#METABOLOMICS WORKBENCH agoldman_20231102_071600 DATATRACK_ID:4438 STUDY_ID:ST002955 ANALYSIS_ID:AN004852 PROJECT_ID:PR001838
VERSION 1
CREATED_ON November 2, 2023, 9:05 am
#PROJECT
PR:PROJECT_TITLE Viremic non-progressors evade HIV-1 pathogenesis by CCR5Δ32 heterozygosity, low
PR:PROJECT_TITLE activation of cytotoxic cells and reduced IFN response
PR:PROJECT_SUMMARY Viremic Non-Progressors (VNPs) maintain normal CD4+ T-cell counts despite
PR:PROJECT_SUMMARY uncontrolled HIV-1 replication, but mechanisms leading to CD4+ T-cell
PR:PROJECT_SUMMARY preservation are incompletely characterized. We aim to generate a comprehensive
PR:PROJECT_SUMMARY understanding of this infrequent phenotype by comparing rates of cellular
PR:PROJECT_SUMMARY infection, immunophenotype, genomics, single-cell transcriptomics, metabolomics,
PR:PROJECT_SUMMARY and levels of plasma biomarkers in 16 VNPs and 29 HIV+ Progressors. During
PR:PROJECT_SUMMARY chronic infection VNPs show lower frequency of HIV-1-infected cells in
PR:PROJECT_SUMMARY periphery, which is associated with reduced CCR5 expression and higher
PR:PROJECT_SUMMARY prevalence of CCR5Δ32 heterozygosity. The CD8+ T-cell compartment displays a
PR:PROJECT_SUMMARY less cytotoxic and less activated phenotype in VNPs. Moreover, despite similar
PR:PROJECT_SUMMARY viremia, we found lower bystander CD4+ T-cell death in the VNPs, together with
PR:PROJECT_SUMMARY weaker IFN responses, reduced plasma levels of zonulin (a biomarker of
PR:PROJECT_SUMMARY intestinal permeability), altered tryptophan catabolism, and preserved LPS
PR:PROJECT_SUMMARY responsiveness in vitro. Overall, a complex multifactorial mechanism, suggesting
PR:PROJECT_SUMMARY gut-associated lymphoid tissue preservation, underlies resistance to HIV
PR:PROJECT_SUMMARY pathogenesis in VNPs.
PR:INSTITUTE IrsiCaixa
PR:LAST_NAME Martinez-Picado
PR:FIRST_NAME Javier
PR:ADDRESS Carretera de Canyet, s/n, 08916 Badalona, Barcelona
PR:EMAIL jmpicado@irsicaixa.es
PR:PHONE +34 934 65 63 74
#STUDY
ST:STUDY_TITLE Untargeted metabolomics analysis of plasma from viremic non-progressors (VNP),
ST:STUDY_TITLE progressors, and healthy control (HC) patients using high-resolution,
ST:STUDY_TITLE high-performance LC-MS/MS analysis.
ST:STUDY_SUMMARY Viremic Non-Progressors (VNPs) maintain normal CD4+ T-cell counts despite
ST:STUDY_SUMMARY uncontrolled HIV-1 replication, but mechanisms leading to CD4+ T-cell
ST:STUDY_SUMMARY preservation are incompletely characterized. We aim to generate a comprehensive
ST:STUDY_SUMMARY understanding of this infrequent phenotype by comparing rates of cellular
ST:STUDY_SUMMARY infection, immunophenotype, genomics, single-cell transcriptomics, metabolomics,
ST:STUDY_SUMMARY and levels of plasma biomarkers in 16 VNPs and 29 HIV+ Progressors. During
ST:STUDY_SUMMARY chronic infection VNPs show lower frequency of HIV-1-infected cells in
ST:STUDY_SUMMARY periphery, which is associated with reduced CCR5 expression and higher
ST:STUDY_SUMMARY prevalence of CCR5Δ32 heterozygosity. The CD8+ T-cell compartment displays a
ST:STUDY_SUMMARY less cytotoxic and less activated phenotype in VNPs. Moreover, despite similar
ST:STUDY_SUMMARY viremia, we found lower bystander CD4+ T-cell death in the VNPs, together with
ST:STUDY_SUMMARY weaker IFN responses, reduced plasma levels of zonulin (a biomarker of
ST:STUDY_SUMMARY intestinal permeability), altered tryptophan catabolism, and preserved LPS
ST:STUDY_SUMMARY responsiveness in vitro. Overall, a complex multifactorial mechanism, suggesting
ST:STUDY_SUMMARY gut-associated lymphoid tissue preservation, underlies resistance to HIV
ST:STUDY_SUMMARY pathogenesis in VNPs.
ST:INSTITUTE IrsiCaixa
ST:LAST_NAME Martinez-Picado
ST:FIRST_NAME Javier
ST:ADDRESS Carretera de Canyet, s/n, 08916 Badalona, Barcelona
ST:EMAIL jmpicado@irsicaixa.es
ST:PHONE +34 934 65 63 74
#SUBJECT
SU:SUBJECT_TYPE Human
SU:SUBJECT_SPECIES Homo sapiens
SU:TAXONOMY_ID 9606
#SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS C50 1 Group:Progressor RAW_FILE_NAME=Abdel-Mohsen_m22-L168-1.raw
SUBJECT_SAMPLE_FACTORS V11 2 Group:VNP RAW_FILE_NAME=Abdel-Mohsen_m22-L168-2.raw
SUBJECT_SAMPLE_FACTORS C85 3 Group:Progressor RAW_FILE_NAME=Abdel-Mohsen_m22-L168-3.raw
SUBJECT_SAMPLE_FACTORS C7 4 Group:Progressor RAW_FILE_NAME=Abdel-Mohsen_m22-L168-4.raw
SUBJECT_SAMPLE_FACTORS C26 5 Group:Progressor RAW_FILE_NAME=Abdel-Mohsen_m22-L168-5.raw
SUBJECT_SAMPLE_FACTORS C8 6 Group:Progressor RAW_FILE_NAME=Abdel-Mohsen_m22-L168-6.raw
