 202.6335892 190.7682488 195.5227958 63.62681863 839.2639324 255.3149981 105.558211 609.1591413 2020.938962 1583.30675 624.729218 357.5415731 59.08681057 Pipecolic acid 946.1767021 281.8849312 151.7266135 273.9802106 139.4718605 579.1057124 511.9829254 116.1123092 264.1422404 283.8964261 238.8333558 113.4904789 278.0038343 154.6247695 926.74028 1208.761203 936.9796607 460.5882483 273.1136562 438.5313479 289.4060944 170.697923 255.2823681 19.40452913 195.1631209 218.2787167 617.6822104 739.9898728 730.8260005 87.94037626 203.1767201 1006.478853 324.0448946 390.3071802 50.77917817 10.19361664 10.41632618 59.8452126 167.0633296 280.2538184 189.111119 427.2186714 185.6699296 272.2369211 359.953325 129.4460594 227.9428148 530.1485364 1353.817519 103.7293913 393.948918 310.1379447 320.0157744 421.0209745 608.0434136 134.2846274 63.96193768 802.1031 268.8970156 241.8375332 601.9873591 3165.538199 1432.644355 1171.057294 259.6424787 130.2833088 Acetylputrescine 154.7401692 38.45281106 176.169484 19.69246632 72.17565574 136.0810608 434.0130875 79.42370576 59.61990469 40.26690497 82.33147878 60.36731252 55.03348545 17.28198338 283.4552704 152.6337388 140.9098826 84.25079667 72.70315863 42.67174825 82.2657155 69.64841958 50.54534841 43.22606806 99.07087916 86.10501777 54.157559 46.23321043 38.92900597 46.18629052 62.92660923 53.34744108 13.29069563 37.39500655 54.96883366 20.1299952 4.032351467 24.67351464 19.16850231 39.0402742 19.91561927 41.03083233 26.90291035 30.36376776 30.33649877 133.425266 50.20272082 41.7065679 127.5866489 43.26131893 200.2182073 41.80068839 27.9172824 49.194626 68.408107 183.8911139 55.66181227 128.9528954 302.2708452 42.04709226 22.28179464 305.5822673 85.27854465 103.0477272 127.428903 15.70814057 5-Aminolevulinic acid 13.1647812 10.83453504 7.43218736 12.33874081 7.483040606 15.25900435 6.913410863 8.200186962 9.175166106 8.815886245 15.22151243 4.587355277 10.50029374 5.628329151 21.86442419 15.31904584 7.539068921 10.5115971 8.28489234 15.83130581 10.5972796 16.6198035 6.764571453 3.987705398 7.008153801 2.177643627 18.38553879 9.317590914 21.76489353 2.890884795 7.965595295 13.55708741 6.398830193 10.04104982 3.249425045 1.322080162 2.091819418 4.895411587 3.851645151 5.348477264 4.870428358 7.03783948 3.430603244 14.045001 7.99982522 6.619532499 6.786438267 10.15176462 8.54358005 3.92263041 7.674767624 4.69888381 6.369463829 64.69302287 21.6221283 4.650014138 4.100046811 6.77530591 15.48536562 4.245403301 11.33183025 5.347172271 13.24103468 10.86996002 5.997061147 6.258426157 Creatine 1688.897973 994.6598947 1430.116823 2460.663126 628.6977387 1626.736366 852.6141957 253.4972105 681.442887 629.444718 1053.798038 250.5026318 600.6989551 2005.831901 2060.450718 1305.103033 1212.200328 733.3327164 682.7600119 2143.94167 5103.704091 947.5043353 1487.969225 472.4695424 524.4539305 368.3725588 1509.827235 5132.172051 7252.415617 1002.96984 430.6629525 5997.106055 3271.653455 2243.67976 470.3729397 334.1189244 208.0857354 1590.680816 1171.93632 511.1620023 1314.492092 2651.934151 1228.335465 945.6342548 817.8949568 497.4229817 478.524106 3527.35008 2297.159253 420.8430063 1368.598851 574.4921205 562.2923714 3781.859468 1223.099422 948.7107026 548.8571278 2763.051801 1498.217273 939.401354 4660.381434 1646.88532 1327.833318 18753.48581 850.6173352 542.7797289 L-Leucine 7560.316976 2325.903337 698.5081151 949.6952239 608.2435536 3990.716265 4471.163164 1974.60306 696.2930986 2759.408381 1924.715898 1163.473528 2993.900235 947.3617145 6711.573104 8810.31648 5133.923604 2162.929491 551.0820624 1363.264822 4718.033312 4660.262547 974.1633109 1029.664326 2872.907669 2096.928475 5186.397928 3342.866934 5659.310638 178.4227482 1544.358089 1367.843391 1255.759938 1464.831171 118.1137739 170.113009 186.176671 191.6466717 466.1760401 1328.821663 805.8011911 1476.199596 425.0087973 2202.559376 2836.903298 1606.091605 3041.5191 1711.417012 5394.94384 781.3361344 1003.514524 2266.129477 1638.591132 1369.807729 4075.513591 3075.924156 391.7515367 3692.798869 2887.499529 2224.779583 2102.736495 19926.98853 7055.860018 3739.702382 2086.749814 1382.711172 6-Hydroxyhexanoic acid 18.77874399 3.987028735 12.51356062 19.77419793 13.83452494 4.409514393 9.718954437 11.11108586 2.439702497 12.47834788 11.22893971 10.06416924 10.04279444 13.05053545 17.60673896 17.50977522 15.02959523 12.53328764 14.14609353 20.2668422 2.735432966 8.844602776 18.13415446 8.887096273 9.549947309 60.74640677 18.80659121 18.40957434 27.50559455 14.74028071 12.60106571 4.880890152 23.50495444 17.23855724 11.8851282 10.0150569 11.03758218 11.14479261 28.34371236 10.35114183 22.01204765 14.76631904 23.70103177 14.78423547 12.31249173 10.12859679 12.07525174 23.16989618 20.03534966 14.10895861 1.845043733 14.47599182 10.44169053 15.20249479 12.92727376 9.222740832 11.69453042 21.480312 10.41423985 10.89177971 18.10913024 7.499452673 15.42667344 16.0013225 10.3906345 1.671555997 Ornithine 6858.682533 2315.66861 886.5531606 2307.954627 1143.304342 4844.436609 7452.240203 423.0315928 2227.570408 2804.642204 1641.962873 3562.628789 5330.414213 1838.063141 815.6364598 9297.91202 8908.639905 3024.688428 2032.452104 3048.391334 4558.281761 1452.295619 1333.577616 212.6052836 2330.513035 1757.435893 7620.620304 4196.465592 5104.393593 683.1064521 2163.435396 6206.162548 2065.809295 1330.864415 144.256123 1078.756435 216.9830252 877.9575216 704.5072143 2037.893363 971.0919492 1739.840661 785.9393209 1113.404308 4811.446807 3066.884015 2634.004125 2334.898687 5620.754326 850.5322345 8708.173756 1917.192025 2372.249791 2749.114757 1716.842131 3073.745289 1167.632029 9427.788866 3000.096424 1582.54008 2943.6152 18239.08972 8185.125595 1204.827385 270.8714049 1930.612551 L-Aspartic acid 430.6162775 222.7024716 32.19199065 105.2612422 13.61226237 333.6241276 38.87541389 18.13814722 37.0718123 15.4826019 20.6695589 19.21697632 20.63873775 12.95311144 294.5093652 292.0347101 141.1679036 18.8627148 24.6550018 47.42330389 47.04522063 14.24304122 41.75795462 11.3848368 15.82864179 22.23693608 226.0967167 230.3669003 216.8219681 5.926007434 63.21904172 266.9417663 69.37726837 36.65675849 6.513162818 6.751202431 4.401569691 23.7733843 34.4658794 17.91414644 37.6820456 19.50756976 70.24726166 20.66343227 14.06158599 9.639589321 15.79629508 258.3378006 331.6551043 10.19368957 10.79493163 25.16719234 34.65431392 61.27000869 17.71303714 13.03588352 6.937077079 382.2044788 16.29556839 14.17439534 267.7276184 644.0195187 416.8107637 215.5961275 19.39712857 8.98736712 Homocysteine 1.69521577 28.75726196 41.56162346 2.077401675 0.640192983 0.880125552 0.483339244 5.895358779 0.662191081 17.786801 0.565645015 0.527091602 2.158374756 0.606599794 11.74913919 0.962959715 0.893152247 13.64072207 22.45850433 27.54692661 0.501982582 0.538552525 0.836673861 0.524979078 0.531067552 0.995450705 16.85225518 58.10452554 0.972210825 17.83622672 0.588484816 1.013705366 28.33348196 0.957274649 0.612636702 0.554033883 1.012585594 1.361714455 54.0101285 1.189297547 2.206500341 0.773925252 28.48601983 0.753199 16.9484406 0.561376773 0.554920141 11.37607136 2.924145154 1.339882004 0.532230156 0.654134362 0.613146521 0.955792505 21.38384868 0.466087526 0.594881067 25.61347766 0.901691064 17.55707267 1.032291568 0.731662825 0.905914963 0.961587404 0.656098564 0.540514099 Adenine 68.98299882 79.68552665 27.97653735 36.43815889 4.925734463 48.58428642 7.345820494 0.541669973 12.43492956 47.96531087 0.693062313 1.816932181 30.83830616 25.45939236 79.58521761 58.21688235 32.11568938 23.95999104 15.98148555 40.45081603 5.419595115 5.96185912 6.433832966 104.4999794 10.06087002 1.376750585 30.12054436 50.65900733 235.3565325 21.69081844 43.99556722 58.07562465 53.33746073 84.34106133 2.936924162 8.45900651 3.327379243 34.05759809 78.04867288 0.879596046 100.6398926 17.04231095 47.65625506 69.42876611 63.79102209 27.77038796 107.047729 62.64245869 116.8599727 45.88790451 13.55179079 61.76732525 59.09824445 82.82647719 117.6070069 120.0334745 29.09371517 170.8368782 89.15032444 7.740973062 42.07960997 5.901963253 115.7915341 168.2801568 23.99860385 1.188209045 Hypoxanthine 288.7461105 135.6279767 47.71502139 235.6518497 24.19474079 109.439303 5.58676856 3.217238019 62.00288956 165.8251913 3.073817225 5.579690747 76.56315436 62.20799233 241.7522496 461.3306606 197.4833454 184.3304624 62.28599741 230.5934356 3.854217648 6.569735786 11.85267864 18.35268108 15.56153393 2.47546155 371.8122318 202.3236 315.227163 36.5533943 16.10038169 23.16802552 135.0306683 317.2848582 16.1283497 16.19840914 13.0736937 21.7000744 172.5591146 5.470652084 191.1500807 88.76948638 134.4846243 214.0040888 155.5676009 51.09477109 181.5291967 255.4259022 509.6151236 64.07948546 19.04622662 121.8976101 104.6621844 96.54854885 199.1336969 121.8054798 39.62578265 295.9028251 151.2263389 5.907908957 55.00808476 880.2746628 220.8837311 62.99671523 38.43837035 3.614729971 Tyramine 13.12230652 131.5141575 2.974522626 29.04861794 2.829869555 49.57683192 5.424758441 1.709561472 5.33765872 1.63391504 2.895088658 1.561340016 54.7889012 53.08265694 83.09286133 27.77270289 167.6230828 98.27224569 5.692413585 35.76844452 1.631106688 5.058418464 2.678831372 2.095054684 10.81855086 1.546421403 141.7065281 57.44013378 50.30191875 65.933789 455.9970059 52.5874732 15.11640816 1.113346303 11.79315925 0.87553185 5.80858753 42.81977766 3.210661136 6.41055423 3.78641267 29.6555463 3.336724488 2.462842643 0.53711931 20.81435967 39.44397204 65.49614927 174.7505376 14.96274311 281.2799128 2.506932616 1.753784771 47.19185638 529.3939289 2040.369643 121.6852705 162.7515873 2527.404069 119.7972657 122.5376936 40.11770372 734.1537961 286.2682266 42.07991223 47.82059889 Hydroxyhexanoycarnitine 73.62167768 1.29076951 4.795461043 6.375741188 1.403054094 24.65345239 1.638936781 0.634358922 4.632007565 4.332803594 1.502835295 36.00483636 35.16116066 6.244557818 73.72502601 96.08955708 58.45845561 17.88853718 3.287697315 10.85139773 15.89458029 5.240323043 1.451776006 7.403577357 17.71059526 8.939932065 17.26075608 7.554260983 11.83729593 0.583547961 7.23497503 2.661264555 0.936044458 5.470753449 0.468791106 1.219164459 1.320157445 0.473307812 1.005892406 14.65041564 0.947134046 11.58512255 1.277303905 6.628358796 7.776799249 13.96815675 24.01025508 5.319404398 22.90066015 7.627136108 29.49645841 15.79519902 13.91959004 9.181110692 23.32297712 25.15252047 4.003532456 9.36416384 12.99873577 24.43068691 53.95465724 129.5953061 25.93546091 41.24104751 34.39885571 14.97576744 4-Hydroxybenzoic acid 12.20245255 10.7853471 6.188568526 16.12825977 6.697750821 10.13345524 3.741468851 55.59462147 4.550975675 58.54993172 4.658479044 2.227078082 47.15468872 49.11374203 7.907183227 3.285221875 3.598799461 60.30912376 60.55532522 5.321032799 38.45782584 3.617428076 66.57206573 2.939575229 41.67529482 4.014869045 81.42012806 84.000834 10.79967659 5.678033347 53.51751364 9.220665009 10.94355509 5.0827295 48.54869688 3.342450063 46.49652756 50.44450367 7.800529602 4.18461676 11.93382553 73.56003763 10.60070081 52.99765974 47.99370463 2.000104781 3.773945825 9.803261377 79.03824669 42.23997886 34.71997769 46.38641603 51.38826524 77.35740722 9.517528009 45.27394053 53.78155837 7.163096325 7.509201005 3.185814039 12.10192611 72.15864035 8.751425135 7.437149337 6.033904413 7.990252627 Urocanic acid 629.4610732 245.8911443 99.57419866 152.9206097 78.8915043 436.5146003 68.84257059 322.4016763 203.827993 158.2637946 127.6841397 67.51000729 289.2953403 51.70710663 756.7273642 514.2259748 640.7902498 391.7697776 223.1504734 235.0525772 220.1180616 73.19499597 39.0733448 327.7337625 142.8463662 158.214401 303.0024688 91.78483124 312.6072531 26.1811279 275.1325141 251.0927404 286.9783519 221.2155544 26.89374684 26.7739462 44.35214995 34.88407222 90.54560364 197.0238121 142.6091254 183.0122386 84.68304247 246.4873501 207.9892736 566.714221 230.4593255 174.7144463 309.5288464 59.36553271 91.2563914 90.18930334 251.9515053 551.7447266 726.5962369 105.2894067 45.14789708 1113.590785 118.058658 113.6954039 213.3766293 989.8464411 485.0464856 327.383561 187.5598742 213.050137 Sulfate 13.02977879 22.28295968 160.1434022 18.02731559 185.8597874 6.821785315 190.1142922 261.7625345 159.8438051 177.0207352 179.6760584 246.6211315 205.8703406 251.9249929 7.507997055 10.75583158 7.571630423 170.1145153 166.7865878 83.17047652 252.9471084 267.9736198 114.1346293 277.9317014 301.1844602 256.6705646 20.74775195 16.01229333 12.6676164 237.3730119 246.9770144 79.20404464 93.65291957 93.66192731 280.1613686 272.3237756 290.9677583 241.1911967 93.45855517 264.8763035 95.75759888 184.9863982 86.15753233 180.848606 98.04657849 302.404132 272.4035081 21.67245549 6.544327727 334.0688868 260.102618 261.8301454 327.3150006 68.81650466 235.328358 253.5570868 396.5883486 31.60688463 266.0149254 358.7888215 25.48647161 11.01093653 21.68152839 14.70964413 313.7706156 299.7648798 Methylimidazoleacetic acid 289.64725 12.76080463 60.464547 25.28892945 35.86615698 288.5643452 287.9647453 50.76098124 25.59734776 51.51356301 164.9474455 95.80342661 190.5504301 12.81302955 139.0181958 216.9297639 31.20379721 40.07546203 16.39266602 31.93963879 108.3218711 47.38857206 9.335132715 61.2677727 68.1259323 41.28831893 32.04648333 101.5730847 29.36423616 14.81516868 56.98257692 82.76917434 17.24724657 94.54958163 7.862934014 7.905006417 7.687313809 9.014708007 41.60299589 47.15026447 29.50946231 36.31155519 44.27580651 22.58616529 58.63259573 100.934536 27.15979607 48.10424292 132.9755353 36.39652833 112.8106234 123.2804443 41.62664137 34.24084091 36.37447149 139.013602 45.73883704 29.89137234 142.4191692 141.5842485 126.7981664 461.7667806 172.6401761 44.55965412 42.67430233 150.0267254 Proline betaine 42.23650814 26.54011817 715.7505139 81.78544237 13.22842934 19.03420933 434.4761313 10.41853108 600.122455 44.5704495 46.65026834 24.14381366 48.72645772 13.92857344 31.62257608 21.27513087 209.2984592 79.5239545 674.5343471 284.0395134 33.2248331 233.5057287 61.73427653 90.79517812 586.2584584 163.4437841 22.30195128 23.12928609 66.70167854 10.04905651 17.55591084 14.67004997 9.92359634 271.6860773 121.1271329 5.457465701 348.5142651 79.13225016 114.5438009 13.076726 154.574284 13.28352952 104.4621492 863.0444058 371.4166888 9.860948905 82.05743506 20.39963644 32.44992764 77.06856542 50.34023075 12.10382234 13.36262704 86.63081905 211.4768091 14.13541302 12.56957864 42.78589465 13.740343 33.54447227 39.77701626 35.59272015 119.2610258 46.78734842 83.60996306 12.12800573 4-Trimethylammoniobutanoic acid 1043.72703 333.4458732 498.4140001 1044.137394 171.1752787 998.8274657 588.8897511 194.6671351 445.3342457 241.3122507 234.6877343 178.4555547 229.5174713 93.59245626 1665.436599 983.9085356 809.1025639 516.8557091 485.3896202 1079.945433 846.2484573 896.8964946 100.609373 296.0483142 281.7406771 247.0460309 337.6292619 428.5201587 1130.032958 89.44162841 253.3025895 229.7738631 155.1986457 160.1085923 78.16440039 31.04697988 689.1360714 85.59567335 88.93906004 237.422851 77.94373677 224.3525546 97.44713485 138.0205521 160.874077 349.7797916 344.0232098 498.6931748 934.4533765 106.9369095 228.3136082 124.3718881 204.1197402 261.465807 576.43522 251.3509627 135.2361614 443.653667 321.0754408 325.7015509 325.4597639 892.0693959 383.9684964 465.2294971 389.0301976 262.4114026 Spermidine 52.68434743 110.4995169 34.86679502 8.706037445 28.19796123 10.30659151 106.408471 10.17488672 20.30658161 135.7845281 116.6941125 19.45079335 72.68732083 17.07219683 36.52892292 43.44856192 123.3826726 102.8942206 16.71398752 17.87143024 57.66751376 43.27859197 10.28381643 192.169818 57.85111218 20.67086979 55.65150963 35.21491414 37.37932855 43.77827791 291.5617039 10.22101251 25.40122009 92.8365029 10.00210229 16.29655349 11.59070253 9.837697452 6.577511707 11.28067847 11.26145252 66.38249433 10.46114302 140.2680226 139.7982878 61.3716934 238.5612118 15.34443023 189.1237963 192.4397287 65.90628005 268.8899448 240.8229991 45.63198812 171.9080859 266.7739881 33.98105512 70.2420741 264.5045632 28.52524635 4.703872008 70.49851607 25.02358998 22.32700414 64.5759752 17.33424312 Oxoglutaric acid 1.628449626 94.25543081 0.638173625 2.467110188 1.075328838 1.41244111 0.962801584 0.68417522 0.973322887 0.712180731 0.791906643 0.850078202 0.775552106 0.653441687 1.126308753 1.137800215 19.71586693 0.815712581 1.043618339 1.055612442 0.60814835 0.853759963 0.599762069 1.30415873 0.905496272 0.891334805 0.974166848 1.093631069 2.648958517 0.536796208 0.604259235 1.688836254 1.435996533 0.903861562 0.651992751 0.426658647 0.651577298 0.389251321 1.307662491 0.627404537 0.753106268 0.961520099 0.646284557 0.840921468 1.651857392 0.761509848 0.847320906 1.894531592 2.88998284 0.422235869 0.813410852 0.490293083 0.852560698 0.924480347 0.952516187 0.668400205 0.683622245 1.168540105 1.136094505 0.552247441 1.379463718 2.320848839 1.567567878 1.195398423 0.832469935 0.690291332 Coumarin 24.10269107 16.85339323 10.13009389 11.51975178 11.01632981 14.12155898 16.49128479 9.243093665 5.904643184 13.91119087 28.79539585 12.23151407 26.97772198 3.507828793 30.87651251 27.8205228 19.00676227 11.75203951 3.255732643 11.9326614 32.10669707 33.34185174 3.419005834 13.90602715 29.62696557 21.27803287 32.45335978 20.57496734 20.73683995 3.925489915 11.26662943 19.52247101 5.269561318 11.46421641 2.557908962 12.09915339 1.309124483 13.22791213 2.796792252 21.54268775 6.924009066 19.00360865 2.994276314 12.84548063 13.86822946 8.749935513 14.72842379 17.85236367 41.67812054 5.267003146 7.815159114 11.42261613 10.89233628 10.04806051 17.08246342 25.02548595 8.915668611 21.64042609 36.06373841 29.11868032 15.78795024 37.02109125 40.15753253 37.11932554 18.1275053 33.193861 Adipic acid 26.64400809 94.4961094 2328.417412 160.1616892 52.27749968 68.63042617 17.87130347 42.94580174 20.88892037 14.40749276 41.53469393 32.72034814 21.27142244 23.08825586 29.59992277 35.3568493 38.29253958 109.466034 19.91291203 173.641125 31.07019408 64.32671882 50.65056508 31.56836654 181.5494328 21.84794588 30.84641614 30.89061113 85.65230887 14.51054095 14.31709256 34.51245281 25.75932172 42.37103667 347.242954 32.13661884 40.84218131 2360.058532 39.4600752 45.88357951 37.0013346 43.08331678 43.65070081 20.36786262 19.53090421 17.94869692 33.22440511 89.33524141 80.48234215 208.4285826 27.27246752 8.812216647 44.13413911 451.9033257 50.66089054 35.87880306 44.81507486 808.6008412 12.79288155 38.73316748 38.92748646 53.42637964 267.2914933 231.7355919 129.704762 34.2660302 D-Glutamine 810.4138725 598.4858858 171.9460783 438.4384806 146.0362039 726.9706987 889.9352435 79.87703371 150.2828952 258.410177 128.4212793 190.4651106 399.5879809 201.5218916 880.9290827 834.6007889 367.3658621 229.7953212 182.4550561 355.5957563 352.5470122 131.6280235 394.6623605 31.74157167 205.5006845 132.1213997 1195.617744 1148.036561 1043.085736 73.20244997 222.2272985 841.5580531 535.4698086 494.3910429 71.03183531 52.24040536 42.16922554 216.5617335 382.3332773 129.2452594 327.8934023 246.4853904 514.4661656 271.0637327 286.9898546 129.8443448 277.8824946 810.3725151 1156.490605 116.8669001 283.0033308 349.4746905 222.2908705 279.1342931 328.8355428 278.5740126 79.98403187 1037.646934 379.3782159 268.6567101 759.2614946 2194.234745 1810.218849 709.3092263 471.1762572 85.00081558 L-Lysine 1001.392533 454.7487246 272.4181404 370.4831255 163.5842223 619.3366628 531.9169287 130.375111 277.3488336 286.4734265 254.2459118 124.8969778 290.0335343 163.0100757 997.7647905 1288.562704 1013.192944 526.979045 285.7094476 478.3819338 304.9000137 264.6202419 275.0506184 29.39665521 229.9895191 249.1590776 662.7243248 774.3428064 800.1618023 127.4379022 216.2144519 1057.547984 358.5790103 420.0951619 62.40745095 30.41750091 115.5070241 71.35066467 187.5940988 272.7274571 171.3782302 446.8458569 204.556751 295.0662805 382.1338367 142.1379574 233.3475035 559.3116 1431.41365 115.2632248 405.8520431 326.4398754 336.4001744 458.9094051 633.0498425 209.6819969 72.76937184 849.4858628 379.0067798 334.000297 639.012728 3365.418612 1498.345721 1244.058794 296.6837628 140.7216822 L-Glutamic acid 1443.161159 1354.634684 76.01885082 804.3910449 111.2322454 1113.624996 273.9343645 154.875361 332.9552181 170.2979162 92.1075128 135.8166048 181.1670156 158.5244512 1476.891424 1211.087277 618.1482138 305.4240585 330.5490721 624.1962854 235.7729608 114.6131197 212.9409916 101.0628028 105.9377522 57.94313155 854.2720115 880.1333115 858.7306982 82.59231631 345.7107513 1424.177044 551.4918938 295.510165 38.90023687 62.15937356 75.19268902 112.8782153 239.9739794 161.79618 249.3546431 251.4956292 259.1435545 242.6304664 152.4158016 177.7604572 214.060589 887.3392747 1380.000612 65.55786378 96.66504547 212.8723196 201.9536373 348.9464991 418.0113959 136.153701 70.89749089 1227.938527 139.0107008 166.9128967 404.1505713 1699.267205 1215.515227 627.4270055 239.9594992 164.399922 Carvone 704.5001425 1311.394354 546.7219232 981.8153094 664.5289759 796.7387215 467.9825657 609.2607071 528.533098 582.0007859 536.8263111 512.924032 626.2033007 364.2016325 715.1938691 810.1635689 675.4072934 653.1654524 613.3956546 771.8548406 394.2894119 368.1847988 717.0417499 405.4983823 592.8745176 234.8247842 496.2283299 888.7535185 897.1855354 777.7745086 705.6155766 802.9378361 1573.632039 825.743725 571.7955345 653.2323751 512.1651451 726.0594705 851.3329735 816.6633384 1047.822227 547.2038974 939.007578 530.2105247 375.6140754 590.1046681 592.1142813 1130.36209 784.1754633 620.5573753 643.3259737 500.8900066 783.9451283 585.5278194 539.7085031 372.7088988 611.0708864 691.1386921 368.4404486 515.8507434 799.8511919 709.0361413 784.0766439 767.5316158 520.9049335 744.9097223 Guanine 262.5142682 5.552952076 0.502974035 3.214619117 9.862277408 4.527990225 1.033265051 0.398092032 24.14030693 23.4312115 0.389672098 1.157878734 34.10951668 32.08493312 16.43270802 202.8264434 117.3365659 36.56830164 21.1788889 4.293631482 0.905054928 9.880362847 5.659465707 7.579093587 25.58870685 7.270111033 98.63261389 3.867746554 62.62745694 0.442928182 23.09478864 5.648216833 1.483900244 2.850289926 1.888834879 3.997378364 1.874214623 0.503513355 11.89442265 0.761368043 2.780452115 1.554219497 10.66404799 56.27062143 59.82457234 12.32834746 46.98380216 3.279690192 9.254530488 3.702100696 9.744326034 12.19101164 6.871069053 30.48492732 18.84596098 104.2437105 7.09008481 30.22275399 20.47268759 1.150096512 4.892122691 298.8828477 73.13497353 8.144961831 9.264876809 0.80572698 Xanthine 13.29409177 1.189500106 0.898954727 1.958402758 1.057750524 2.480820146 1.000778555 0.372257822 0.809767982 2.387934198 0.30314681 0.281625018 1.481860285 1.473697469 4.845965127 8.455297561 5.510391233 4.22747359 0.992344344 0.471529969 0.434339343 0.378795453 0.811515911 1.564581018 0.643266088 0.260047256 11.15206415 2.373994956 3.790398521 0.443187493 1.614065485 2.586645945 1.490745722 2232.701889 1.252719912 0.262249716 0.722650219 1.567373959 863.8619193 0.724247658 1168.432651 2.710511291 560.326298 1766.91543 1804.317323 1.964720001 6.781624977 54.71827828 11.3657872 1.959171541 0.455878945 6.396105588 2.748939178 3.793776951 5.148643878 21.00242739 1.442544056 6.498125762 5.151595807 1.919425745 1.149822492 166.8164703 3.957561758 2.962285875 0.893633028 0.632808004 Arabitol 29.60213859 28.55628743 11.80791122 7.507207652 6.913214391 32.18769167 5.810972589 3.2849392 4.107782682 4.901819393 3.496004016 4.422715235 9.200056228 10.10477625 72.17102816 35.02694827 49.3195309 11.14469751 7.897960632 11.19379658 5.961717845 9.425519667 8.82368183 3.871416988 3.635393078 2.163465696 11.62469138 5.978060851 13.16472317 1.983101545 3.90245132 7.76575404 8.451181036 6.997555928 4.157884565 2.570233212 3.175420018 5553.147522 9.071745223 9.959228058 7.643473542 7.226745072 7.895791058 6.477655794 6.301612572 3.611542626 4.817239758 12.34633661 22.0123758 2.999485353 8.892019621 2.726435381 2.735963567 21.34559795 4.629858787 23.84141664 3.355553715 30.5884662 36.65344674 3.849823566 11.79042153 47.61426682 43.4979185 76.00653199 10.82959006 4.31544697 2-Pentylthiophene 1.893651024 1.220392642 1.677039005 2.222031759 0.786489336 1.718499439 0.605273244 0.935218522 0.57298133 1.257071375 1381.018748 1.169186227 1.296604254 0.863450818 0.989466107 2.236237592 2.057304378 0.716416322 0.834099974 1.994364934 0.564773298 0.723257498 1.707372725 0.535320204 0.779086078 0.845605494 1.775646932 2.108207953 2.436471574 0.870751878 1.294209452 1.855289328 1.450223121 1.9772982 0.795148151 1.15071431 1.19461777 0.901739587 1.117270445 1.173388367 1.748218516 0.829766773 2.00926947 1.570863629 1.482371383 1.208954253 1.214960784 2.947559293 2.287103461 0.832149106 0.866578993 1.383895744 0.691405922 114.1947506 0.967994887 1.241579973 0.819704261 1.680176136 1.030372614 1.207441787 1.198462124 0.735732374 0.907097469 1.78497218 0.709218773 0.668843891 L-Histidine 276.6614225 92.50967056 80.00484484 316.4192259 99.96820122 390.688495 137.2085383 48.99152664 68.58366332 78.08696376 218.9603842 39.87506892 171.8566721 88.54931255 494.8179316 234.2293126 289.6127725 138.7948596 76.47010963 297.9820322 76.18312654 66.39582343 125.1831929 38.55355735 121.1764017 166.6823895 422.0255542 641.883816 515.7881006 43.1445771 155.6977777 905.8752338 222.2895994 175.8745213 16.15833521 15.63868346 15.9803565 33.64622906 94.95637172 111.8170046 95.83425817 176.8698677 102.6430352 86.8647021 97.5110903 56.98583408 109.1160414 409.7290419 727.047992 47.19259679 35.07840306 124.296201 132.2164058 215.8056173 162.1471063 65.06788178 48.59391281 581.557833 82.05204939 173.4155253 693.7849615 555.7137753 1312.953839 831.3755581 169.4778259 83.82693989 3-Dehydrocarnitine 40.78183933 50.85524738 31.1186617 54.30444948 31.43866453 40.79141658 24.87688583 34.28607194 35.2457529 32.6819119 23.78408726 28.00554318 28.21828317 30.32165409 45.37853556 44.52293548 