SUBJECT_SAMPLE_FACTORS C37 7 Group:Progressor RAW_FILE_NAME=Abdel-Mohsen_m22-L168-7.raw
SUBJECT_SAMPLE_FACTORS HC2 8 Group:HC RAW_FILE_NAME=Abdel-Mohsen_m22-L168-8.raw
SUBJECT_SAMPLE_FACTORS V60 9 Group:VNP RAW_FILE_NAME=Abdel-Mohsen_m22-L168-9.raw
SUBJECT_SAMPLE_FACTORS C68 10 Group:Progressor RAW_FILE_NAME=Abdel-Mohsen_m22-L168-10.raw
SUBJECT_SAMPLE_FACTORS C15 11 Group:Progressor RAW_FILE_NAME=Abdel-Mohsen_m22-L168-11.raw
SUBJECT_SAMPLE_FACTORS C18 12 Group:Progressor RAW_FILE_NAME=Abdel-Mohsen_m22-L168-12.raw
SUBJECT_SAMPLE_FACTORS V8 13 Group:VNP RAW_FILE_NAME=Abdel-Mohsen_m22-L168-13.raw
SUBJECT_SAMPLE_FACTORS C42 14 Group:Progressor RAW_FILE_NAME=Abdel-Mohsen_m22-L168-14.raw
SUBJECT_SAMPLE_FACTORS C39 15 Group:Progressor RAW_FILE_NAME=Abdel-Mohsen_m22-L168-15.raw
SUBJECT_SAMPLE_FACTORS V12 16 Group:VNP RAW_FILE_NAME=Abdel-Mohsen_m22-L168-16.raw
SUBJECT_SAMPLE_FACTORS C52 17 Group:Progressor RAW_FILE_NAME=Abdel-Mohsen_m22-L168-17.raw
SUBJECT_SAMPLE_FACTORS V49 18 Group:VNP RAW_FILE_NAME=Abdel-Mohsen_m22-L168-18.raw
SUBJECT_SAMPLE_FACTORS C35 19 Group:Progressor RAW_FILE_NAME=Abdel-Mohsen_m22-L168-19.raw
SUBJECT_SAMPLE_FACTORS HC6 20 Group:HC RAW_FILE_NAME=Abdel-Mohsen_m22-L168-20.raw
SUBJECT_SAMPLE_FACTORS V1 21 Group:VNP RAW_FILE_NAME=Abdel-Mohsen_m22-L168-21.raw
SUBJECT_SAMPLE_FACTORS C61 22 Group:Progressor RAW_FILE_NAME=Abdel-Mohsen_m22-L168-22.raw
SUBJECT_SAMPLE_FACTORS V3 23 Group:VNP RAW_FILE_NAME=Abdel-Mohsen_m22-L168-23.raw
SUBJECT_SAMPLE_FACTORS V38 24 Group:VNP RAW_FILE_NAME=Abdel-Mohsen_m22-L168-24.raw
SUBJECT_SAMPLE_FACTORS C54 25 Group:Progressor RAW_FILE_NAME=Abdel-Mohsen_m22-L168-25.raw
SUBJECT_SAMPLE_FACTORS C64 26 Group:Progressor RAW_FILE_NAME=Abdel-Mohsen_m22-L168-26.raw
SUBJECT_SAMPLE_FACTORS C69 27 Group:Progressor RAW_FILE_NAME=Abdel-Mohsen_m22-L168-27.raw
SUBJECT_SAMPLE_FACTORS C47 28 Group:Progressor RAW_FILE_NAME=Abdel-Mohsen_m22-L168-28.raw
SUBJECT_SAMPLE_FACTORS HC4 29 Group:HC RAW_FILE_NAME=Abdel-Mohsen_m22-L168-29.raw
SUBJECT_SAMPLE_FACTORS V2 30 Group:VNP RAW_FILE_NAME=Abdel-Mohsen_m22-L168-30.raw
SUBJECT_SAMPLE_FACTORS C74 31 Group:Progressor RAW_FILE_NAME=Abdel-Mohsen_m22-L168-31.raw
SUBJECT_SAMPLE_FACTORS V4 32 Group:VNP RAW_FILE_NAME=Abdel-Mohsen_m22-L168-32.raw
SUBJECT_SAMPLE_FACTORS V15 33 Group:VNP RAW_FILE_NAME=Abdel-Mohsen_m22-L168-33.raw
SUBJECT_SAMPLE_FACTORS C51 34 Group:Progressor RAW_FILE_NAME=Abdel-Mohsen_m22-L168-34.raw
SUBJECT_SAMPLE_FACTORS V6 35 Group:VNP RAW_FILE_NAME=Abdel-Mohsen_m22-L168-35.raw
SUBJECT_SAMPLE_FACTORS C73 36 Group:Progressor RAW_FILE_NAME=Abdel-Mohsen_m22-L168-36.raw
SUBJECT_SAMPLE_FACTORS V14 37 Group:VNP RAW_FILE_NAME=Abdel-Mohsen_m22-L168-37.raw
SUBJECT_SAMPLE_FACTORS HC5 38 Group:HC RAW_FILE_NAME=Abdel-Mohsen_m22-L168-38.raw
SUBJECT_SAMPLE_FACTORS C75 39 Group:Progressor RAW_FILE_NAME=Abdel-Mohsen_m22-L168-39.raw
SUBJECT_SAMPLE_FACTORS HC3 40 Group:HC RAW_FILE_NAME=Abdel-Mohsen_m22-L168-40.raw
SUBJECT_SAMPLE_FACTORS V41 41 Group:VNP RAW_FILE_NAME=Abdel-Mohsen_m22-L168-41.raw
SUBJECT_SAMPLE_FACTORS C93 42 Group:Progressor RAW_FILE_NAME=Abdel-Mohsen_m22-L168-42.raw
SUBJECT_SAMPLE_FACTORS C14 43 Group:Progressor RAW_FILE_NAME=Abdel-Mohsen_m22-L168-43.raw
SUBJECT_SAMPLE_FACTORS HC1 44 Group:HC RAW_FILE_NAME=Abdel-Mohsen_m22-L168-44.raw
SUBJECT_SAMPLE_FACTORS C48 45 Group:Progressor RAW_FILE_NAME=Abdel-Mohsen_m22-L168-45.raw
SUBJECT_SAMPLE_FACTORS V7 46 Group:VNP RAW_FILE_NAME=Abdel-Mohsen_m22-L168-46.raw
SUBJECT_SAMPLE_FACTORS n/a QC-8 Group:n/a RAW_FILE_NAME=Abdel-Mohsen_m22-L168_QC_FullMS-Inj8.raw
SUBJECT_SAMPLE_FACTORS n/a QC-9 Group:n/a RAW_FILE_NAME=Abdel-Mohsen_m22-L168_QC_FullMS-Inj9.raw
SUBJECT_SAMPLE_FACTORS n/a QC-10 Group:n/a RAW_FILE_NAME=Abdel-Mohsen_m22-L168_QC_FullMS-Inj10.raw
SUBJECT_SAMPLE_FACTORS n/a QC-11 Group:n/a RAW_FILE_NAME=Abdel-Mohsen_m22-L168_QC_FullMS-Inj11.raw
SUBJECT_SAMPLE_FACTORS n/a QC-12 Group:n/a RAW_FILE_NAME=Abdel-Mohsen_m22-L168_QC_FullMS-Inj12.raw
#COLLECTION
CO:COLLECTION_SUMMARY Blood samples from HIV+ VNPs and Progressors were collected in EDTA-treated
CO:COLLECTION_SUMMARY tubes and plasma fraction was isolated by centrifugation at University Hospital
CO:COLLECTION_SUMMARY Germans Trias i Pujol (Barcelona, Spain). Blood samples from HIV seronegative
CO:COLLECTION_SUMMARY individuals were collected in EDTA-treated tubes and plasma fraction was
CO:COLLECTION_SUMMARY isolated by centrifugation at The Wistar Institute (Philadelphia, US).