38.69464086 32.35738663 34.74857413 47.49733379 24.62429387 25.03626681 40.08918404 34.18628294 25.35516939 28.07163992 41.19271124 50.61386487 44.235792 31.11806061 30.10314865 45.4506382 54.78163293 36.93035832 28.89030898 29.78740621 31.35221121 29.55912014 62.05803889 33.39637671 56.22351671 37.75511947 44.39443786 40.3021005 28.60000343 29.35467075 31.25131666 54.83532391 52.60243267 30.41722373 27.9198043 32.62033807 30.27726071 46.39383557 36.94006283 27.24627279 31.63439643 50.88535898 27.70677208 30.27061497 51.81941534 39.23566751 43.8146974 47.49522276 30.59558339 27.61380065 Aminoadipic acid 435.8660673 500.7223352 77.73107454 214.8282224 106.3355325 190.7748068 115.1013744 9.630240836 49.2063949 50.4835585 77.49914731 243.8830034 204.4189872 143.4412262 340.039671 495.4639601 206.6715694 85.04373804 51.92165703 189.6522279 63.21956423 71.73633051 40.62459389 19.11899302 149.4464075 66.49694865 158.7809112 110.6573459 91.02826634 21.67194721 112.9611597 122.8551092 92.2770641 32.23432942 16.44555138 23.31853902 16.50573863 24.86470782 17.29645458 69.09537744 19.62376237 57.29251679 20.33138051 54.20944171 113.6865092 56.57961537 152.2250795 121.6799483 225.2306861 19.98736513 365.6567054 41.24752148 62.61007259 242.4770786 81.1882794 106.7216225 51.4160296 238.7069889 78.19979937 34.11980958 383.9536585 302.8768132 418.9453243 257.8675755 77.24528145 55.19760617 Nicotine 97.19641191 145.8306553 137.0450699 120.5634706 175.1048221 224.5287903 52.92266305 92.93287782 96.00424566 58.87123685 90.27930653 77.95613316 122.2680168 65.44714258 131.6744673 101.3980243 116.2724742 96.78093732 169.7339035 110.4437933 49.68260443 62.51044763 150.952834 57.20073862 103.1316782 51.26854557 141.7770875 95.63136989 140.2297172 91.23174926 70.5195324 168.5795105 172.313414 85.68896618 94.21220999 54.65372305 134.9371629 77.14753536 234.1043638 224.059802 178.7225203 186.1712297 164.8918717 65.07327171 81.63629216 74.90200933 87.10945608 53.33382287 143.2573364 76.11044004 67.45362277 78.71583161 248.6766152 158.4193074 206.2368755 147.3030584 88.76733083 186.8842452 108.0816617 82.12781895 137.1379962 197.8495493 221.4663644 183.4981093 106.087084 143.109485 Hexylbenzene 10.50258138 3.774205541 12.11657347 11.22033749 4.232824877 2.050301962 26.03434161 35.5190827 54.28136665 16.95144379 39.18183994 48.21622098 40.18618223 5.618583905 2.984204454 6.421805438 2.724013072 3.108110293 3.151152924 7.854194539 14.59325928 13.09354816 5.940410218 28.69883255 7.330743455 1.449884947 18.73664155 25.66213372 11.18117926 5.608259131 27.3841648 14.67013458 10.7603708 37.36850787 12.52020298 5.57917647 8.818455299 24.66889242 6.373592559 4.581399642 3.570100022 2.288411274 5.440885952 5.986485857 9.881218466 8.679605436 4.122829608 1.675583104 2.888385177 5.411158573 30.62264968 5.747505907 17.09908715 11.97428384 1.344545264 3.187382111 17.46516098 6.674497688 14.70583933 6.505234947 2.729856091 1.424631033 7.127226037 12.1509373 6.115092812 17.9636359 Fucose 46.08159495 17.15578329 1599.228251 155.4058604 18.33155747 11.14491811 2.71905441 13.01497635 23.11409305 17.7416152 15.6668053 33.90507631 39.52356007 23.44547738 10.61390726 45.84533265 34.6750723 60.65610617 20.29940385 113.1567905 6.411086099 48.27724921 44.26708069 11.18987014 108.6733466 10.58781866 19.83716552 15.6419453 31.55154524 43.81703003 34.9415643 35.88462474 57.81179255 50.19961778 208.8934022 52.20400053 17.67111404 1254.91969 36.90157026 5.597902006 40.33010392 5.500849739 32.78748073 27.4822972 18.97224948 30.78796412 8.340714921 16.57518317 8.138562897 109.236025 10.96085781 6.360408067 12.22503065 266.2792775 20.06263717 8.716963335 16.81253512 540.9788928 17.72651319 10.78779747 27.46422121 5.783159833 188.5001477 116.3879953 77.35815465 16.8510799 Jasmone 62.47663327 67.99530323 44.92240002 71.94883646 46.26339825 62.37330361 28.5509461 33.13579543 40.85297254 37.28928532 31.8681654 30.28382377 32.93671654 41.73071686 62.49708709 49.60550373 59.43522434 42.76695715 55.08279037 70.59815592 32.58139826 31.61475848 67.00849609 30.99442391 33.12741068 33.16913897 52.55636446 74.83602079 76.72285669 50.63377655 35.0440989 67.77783654 82.45728367 48.77321459 36.89426574 32.28994153 39.45251888 39.46886269 77.56094321 38.6444699 75.25458432 47.36294341 81.34546332 44.86299495 38.16365257 32.06361503 39.5333431 81.60864276 59.14093014 40.30547904 38.20861605 48.60034004 36.15364893 50.60198794 39.42096582 28.25336014 34.0949464 74.9253196 27.61826725 33.08641866 61.16510056 57.70868449 57.83169548 64.13939768 42.8809993 32.43665518 Methionine sulfoxide 122.1917691 25.41081368 13.59749951 24.95884563 11.1985985 69.50992664 12.24213315 13.96953297 15.99666285 17.61883355 3.832217385 19.38404885 55.80912773 20.89542288 169.2536379 232.6569014 98.04349545 49.37853111 11.2958919 48.82320436 108.1714076 68.18712305 19.97653047 4.482753516 65.87356019 17.06481249 102.8801331 57.6535142 143.89531 5.711396786 27.90643883 4.325481878 27.49309655 25.49100646 1.637380211 1.906111341 4.2004838 1.858393542 5.786699863 8.195694875 6.514276446 20.65268722 6.976557278 22.17300272 9.297724658 17.81710565 109.4341448 46.14744922 121.1752729 15.1141604 83.23380184 58.41950371 41.59027784 25.8220623 44.00955613 15.78482229 18.02118796 84.94706852 7.153649771 56.17139933 46.55800815 322.7414272 84.73093004 43.14631103 60.54781774 5.082061565 L-Phenylalanine 8.155881138 8.682026753 1.995224744 2.994278894 2.113459399 8.114664553 3.091038866 6.946928843 14.9701927 21.68134691 5.199793567 2.283429695 11.19761065 8.471279569 19.32841279 10.03545106 17.66693936 3263.417707 23.35370146 10.24824982 8.512625655 8.161915947 5.970592431 9.671634226 18.59527335 60462.54792 7.494312761 6.830193913 29.15900564 8.46431755 3.46579478 2.656860562 8.342247409 21.41495927 8.422166265 17.0332431 4.616288627 0.867708347 142.7920966 150.2985257 102.4800784 121.9578888 42.68828543 46.92024301 38.8851524 28.90051335 41.71815624 33.62044924 48.62470889 24.68944163 35.6909838 40.91567961 32.05798647 28.50086333 29.41522097 19.3051843 22.91344706 12.035617 29.12825794 12.25586179 19.43463431 8.863747485 11.82425141 15.09006754 28.82148267 149.2476459 Arabinonic acid 0.63826791 4.325275191 11.34515255 13.77090051 53.61022831 4.170020817 17.59644036 5.849454007 9.48081029 12.00364419 46.49534486 38.95911438 31.42506327 27.77409645 12.32653032 12.29631646 4.966139179 1.686310629 4.731984328 4.306538498 8.141796183 11.95452045 2.703416356 4.904860989 14.29179595 3.835781876 4.058785334 3.689974009 7.084731452 15.6186414 3.148145085 5.62916903 6.178086315 15.48385811 13.65383517 4.620072222 2.946334197 4.433581052 10.11834426 1.594636261 5.700923729 2.980739005 9.982922689 24.02194709 16.90007139 3.157198606 4.642499087 10.43882842 11.60303071 13.5177417 23.53651457 0.871944548 12.11420872 7.671567757 5.456827179 83.97982277 9.974007858 18.05630425 113.5477431 3.452208527 2.115726272 1.388426459 10.86020332 21.65324156 6.337689471 2.045919008 3-Phenyllactic acid 33.49520493 27.16511002 10.9883446 25.13695933 9.791508691 13.61839095 1.633739952 15.76068596 8.120434468 22.10188316 15.78027964 34.97006904 3.958388689 5.723545316 12.0966206 29.87190449 4.449572642 4.688419037 2.576297277 12.63186266 5.005993994 4.65088845 13.21905853 3.468871421 5.133820751 2.89993893 25.9007671 17.98481858 34.54680358 34.28149167 19.28284886 39.41809066 48.51938801 49.1056038 24.48085259 17.47989689 8.341562109 4.497019323 16.21998621 8.543544817 11.95464829 6.487254683 5.123772335 2.989842577 3.54510074 8.59713111 5.546184512 16.03676813 6.623088897 7.017933714 13.83952196 5.145080933 4.274080056 7.976866648 5.487283881 1.476184591 5.78979068 2.054042838 9.338546476 12.65754743 5.863881085 5.240620637 8.834101064 7.653610837 9.286754294 16.06332437 Phosphoenolpyruvic acid 0.316286582 0.392447052 0.232697004 0.390526275 0.247976365 0.480038899 0.17147838 0.201509277 0.228058469 0.222380678 0.191201539 0.662082345 0.199310848 0.216132815 0.556625127 0.302651465 0.396470582 0.288347279 0.255784875 0.375900787 1.215031927 1.117619811 0.30867745 0.19906602 0.185299434 0.17080241 0.339306742 0.326056834 0.340992727 0.252882013 0.20477789 0.369132478 0.379440052 0.30091337 0.213239459 0.198641929 0.211770039 0.439650705 0.414475366 0.241950488 0.401872821 0.324334535 0.362482187 50.30823413 83.78454045 0.802613167 1.416886436 0.401620774 0.364223605 0.209803163 2.223455415 0.227538602 0.234092956 84.78558109 0.240192488 0.173885285 1.732190405 0.371761649 0.176415559 0.303001462 0.379360776 0.277168218 0.340438316 1.532114394 0.273119239 0.20091103 Uric acid 448.3957522 1268.225788 487.854959 1053.880071 548.7747459 717.5792612 86.11260397 608.2637564 488.9050773 454.1391588 382.9611782 346.4848435 594.8090455 388.0270907 940.2681434 556.4654487 1127.063411 452.2946285 549.5458342 1273.401702 323.273066 565.964606 158.0529387 115.8844559 365.9828951 182.9918153 750.3577167 1428.610636 969.3631503 428.0367249 349.9485323 799.0095402 404.9789008 1016.913362 386.2889601 340.9786694 353.6548292 107.9096905 1399.358946 355.8143156 986.3193884 620.876073 409.2783785 613.2414379 478.5152205 354.0135077 395.9931513 1515.735794 2012.26647 493.5087479 194.4756714 632.8598646 387.8702699 409.2441069 786.9958046 522.6718877 410.3577699 441.7661904 466.5362743 325.1669237 1495.875091 513.3907887 548.2111106 1100.682284 535.5303334 263.5991697 Diphenylamine 160.4170801 204.0626064 113.4411286 203.7950985 118.1108785 165.0690426 76.00685687 95.37232449 103.0520325 114.0989464 83.21159473 77.3182371 76.27205608 91.12384359 133.7237938 125.5630283 125.7011197 102.2610933 91.41104305 146.3601919 62.16143236 68.96942895 113.2384677 70.11214876 70.19965272 63.45977051 132.4694076 153.1222783 185.2176327 109.0598829 91.15487012 148.2821156 177.7299483 141.1063339 91.71286044 81.49622528 90.23039532 78.96963138 152.6184213 69.27892807 158.7369119 93.33316802 123.3814549 101.9883472 78.76245321 75.09332097 71.98171466 140.8254485 135.4540583 80.15659611 66.09373523 78.98403357 74.58750873 121.0656449 74.53025274 54.74794866 65.14130483 118.9262426 56.02682741 57.38134475 117.9781704 74.75338741 104.8154473 113.99862 63.19301693 60.75976291 Dihydroxyacetone phosphate 17.03181764 23.66457637 242.0814179 11.5363348 295.1042968 6.112470717 266.0819685 284.8329158 254.8270573 278.8795425 250.5791434 335.5816577 223.1995166 284.6552491 10.84299493 10.04129004 9.244091096 263.8818214 264.1692117 59.88239433 275.4870283 312.7580006 182.5542861 404.28443 321.945042 263.3851927 38.95376549 22.15381604 14.63883195 313.0101438 305.0959453 30.05517157 18.02267391 162.0089939 312.9344831 336.825706 327.1242145 311.8825331 109.7354611 274.7063744 128.7362847 258.3551035 98.09861231 237.9729589 181.3197093 335.1291713 309.9674141 25.87218279 11.63389886 357.617948 255.2414949 286.9467292 280.9165005 35.2529095 270.6293855 233.0629785 283.5546529 34.87005528 251.7843523 279.6844451 30.09207014 14.85020667 26.55543438 18.36355055 260.777847 275.2665271 Glycylproline 560.4159989 30.82835796 104.3002256 16.30027566 76.58603762 609.1355088 558.0331751 37.21646972 76.80891608 96.3201231 168.9175834 290.1009004 562.3618872 73.32166258 1479.005498 603.7243552 199.9765328 79.05067681 56.2858155 29.59184154 339.2064053 142.8051887 88.96868222 60.76893093 192.1993289 243.4991782 1144.677908 326.8855184 306.5189286 19.54454768 126.6350026 179.6730184 18.37289901 180.3372732 4.643937752 5.938672336 7.315131922 12.05248583 77.37346276 565.7778261 97.71951616 298.4941892 91.96675097 139.2255095 143.9248069 202.5064405 414.7853017 169.3256702 395.9477461 85.99314961 372.4528507 427.9046687 245.7974577 211.1485734 151.6545445 181.4641951 66.38551462 885.3334369 241.714878 336.1025355 241.1148525 2233.915945 902.5846088 211.9122595 309.5707246 447.6926943 N-Acetylleucine 2.298477803 3.714882568 1.225688232 1.966755729 2.504595308 1.871674133 8.206624329 2.565468375 0.636112033 1.609623705 5.989238647 4.376718595 8.932403248 4.735352484 6.217856595 3.397206691 5.609653654 2.714853664 0.68392869 1.829728745 10.36151128 5.503387033 1.243209645 2.230676863 1.735484617 5.37309842 4.089054097 1.128649827 2.584409977 1.212412313 14.89909891 10.25274233 1.235401086 1.734302439 1.726459192 0.864196481 0.838201075 0.764432855 1.590717452 2.871570435 1.591207002 1.922800695 1.359445675 1.281787044 1.182732293 1.956001262 1.409166576 0.879115549 2.455768868 2.781130024 5.013953826 1.236859309 1.79963137 3.064804978 9.264666757 15.03170397 2.092391082 8.102891136 18.27005121 2.975965331 5.349140564 11.14625879 23.03931373 27.43938728 3.283251532 3.243653807 cis-Aconitic acid 1.81814879 0.564358926 1.707255024 1.007819897 29.98675988 2.22898611 0.879237552 0.287033869 0.679977374 0.409147327 1.48297138 0.652483443 0.591351113 0.377935914 3.334075061 1.577393535 1.490268585 0.758115232 0.662649564 1.057679988 1.458984478 0.508923202 0.385997398 1.186406757 0.37963465 1.670436187 0.779693923 0.72239304 0.967959786 0.295661022 0.623723553 0.702115037 0.525304039 0.444120209 0.314376065 0.252174306 0.258601445 0.608076572 0.477987877 0.435273164 0.453016096 0.480481477 0.420879636 0.470423382 0.516865363 0.846235488 0.418281538 0.647287654 1.232284014 0.379464261 1.158465263 0.417153787 8.220596089 0.73353934 12.48442191 7.328000533 0.348145644 1.033664796 12.93071957 1.481599629 0.760014959 2.824603719 1.066934825 1.224142952 0.766538352 0.400872019 L-Theanine 38.77929894 10.87777731 10.03566537 108.4815214 18.75971263 40.66333981 10.78947965 2.804285623 84.53381538 8.087155735 16.64315824 2.900059055 7.939596182 3.358151315 74.68430153 36.21433936 36.41247435 19.33901553 81.52890265 159.1152703 21.83706501 12.87866277 4.095939727 4.793583578 6.288573849 5.159859638 22.34746365 14.55480511 33.83008991 4.446742943 13.02932615 66.3008522 6.680343102 6.95430847 0.968774255 1.452727317 4.864883601 7.36418081 5.116444121 6.96933891 5.199480924 6.718259627 5.085950824 6.510791524 5.071395688 6.393521692 11.89718071 12.96219633 21.71923557 1.851924591 8.512203258 4.167089336 15.85405188 6.063746624 19.89382061 20.07803976 6.083883045 13.99394458 26.93587336 5.584171102 21.5785892 104.6334758 30.87625744 17.55664697 9.138215407 5.448361805 L-Arginine 575.8237956 508.9876378 410.8439753 643.9014641 474.8627058 583.2140623 42.17116815 33.14331534 426.0400982 497.2532072 33.80749929 228.2714077 835.0299651 625.38225 928.9261617 726.5240735 1188.462687 628.586706 332.6848119 838.1481738 123.360906 135.4380288 517.8878759 21.81402606 581.52119 204.6413493 1010.859273 926.0508694 1037.29287 108.5090826 355.2312676 774.7349277 413.4197565 948.079318 27.52818816 49.38847894 28.89786359 58.17971807 465.4222342 239.2507261 541.5138668 423.5051652 631.2443571 561.9504746 874.5591653 473.8134663 753.1410543 711.2990403 1591.467906 126.9445828 573.5289483 286.3508291 265.1905889 351.5768791 201.6408826 171.4033256 132.7650448 589.1628232 170.4151072 136.6110505 1124.786415 992.4378791 2281.308056 723.6409876 330.4635502 162.8762285 1-Methyl-4-(1-methyl-2-propenyl)-benzene 4.12932877 0.937847699 4.294825283 7.358264102 5.592325293 0.912512917 9.116150453 15.28862658 8.746818868 0.799652337 21.86108575 16.52099787 1.870052142 0.516835312 0.928142091 0.646266976 0.657553828 0.397263109 0.40605851 1.396252547 0.525646043 0.202651967 0.926055376 0.763629163 0.577788435 0.364074776 2.497849449 13.06842483 0.739567489 1.355590452 2.917026462 2.173101023 1.01023594 1.877570152 1.102224555 0.930594132 0.388587412 0.605690798 0.833602517 0.82346298 1.413489161 0.840769643 0.561374378 4.077077336 80.80355851 2.632104029 1.725910658 0.649878568 0.77764489 0.563862569 0.777154472 0.564661306 0.587693332 0.69941626 0.655119954 2.115925499 0.900691122 0.742550915 1.085075445 2.066185281 1.017194834 0.836407414 1.837085118 0.581723605 1.460061349 2.750005314 N-Acetyl-L-aspartic acid 8.863888067 41.84920358 1.990657751 28.13489757 8.367378302 10.38069982 0.223048487 1.443399589 6.34793744 5.171739916 0.497236662 2.228033383 1.915831638 2.624369854 12.5179605 8.503455554 23.73655844 2.887716079 6.454838509 13.32068311 0.85028124 0.183037791 0.605157324 0.1871936 0.658575193 0.924976391 13.47773465 6.33755806 9.797923019 0.767221168 3.982869879 13.36744318 6.654865878 3.471459595 0.398965495 0.618403821 2.160517943 1.571347268 1.564402001 1.194211794 3.28621446 1.20049782 2.849537404 2.373844822 1.218009419 1.71794434 0.918160781 7.719035196 13.16909157 0.172738668 0.877324707 1.794785079 1.34459747 8.01389513 8.999095254 3.413895987 0.189944035 12.27854897 7.938867537 0.22592701 7.541327826 5.150106343 25.72949497 7.027021662 0.642005819 0.792593645 Indoleacetic acid 193.3887011 26.23764932 22.53148681 41.84410841 16.4984415 163.1656101 98.6255113 27.43245667 37.40214325 22.8975518 48.39946944 16.28542586 19.55671807 18.85174769 317.1007117 147.0250992 237.2099203 120.5281804 41.32799993 40.40243415 128.3566382 33.88937513 25.80055118 23.67042923 26.22351415 24.27894266 44.80044788 57.10199828 37.35670813 17.10440239 19.25202802 31.95918255 35.47654713 31.29954742 17.73584973 23.60659843 18.5010154 14.79919985 36.13165798 16.25015692 35.45713569 38.2513653 34.60757689 23.04384211 18.62655565 28.01715911 75.63081132 58.24299714 191.4682983 21.1902156 23.22653517 21.47664964 36.98776137 28.43231187 100.5564586 14.85471005 17.46525716 43.37087391 16.3695616 21.08564748 37.81278112 446.3817998 39.55599989 23.19902405 48.89403791 17.86751734 Citrulline 1776.660939 266.2952596 117.3012214 378.8762164 73.29562759 943.1584305 93.73523767 74.37034525 108.1851722 471.8720832 109.157854 70.90179857 220.6702764 86.98983888 983.0355938 1746.666059 240.6460656 147.1202465 97.59973495 335.9532438 171.4167008 77.69607222 128.6389496 72.74637739 104.8931184 88.65532328 319.5408314 600.9037856 301.9978366 35.83032097 136.773762 938.3795124 225.0367375 219.0264292 14.11939038 20.05263801 18.08947667 52.2648037 142.1118965 76.55854758 150.0123909 160.3426485 170.8310184 98.14012828 84.07599295 97.71268749 124.3150656 379.7050748 592.7899758 24.19609951 76.81970604 50.35366212 125.9792568 142.337814 104.5498419 25.22350034 36.14173998 642.139356 29.84201139 145.3767716 533.0525715 1765.704656 617.432769 462.3429242 154.4419026 67.78630983 Cotinine 4.052341118 347.0703538 1.770945897 439.686612 1.29298178 2.29986103 0.952952029 1.145161123 10.28241193 0.460822125 1.452869198 1.054242808 344.858682 311.3574844 2.628655917 77.37806064 1371.241716 561.0780485 12.14491195 443.3837696 1.108908294 1.178226783 1.777229621 1.357307505 1.3289763 0.596273464 46.57538123 2.060532514 584.3985146 4.459258958 202.688733 139.6339653 496.696607 1.765319163 38.2769082 1.279996625 200.8962325 14.23031952 1.747157393 2.627517265 1.350131956 3.744688578 1.828310451 0.450100303 1.773255591 268.8619631 9.606317 1.728165578 3.179944778 147.8120787 177.4697669 215.2445985 152.8037999 578.2026769 482.3838572 298.7540475 8.826546048 1105.651826 402.5995174 48.65516024 249.4508748 340.1139255 674.3528835 992.9438725 278.7006853 13.96641147 4-Methoxycinnamic acid 5.602973848 7.366308712 3.793437483 7.77221333 5.403264765 4.388010518 2.227267581 3.475994878 5.238985343 1.311474897 5.081851137 1.954945863 48.40020041 8.326230285 8.395783036 7.502674176 6.8262455 5.256226886 5.881194293 10.17875475 3.548649155 4.66633738 6.858967783 4.855003156 4.840013266 3.443327853 8.103416039 7.225946875 8.599709742 6.710863814 4.350748222 6.474963412 7.442451782 7.550786765 5.186467041 7.023429268 7.191051533 5.217303293 9.83776107 4.024735009 9.066451365 8.589844637 10.59313566 8.235096632 6.304363282 5.095736425 5.76570866 12.34697125 11.03980153 5.673630664 6.181705694 4.080684218 4.773366812 6.741383571 8.401876342 3.414896007 3.565119111 10.123229 5.13680995 6.896006111 11.36232071 7.430990004 6.627162099 8.321055108 4.84729461 3.586068747 Hippuric acid 1.309213531 3.530343862 3.981361657 8.637980729 2.545450138 2.548729123 3.19673293 3.621379518 15.65696361 5.534573328 6.128490924 4.22750462 5.368207837 3.317757358 2.189412589 1.648108002 3.835011191 2.008481324 14.36058123 14.32150584 1.714164295 26.30361313 3.007902118 2.565076326 2.942828988 16.08820714 2.351199235 5.589700764 27.38218418 3.577452107 1.928167294 3.215510317 8.522863196 9.43841145 5.443785699 1.961476189 1.987431457 2.276568363 3.642751258 5.155109142 4.047118907 6.470849862 2.500279922 11.56042086 12.39040623 0.857994169 4.209604774 7.780924326 27.34870678 4.266273774 6.402071727 1.15055178 20.88907009 2.077337679 1.351990063 16.96240205 5.238096098 2.226334435 20.92953888 1.387646103 16.9184641 1.000896558 1.690184462 25.14674123 3.803651797 5.209295664 Theophylline 11.58021872 198.9098799 371.8355836 1229.28525 1002.024722 64.27798474 190.4789847 69.60134139 218.7666922 386.050378 439.9639542 975.7583631 884.0165968 797.2310448 221.1043752 214.4675934 2.289218165 59.50454489 232.4926751 1023.553538 117.8284673 141.3061644 72.78555477 61.34006843 212.354845 92.19236661 452.2153738 137.8129298 100.5992155 654.5686806 1.394736765 2.174222331 254.9965725 212.0039034 240.8657604 58.69024069 146.6037345 20.03338707 76.63137311 269.1962262 91.40875839 289.3432289 75.30015922 238.777012 390.5497217 1.051221311 75.67168205 192.0297142 373.7210077 199.4953914 892.5892056 29.17035918 139.0936912 382.8084426 260.3843212 503.944767 942.731862 752.5291393 633.4198413 32.96815486 57.35223863 48.28073555 284.6751435 403.6780917 154.0185576 329.7247178 L-Tyrosine 794.7060053 565.3802812 249.7675031 272.690089 224.1967314 487.6088862 345.1473402 197.1226098 105.7748207 313.7011042 508.7903113 193.1073171 418.0996021 75.80292079 929.2162276 685.4050524 667.4099494 195.9840423 86.34258419 367.2465583 778.87523 496.664316 107.6742488 197.854236 228.8383328 381.8529288 865.3759347 648.0197175 649.655574 125.3593194 222.0911121 606.8803752 150.9216257 276.7597235 51.15170446 23.00453776 16.4669611 32.38717748 111.8019389 558.6965541 122.6333702 560.5866374 101.3817095 233.8723643 243.1418762 157.0102447 279.5039369 511.3822677 1154.018734 104.7875414 143.2809356 238.0897278 250.2467237 255.299725 297.4487319 336.5047945 199.8091388 679.5063016 426.7745537 568.6796006 468.0454575 1366.544183 879.1570808 1141.293886 414.2025262 593.4983335 9-Methyluric acid 0.576651303 2.672627631 0.999818829 0.668514472 10.2606885 0.49930851 6.440504419 11.14678776 0.457702066 12.6886128 21.13344621 1.237515631 5.034727515 4.321255734 0.547994905 0.527866349 0.540354237 0.395326452 0.836679528 0.91206391 3.65952187 39.98542164 0.508501655 1.047556558 3.974084683 2.97176172 4.739466066 3.415731753 0.540546091 0.421424001 0.336037761 0.556013912 3.729825016 2.294475538 0.348392736 0.304370056 0.340858173 0.317694911 0.615982852 0.997329684 1.031604569 1.811365983 0.676055735 4.396530078 2.075314394 0.351186327 1.331832273 3.238214919 8.479100767 0.442403393 3.377165019 0.398141208 3.123260348 0.723119749 0.424486741 11.64932641 1.21422518 0.609984765 19.68125698 1.151697086 6.888197516 0.554683327 1.410418651 25.79606227 3.4838399 2.195333955 Hydroxyphenyllactic acid 1.013666813 1.815114867 0.61637426 8.577787989 0.844639845 0.418237622 0.811067083 0.893948159 1.261754709 0.907001018 0.915544013 0.820036361 3.700142177 0.627648155 1.475909111 0.361336336 0.450913707 5.316247893 1.035403652 3.81078026 0.582076851 0.724746316 1.236336192 0.744808423 0.754486554 0.438486804 1.726277003 1.299798258 63.39062943 0.266103202 1.033767326 1.519668016 1.28657134 0.84042911 0.631768687 0.243997569 0.837724937 0.542744173 0.764849139 0.992988453 0.939751195 0.842776203 0.97080797 0.874863761 0.68631736 0.637849267 0.79379595 1.412047697 1.407279838 0.653375744 0.494263701 0.632984871 0.786259582 1.075695954 1.022724016 1.07775507 0.845853324 1.281389767 1.520654656 0.822507757 1.791187943 0.96341494 1.182688113 1.546768578 0.987891599 0.512281899 Mannitol 229.9426803 53.76388316 13430.20572 882.3903999 112.1966444 44.41353787 19.526968 25.28894505 165.9805112 43.06013307 24.01967459 42.16664281 171.4731912 164.7556756 42.49691315 210.5184831 406.7536944 637.153861 127.5774228 764.3633118 24.1146855 418.1781273 303.2820256 27.57669946 1065.099507 11.80950549 39.66278967 56.17963402 63.36561886 129.6106966 113.8153764 62.11106055 151.8247369 346.3662272 1703.200343 182.4982617 95.46633747 12259.92935 249.6825482 22.35157145 277.1978402 33.19900768 239.8624048 237.6209736 217.0685059 144.6610378 42.9902954 66.36896109 65.73525832 1102.4634 21.23512954 21.72586327 23.1688103 2919.581712 104.1956704 90.64278153 75.51325591 4709.566586 138.5902344 30.27282467 202.2102024 58.48407069 1287.984982 849.9068566 664.2049901 52.00540876 Saccharin 9.645246427 14.23208841 21.96320862 10.19025026 33.34448937 5.0833359 22.41471207 25.35335982 22.40538231 25.97569524 22.98396957 22.81167955 35.58669832 32.92006303 10.15865041 6.131553043 7.012204378 21.47743535 30.01633071 17.20969886 22.75010961 24.61926889 19.04193414 26.2484758 24.15850752 20.87141914 21.93665232 16.00879348 12.33354577 27.26183908 25.89818497 14.21864065 11.96906487 19.26245819 25.17756709 26.06657937 29.73848621 24.00671888 22.19907025 26.44170326 25.7992442 25.20824414 20.44549681 21.39478026 18.04991082 29.51808135 29.91057421 15.7433155 4.993997832 28.54890649 23.16688383 27.56821222 56.34451339 20.16385724 46.10196385 32.63974667 27.29699376 19.06019182 22.83630243 24.01261705 21.94703818 8.825610791 15.58994651 11.58854486 38.5823366 28.56060826 Alanylproline 844.4524299 8.591445584 44.21377827 24.76240463 19.45773263 280.3099298 34.34201635 31.63165726 30.57371505 144.320714 17.525647 61.44398224 64.40049888 19.15788778 523.9954552 932.0164217 324.3177871 104.3556209 16.03363138 57.22591022 203.2384653 80.65736286 30.5511141 21.38215652 109.392277 33.07437514 91.00550246 112.6993794 33.18080381 3.758306284 17.24884455 5.892054142 7.907623564 23.57025258 0.911618344 2.617921113 6.248919176 1.552921638 4.347022005 21.50596478 7.110596496 