CO:SAMPLE_TYPE Blood (plasma)
#TREATMENT
TR:TREATMENT_SUMMARY No treatment was applied. Inclusion criteria for each group were as follows: HC
TR:TREATMENT_SUMMARY - HIV seronegative; VNP - viral load > 10,000 copies/ml and CD4 T-cell decay
TR:TREATMENT_SUMMARY rate < 10% for a minimum of 4 years of ART-free follow-up; Progressor - viral
TR:TREATMENT_SUMMARY load > 10,000 copies/ml and CD4 T-cell decay rate > 10%.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY Briefly, polar metabolites were extracted from 50 µl plasma samples with 500
SP:SAMPLEPREP_SUMMARY µl of ice-cold 80:20 (v/v) methanol/water spiked with 1.5 µM heavy-labeled
SP:SAMPLEPREP_SUMMARY amino acid internal standard mix. Deproteinated supernatants were stored at
SP:SAMPLEPREP_SUMMARY −80 °C prior to analysis. A quality control (QC) pool sample was made by
SP:SAMPLEPREP_SUMMARY pooling a small aliquot from each sample extract.
SP:PROCESSING_STORAGE_CONDITIONS -80℃
SP:EXTRACT_STORAGE -80℃
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY Hydrophilic interaction liquid chromatography (HILIC) was performed at 0.2
CH:CHROMATOGRAPHY_SUMMARY ml/min on a ZIC-pHILIC column (2.1 mm × 150 mm, EMD Millipore) at 45 °C.
CH:CHROMATOGRAPHY_SUMMARY Solvent A was 20 mM ammonium carbonate, 5 µM medronic acid, 0.1% ammonium
CH:CHROMATOGRAPHY_SUMMARY hydroxide, pH 9.2, and solvent B was acetonitrile. The gradient was 85% B for 2
CH:CHROMATOGRAPHY_SUMMARY min, 85% B to 20% B over 15 min, 20% B to 85% B over 0.1 min, and 85% B for 8.9
CH:CHROMATOGRAPHY_SUMMARY min. The autosampler was held at 4 °C. For each analysis, 4 µl of sample was
CH:CHROMATOGRAPHY_SUMMARY injected.
CH:CHROMATOGRAPHY_TYPE HILIC
CH:INSTRUMENT_NAME Thermo Vanquish Horizon UHPLC
CH:COLUMN_NAME SeQuant ZIC- pHILIC (150 x 2.1mm,5um)
CH:SOLVENT_A 100% water; 20 mM ammonium carbonate; 5 µM medronic acid; 0.1% ammonium
CH:SOLVENT_A hydroxide, pH 9.2
CH:SOLVENT_B 100% acetonitrile
CH:FLOW_GRADIENT 85% B for 2 min, 85% B to 20% B over 15 min, 20% B to 85% B over 0.1 min, and
CH:FLOW_GRADIENT 85% B for 8.9 min
CH:FLOW_RATE 0.2 ml/min
CH:COLUMN_TEMPERATURE 45
#ANALYSIS
AN:ANALYSIS_TYPE MS
#MS
MS:INSTRUMENT_NAME Thermo Q Exactive HF-X Orbitrap
MS:INSTRUMENT_TYPE Orbitrap
MS:MS_TYPE ESI
MS:ION_MODE UNSPECIFIED
MS:MS_COMMENTS The following parameters were used for the MS analysis: sheath gas flow rate,
MS:MS_COMMENTS 40; auxiliary gas flow rate, 10; sweep gas flow rate, 2; auxiliary gas heater
MS:MS_COMMENTS temperature, 350 °C; spray voltage, 3.5 kV for positive mode and 3.2 kV for
MS:MS_COMMENTS negative mode; capillary temperature, 325 °C; and funnel RF level, 40. All
MS:MS_COMMENTS samples were analyzed by full MS with polarity switching. The QC sample was
MS:MS_COMMENTS analyzed at the start of the sample sequence and after every 3-4 samples. The QC
MS:MS_COMMENTS sample was also analyzed by data-dependent MS/MS with separate runs for positive
MS:MS_COMMENTS and negative ion modes. Full MS scans were acquired at 120,000 resolution with a
MS:MS_COMMENTS scan range of 65-975 m/z. Data-dependent MS/MS scans were acquired for the top
MS:MS_COMMENTS 10 highest intensity ions at 15,000 resolution with an isolation width of 1.0
MS:MS_COMMENTS m/z and stepped normalized collision energy of 20-40-60. Data analysis was
MS:MS_COMMENTS performed using Compound Discoverer 3.3 SP1 (Thermo Fisher Scientific) with
MS:MS_COMMENTS separate analyses for positive and negative polarities. Retention time alignment
MS:MS_COMMENTS used the adaptative curve model with 0.3 min maximum shift, 5 ppm mass
MS:MS_COMMENTS tolerance, and 3 S/N threshold. Peak detection required less than 5 ppm mass
MS:MS_COMMENTS error for extracted ion chromatograms with a 100,000 minimum peak intensity.
MS:MS_COMMENTS [M+H]+1 and [M-H]-1 adducts were considered. Peaks were required to have a width
MS:MS_COMMENTS at half height less than 1.0 min and a minimum of 5 scans. Components that had
MS:MS_COMMENTS only a monoisotopic peak and no further isotopes were discarded. The maximum
MS:MS_COMMENTS element count for isotope pattern modeling was C90H190N10O20P3S5. Compounds were
MS:MS_COMMENTS grouped across samples with 5 ppm mass error and 0.2 min retention time shift.
MS:MS_COMMENTS Peaks not detected initially in a given sample were determined using the fill
MS:MS_COMMENTS gaps algorithm with 5 ppm mass error and 1.5 S/N threshold with real peak
MS:MS_COMMENTS detection. The gap function uses a priority system to determine missing values:
MS:MS_COMMENTS 1) matching detected ions based on expected m/z and retention time regardless of
MS:MS_COMMENTS adduct assignment, 2) re-detecting peaks at lower thresholds, 3) simulating
MS:MS_COMMENTS peaks based on expected m/z, and 4) imputing spectrum noise based on detection
MS:MS_COMMENTS limit values. Compound quantifications were corrected for instrument drift by QC
MS:MS_COMMENTS areas using the cubic spline regression model. Values were further normalized to
MS:MS_COMMENTS the summed area of identified and filtered metabolites in each sample. Each
MS:MS_COMMENTS compound was required to be detected in all QC runs with an RSD less than 40%.