30.3758154 7.444319961 27.15210862 66.24912422 67.02112027 169.6931711 68.08510024 205.8807253 19.40190522 65.78630771 37.87733413 37.09606328 53.44710956 66.5149071 72.34431383 12.43616823 172.932689 28.09706384 35.98407889 135.4090442 1002.788166 63.31757693 155.8499695 102.0354088 26.69160723 N8-Acetylspermidine 14.81358453 21.74301492 42.1307111 12.32279937 53.29857766 13.85773062 10.13696092 8.131868068 11.39886643 34.83051641 37.09305311 7.520230649 25.39520268 8.883194326 31.86016127 37.72205448 46.70756412 29.68895085 20.04245177 18.29921513 14.42194167 17.04234503 3.191046415 8.057959186 16.62627669 6.836383888 26.59773081 16.88413129 26.42627997 14.74174022 14.08355289 10.65883329 13.51353318 61.05877845 8.604213194 8.708676416 8.853360031 11.49566476 14.91216009 8.052755687 17.9126575 17.48221299 12.6249203 63.86935935 40.08384347 8.3676859 28.40325728 8.737775492 58.84302206 27.67375571 18.072468 24.8050778 23.50245075 10.28544816 37.854049 17.07683902 8.918792582 15.646068 42.798446 10.07536437 4.958986123 19.41425709 7.242025052 10.43274853 10.38833126 8.018967569 Azelaic acid 8.976184932 9.535099785 3.281555906 17.19086603 4.265239655 13.83975237 3.491796589 10.26811876 10.0939066 2.755037882 3.86421615 2.026232203 6.500842647 3.807767264 9.276595422 4.681567995 20.28695004 5.508056089 6.150503933 19.74255067 4.1030872 73.00558744 6.55623347 8.327201728 4.514621704 4.381794191 12.88764714 2.96100723 22.79870886 12.46072907 4.171738187 49.80723372 5.434275289 9.986714185 8.472696416 6.393844011 13.15410585 18.326803 14.0796753 2.746652039 26.41922898 16.14877001 6.542858832 19.11649528 3.212906594 5.786535858 8.373083036 4.106656229 16.28519024 3.755765129 5.29595671 4.1193647 11.10283849 5.352510685 10.12947089 2.91915169 4.84047177 26.47042032 4.889319522 5.161354868 14.139861 9.370286876 10.94035055 6.447641705 4.810485348 4.943144896 Glycylleucine 576.6052779 19.66238498 36.05590462 34.43560984 12.05250256 241.5745252 6.038257101 5.475687403 18.94103198 60.71999601 4.873054986 39.6373636 77.33239292 23.98249064 436.1585387 577.3031304 83.59245003 45.13248462 12.55658119 46.92426688 60.86032345 26.36767603 4.781168207 17.38681232 27.79776983 16.05555697 32.8426291 157.070142 36.15713206 2.69601329 8.968122698 12.6077577 7.092056175 15.97413761 1.585988651 6.380847536 5.020803798 2.78469056 3.464210838 22.88457249 4.350091693 46.46170038 3.425909431 29.93882228 23.13523088 25.65497677 80.66253873 95.25224751 304.9836687 9.953668609 51.09474955 20.74433224 20.55230804 50.76507095 27.3810781 47.9774989 8.302202803 101.3030103 51.03149481 119.1056716 167.7567461 406.3617323 38.59258734 103.6324854 62.87789158 22.3389853 N-Acetyl-L-methionine 9.775697396 1.381497645 0.576709327 1.484171256 0.428173121 5.637752902 0.997132051 1.100383799 0.423276799 1.449194732 0.163617003 0.347837916 1.958347932 0.981395201 9.782304028 15.07979982 6.836587228 3.287071003 0.804432189 1.184236048 4.623164081 3.343169065 0.566318406 0.539952873 0.8973495 0.513866519 6.405108869 1.904457819 4.050190473 0.163285583 1.171593672 0.651782697 2.100697421 1.211504685 0.128082056 0.528196241 0.36405717 0.174434317 0.390978321 0.509616094 0.892193802 1.250202451 0.81577036 2.753280224 1.475840203 0.658976871 3.383089985 2.739994067 5.517412661 0.339563046 0.410517369 1.54063668 1.439278164 1.403461904 6.785222132 2.61725371 0.195917003 6.181090144 1.777829345 0.447504643 1.326192581 40.32215001 6.993361445 2.50311355 0.675861115 0.130000365 Citric acid 4.340605919 408.5494671 2.104521023 4.562280296 1.76241872 3.377308454 3.17505471 1.731618796 1.864627037 1.93434317 1.829436437 1.953668467 2.307391204 1.93093161 3.714256365 3.752152045 45.43640713 2.640249164 1.91637962 3.481119385 2.107492215 2.102069733 1.495730634 1.651354351 1.76298126 1.649287539 3.212534225 2.810949919 3.659688379 1.733076071 1.992680695 4.631063402 2.330895111 2.980686735 1.254040219 1.171651039 1.190606834 1.171235302 2.266649278 2.069007535 2.445954401 2.534017057 2.131268644 2.987166632 5.414265742 2.208273696 2.79423121 3.871643145 8.350874731 1.653770759 2.68240518 1.725002963 1.906938608 2.999521349 3.1411363 2.410883752 1.655409039 5.287424192 3.665577641 2.063382093 3.221361335 6.190170198 4.080256245 3.865367776 2.745256793 2.004179881 Caffeine 6.74369808 1522.884774 1153.671735 3762.874461 1882.349874 9.550395916 199.2213312 164.0697427 188.7887176 4251.583069 3431.081452 210.9920887 1292.493765 625.7341162 17.03802825 141.7015976 3.270869912 13.62865102 252.4095476 3639.701649 175.9081412 1310.782832 213.3436396 145.0043699 1765.819207 405.4637867 1425.949621 312.9820219 5140.51817 818.3393126 3.885472867 3.525325634 4070.773383 1964.844167 25.72541618 10.86423057 16.16722692 7.694462029 738.3571649 1958.513834 976.8513965 1396.218771 576.2935703 2130.732148 2015.60588 3.162175827 210.0800539 461.5928622 788.597518 109.4838744 492.8904463 194.265526 1097.174326 40.73352012 33.71329654 440.3399711 1237.674218 62.58961012 585.680775 333.4379256 622.1821944 132.525046 496.8693688 3066.79842 42.88165713 2157.671839 DL-o-Chlorophenylalanine 42061.32501 44679.35416 33151.37122 50634.53129 31149.53446 41200.55344 20779.40422 25341.48068 30368.1684 27174.94659 24393.97223 23414.30631 25592.54914 28439.80855 41586.65564 39586.18894 37774.1923 32943.23028 30744.4209 50735.54821 22731.8336 23496.58207 44101.15307 24760.40958 20958.73374 20229.18666 40475.3518 40082.31204 47622.76453 31990.91344 26053.71507 35330.78713 50659.28302 42189.42067 27564.15674 27629.02567 27338.84202 26917.85752 55978.44993 28837.12819 56125.6413 34718.65326 49629.95153 31925.37019 27902.95957 24125.18302 26915.80347 52258.87147 48383.88808 27467.96659 21075.16791 27799.56578 28559.01891 42594.66493 26686.49374 23310.81836 22575.72182 42784.22664 15604.31588 22632.50906 45105.48847 32589.57934 38606.75013 45208.91794 30518.8118 23054.11909 Spermine 6.272836471 54.21289288 9.047916858 1.399794852 9.441374677 0.944756066 347.7492016 12.55829034 9.249760145 154.7061645 134.1749748 18.22558646 54.29140409 10.33448333 4.138368373 2.325761365 54.33944696 67.61171574 23.10541331 3.342243803 52.31583477 87.90307766 8.698662216 527.0773906 43.70292231 8.274900346 5.171108703 10.07671522 2.547717082 12.45364719 18.29327768 2.299919789 3.204744459 11.84038465 8.771044644 9.233486504 10.56554175 9.76914189 5.518935027 11.19445648 5.270815337 46.54603818 5.015854454 21.52467902 35.26160928 121.0020596 61.86860872 5.510456893 74.86732566 18.59333257 72.44439475 28.75100281 82.83573136 6.165973682 113.2264813 343.3886374 25.99656257 13.20924155 466.4247928 39.90176474 2.529021248 3.642696451 4.168275442 1.872962309 36.3940675 39.84093502 L-Tryptophan 728.5891157 122.189918 79.11372199 117.3068152 42.16184492 559.2231531 184.3841548 210.8058604 102.6578704 221.5520708 142.4896142 101.0242622 367.7775434 85.50460151 916.2913621 823.310461 419.3023751 282.0867243 88.78298749 155.3561724 726.8624965 521.9376815 113.4719626 89.92954671 340.2449974 85.56469242 800.7118889 459.0138323 1079.280083 37.11084727 141.1250709 145.7423205 192.2917562 164.4221508 18.93229822 22.98508225 28.18132617 21.07794303 58.93727681 97.81464131 66.69843694 126.5719194 55.65125159 271.6735115 189.6854558 207.4216496 396.5460991 234.466381 683.1232389 131.9621644 121.5196347 329.1689752 317.0993553 318.8147708 577.122486 697.9347598 67.86575221 817.971787 780.0883602 136.3097614 152.2013438 2178.803405 536.5558341 250.3579172 435.187787 86.15929401 Lipoamide 51.51659115 61.70948218 35.25066284 56.74233538 37.30491544 57.06869643 26.61328914 29.03472751 34.73581368 36.35218225 29.03764315 26.22607958 30.56201696 36.98657685 59.22804102 48.08835862 51.34463743 50.49694719 40.42935281 58.86872193 27.9966894 28.13080494 49.86387695 27.23681911 28.08693707 22.04767251 52.55806232 53.63880811 68.91886162 40.43064526 32.8502467 57.15269468 63.38174489 48.8482934 31.50180765 30.01422314 31.12327036 31.80859963 65.45296981 30.33764261 61.61270006 54.59532798 57.72852533 41.5500677 33.56499302 27.88907608 30.30633425 64.49858673 52.61638944 31.86692511 26.35530564 36.40329662 29.85612607 59.4887295 32.01017922 23.14755566 28.86423875 63.54208404 33.69486825 27.746037 52.82841103 34.86358503 52.56476543 49.75280651 36.48198177 29.96434118 Panthenol 0.497317731 1.052975403 0.364033966 10.98185586 1.264445567 0.354095316 0.285919237 0.61470744 0.729562749 0.787221273 3.11434087 0.27094894 0.395542327 0.351731458 0.440361454 1.087684765 108.7364143 50.81119317 0.238454867 9.006132933 175.5550216 3.347437441 0.843412249 0.928888651 0.267305372 1.092406313 1.378966912 0.483099307 0.90271361 1.330996604 1.722291376 0.415062263 0.35166823 0.692550644 0.793955048 0.386582469 17.22171888 0.549848669 1.303967811 0.6844662 5.863855321 0.67845543 0.476035872 0.809792809 6.294597761 0.649666319 0.552770408 0.55923217 1.279954369 0.189214642 0.720578305 0.209672023 2.102677318 4.531259725 1.87169632 0.24263998 0.727727028 14.95380697 0.218349511 0.63213561 3.752061739 4.662818959 3.494681127 2.728101216 3.320712595 1.454213395 Galactaric acid 5.11820631 7.073195688 16.34624413 16.4477487 22.09465198 1.150375391 10.2669521 2.53052694 12.06436776 14.71719681 5.294539379 4.718272121 53.57251908 13.697206 6.566052854 10.11954667 3.453385944 12.01882928 13.79323791 19.97856935 3.922733402 9.086362229 4.217499733 59.42826787 9.803395229 4.984283701 5.527340634 4.59597713 24.87207551 9.934630881 14.26422091 2.795697871 6.206529293 6.178990945 5.66503425 7.440176355 34.99414217 9.382865724 6.841491464 5.146821163 8.730691353 11.43149707 5.330291542 7.73210899 9.781950261 10.87918522 16.37799552 4.600159914 10.75927631 22.66721036 18.91950399 12.22008969 13.48169502 6.522402709 9.589083976 20.68733216 8.148226599 10.15953091 9.821081684 11.27010192 12.71337713 3.550875839 10.14200362 2.67447125 14.17237934 15.58037793 Pantothenic acid 22.55593698 73.1833863 15.14100403 23.24682842 2.651278777 14.12805435 5.398506023 37.1144304 1.996137791 10.09975269 4.940585724 7.151621137 15.69948657 13.65075159 17.57522536 19.05445023 8.443775466 7.618871153 2.280300086 18.28223387 24.60999884 29.00012455 2.863977555 3.913237499 5.953321014 0.500393153 21.00152578 28.92468865 16.84262783 2.427146505 4.814176372 17.25365636 6.672935284 13.41582515 1.321623874 1.885506146 4.618225805 1.586996184 5.601973133 2.861934485 6.647164834 11.92306812 4.761620961 11.33168627 9.375064754 5.569643797 21.6607445 29.66717107 59.09547781 2.400448342 1.585321697 3.732638537 11.11357476 8.516460291 21.05829 22.67741354 2.937521904 8.327246838 30.3862183 8.815201028 9.921848624 23.01883118 2.100890735 1.475318248 2.634693963 2.57784387 N-Acetyl-D-glucosamine 387.0723901 562.5420812 174.8337398 1005.139545 407.6317078 654.4917647 42.94361178 22.09812259 284.3826876 697.3121259 23.69038107 220.1325647 214.5614752 87.93899011 864.7088354 466.8613844 1236.401842 542.8777803 201.4559992 833.1002366 45.41622469 175.9745712 312.8951141 34.34335096 726.1689729 110.8498254 347.6908424 430.3262641 363.8904677 71.97033835 204.4651538 257.4708054 534.1907901 198.3346904 14.83026612 39.3211256 16.92706759 24.18620452 97.63413948 230.9449005 100.3259417 192.2534079 116.1475627 147.1680394 416.2663047 2018.732154 540.7363811 255.2619237 480.7972134 58.3482326 663.6707114 175.3402472 484.7257162 390.9525269 172.0971168 240.1578853 345.6695228 375.8438095 199.5358095 51.97803408 422.9352163 875.114311 536.2038092 192.5706476 424.8893721 178.8427195 Glycyl-Phenylalanine 260.0910172 6.850237851 11.84587608 11.79826497 4.057902902 55.64830622 16.25402374 15.69876539 5.151259727 49.42852554 13.03660639 33.88559409 69.90461113 7.957894628 125.3943194 252.7710952 44.11524657 17.61160694 3.197243248 13.81684377 129.4497001 24.88994135 8.901347968 15.92567881 26.66582936 14.54881314 71.86327145 69.49785061 20.67288465 1.400901932 9.02332783 5.390202029 3.879677511 12.82380396 0.216134283 2.145804764 1.400843468 1.055937617 2.881611927 80.52218315 4.9051093 29.29019219 4.194200583 14.86072291 13.40063503 9.557704553 47.3634805 28.81607474 96.22621794 13.58974412 13.71280535 27.93512026 19.5609939 15.57180702 23.84686133 21.32797843 5.859478595 54.09329569 8.163862841 56.0268292 49.00234483 483.6280812 34.85319625 93.81889797 51.96381617 32.33592577 Methyl dihydrojasmonate 284.5097981 66.98885088 358.2926075 317.287307 138.8102096 91.59848285 313.0987137 613.2405452 1108.77026 353.2066545 781.7377148 663.7243976 730.2506932 213.3738279 135.9975848 193.5373024 191.8564226 138.8235067 119.577237 124.3420218 348.5499624 165.5749456 151.7135105 543.4976962 136.9378073 80.68173677 424.3170715 694.6814918 296.5524004 134.7563938 836.9637185 339.1271981 143.5567293 497.4133342 111.6291179 137.7804105 145.8241304 262.202008 203.4212592 150.2202422 209.5423332 97.66006289 198.3277661 149.2230789 203.5394129 181.244757 126.1519898 197.6526215 151.15836 78.34636056 611.7876743 191.9942687 451.1698468 141.2209453 86.59395678 97.24548267 530.5219799 227.8677515 303.4972366 160.3347337 120.0198285 64.71630225 113.4610985 283.0771191 127.1062945 430.3531834 Butyrylcarnitine 26.34282532 44.50699928 11.54884905 27.59004574 8.835013193 31.58957075 0.203446172 3.102981871 18.55862851 21.89256613 26.78786839 3.003455647 22.50336737 10.80042794 49.75190918 24.44710979 14.02070134 16.65004964 17.50818522 28.53471948 8.466079287 6.250118181 2.178822977 22.24145717 10.03821938 5.848386199 23.70361582 54.82992591 55.80391899 3.568992483 4.373341465 11.21951665 13.05352027 20.33638826 1.703750296 2.165079978 2.597466486 7.236419395 8.834635026 11.81909788 10.06603453 33.31213193 6.567627963 23.76099276 21.48773174 8.098962986 29.39340721 58.32171306 140.9030673 2.393728846 3.474836995 3.309008069 6.342190702 12.62071631 30.89302332 8.787874833 6.707056318 20.21090716 10.976698 7.411677572 22.4810153 5.135559271 9.307171308 13.03400164 5.47011785 15.73087861 Thymidine 42.38859891 0.935729101 0.61265919 1.405541841 0.564538559 1.480905273 0.81805859 0.462621787 0.576442118 0.536402328 0.549564109 0.475106265 0.924885076 0.503460797 3.328857598 40.22963083 8.607348692 4.184224368 0.572857959 0.836241209 0.664276339 0.595129212 0.71577477 0.482402669 0.666677182 0.428687732 11.24484856 0.779351794 8.874079411 0.55164216 0.84975874 1.805330103 0.798272499 0.684318717 0.472747074 0.411506035 0.465362136 0.412761948 0.84611441 0.638523539 0.916673433 0.704897348 0.75652455 0.645317453 0.651038518 0.793037278 2.37059233 0.941091095 1.028026895 0.609582898 0.63961327 1.204412844 0.958087035 0.800284211 1.126317849 1.314621559 0.542839655 5.000671033 1.547634175 0.514585194 0.891631823 66.77302215 23.00207569 0.946215023 0.654550638 0.557671429 N-Undecanoylglycine 601.754017 312.9981568 812.7130674 899.5920419 246.846034 151.8227917 1356.000153 1726.861796 2821.637872 824.7060404 1722.425058 1775.698809 1624.812995 353.7825209 238.0562254 397.2349551 174.5105426 217.1620076 211.3377075 544.5673353 632.4071873 829.5056667 263.890967 1632.661654 373.0782555 109.4502607 1046.166653 1113.664013 684.6498364 226.3266185 1456.079292 729.58794 672.767474 1933.866406 487.6580001 254.5447216 631.3056974 1108.405356 311.3843977 262.5074632 248.0757618 131.6311741 290.4639843 321.8233749 467.4559411 468.1444797 223.0035552 168.7834127 211.6222045 266.3846299 1187.540859 351.5948713 1036.423227 503.2856677 113.9554707 179.7009809 1068.087284 375.3753636 659.7895101 367.7271158 195.0452575 78.15446279 542.5129621 601.3502762 233.803977 771.1518353 Isovalerylcarnitine 63.67379329 91.61852008 9.823767981 16.14027606 3.309705519 12.10810107 0.114597917 3.614315945 3.889993432 15.09725196 37.28441781 9.362634477 74.92752471 51.48133784 20.25846579 70.02335989 13.71367368 10.76836134 3.005812644 17.14695945 15.00125843 11.09921999 1.432494964 12.28121899 13.06694402 3.022809463 14.09258238 57.32111806 57.77372823 3.392692166 10.3916409 4.255694719 51.15585201 148.8403556 0.746085505 3.676900224 1.720881479 1.450718491 35.28073314 5.275265663 45.16226765 25.07229254 31.61334041 150.0225555 163.1825074 8.30847571 39.3737851 72.13399701 180.1414582 1.939083027 3.445161391 3.311716622 3.166918544 35.94249661 16.01848443 9.531481462 8.415736382 9.500068075 10.92554648 12.25970178 25.93074438 1.371625973 5.727396335 6.536461623 2.946130699 12.77915878 Deoxyinosine 109.2981353 2.630214609 0.857515753 1.466727087 0.812268435 2.274174053 0.810432471 0.79383082 0.761247895 1.45562408 0.777040724 0.645247657 1.335359819 0.806050148 8.917135426 103.1018201 26.43605397 9.851532752 0.931866828 1.715840042 0.653917134 0.670246521 1.073896941 0.728671019 0.832900819 0.597495587 24.07194664 1.4800018 11.87839567 0.88323808 0.895811241 1.274451008 1.457455778 0.980187088 0.72833337 0.711099793 0.722506212 0.72324913 1.455339274 0.900922695 1.393946532 1.157221648 1.220432602 1.488436976 1.480321131 0.827968795 7.33538839 1.461370249 1.664641209 1.071687087 0.820144639 2.374547473 1.444044155 2.870217023 3.096110591 1.171229222 0.84022772 6.523089615 0.894753361 0.7015364 1.633327989 212.7073299 19.35083026 2.619536266 0.952316395 0.775449083 Glycerophosphocholine 171.9791491 253.972756 108.4251726 627.3032099 188.7072121 240.3439238 27.50790139 29.44890514 91.50443186 88.48927235 62.36203373 17.54276789 26.44403394 78.02415222 183.3194509 111.1600591 136.1546015 66.22841323 83.85353194 368.9487403 49.81321373 22.57202649 294.6992956 4.965001781 38.97319432 43.61766973 142.4436627 228.0579988 144.7528815 84.85754862 49.74487997 483.9454246 373.7228261 101.7794893 40.88894047 15.99956101 23.80357128 254.5583475 229.1735825 59.79427813 157.5015534 74.0890739 249.3259954 158.7779062 59.330061 19.29514301 29.84917194 359.8627592 175.2236984 25.30869565 31.39647254 73.95182204 30.34532997 108.0484048 31.1480345 9.005559433 34.83726992 407.3345836 28.35610725 20.559748 267.6535474 99.29887908 222.363811 240.6325356 57.5032407 26.39519123 Threonylphenylalanine 432.8332687 220.8828589 129.4921002 162.1479713 141.176806 214.9702857 9.394758038 15.75943179 249.4804468 169.1844897 4.529180143 137.0547382 262.4161984 77.98509087 393.4021456 419.8880472 992.4831227 521.3078799 230.3710053 255.26537 71.43853368 78.66071712 16.26986925 13.49985626 121.1823965 34.84561219 29.94786715 56.60991557 7.710932032 132.062831 48.31919431 39.52459167 20.25172472 190.5056019 4.876866985 28.63163874 196.7697189 3.465580559 56.22069922 202.2293975 71.79523314 187.9333483 59.09712754 207.0937292 281.4168405 622.5264285 230.8214157 276.0191769 639.1346319 104.0990918 470.9525244 121.0693568 213.0039061 184.4854218 58.95118325 150.0448682 414.0587025 268.4922581 190.8116488 135.7788681 267.4554415 368.3239231 117.5519335 271.393191 121.5437695 226.652868 Adenosine 182.8729272 7.035421722 8.007210984 6.834085899 53.43693726 1.447519044 31.32814255 12.84853373 2.864943746 1.631762698 22.23995794 9.153801477 39.70077147 173.7537652 3.053807524 125.2798372 67.08073997 9.688926274 3.091992594 5.363593855 19.23752571 35.42249645 5.573749128 209.4044757 35.83837167 20.42746597 64.33368491 1.530069767 249.8295324 3.816798656 315.7648317 136.5727909 3.713287113 22.66587563 52.6346671 72.6272549 56.72051157 59.72428571 13.2568225 5.161375423 19.1543272 12.22127492 3.89397525 66.67739432 48.7232522 1.019281779 34.30080082 4.839420236 6.225910527 98.30333083 27.52038606 133.6304892 159.557433 116.8612863 75.195394 790.2497997 8.595067367 131.8750995 144.0452039 10.40897223 4.061470353 145.5192637 75.44622674 20.68856176 41.59288687 7.071920031 Inosine 46.18040525 57.73123139 13.4874381 15.88778071 27.76160074 1.427036271 4.266751116 1.216047486 93.1702522 67.54452844 1.688742133 3.384155514 75.64687594 61.20913885 9.662268194 60.57069233 39.59385057 52.47103738 75.29294111 45.14111331 5.790760731 18.23123168 10.50707636 3.74479271 43.92837361 11.58203627 138.0233386 11.15981111 108.3437565 5.819999316 42.48419457 49.77200001 68.8595296 108.0573454 2.266456828 10.01338159 11.72025494 4.684328932 26.55279343 10.36396917 37.28114186 21.96964603 31.34795887 139.8566518 149.9544254 51.60372333 96.15282742 42.63564841 60.46154502 28.15776807 19.71872728 73.90063323 95.02285392 71.16225158 38.93804907 55.65341954 23.18704285 54.09663327 44.00738199 6.97293832 6.422757728 210.2419567 36.88707594 10.68865754 18.81626216 6.95519847 Heptadecanoic acid 9.892628061 8.86898588 35.1186133 7.190896779 36.34574514 7.266304732 11.86011284 5.941542184 37.643288 30.28798355 2.204128056 6.811464435 1.559226826 34.83846835 49.96713964 48.60040766 6.790098483 41.79405688 3.335430263 51.62573488 25.20426197 23.4636327 5.95644206 8.050478085 2.494814798 27.15065794 11.59419339 53.18423334 55.20571996 35.16067868 32.86895887 56.22741081 4.801446171 51.71887049 3.223531963 33.29864347 31.81440586 2.143850785 6.162666057 45.53217406 58.23822148 8.610823018 47.484364 5.753606705 8.738342912 30.10090718 2.87939381 15.16641383 42.54475975 29.93236646 6.07532822 6.36043772 10.55111412 42.50536732 35.58267444 21.62448534 29.91989419 53.04105079 6.2419915 28.3308159 68.86828425 11.99963776 50.9271838 6.836506101 37.40175805 9.322346936 alpha-Linolenic acid 14.97033684 9.220972297 4.481924763 10.48934319 9.370873227 5.235834644 3.573742454 2.563424878 8.129429671 4.585199501 5.130869565 4.697894705 17.80841968 13.24178314 11.24278346 13.23435303 10.26996601 16.08698201 5.400528579 10.07739284 2.382852872 2.698513248 4.276134586 3.502951531 2.684463861 2.443102143 7.297848167 6.996254229 3.228803666 10.94588405 5.508280705 7.867780066 8.269414509 5.322605125 3.583918957 3.971341015 5.85419769 4.099978513 5.515393004 3.412477962 7.38897316 6.711489025 4.448977915 25.33104845 55.31532518 7.133772025 7.12294952 3.2395181 8.426312657 5.19534862 2.502648858 3.069852312 2.530107774 5.356183179 11.6893882 14.430616 3.803083713 11.15825337 18.79683214 7.569608568 7.74165148 7.146091266 8.982606451 11.28261042 5.972718513 4.567455931 Linoelaidic acid 4.255888245 16.41516009 2.911425992 6.073540149 2.105820926 1675.914672 17.46274795 2.159703373 2.526287467 2.368687262 2.21866579 1.550086004 851.7177146 12.69792302 3849.328065 8.889108466 356.588564 3203.798095 3.025760078 12.26378189 139.7262632 3.087161719 6.360377256 18.15925646 9.366166016 1.598798953 4.140027144 4.832720416 3.923156007 1.790849898 10.58574308 3.562573717 3.715825166 3.396207846 1.677416234 1.688884695 1.776699069 1.783216149 5.160301221 2.281448321 4.214359904 3.878246945 3.172082403 6.053420149 2.936505769 2.607744309 3.51100667 5.333475296 3.814823107 2.30977777 2.748707637 1.65484648 2.23221693 4.067001469 4.096511145 11.13979633 2.016521037 4.926846985 7.599237045 8.033484477 6.234023701 5.689671637 4.71543603 7.391092742 2.832073777 2.064030547 Oleamide 472.8118188 612.6924317 400.4754548 495.1574204 350.1674859 403.4937031 190.1171837 187.2822329 268.2625278 371.7621963 233.3090534 203.9680734 210.0219638 296.682398 404.66434 373.8114517 499.2271399 336.0520401 168.2943946 462.9534142 180.8816862 71.23543338 225.8322642 195.1821902 116.8936657 118.8028932 583.9738833 529.3535342 453.72363 411.7633983 290.4999689 558.3902123 691.1638063 387.7832155 407.8815196 307.9164735 273.9171623 238.6611628 308.3605967 225.4386909 381.2725018 321.4679232 407.1239107 292.1493939 506.3388433 358.9013525 425.8498482 281.4195558 462.8632165 236.4153155 222.3971235 166.8286256 255.2203404 527.9350337 365.009344 233.910099 337.0820872 398.6078452 202.9352811 321.5998777 460.9962283 180.5640739 768.2347455 599.4244357 387.4320917 335.1616797 Guanosine 47.38853601 17.50748086 10.28039633 11.53975803 32.74898182 0.775242225 10.14799 0.952501165 63.64842105 69.73003264 2.32155488 3.702407446 91.76837317 96.425972 8.939899167 49.81613165 24.73896188 31.07571182 54.46116816 26.8914546 6.875098008 21.55461332 10.80330481 19.56496866 61.18842154 17.01989228 89.44680443 9.837057655 135.1687306 2.845186606 70.32601458 60.20868853 23.07774614 88.61046726 5.908363499 10.06422376 5.66429142 6.654248735 28.2352181 11.94058098 41.68426977 12.62310165 30.89512726 151.8368017 161.5456657 38.09147802 95.42610922 16.69379687 29.91903221 28.99207401 28.67254763 64.08966162 73.22298038 87.63425713 42.69553664 279.3915235 17.56607151 46.696826 65.19650147 8.121270836 7.868329495 107.9121498 41.94096687 10.03266498 20.92447684 8.465169159 Aspartame 0.180720346 0.201285382 1045.63945 37.88647368 22.04825731 0.164847028 0.091473561 0.104224022 0.131587148 0.117873795 0.163199394 0.09638418 0.491424314 0.571651308 0.261442307 0.266018245 0.163458128 0.220065336 0.142300639 34.18189757 0.094992088 0.098672999 0.162934218 0.104420473 0.119454071 0.523645777 0.17125011 0.1795324 0.180758102 0.143793377 0.124422295 1027.100827 0.284966997 0.183055544 0.11591425 0.120669639 0.120972206 4783.068227 0.222985243 0.220889151 0.288823216 0.298273562 0.190140047 38.32495388 0.212160129 0.120610287 0.114252451 0.211609578 0.195472902 1.268187996 10.66072431 1.542098278 2.378769373 124.8162553 0.21941856 3.634545734 0.118340735 82.45475562 4.654334247 0.355856602 0.199519478 0.145732501 52.0376356 41.67381644 65.36249342 0.477511821 Dimorphecolic acid 9.08705494 6.480794596 4.325398886 16.47464934 3.044076107 571.3571351 25.91825931 3.231983396 8.911980673 5.035882466 3.054202357 5.612866779 165.309477 10.08842846 1085.865582 12.01623348 60.13202388 110.7679961 2.934667091 12.29292556 270.7816316 6.011996191 5.763627918 51.32756675 7.125739279 5.13275453 8.103141339 7.107782878 5.614854002 5.261455406 7.26109229 6.048043324 6.149452704 5.371931368 4.623391231 4.169849167 4.06709042 3.785335963 5.581974414 5.745932474 4.932259387 3.695514635 6.676167896 9.047435716 23.31205896 4.518233212 9.975144596 9.558850282 6.274176915 5.664583558 10.18405487 6.585402676 7.225854262 13.45208233 28.24862488 5.680977971 5.135303504 15.44205381 4.362435245 6.02373869 12.67084357 11.19206793 8.368139667 16.38588457 4.669387666 4.860791501 Ricinoleic acid 18.445775 3.653771943 