MS:MS_COMMENTS Metabolites were identified by accurate mass (5 ppm mass error) and retention
MS:MS_COMMENTS time (0.3 min shift) using a database generated from pure standards or by
MS:MS_COMMENTS accurate mass and MS/MS spectra using the mzCloud spectral database
MS:MS_COMMENTS (mzCloud.org) and selecting the best matches with HighChem HighRes identity
MS:MS_COMMENTS search match factors of 50 or greater. Results were manually processed to remove
MS:MS_COMMENTS entries with apparent peak mis-integrations and correct commonly misannotated
MS:MS_COMMENTS metabolites. Positive and negative data sets of identified compounds were
MS:MS_COMMENTS merged, and the preferred polarity was selected for compounds identified in both
MS:MS_COMMENTS polarities. For compounds identified multiple times at different retention
MS:MS_COMMENTS times, a single entry was selected with priority given to standards database
MS:MS_COMMENTS matches followed by greater mzCloud match factors and peak areas.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS Peak Area
MS_METABOLITE_DATA_START
Samples 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 QC-8 QC-9 QC-10 QC-11 QC-12
Factors Group:Progressor Group:VNP Group:Progressor Group:Progressor Group:Progressor Group:Progressor Group:Progressor Group:HC Group:VNP Group:Progressor Group:Progressor Group:Progressor Group:VNP Group:Progressor Group:Progressor Group:VNP Group:Progressor Group:VNP Group:Progressor Group:HC Group:VNP Group:Progressor Group:VNP Group:VNP Group:Progressor Group:Progressor Group:Progressor Group:Progressor Group:HC Group:VNP Group:Progressor Group:VNP Group:VNP Group:Progressor Group:VNP Group:Progressor Group:VNP Group:HC Group:Progressor Group:HC Group:VNP Group:Progressor Group:Progressor Group:HC Group:Progressor Group:VNP Group:n/a Group:n/a Group:n/a Group:n/a Group:n/a
(±)9-HpODE 35397010.73 22339976 32975181.31 21475283.42 22408612.86 17784280.98 30309432.63 12267698.34 27131408.91 13520264.51 35646250.51 28027398.51 29445478.74 19350612.81 30041537.21 39934899.81 47194156.32 21863251.75 93802517.72 45712233.04 66368702.93 59880442.53 33237726.79 15317692.99 27590991.43 20179895.43 41596299.26 35938759.81 32996028.9 34804162.69 21844053.03 33622087.13 66192950.13 42483496.08 55080728.23 35178778.32 53219538.78 62052962.33 28358631.68 45110361.2 58152631.77 18269613.35 25487083.95 45681548.96 18649711.87 41682830.62 35758362.04 35108472.61 35070848.48 35948710.46 33664954.13
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid 454466127.4 393234048.8 367095332.4 421748952.2 413540881.9 484631959.6 459537844.4 420491749.4 456303613.9 424709950.7 504846224 406373169.4 358048872.8 521922790.8 419489583 452240139.3 385876126.8 441116809 545283411.6 329724499.7 483059445.7 448331281.2 508066466.6 432187515.5 471553187.1 536351674.6 478045803.8 460109579.6 507669619.9 547261927.8 375013423.4 586448363.9 522772334.4 428066897.8 407260816.6 339142097.2 476991421 362305498.1 340530695.8 435891594.1 693555724 411606539.3 359594732.5 398465429.8 459609124.8 447158620.9 447642240.5 448801013.8 418880735.2 462459076.4 458999220
(2R)-2,3-Dihydroxypropanoic acid (mzCloud ID 1) 30949930.15 31733295.44 34221460.39 35528465.27 48312933.82 29922363.09 33889780.99 27510510.61 33322500.73 35535798.05 35110641.97 34811411.29 25327990.06 38940393.05 25934296.87 56827649.74 39439534.06 40510522.81 36640821.15 37789245.13 46526898.64 42971281.15 30126438.55 29170283.85 41969348.59 38526966.39 36156972.23 44245916.57 33036568.97 39578369.89 30398985.77 28886549.98 46904289.69 34635059.23 31670680.23 43317849.92 34025251.1 44505726.48 38124377.29 40866234.77 41705290.56 42774147.94 35594298.56 35312407.83 32131293.13 34888328.56 38084456.38 37303113.73 35132577.42 37726401.64 36564675.7
(2R)-2,3-Dihydroxypropanoic acid (mzCloud ID 2) 16265742.73 18133531.53 12844378.43 13495551.55 14687677.86 10183520.96 16399025.1 7797072.54 14858164.39 10378627.28 10783082.2 18380872.87 19383720.22 12487966.73 11604638.97 9523009.912 15209297.28 6089357.836 16650389.16 5938936.796 18861819.97 17858400.14 23876630.01 15652763.94 26724488.34 10464559.79 14108908.61 16455845.97 8896895.797 13925617.76 14237530.44 8446499.756 11330563.16 15684089.31 11656912.97 12122412.76 11739301.48 14827525.24 12212831.83 4569835.396 7975780.724 18500789.18 8979068.868 4758588.175 15532284.52 12749549.62 13378016.44 13268690.38 13108332.12 12870266.92 13334433.19
?-Linolenic Acid 101907551.8 162134530.8 336330236.7 154441272.2 229895342.4 114078179.8 449107353.1 98761914.26 160562000.6 176254121.4 240315701.5 124091896.5 150213039.8 102971202.9 161343946.5 242174385.2 227311341.9 120623957.8 318248049.8 220684861.6 157232111 137703941.9 276226487.2 223038946.1 548747648 209346178.1 131747681.4 264122702.1 547761681.1 243535321.8 373377775.9 262627725.4 285522121.8 165600838.5 274191683.2 157352622.7 280369924.2 350397104.3 113828690.4 358960829 109027913.3 121647352.3 190591502.5 163043052.6 191783089.3 284953969.6 221852748.2 221882524.2 224300268 223952331.5 223266976.2
1,5-Anhydro-D-glucitol 536198406.9 565186589.5 572245258.8 926886364.6 906944095.8 864934644.1 612576488.8 399797300 774666477.9 548382672.8 657721199 496828064.2 870733667.6 450786352.5 724745627.4 717794014.3 605478881.3 859867476.5 1519824617 512921782 665452491.9 388605388.7 454462006.7 695755691.6 535037852.1 932941099.3 954763219.1 697946142.4 1007249859 635178631.3 372607747.6 496376225.8 667778227.5 542846984.4 675846333.7 608264601.7 637124979.6 1096406558 874320787.1 592707176.4 1152168305 562417728.5 244175167.2 486674073.7 538819323.1 905476635.9 680506139.6 672190212.6 676987426.5 651879923.4 681077234.1
10-Hydroxydecanoic acid 28167670.49 8541383.63 29256708.25 17551089.76 34197034.26 7036105.247 28656888.98 12104799.12 7067484.765 7928102.017 21174428.23 6171545.73 7663560.386 20196415.54 13055362.48 11736493.41 26852240.69 8206514.335 33612003.57 37101074.62 42173461.29 12863871.3 7548657.357 8589974.602 9506142.284 11103034.48 14973009.99 12292158.22 6579974.515 8549197.868 7412018.667 16706086.99 40307488.59 15177367.56 20606209.57 13953166.5 17575621.4 79058177.63 7699970.22 34879422.35 23893145.22 9968454.421 3410807.889 25517374.14 5294399.562 8955811.285 15167379.49 15423001.39 15709764.3 14849538.73 16982938.17