2.553785388 2.519079892 2.488865057 8.044601425 36.99554608 3.040331452 1.322803597 1.252309865 12.57229718 2.884563163 3.523837402 1.893403599 25.74013226 45.10633599 12.30994532 4.404778957 1.68575488 6.406105276 18.35875655 4.301900056 1.984069518 16.01895522 5.227184957 2.465667423 8.881385672 3.757974213 13.64151387 1.341903754 7.874633669 7.511553504 4.213907463 4.963595524 1.670732176 0.781176929 0.86697857 1.377330379 3.190357362 1.172101656 3.517984889 2.675496104 3.360134276 2.978064484 4.002365847 4.682258285 26.96125122 7.855536105 17.76735961 7.62385766 8.44309838 11.0820713 11.63832292 12.11372784 77.08898295 8.075031814 2.177351842 32.83454034 3.42849713 19.9562339 15.68023077 146.7000922 20.12746805 81.94978285 8.880631192 1.869810713 Eicosapentaenoic acid 65.27576651 87.16651213 42.89226784 94.46107159 37.6011208 50.95149894 34.57012504 27.30984036 52.47279384 44.37379484 29.1758882 27.8174459 22.80173651 27.87535621 37.51698627 35.37385991 35.28547948 29.07148804 30.95504013 39.58742835 17.48445533 21.30793524 32.59196576 16.69757885 16.96635587 15.13217997 43.23958541 44.56561785 42.961963 40.08316299 27.64099379 46.55143069 50.88493507 42.97652555 26.65143243 27.42614363 22.92276538 24.30365544 35.6938981 16.6482928 41.05310406 19.8616145 38.22573008 20.61450268 21.93871928 18.15778196 21.38403469 37.09976854 45.20944052 21.16780481 15.52954519 24.57765518 19.2468427 28.84420911 24.81777614 16.48585176 17.03162967 40.37151794 14.87540027 14.67109848 26.29588361 21.67366424 23.06922986 39.25164057 20.96303787 18.24789412 Arachidonic acid 14.51247727 1.708625777 0.90642802 2.479915591 0.835978958 2.121177966 0.767770921 0.727544825 0.27190643 3.971094431 0.696481738 0.752648105 6.773212513 7.546114087 6.818558732 43.61987801 2.785807178 2.140947157 1.498213658 2.587016127 1.409063803 3.274642307 1.295472157 2.9708434 1.490087575 0.639420566 2.828183557 2.085824055 1.745050267 1.082519899 0.98115078 1.147238295 3.352755017 3.240536594 1.094241652 0.569596716 0.263998481 1.647853925 2.303649816 1.074526691 4.054020783 0.907301282 1.511113289 28.04876796 22.30493232 3.50664826 6.48455154 3.113735997 4.26618583 0.557829302 2.330267376 1.04827173 1.679503921 3.821332539 2.141738565 5.488328525 0.968745638 4.416338228 1.950903167 2.888550962 1.208327004 10.4686003 12.6588237 12.38530545 1.627174359 1.092363444 N-Acetylneuraminic acid 645.5105078 243.274664 477.8453323 473.3547385 382.3001714 1165.351009 30.56768264 26.53457961 189.8321645 343.3183427 184.5807153 201.8342249 364.4034498 77.85782015 1508.218425 631.0067147 523.783842 523.6700461 144.4192889 327.3432087 161.2675075 146.1157197 223.806208 295.2172625 350.8151549 451.0426384 576.4572762 622.4822636 399.5288723 239.263078 309.6408519 307.8932234 510.8757947 94.07982278 16.37368755 33.68627284 20.19284055 11.90079964 52.8972769 418.694282 58.86350144 350.9978909 63.43763455 65.87457247 100.3040006 569.8156252 430.7689308 421.3996797 741.8694732 215.8368923 426.6986569 538.1515818 688.1078164 593.0405019 338.2423095 167.8108889 400.7537122 1987.569736 125.5349414 214.588547 352.2966639 1591.530876 1771.800987 916.1833685 321.556202 317.2465455 Phenylalanylphenylalanine 44.92597947 9.614946099 14.04706452 37.61600076 13.51609068 36.29416902 4.797936256 6.652998371 8.099296064 21.46766071 4.167021954 19.37616058 39.42729534 26.08576514 97.35508195 66.82516251 138.3732001 54.57257951 5.108655625 51.41110418 58.84869806 34.03170566 5.487999977 5.224693948 28.124183 12.50492344 3.018758759 5.040971041 3.499332845 4.863778871 12.90358586 6.322958912 5.098916522 50.46710731 0.825397558 0.846197735 1.548908321 0.854380786 12.79425728 32.65271289 16.71824688 18.86695096 15.92646778 65.44456445 80.78594241 24.03207552 63.28041152 15.7360728 42.35876069 20.98453367 22.33230185 25.27495141 40.45121195 31.75289226 50.12202327 88.90877348 40.48848731 12.63474593 48.88802962 14.45090855 13.66260909 239.2207781 4.144992802 26.81307873 32.46657426 29.33709493 12-HETE 6.624537853 2.456628255 1.469587812 2.49628059 1.211302316 1.755902079 1.737316741 1.860814363 1.435281631 1.949553474 1.342640043 0.828590953 2.767229408 1.079391461 4.074578347 19.31561147 3.018263003 1.406209162 1.496110941 2.543050085 3.034256888 2.926146556 1.47391422 2.682705339 1.675546986 1.155477725 11.04159855 2.244783805 2.665313176 1.574341224 1.927751833 2.360668893 0.966451383 1.998697227 1.054404662 0.719755765 1.124543066 1.037372191 1.883831305 1.306608883 2.205305334 1.290518813 1.916918564 2.3095729 2.571904845 1.2872122 15.46116635 2.369423863 3.601963731 1.078392039 2.689828585 3.121586846 1.940709647 6.879075317 3.465488255 3.271937666 1.179136325 75.83574997 1.367037734 3.240582533 5.541683264 26.13438777 64.82063956 20.43381942 1.290579356 1.30317201 Maltose 27.08540019 2.715764347 17.5140029 2050.040518 33.6066986 10.16791075 6.336801792 1.785914736 16.69256461 6.266433972 4.858957207 5.051825148 35.34839059 64.39601569 15.20896765 22.36341392 31.71614691 14.9757285 24.95086194 1462.242599 6.655413366 4.22552138 13.23260471 1.817614637 2.793583666 2.129511495 36.18297237 24.4585656 199.3502024 3.671471882 47.33488321 43.43357806 55.92995519 42.42061529 8.496056133 6.279286269 60.07673499 18.43768676 48.60941471 1.985574816 46.96632891 7.805284104 56.19461832 68.64713777 10.5508742 5.413785717 5.961285304 33.01343754 37.26354948 3.666655539 5.448863509 1.902920099 5.732406361 12.83001477 2.577705555 7.056919161 3.790550327 12.64448091 8.076614974 3.323470786 23.2087833 12.88492485 4.867010174 8.316362951 8.477368422 1.828647961 3'-AMP 61.47980348 40.70406006 53.92446883 24.59946561 56.50835162 89.43357578 3.284259217 1.893234793 21.52129447 44.37038101 32.74741871 17.28083417 40.03681021 3.312530235 203.9888418 51.00079655 77.02076303 62.81790623 16.1809777 22.66719436 24.5942935 23.15636813 10.21342513 23.56327895 58.28752826 54.6714307 72.3753801 76.14674361 38.25026178 26.68896487 30.82208006 18.33980547 41.01818997 16.83730841 0.740599771 2.403595543 1.843138165 1.520958082 5.926935285 52.83121086 8.575825675 55.46910518 6.465572429 7.478665956 14.08022773 82.73860332 49.68001077 65.70622548 179.0786512 18.76387101 78.08244124 50.38361401 88.89708852 36.94160811 36.61667576 13.45057895 51.81162954 234.7125475 14.53286707 32.383616 35.08117309 150.0574154 157.9742136 95.27262867 43.41509677 47.45043352 Chlorogenic acid 2.295779908 3.730259719 1.341396405 177.6122654 1.15700322 1.771991278 1.853193504 1.359185647 1.682340509 1.363067638 96.50230849 1.339908136 47.88918392 6.336700247 1.922830973 1.732227591 1.281130133 0.969648415 1.13268139 128.3190002 0.606689763 3.108194831 1.821215418 0.996850493 9.275431113 0.693702168 1.987199451 2.074718559 272.1669641 2.084932522 1.077324625 1.798845587 17.04105344 2.260116168 1.440781918 1.041696614 0.979107309 0.890201238 1.423125997 0.721035907 1.993681903 0.817318037 1.276080579 1.757053085 1.234266665 0.563126533 0.741692411 1.764407222 0.571710736 0.870842387 0.49757592 0.610327175 0.635330924 0.537851099 0.266487484 0.205874845 0.285712271 1.033664888 0.270541174 0.216424399 1.563731991 0.362647744 0.532262567 2.286128549 0.294052159 0.27039846 N-Oleoyl GABA 313.0674634 517.1767375 155.6140173 312.2093366 158.5002262 367.8232032 1184.80459 1091.742125 1365.063106 45.74434282 1143.681842 1080.470444 129.390237 15.6836436 176.6398417 91.91248137 91.54780412 37.18641964 6.760931621 53.29585295 28.34584156 76.87524284 20.05097346 180.3283468 10.51053333 4.75192883 57.57904672 701.6152905 75.48881186 34.97055745 96.05147334 60.18527271 99.82143306 55.17282154 35.63920452 35.72704011 34.37964519 30.0257323 26.35296164 5.9483906 25.3351967 10.16930927 12.72986555 114.2740595 255.0405731 36.95411526 42.52934425 6.892977187 91.62093532 77.45910427 27.19330904 4.800646903 43.14667036 39.88540389 35.23213013 60.02166225 42.82245463 13.27550377 39.39632418 100.4467273 11.90677949 15.20292633 155.505889 43.36584577 46.58442459 120.6483824 N-Stearoyl GABA 222.3584656 293.4367157 123.0811494 194.0845381 147.1014238 252.5959901 1043.484603 826.024903 1143.432986 33.18843643 945.5366261 729.4219741 105.2919231 4.25889054 99.43172695 50.57575687 51.91331183 25.34617907 2.146641 43.67977349 11.52060009 33.50892738 6.575927785 143.2294877 3.142255171 1.884476752 28.81897983 577.8622237 41.40166911 19.17852336 75.73242001 22.50676624 39.26704835 23.26117858 15.86746737 12.18719978 18.31405432 11.61965938 9.052528815 2.967744583 10.24973609 4.524980522 4.939248293 108.663969 190.9205839 21.36732518 29.67460867 5.030727178 59.64032772 47.40777808 19.70380559 1.980214751 24.14311508 15.44676336 16.51951006 42.32899536 39.07953411 4.935820371 26.83474357 78.08575993 6.793424938 7.068820381 63.74742877 17.26406203 29.11759396 92.08427401 Dioctyldiphenylamine 0.164171327 0.179106265 0.1227508 0.208273786 23.85984938 1.100073018 0.118992976 0.122162042 0.129558135 0.118103822 0.13261304 0.583305559 0.1027965 0.118643642 0.176460958 0.169017022 0.169861992 0.134999598 0.139861761 0.201221998 0.093768531 0.101679621 0.171673821 0.108844174 0.097556194 0.089844418 0.179832041 0.198155918 0.188843136 0.137553898 0.110192076 0.18248341 0.203710752 0.155384583 0.106190196 0.105104935 0.114634721 0.102809243 0.233843812 0.127907415 0.219389918 0.16271958 0.199201543 0.478803351 0.120433376 0.109327906 0.112289665 0.213626403 0.210448727 0.117099228 0.099866876 0.124211845 1.505991511 0.567222256 3.979917509 52.45701969 1.056738583 0.203253982 12.15715543 0.110642348 0.203878834 0.149844536 0.18548195 0.186752134 0.132213865 0.106689044 LysoPA(0:0/16:0) 0.20617918 0.252607811 0.152714702 0.282527917 0.1506227 0.215004996 0.116521537 0.139975015 0.167095724 0.142482926 0.137827413 0.133509648 4.919434479 0.150041302 9.90214918 0.212870325 3.643246582 22.15719972 0.161294803 0.245293284 0.121021572 0.128757388 0.221150429 0.129837852 0.121037739 0.109688761 0.216334552 0.22407758 0.229418869 0.165437933 0.146819302 0.229960703 0.262688034 0.208069737 0.135594431 0.128363275 0.132743097 0.124920505 0.261455133 0.160087491 0.264775324 0.181954737 0.245945072 0.172753728 0.145971425 0.130909051 0.135346951 0.255236223 0.230057439 0.14322224 0.124701416 0.149197759 0.139672234 0.225340609 0.158645845 0.112507446 0.147119856 0.237042324 0.117099401 0.131282003 0.246830816 0.179052006 0.212304546 0.236531442 0.16458818 0.13898022 LysoPC(14:0/0:0) 36.80354459 39.47053833 25.07054126 40.51610712 24.57537685 37.00464023 16.59003595 21.92683227 26.76790381 24.85824921 21.70011261 18.78561681 21.63915318 23.8421464 36.0497791 32.18346965 31.93389942 26.24766846 25.14407353 43.27542844 18.40266786 20.7717898 33.22280192 20.69469088 19.63349977 15.80479906 34.01599562 32.6822422 38.88747197 28.76165757 22.1624001 38.08815379 40.52067551 33.93080042 21.58351946 19.07554493 23.03891175 21.20240579 45.3627569 26.34987602 42.85134377 32.99894403 38.32585947 35.01561306 25.97658286 21.14250586 23.48684135 41.10976739 35.74658978 21.98200099 17.8803027 23.23859025 23.1622234 35.67465856 22.86068219 24.72091785 19.91010768 36.69217853 17.98126768 19.91867429 35.87480923 26.72968883 39.5853959 35.66822359 24.51468056 19.16094542 LysoPE(18:2(9Z,12Z)/0:0) 2.08605768 2.16186091 2.323684692 3.245052425 6.79086957 2.508371984 1.652502919 1.038391927 1.071799013 1.413914409 0.876195598 1.291368937 2.137107665 0.946546051 1.394991908 3.738103643 2.985757422 14.9961688 1.167740736 3.301477084 1.197761149 1.03284218 1.111407779 9.887775351 0.723546685 1.724105807 2.058540799 1.106438394 2.335282231 0.829784143 1.982210075 3.830512519 2.758151611 2.010418635 0.977027368 1.270158909 3.559807334 1.089302019 1.367864673 1.888059234 2.644967663 2.437869914 1.741564637 2.616220167 4.916321402 2.353081775 3.315668234 2.077631664 2.378111515 3.06352284 1.907979532 0.836735602 2.071032494 4.307595602 14.28137928 58.90812668 1.565803667 10.9408802 17.57829817 2.656867162 1.982091527 3.339747802 3.558587453 3.44428367 2.21185256 0.659597163 LysoPE(0:0/18:1(11Z)) 5.684523552 5.569558411 1.593374032 5.161444775 1.618694454 4.147613262 1.603846903 0.682621937 1.134288648 6.536299799 3.993255883 1.332775914 5.232320144 1.882943395 20.14771194 41.36247913 27.02218652 59.53747681 2.529496868 17.18284698 6.426099038 13.96320144 1.683411092 28.18933068 2.634990882 3.271592828 1.879472283 1.815388778 3.490298878 2.476177291 2.568800645 3.016057655 2.111204504 1.441078014 0.814117192 0.808263752 4.758964012 0.677527996 2.079334019 2.154983573 1.168693661 3.147836731 1.728763054 13.05823568 38.99815602 6.99401264 34.73843455 3.180637402 9.644308506 6.603876089 3.113765774 3.355467919 32.03205595 48.21214278 28.12622785 38.56466113 5.975147782 52.0802987 16.00141138 10.99808088 3.830714993 16.20714878 42.63312666 7.948043925 7.165368675 2.646062373 LysoPC(18:0/0:0) 9.383939884 0.954417179 0.814449898 1.500684669 0.374017932 0.99539933 0.255958599 0.373570132 0.831757149 3.021697472 0.747672274 0.294445241 