11(E)-Eicosenoic Acid 26268145.51 45371057.52 49607720.15 28686558.62 106475223.6 26015068.84 82971803.89 20346070.68 36392748.41 44258233.54 33953213.8 22272751.38 25143693.56 20908307.26 28806131.27 45475609.19 76716363.27 29414640.55 37712344.47 29981431.75 29717618.47 40790170.21 56412897.14 50776763.68 108876072.6 75080118.59 29568226.39 105614880.1 55881282.57 106638757 98734592.01 73321056.65 91590167.52 37964484.85 188138810.6 29464680.32 93208553.22 41278985.71 35394241.21 65687002.21 23767158.95 74627582.51 62854252.16 32672569.8 46424635.83 145704641.6 58257712.63 58532644.31 59141248.37 59598757.56 58581258.45
11(Z),14(Z)-Eicosadienoic Acid 21175197 48999513.06 44272551.86 25084233.69 66233735.67 23111914.83 65623100.63 26536837.06 26328124.34 27960103.88 39046888.32 17301536.93 18934681.04 17033731.39 34357375.39 42424583.51 49119694.7 29794008.23 38113357.86 22670671.48 43425330.5 41348392.32 37311583.55 51854570.43 78041884.84 62480499.99 31926837.53 67314424.96 56375973.58 53116211.98 74857613.49 62179596.71 69481433.13 31385460.16 57773537.78 30022667.01 63314578.82 25917925.85 22494779.36 32869755.54 21814616.81 35102012.41 49693441.89 23289138.15 36459863.63 52941050.93 41439252.82 41502656.51 42050578.5 41513784.86 41611925.93
13(S)-HOTrE 18242026.26 22645057.5 35432962.81 19702253.85 27672323.52 17228570.8 18427337.51 13088848.26 24257540.95 12404868.09 22503259.16 9828146.049 24115099.54 14482295.48 22729398.47 29474718.39 32407721.43 26289029.89 52108007.13 35652848.72 113518274.2 35683993.08 17902665.38 18794193.29 18467540.86 27400469.07 25498382.03 22620523.78 27979013.34 23663201.49 18615411.32 22443027.64 35642674.87 28153623.26 22821626.98 20637756.75 24788112.8 26031577.01 31364221.4 32974558.99 32591056.41 17192504.83 19219818.93 16911043.82 17191363.12 19158983.58 23341374.59 23457116.09 22847386.64 23340255.16 23322896.33
16-Hydroxyhexadecanoic acid 26728962.03 34337230.33 34283632.95 27132779.68 41980517.61 25524519.07 45752631.85 15535710.56 23198320.13 25828524.6 27307121.43 24924577.43 28117209.64 19253167.74 25895602.82 41258415.69 26982430.64 33316318.58 21625458.13 18422399.75 23645501.18 36011518.76 34603415.24 42377640.7 50047657.18 40405644.54 24363264.09 41045193.69 15391045.23 37115458.33 43968104.53 27100840.12 41564676.86 35437532.47 33795098.5 29694523.97 43965424.38 31841783.63 35276847.39 26162475.85 15054721.59 35496810.34 33317037.4 27160294.25 29238991.78 39753167.69 35312959.22 34710491.46 35001009.41 35626204.43 35611087.73
1-Methylhistidine 949236751.2 508244826 801045813.7 968370625.8 741972741.8 666290316.2 739229772.2 1102165350 574113324.8 514711389.1 621164273.2 877678791 1023498581 703576619.8 758083805.1 675301117.9 771161496.4 731397163 649013218.1 670496731.7 941303863.3 830800675.4 511753858.2 660593668.2 546733206.7 596262016.3 909572398.1 602616378.4 829066659.2 841064455.4 827061160.8 747592542.2 632941444 603053622.4 848138132.6 484459547.4 632923777.6 590583350.3 701365193.8 546708002.4 514702981.4 713659125.9 994726035.5 498333528.8 505083450.3 591614385.8 697122582.1 702938867.2 718793492.6 736937620.8 713221320.7
1-Methylnicotinamide 29649871.46 19612023.15 32339295.31 24416248.84 5590704.969 14687424.22 29200062.31 48445566.43 13769673.05 26122630 17336616.99 7279830.404 15177985.07 10343576.91 21177197.67 36071578.9 6967045.195 29570373.84 9271713.273 8375576.466 70746917.22 15719593.15 9855216.22 30251057.05 18304780.3 30754362.45 18231052.59 32649035.64 18754091.38 20646519.83 21349882.18 14836002.98 10553315.55 54184167.66 9047101.861 14764164.72 9210257.945 9466179.436 18273081.15 5329035.084 23968898.56 26816153.27 33814637.82 33187580.54 22661323.43 25073847.08 22033637.63 22435668.27 22463781.79 21845000.54 21864980.62
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methyl-4H-chromen-4-one 487093055 546086218.3 471790826 444186048.5 556938134.5 562833421.2 527127450.4 454525691.7 574505973.8 441252854 518435955.9 609672014.5 493197607.9 523428502.8 520720802.3 518706088.5 513524995.6 576160583.5 623315750.5 484604338.4 549187763.8 607018304 615502096.6 560629054 580966216.3 619217028.8 532371509.1 532390618.3 550051523.1 498052911.5 476679091.1 473408431.6 566960453.1 545265549.3 467115127.6 522163875 569915300.9 530811289.9 483337647 478181888.8 616740270.8 508372716.3 459541345.2 521976337.8 518651092.2 497470045.9 482154071.3 499053814.7 508176967.7 495217167.5 503060042.4
2,3-Dihydroxybenzoic acid 12364724.38 1244134.455 2228306.245 2953321.708 1460676.533 2630414.005 1173373.922 1356765.622 9122908.78 6572915.026 813302.6718 1352739.666 5195541.223 3593374.968 1875065.485 792059.0042 2114035.397 5540454.673 15397960.88 6024916.216 2429301.308 3320355.396 2001774.979 2536065.603 503481.4527 549821.5716 1641508.009 6982068.182 1737027.793 8211785.642 4670918.007 866673.2248 3175324.459 1164838.161 7649116.047 4464186.837 1471578.705 6402546.241 5508590.249 16364122.2 2437737.014 1011588.625 574735.5626 7244485.232 1854738.223 948521.2814 4038434.125 4015669.152 3923417.857 4074705.44 4068303.524
2,4-Dihydroxybenzoic acid 12712706.05 7278601.925 4133676.169 5281091.852 2513857.801 16169826.74 5446580.294 612096.2302 6344368.295 22309019.64 899271.0919 19347226.12 13367135.57 10253588.67 18832972.78 14267593.59 10893696.66 4367532.834 4721087.932 66034338.75 5488828.709 11974546.05 13466570.62 10626665.72 10487498.44 7113561.736 10452317.85 16340486.05 6064404.326 5502406.05 21861407.91 2103227.355 9084769.996 10387093.53 4612072.085 5967990.568 9021902.64 79617902.89 15949052.85 41787527.15 25612871.97 2716011.545 5106645.397 53170449 17138967.59 7654237.565 12832976.41 13223289.1 12508550.15 13000407.01 13109291.97
2,5-Dihydroxybenzaldehyde 8115411.761 1575586.219 6828251.342 2459889.918 4107807.951 6999762.606 8443996.374 2490283.596 7037445.582 6316234.455 4611217.501 6867702.547 4435809.099 5700847.027 3173279.712 4230477.843 12473931.94 2683564.747 3374543.83 11893176.41 4125822.425 8474970.339 4648765.811 31188491.17 2471249.266 3630232.52 4569889.803 3916891.018 7163353.04 379149228.3 5991705.791 3287752.486 13120222.66 4927437.65 1284510726 16001473.86 1989643.073 14229514.51 3391103.844 7810761.187 7410398.831 552605.7737 916449.7917 8841587.83 16409798.68 2084924.676 44830019.8 46974535.13 46827886.35 49768871.43 46160072.41
2,6-Di-tert-butyl-1,4-benzoquinone 10112860.17 18130733.86 18167304 9370942.196 20680456.43 6880932.521 14335400.71 9507038.296 23272486.6 10709343.22 16931181.66 9096414.195 20472463.57 15071857.36 20963196.39 21604207.1 25948909.13 19278434.57 36294084.31 20156399.56 23385910.96 28934105.75 15507317.52 14464519.18 18246575.24 19234638.55 25204629.09 30226340.41 36520318.63 25203259.37 11200009.74 22298327.51 23405111 17324245.42 19886823.02 19331241.65 19259666.96 26982971.43 16402503.43 33587601.26 37542826.57 13463527.03 16779301.3 19095190 13316238.06 12977748.55 20087370.25 19230120.31 18949524.6 19406026.55 19060129.46
2-Hydroxyhippuric acid (mzCloud ID 1) 1203687.328 233004.4777 641538.6985 9029078.553 475516.6734 1156289.049 2292866.365 281477.5132 552769.5128 770510.374 497256.8242 678987.175 754667.7353 365183.3589 293825.2259 302353.6421 2955808.356 254248.2054 320071.8089 2795122.381 418765.7797 2423555.442 563372.6434 12355323.59 339645.4648 334764.2817 608368.5985 600246.3443 1276651.55 186745508.9 742925.9602 303644.9111 2293015.406 555045.1564 436210617.8 4859214.703 152508.0167 2941146.674 472704.8034 1663494.236 1784812.591 401705.1049 299209.5564 2710106.338 2612380.896 176339.0288 16042842.76 15660112.4 16123151.01 16210913.15 15760658.55
2-Hydroxyhippuric acid (mzCloud ID 2) 21224853.52 3539048.295 1105660.486 4850755.205 2013129.439 8499937.296 4527272.197 236236.0173 10444175.42 382616409.7 8530123.531 8255039.102 6653689.2 8916194.317 2321623.073 2312145.807 45683684.53 743537.4645 621409.4558 26989791.25 3532758.633 7406231.138 42414186.28 6046243.131 1802340.471 3390739.552 1448029.55 2721717.318 554451.91 5745213.231 9616858.962 87130641.6 1946900.198 27705658.13 20902626.28 18841024.41 2387011.432 31348353.85 4939513.929 7961913.597 25111817.77 14097073.44 2069277.895 14950348.23 2541466.229 680493.0252 19653871.65 19348375.94 19890364.59 19896061.18 19282949.27
2-Oxindole 151713259.3 122183739.3 78618657.22 85871496.72 26340546.11 21832768.37 82703732.63 233842848.2 69347863.2 172154623.8 60804792.76 59661340.22 90693182.23 190247445.7 130274395.1 54314664.8 35549636.3 74858188.03 30507008.6 159697078.3 105496956.5 90217262.42 48832757.52 90793828.48 80619893.26 37737648.34 89695873.35 75958192.66 95998330.18 97186371.08 53449657.84 24545412.9 92366617.99 71303693.3 117493288.9 87306801.89 39411359.92 81699028.29 23125019.07 121341673.2 133877166.2 42509149.63 64574288.2 40335593.3 111577981 15074929.5 87485556.74 88791439.54 84134908.31 91892270.67 82524990.08
3-Indoxyl sulphate 809432188.7 548209196.9 351983543.8 376380046.8 127307390.9 126615508.1 380842834.3 1125913766 315129474.8 828120327 286320166 261898059.8 460572517.8 930278786.3 630481076.6 242203420.5 172783669.4 353659592.7 181869431.5 769471666.2 479576642.6 375043179.1 225144860.3 356739337.2 393539776.5 224078952.8 440288584.3 332809704.1 455755962.5 406282078 243929889.6 123928332.3 480528009.3 405347874.7 534551511.7 381693688.7 188694076.4 356557565.8 108185956.9 518019720.4 623144326.8 228841180.2 315012430.8 210843393.9 515984599 103646343.1 379901592 406282868.9 390422658.9 407733014.2 400089841.5
3-Methoxyphenylacetic acid 13302269.71 5791708.945 4117601.492 1852361.545 4553093.738 5514158.812 4461719.475 969521.249 850249.6836 277210921.1 11304657.43 6172028.396 6202601.893 16089130.12 4111273.858 2383845.089 71261190.86 3174134.152 5759187.996 36342132.1 9454735.894 1310400.277 36654051.29 7608261.302 4671114.963 8801333.498 3101414.479 3708380.599 2352792.436 2487499.93 10869098.28 36926992.73 1903567.389 27232246.33 1389774.858 19540686.57 2721616.718 34561802.01 4003223.83 7068625.621 37376592.37 23216959.86 6410830.812 12550827.58 1336406.945 7630112.915 18219736.83 17468483.15 18133203.26 18579382.37 18077568.71
3-Methylhistidine 476275643.3 1309054055 2056597062 383824702.7 904836086.3 2388074148 1113503408 597685470.1 1688498492 1557086998 1648317629 508435102.7 3199145635 1051734217 2823028859 454974922.3 1706320953 474794398.7 840775317.1 2887623377 3448263930 622872666.8 1055685144 964545607.1 427823589 699510603.4 1322008414 235167166.7 282122076 622185977.1 2118295616 194808667.3 1149999638 615476532.6 463924415.6 981213053.1 1140899940 1235343166 649510559.1 104040982.3 657405973.7 2076391528 624739305.4 248697838.8 1757447606 3086027785 1217429520 1210727096 1217020720 1205460503 1228099101
3-methylphenylacetic acid 13888475.65 25144009.5 47009703.87 26026737.48 12184606.07 19920821.65 27642380.2 5203023.975 22792716.3 60176868.32 43455238.43 29673266.27 24267241.51 22544970.64 27637425.23 29647153.71 62968384.16 15861531.65 25096646.94 30887369.24 25451411.16 30609537.98 18858210.63 23104652.71 20464331.73 34537552.64 21445444.49 10474795.62 5602663.691 15781238.44 44100213.5 14218302.62 29516216.9 16685848.26 22800347.83 37147310.81 17220092.33 4446751.954 31843974.15 6230099.483 7683760.855 73210853.8 28171522.66 32734918.45 48777986.12 15065154.96 27094431.8 26973550.81 26872539.02 26800165.28 27143561.22
3-Methylxanthine 19574647.88 8028157.081 4472538.712 21303735.1 2855387.316 9002610.455 15746024.97 14607775.51 5072388.587 22315151.21 6058630.978 23990854.37 3500377.603 4465763.922 4969491.044 17747734.27 42666637.75 4639958.031 2190379.635 36101246.47 276253.652 23299610.85 67930966.26 18693207.33 30871002.06 10082373.17 3115445.486 6637748.735 1948306.286 13620968.59 186483.3876 29272595.5 5964796.676 2361480.939 151681.2997 28582179.37 589520.4073 23566998.85 25860502.49 13128893.64 299732.5864 19679777.14 17109416.33 34499953.49 4938823.859 23895756.93 13036612.4 13270021.65 13160210.18 13465907.3 13668667.5