9.069599713 0.659408477 13.85511603 59.46139695 9.942791246 1.935488086 0.368092413 5.438612504 0.784779399 4.44193201 0.732825693 6.3845443 2.538167128 0.281103005 0.545433243 0.512415848 0.642023965 0.933059041 0.633011059 0.777698732 0.782939761 0.510826102 0.516107433 0.386263257 0.371087826 0.387085313 0.579440246 0.515012195 0.660595964 0.474634509 0.507906667 33.31865616 32.150333 5.095799535 5.147863801 0.717582935 3.25738515 0.65654186 0.892476512 0.658276647 3.534147037 27.44753537 4.738283236 14.77264048 0.824258098 10.66742879 1.56832801 0.763241307 1.114104625 52.65962752 20.92569032 1.462209581 2.163361554 0.37044916 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name m/z RT [min] Molecular Weight HMDB ID Formula Monoisotopic_Mass Delta(ppm) Acrylic acid 73.02919 0.803 72.02182 HMDB0031647 C3H4O2 72.02112937 10 N,N-Dimethylformamide 74.06087 0.945 73.05359 HMDB0001888 C3H7NO 73.05276385 11 Glycolic acid 77.02132 0.686 76.01399 HMDB0000115 C2H4O3 76.01604399 27 Orotic acid 79.01865 0.692 156.02274 HMDB0000226 C5H4N2O4 156.0171066 36 Piperidine 86.09708 0.698 85.08968 HMDB0034301 C5H11N 85.08914936 6 Ethyl acetate 89.06036 5.327 88.05308 HMDB0031217 C4H8O2 88.0524295 2 L-Alanine 90.0556 0.785 89.04803 HMDB0000161 C3H7NO2 89.04767847 4 Glycerol 93.05521 0.852 92.04799 HMDB0000131 C3H8O3 92.04734412 7 2-Methylpyridine 94.06571 0.818 93.05843 HMDB0061888 C6H7N 93.05784923 6 Phosphate 98.98478 0.833 97.97748 HMDB0001429 H3O4P 97.9768951 6 2-Piperidinone 100.07629 2.419 99.06895 HMDB0011749 C5H9NO 99.06841392 5 2-Ketobutyric acid 103.03951 0.825 102.03184 HMDB0000005 C4H6O3 102.0316941 1 Cadaverine 103.12344 0.67 102.11617 HMDB0002322 C5H14N2 102.1156985 5 Dimethylglycine 104.07111 0.832 103.06376 HMDB0000092 C4H9NO2 103.0633285 4 Styrene 105.07046 3.02 104.0631 HMDB0034240 C8H8 104.0626003 5 L-Serine 106.05035 0.794 105.04281 HMDB0000187 C3H7NO3 105.0425931 2 Glyceric acid 107.03158 0.922 106.02431 HMDB0000139 C3H6O4 106.0266087 22 Benzaldehyde 107.04964 1.665 106.04231 HMDB0006115 C7H6O 106.0418648 4 Trihydroxybutane 107.07073 5.33 106.06346 HMDB0061944 C4H10O3 106.0629942 4 p-Cresol 109.06533 8.274 108.05805 HMDB0001858 C7H8O 108.0575149 5 Cytosine 112.05106 0.885 111.04379 HMDB0000630 C4H5N3O 111.0432618 5 Histamine 112.08732 14.512 111.08004 HMDB0000870 C5H9N3 111.0796473 4 Uracil 113.03502 1.218 112.02773 HMDB0000300 C4H4N2O2 112.0272774 4 Creatinine 114.06669 0.837 113.05939 HMDB0000562 C4H7N3O 113.0589119 4 Dihydrouracil 115.05059 1.251 114.04315 HMDB0000076 C4H6N2O2 114.0429274 2 L-Proline 116.07101 0.838 115.06377 HMDB0000162 C5H9NO2 115.0633285 4 Methyl acetate 116.07109 0.836 74.03722 HMDB0031523 C3H6O2 74.03677944 6 Levulinic acid 117.05498 0.824 116.0477 HMDB0000720 C5H8O3 116.0473441 3 Acetylglycine 118.05021 1.194 117.04293 HMDB0000532 C4H7NO3 117.0425931 3 Indole 118.06551 3.252 117.05819 HMDB0000738 C8H7N 117.0578492 3 L-Valine 118.0866 0.851 117.07931 HMDB0000883 C5H11NO2 117.0789786 3 Succinic acid 119.03118 0.691 118.0239 HMDB0000254 C4H6O4 118.0266087 23 alpha-Methylstyrene 119.0859 7.18 118.07861 HMDB0059899 C9H10 118.0782503 2 Homoserine 120.06583 0.804 119.05861 HMDB0000719 C4H9NO3 119.0582432 3 Acetophenone 121.0652 1.401 120.05782 HMDB0033910 C8H8O 120.0575149 3 Benzamide 122.05837 0.696 121.05094 HMDB0004461 C7H7NO 121.0527639 15 Cytidine 122.54739 14.543 243.08029 HMDB0000089 C9H13N3O5 243.0855205 22 Uridine 123.0406 0.685 244.06672 HMDB0000296 C9H12N2O6 244.0695361 12 Benzoic acid 123.04064 0.67 122.03337 HMDB0001870 C7H6O2 122.0367794 28 Biotin 123.04897 14.545 244.08356 HMDB0000030 C10H16N2O3S 244.0881631 19 Nicotinic acid 124.03956 0.96 123.03233 HMDB0001488 C6H5NO2 123.0320284 2 Dichloromethane 125.98647 0.659 83.95272 HMDB0031548 CH2Cl2 83.95335548 3 Taurine 126.02216 0.812 125.01492 HMDB0000251 C2H7NO3S 125.0146638 2 2-(Dimethylamino)acetonitrile 126.10281 14.508 84.06898 HMDB0061875 C4H8N2 84.06874827 3 1-Methylhistamine 126.10297 14.51 125.09567 HMDB0000898 C6H11N3 125.0952974 13 Thymine 127.05057 1.591 126.04322 HMDB0000262 C5H6N2O2 126.0429274 2 Dihydrothymine 129.0661 0.816 128.05884 HMDB0000079 C5H8N2O2 128.0585775 2 Pyroglutamic acid 130.05013 0.848 129.04283 HMDB0000267 C5H7NO3 129.0425931 2 Pipecolic acid 130.0865 0.713 129.0791 HMDB0000070 C6H11NO2 129.0789786 1 Acetylputrescine 131.11809 0.846 130.11083 HMDB0002064 C6H14N2O 130.1106131 2 5-Aminolevulinic acid 132.06575 1.612 131.05847 HMDB0001149 C5H9NO3 131.0582432 2 Creatine 132.07703 0.827 131.06976 HMDB0000064 C4H9N3O2 131.0694765 2 L-Leucine 132.1021 1.417 131.09483 HMDB0000687 C6H13NO2 131.0946287 2 6-Hydroxyhexanoic acid 133.08609 3.19 132.07881 HMDB0012843 C6H12O3 132.0786443 1 Ornithine 133.09738 0.706 132.09013 HMDB0000214 C5H12N2O2 132.0898776 2 L-Aspartic acid 134.045 0.811 133.0377 HMDB0000191 C4H7NO4 133.0375077 1 Homocysteine 136.03996 6.327 135.03269 HMDB0000742 C4H9NO2S 135.0353992 20 Adenine 136.06197 0.875 135.05466 HMDB0000034 C5H5N5 135.0544952 1 Hypoxanthine 137.04597 0.904 136.03868 HMDB0000157 C4H8O5 136.0371734 1 Tyramine 138.09146 1.401 137.0842 HMDB0000306 C8H11NO 137.084064 1 Hydroxyhexanoycarnitine 138.5948 1.94 275.17505 HMDB0013131 C13H25NO5 275.1732729 6 4-Hydroxybenzoic acid 139.03912 1.203 138.03185 HMDB0000500 C7H6O3 138.0316941 1 Urocanic acid 139.0502 1.204 138.04296 HMDB0000301 C6H6N2O2 138.0429274 0 Sulfate 140.00206 0.689 97.96823 HMDB0001448 H2O4S 97.96737924 8 Methylimidazoleacetic acid 141.06606 0.961 140.05887 HMDB0002820 C6H8N2O2 140.0585775 1 Proline betaine 144.10196 0.853 143.09474 HMDB0004827 C7H13NO2 143.0946287 1 4-Trimethylammoniobutanoic acid 146.11755 0.827 145.11038 HMDB0001161 C7H15NO2 145.1102787 1 Spermidine 146.16539 0.662 145.15807 HMDB0001257 C7H19N3 145.1578976 1 Oxoglutaric acid 147.02884 1.209 146.02167 HMDB0000208 C5H6O5 146.0215233 1 Coumarin 147.0443 1.257 146.03702 HMDB0001218 C9H6O2 146.0367794 2 Adipic acid 147.06528 0.821 146.0581 HMDB0000448 C6H10O4 146.0579088 1 D-Glutamine 147.07657 0.799 146.06929 HMDB0003423 C5H10N2O3 146.0691422 1 L-Lysine 147.11295 0.711 146.10564 HMDB0000182 C6H14N2O2 146.1055277 1 L-Glutamic acid 148.06052 0.811 147.05325 HMDB0000148 C5H9NO4 147.0531578 1 Carvone 151.11186 6.586 150.10465 HMDB0035824 C10H14O 150.1044651 1 Guanine 152.05678 1.599 151.04957 HMDB0000132 C5H5N5O 151.0494098 1 Xanthine 153.04086 1.311 152.03356 HMDB0000292 C5H4N4O2 152.0334254 1 Arabitol 153.07582 0.824 152.06858 HMDB0001851 C5H12O5 152.0684735 1 2-Pentylthiophene 155.08966 3.294 154.08242 HMDB0040240 C9H14S 154.0816211 5 L-Histidine 156.07709 0.721 155.06969 HMDB0000177 C6H9N3O2 155.0694765 1 3-Dehydrocarnitine 160.09357 7.817 159.0864 HMDB0012154 C7H13NO3 159.0895433 20 Aminoadipic acid 162.07634 0.876 161.06897 HMDB0000510 C6H11NO4 161.0688078 1 Nicotine 163.1232 14.516 162.11587 HMDB0001934 C10H14N2 162.1156985 1 Hexylbenzene 163.14819 13.153 162.14093 HMDB0061815 C12H18 162.1408506 0 Fucose 165.07608 0.82 164.0687 HMDB0000174 C6H12O5 164.0684735 1 Jasmone 165.12749 7.03 164.12032 HMDB0031454 C11H16O 164.1201151 1 Methionine sulfoxide 166.05351 0.928 165.04617 HMDB0002005 C5H11NO3S 165.0459644 1 L-Phenylalanine 166.08649 6.426 165.07916 HMDB0000159 C9H11NO2 165.0789786 1 Arabinonic acid 167.05656 1.791 166.04922 HMDB0000539 C5H10O6 166.0477381 1 3-Phenyllactic acid 167.07387 0.789 166.0665 HMDB0000748 C9H10O3 166.0629942 21 Phosphoenolpyruvic acid 168.99059 6.098 167.98331 HMDB0000263 C3H5O6P 167.9823744 6 Uric acid 169.0358 0.88 168.02849 HMDB0000289 C5H4N4O3 168.02834 1 Diphenylamine 170.09654 9.488 169.0893 HMDB0032562 C12H11N 169.0891494 1 Dihydroxyacetone phosphate 171.00569 0.685 169.99844 HMDB0001473 C3H7O6P 169.9980245 2 Glycylproline 173.09238 0.884 172.08506 HMDB0000721 C7H12N2O3 172.0847923 2 N-Acetylleucine 174.11273 4.473 173.10544 HMDB0011756 C8H15NO3 173.1051934 1 cis-Aconitic acid 175.02689 0.873 174.01961 HMDB0000072 C6H6O6 174.0164379 18 L-Theanine 175.10785 0.828 174.10063 HMDB0034365 C7H14N2O3 174.1004423 1 L-Arginine 175.11928 0.752 174.11187 HMDB0000517 C6H14N4O2 174.1116757 1 1-Methyl-4-(1-methyl-2-propenyl)-benzene 175.14828 12.086 174.14101 HMDB0061824 C13H18 174.1408506 1 N-Acetyl-L-aspartic acid 176.05537 1.212 175.0481 HMDB0000812 C6H9NO5 175.0480724 0 Indoleacetic acid 176.07085 5.622 175.06355 HMDB0000197 C10H9NO2 175.0633285 1 Citrulline 176.10315 0.804 175.09588 HMDB0000904 C6H13N3O3 175.0956913 1 Cotinine 177.10239 1.398 176.09517 HMDB0001046 C10H12N2O 176.094963 1 4-Methoxycinnamic acid 179.07045 12.655 178.06317 HMDB0002040 C10H10O3 178.0629942 1 Hippuric acid 180.06567 4.013 179.05843 HMDB0000714 C9H9NO3 179.0582432 1 Theophylline 181.0721 2.867 180.06488 HMDB0001889 C7H8N4O2 180.0647255 1 L-Tyrosine 182.08136 0.925 181.07408 HMDB0000158 C9H11NO3 181.0738932 1 9-Methyluric acid 183.05165 1.82 182.04437 HMDB0001973 C6H6N4O3 182.0439901 2 Hydroxyphenyllactic acid 183.06532 4.897 182.05805 HMDB0000755 C9H10O4 182.0579088 1 Mannitol 183.08646 0.809 182.07921 HMDB0000765 C6H14O6 182.0790382 1 Saccharin 184.00319 0.677 182.99626 HMDB0029723 C7H5NO3S 182.9990137 15 Alanylproline 187.10799 1.204 186.10063 HMDB0028695 C8H14N2O3 186.1004423 1 N8-Acetylspermidine 188.17589 0.736 187.16864 HMDB0002189 C9H21N3O 187.1684623 1 Azelaic acid 189.11238 5.369 188.10507 HMDB0000784 C9H16O4 188.104859 1 Glycylleucine 189.1235 1.63 188.11628 HMDB0000759 C8H16N2O3 188.1160924 N-Acetyl-L-methionine 192.06911 3.492 191.06183 HMDB0011745 C7H13NO3S 191.061614 1 Citric acid 193.03444 1.209 192.02707 HMDB0000094 C6H8O7 192.0270026 0 Caffeine 195.08784 3.816 194.0806 HMDB0001847 C8H10N4O2 194.0803756 1 DL-o-Chlorophenylalanine 200.04756 3.252 199.04033 IS C9H10ClNO2 199.040006 / Spermine 203.22324 0.639 202.21589 HMDB0001256 C10H26N4 202.2157469 1 L-Tryptophan 205.09746 3.201 204.09005 HMDB0000929 C11H12N2O2 204.0898776 1 Lipoamide 206.06366 7.094 205.05638 HMDB0000962 C8H15NOS2 205.0595055 15 Panthenol 206.13899 2.787 205.13172 HMDB0004231 C9H19NO4 205.1314081 2 Galactaric acid 211.03922 1.192 210.03232 HMDB0000639 C6H10O8 210.0375673 25 Pantothenic acid 220.11815 2.772 219.11087 HMDB0000210 C9H17NO5 219.1106727 1 N-Acetyl-D-glucosamine 222.0974 0.841 221.09011 HMDB0000215 C8H15NO6 221.0899372 1 Glycyl-Phenylalanine 223.10809 2.817 222.10066 HMDB0028848 C11H14N2O3 222.1004423 1 Methyl dihydrojasmonate 227.16441 13.292 226.15693 HMDB0031740 C13H22O3 226.1568946 0 Butyrylcarnitine 232.1544 2.959 231.14717 HMDB0002013 C11H21NO4 231.1470582 0 Thymidine 243.09767 2.423 242.09031 HMDB0000273 C15H14O3 242.0902716 0 N-Undecanoylglycine 244.1907 13.154 243.18349 HMDB0013286 C13H25NO3 243.1834437 0 Isovalerylcarnitine 246.17007 3.777 245.16284 HMDB0000688 C12H23NO4 245.1627082 1 Deoxyinosine 253.09338 1.643 252.08599 HMDB0000071 C10H12N4O4 252.0858549 1 Glycerophosphocholine 258.10995 0.805 257.1029 HMDB0000086 C8H20NO6P 257.1028244 0 Threonylphenylalanine 267.134 3.222 266.12674 HMDB0029068 C13H18N2O4 266.1266571 0 Adenosine 268.1041 1.508 267.09683 HMDB0000050 C10H13N5O4 267.0967539 0 Inosine 269.08823 1.455 268.0808 HMDB0000195 C10H12N4O5 268.0807695 0 Heptadecanoic acid 271.26312 1.175 270.25585 HMDB0002259 C17H34O2 270.2558803 0 alpha-Linolenic acid 279.23199 10.346 278.22472 HMDB0001388 C18H30O2 278.2245802 1 Linoelaidic acid 281.24734 10.754 280.24016 HMDB0006270 C18H32O2 280.2402303 0 Oleamide 282.27893 12.75 281.27183 HMDB0002117 C18H35NO 281.2718647 0 Guanosine 284.099 1.458 283.09165 HMDB0000133 C10H13N5O5 283.0916686 0 Aspartame 295.12857 4.225 294.12131 HMDB0001894 C14H18N2O5 294.1215717 1 Dimorphecolic acid 297.24246 11.06 296.23509 HMDB0004670 C18H32O3 296.2351449 0 Ricinoleic acid 299.25833 11.765 298.2509 HMDB0034297 C18H34O3 298.250795 0 Eicosapentaenoic acid 303.23157 9.974 302.22443 HMDB0001999 C20H30O2 302.2245802 0 Arachidonic acid 305.24747 11.047 304.24024 HMDB0001043 C20H32O2 304.2402303 0 N-Acetylneuraminic acid 310.1134 0.832 309.10597 HMDB0000230 C11H19NO9 309.1059812 0 Phenylalanylphenylalanine 313.15469 4.544 312.14742 HMDB0013302 C18H20N2O3 312.1473925 0 12-HETE 321.24268 11.527 320.23544 HMDB0006111 C20H32O3 320.2351449 1 Maltose 343.12332 0.859 342.11588 HMDB0000163 C12H22O11 342.1162115 1 3'-AMP 348.06931 0.803 347.06195 HMDB0003540 C10H14N5O7P 347.0630843 3 Chlorogenic acid 355.10223 3.634 354.09489 HMDB0003164 C16H18O9 354.0950822 1 N-Oleoyl GABA 368.31534 11.648 367.30843 HMDB0062335 C22H41NO3 367.3086442 1 N-Stearoyl GABA 370.33115 10.76 369.32415 HMDB0062341 C22H43NO3 369.3242942 0 Dioctyldiphenylamine 394.34317 11.821 393.33574 HMDB0061926 C28H43N 393.3395504 10 LysoPA(0:0/16:0) 411.25043 10.016 410.24315 HMDB0007849 C19H39O7P 410.2433401 0 LysoPC(14:0/0:0) 468.30862 8.971 467.30145 HMDB0010379 C22H46NO7P 467.3011893 1 LysoPE(18:2(9Z,12Z)/0:0) 478.29343 9.496 477.28615 HMDB0011507 C23H44NO7P 477.2855393 1 LysoPE(0:0/18:1(11Z)) 480.30872 10.449 479.30142 HMDB0011475 C23H46NO7P 479.3011893 0 LysoPC(18:0/0:0) 524.37085 11.21 523.36399 HMDB0010384 C26H54NO7P 523.3637896 0 METABOLITES_END #END