3-Phosphoglyceric acid 4972203.856 7622873.505 12626498.18 12128484.56 16280519.97 7327908.162 12085809.44 14511611.39 27077997.34 9888990.723 10865855.79 8409506.712 16269998.13 12371914.16 17111180.13 6451136.813 15547836.25 15518849.5 18786680.75 26161268.75 3159216.483 13164519.65 13728891.89 13404653.64 5387879.446 17206563.51 14915098.95 11512754.9 13289250.39 17335983.44 6180859.114 19722305.59 16444690.03 19747825.98 16209903.47 25819265.22 22871247.38 21434507.7 35656700.51 11099622.06 7680342.507 11239308.59 16538019.55 21283598.62 18586789.31 18043280.86 16019077.17 15419192.77 14914446.85 15663008.1 15367538.61
4-Hydroxyproline 885544016.1 566586609.7 1316205827 926520064.5 982059502.9 677831134.6 916296013 2362606852 619059276.2 487980851.4 604240348.6 977038188.7 622231234.7 1355238598 771609297.3 1496749067 769332083.2 1082621432 1226732829 972604963.2 1034164650 615549449.9 475205842.6 650595296.8 536427934 560502741.5 1073864475 883282695.2 1484542978 593873918.6 427645417.9 1605979710 483885699.9 758872014 620513452.8 838501434.7 767694074.1 600462489.2 691509285.3 559773499.9 1082954857 656614574.2 1109980860 896705184.6 469066392 499064163 862601435.4 842738845.6 852661395 862812941.8 858491230.9
4-Methylphenol 45278496.58 33465613.88 47469245.01 21399903.01 13127440.17 36997366.55 34546940.33 74934542.66 7201049.361 38953078.3 54731623.47 22164793.01 12048054.4 56043105.72 50888378.64 30192948.31 12277260.87 46024384.83 11674706.67 56493125.39 11537967.36 105437947.3 36989742.35 15693113.17 16377695.98 36609640.88 45380102.4 18367900.93 36305541.67 45986158.9 28603213.58 39126720.19 32693445.05 30923902.77 74376504 51395303.71 30754662.77 59562167.36 32850221.35 850622.9067 26146681.09 105432301.7 31470747.45 55985544.99 56667314.67 28047067.67 37486953.4 38188269.63 38846032.23 40276127.06 39575437.97
4-Pyridoxic acid 4762469.084 700704.4182 5109388.703 7022138.358 1645031.408 4660840.543 3425757.092 198994013.5 4251762.375 26483072.09 3929556.443 2349886.447 2885368.284 2475775.328 5163296.332 5076159.466 1566330.641 17147509.82 2920256.546 23739002.27 27273460.11 1566118.847 2190757.064 5033458.547 7141309.941 6324722.161 4321194.278 2401831.152 3134937.175 3241122.279 4793036.314 1619868.908 2583127.632 7296695.251 4746576.107 34092010.18 2274088.809 4596750.683 1682786.254 2670609.328 981433.2082 4467348.862 4068580.332 31414617.62 9143717.087 8112291.25 11339721.56 13045582.52 13549761.69 13039538.14 12924859.37
7-Methylguanine 48944327.37 48502642.84 44282274.8 59892133.8 47876246.77 45310739.88 46032793.11 25442804.56 36905510.48 38558864.02 59493184.03 38548858.74 52904071.79 42790526.46 35556471.52 48727561.98 32093876.1 63563584.03 61013510.09 39070907.71 40960388.67 64913755.8 43541818.75 41957967.7 41952472.64 42512476.66 37955267.14 40877259.56 42442051.91 42472414.48 38518758.04 38296400.92 55069062.86 45975082.47 43876507.94 44504719.59 39432515.95 45374630.19 46621185.93 38831062.46 48392798.21 48137846.54 24373063.72 34359219.89 31653904.64 40120840.37 42134275.88 40751925.04 41963951.07 40697863.53 39630152.09
8Z,11Z,14Z-Eicosatrienoic acid 22355505.8 50458664.41 41990272.09 23423865.45 64166776.9 28718844.43 67023733.11 22406018.41 29037759.96 39344635.67 56664055.79 32686825.18 24418818.66 27252854.79 45939935.66 35368810.17 51272826.86 41926337.74 28595663.96 24370849.23 45625707.94 43542264.32 41274025.44 55721662.95 75373764.01 54982419.55 29920545.54 78624359.36 54205601.24 53531868.69 71274237.51 72655616.53 52738496.73 33963468.92 55044637.55 35829510.79 61797575.16 29520538.69 38371482.33 14507884.93 24035687.74 44426532.62 53537310.08 26752300.51 38734082.5 53639182.98 43494645.92 41290396.23 43523019.84 43486782.31 43422149.24
9-Methyluric acid 118581756.7 44619592.66 25855439 38782672.03 16476019.7 56045493.3 72416909.26 73941057.73 26446334.52 101765349.4 32581475.68 92498874.28 30231087.12 34359293.18 15565049.68 55964730.43 65608948.55 28463080.54 12053212.4 160818123.8 6406693.16 98632525.07 124309453 39044163.7 60765563.01 62793753.54 15068385.86 34757758.58 9513665.903 57976104.5 1387268.781 200781159 51930143.76 20803425.81 3343925.689 103098531.6 5053042.136 64100030.3 92901003.41 27346403.41 3556754.522 120915444.7 36699159.28 83754576.36 26476986.44 86332223.24 59628650.19 58137910.94 58208343.21 57268742.37 57373968.32
Acetophenone 9731892.553 12479260.22 11313812.48 10503174.6 8902872.306 13994916.47 8642050.609 11194720.59 13850235.51 10125764.85 11898831.2 11824772.71 8624151.143 14005588.55 11715450.36 10583304.99 7894395.891 10331393.03 11174610.95 8111544.479 9414735.574 11535741.62 8511447.391 11080147.9 6410220.68 7965077.268 13164471.1 10904245.21 10089827.22 10666344.32 9307394.618 13199119.71 10696434.55 9605233.711 8428413.639 10134483.74 9862932.756 9511571.479 11160213.95 13650493.63 12823365.54 10973999.82 9781129.496 13291530.51 12546812.47 14348589.97 11471911.62 10976915.34 10593170.54 11106004.56 8118302.74
Adenosine monophosphate 5848958.323 8892403.583 9572024.512 8199338.93 13392158.4 6431443.634 9238210.359 9165209.776 14707109.07 8343713.78 11544365.18 8698354.234 8174067.273 12165404.08 10909447.22 11271728.92 10995979.81 14840986.63 9500023.329 22722022.79 2696193.225 10127320.9 10023646.06 8706316.833 4539670.577 11418892.65 10355229.33 8902036.169 14673124.05 11918918.4 5086290.719 20508885.79 18406567.01 12669213.33 8189494.74 17511037.83 14862992.35 16985541.72 15638008.14 14281186.42 5847853.794 6746209.921 14542583.6 15030573.15 13400369.28 13351774.65 11322625.62 11398046.86 11560034.54 11523424.85 11407119.97
Adenosine triphosphate 250721.337 447174.5369 1696122.583 1373187.199 1854035.817 475106.8523 1959792.658 3482506.32 4300991.029 3029688.405 2051948.667 1137477.118 4736593.482 5852112.861 4135398.157 5728567.437 6479244.28 4078034.959 3550251.71 6526203.951 1814765.396 4202685.363 3215054.731 4595600.554 2119153.589 7988763.59 5787068.71 5819835.656 6395680.302 9722775.173 2493517.186 12580925.63 5792790.478 10304250.56 6480774.089 13614683.51 7649090.752 8857182.17 14007231.34 6421444.636 3114254.542 3885627.502 8461705.133 10690657.94 7817708.321 6510573.067 4759112.617 4802091.399 4712040.767 4654880.146 4704658.457
ADP 5012383.4 5674779.823 11289952.02 7632268.051 12762651.96 4478784.384 9702545.595 11877914.12 18742548.57 10748622.47 7385605.588 5165044.7 12996782.81 17375370.75 12179642.74 14503437.89 17510722.8 14104692.16 10089082.72 25506079.45 3609736.663 11303840.12 10135805.63 10564302.16 3591172.424 20724290.58 15297419.72 12480059.95 17288974.72 22394834.83 5317410.572 32085632.67 19515859.61 27419116.86 15090654.71 34314217.88 27049508.31 24206603.65 34550760.64 16781351.23 7711664.411 9693711.233 23742912.89 26293546.93 21444330.03 21517325.65 14496437.6 14148055.16 14205854.98 13986206.11 14176145.8
Arachidonic acid 102985805.9 147372170.5 213940143.2 82678974.74 197995268.5 124335927.1 164396691.8 139632166.1 141342784.9 122190926.9 211708609.7 106307809.6 122956004.2 115218117.6 177170225.6 123643153.8 171869574.4 138350335.1 146719935.3 95078633.97 176596986.8 129144369.9 191420023.9 205609125 205568757.3 206761814.7 124254756.4 219628138 204951890.8 187798105.3 271961286.6 207220549.1 161169894.1 188290860 213990828.1 143100057.1 236291868.2 118847233.3 142041007.4 127228791.3 112306780.9 160933497 215910686.7 168802411.4 129482391.2 248424143.1 167262394.4 167628786.5 166218605.6 167732995.3 167657664.5
Betaine 9644064940 12350219607 12107647961 11718600251 12094152399 10585310827 12076916684 7435871486 15663127254 16767767857 19627227000 12408651528 8872718678 3887550735 11170094850 7499188858 9995866305 11562401131 16260468890 7325154251 13918902944 15071262463 11953425786 12772778356 12355162607 10089340746 10005204953 9982639130 12258449955 9031685033 9893303569 4718357172 10922501572 9907562184 12799688885 8815502678 11306821216 11968787069 11191527998 9303774271 13485701635 12842785667 18425096702 14902722681 7983750188 10202485528 12043122412 11724675169 12027099569 11553897538 11476443590
Bicyclo Prostaglandin E2 8120476.426 4077575.795 10364602.82 24825693.41 6518215.604 5283939.831 14845180.99 249049.2161 5192435.142 17603872.12 1141627.375 2031816.585 16486092.85 4047840.589 4231995.487 1600440.146 20162775.28 13711891.84 1018308.603 18364394.46 710068.3954 15267041 3906683.411 2350195.99 647374.8649 5917326.218 1060470.149 3504949.504 1043711.302 1036121.89 7596980.305 4646652.589 5385794.001 4466431.335 1009924.296 27792713.11 7366396.805 10594615.08 15734644.86 940280.1337 2259045.284 22521240.83 10073324.18 2237020.996 6131086.605 19114957.18 7876324.482 7958156.463 8494191.531 8100599.554 8089224.878
Bilirubin (mzCloud ID 1) 5609611.048 14954158.9 8352132.043 14366228.67 31162610.48 3108498.235 13550787.7 4796099.846 9690823.543 15197218.54 8950323.111 3930071.489 9820704.597 1451798.742 13837081.39 50382387.01 10437901.97 20412711.29 11943721.83 5158903.409 11261126.61 25279232.64 2311809.896 34381839.98 25205830.47 17102806.36 12144513.91 25127648.68 29035785.97 15774534.64 25484179.55 15650999.67 30551483.1 17201899.1 16944051.83 7365539.934 7883682.167 39855113.56 15536084.3 8877748.227 18164818.73 18311617.5 21272361.37 17489388.81 9758279.187 7450386.609 13337790.36 13177644.49 13152107.87 13293721.79 12585441.17
Bilirubin (mzCloud ID 2) 3899674.46 8135277.315 5385450.453 9760296.83 19640189.15 2321202.351 4397390.756 1667338.499 4883532.675 6357420.761 6130307.007 1478266.3 4319479.275 890449.7837 5296993.59 33557463.02 4915544.68 7750899.035 6487750.286 2721162.016 3600984.223 9730792.81 2227480.898 8053143.746 12392720.22 7163523.01 4546176.112 11286552.64 10059920.42 7477995.326 7624228.539 3095260.309 18021484.56 4908552.646 9835918.801 4537724.292 3928791.178 14674860.53 2892192.666 2517704.135 6085073.981 9794432.553 4755938.614 1330710.239 3495678.767 3684566.308 7713231.003 7908329.238 8059342.409 8895291.346 8319369.594
Caffeine 346327228.9 79137131.57 94961369.59 364994781.1 28726280.39 67726879.38 106899583.4 851752102.4 31419297.44 326053821.7 641383555.1 34991010.64 64031004.65 243954418 53929060.3 67397771.39 74373200.41 25194974.96 24957981.69 810998494.8 20819329.44 467936181.5 54818178.81 52944737.02 65884255.06 29048843.89 18576501.99 113842319.7 24291029.97 72311007.68 33969241.3 102683916.1 90102712.74 22919580.61 15687059.7 488268000.4 21639962.92 245654296.2 65800822.25 60462098.62 21411726.88 318589239 161063909.3 116647380.5 24510461.61 124331485.7 206476136.8 206514859 199155591.5 206917468.3 207826108.2
Cholic acid (mzCloud ID 1) 39623355 396133.8168 6032456.338 13166292.05 57449515.55 4373804.69 1899917.88 1553814.426 2319876.377 4627375.97 58229229.52 1469303.334 4898199.512 1282184.705 6041239.336 23907982.32 7355010.489 1271432.874 75356981.11 8727291.423 123080382.7 2349586.43 1403762.741 778808.2195 1284627.602 689431.3417 4922205.785 2196847.737 16514718.84 254757.0184 446752.3809 964662.7233 525331.0653 1167398.83 1106125.171 8536430.586 200238.9992 2004238.435 86094380.86 7015730.98 3581082.55 950191.2441 7336660.354 1303598.763 517336.2368 626319.1287 12654157.26 12227926.47 12531438.1 12705191.97 12133051.5
Cholic acid (mzCloud ID 2) 33647772.11 568117.2377 8607563.84 13239396.33 42297958.47 4760119.019 2204804.448 1352197.432 2139017.711 5459223.353 65729319.55 1351948.212 4875657.345 2356348.838 5572982.734 20358950.53 6119099.037 1255227.815 72489246.75 10079365.56 97346372.05 2561014.773 1386268.819 1277530.721 1186854.962 999251.0994 4060746.417 2486589.99 17344864.1 1031013.488 792691.8408 1155877.451 525000.2464 1425544.048 1557245.578 11062695.43 421875.6564 2547456.501 68082102.83 6096571.94 4720985.948 1656034.058 7490970.32 2327060.823 998677.214 576328.8965 11944850.02 12253218.63 12349656.52 11718401.76 12144504.34
Choline 870133057.9 849254490 748261458.8 861738908.8 812194107.7 860647754.1 641818026.9 796764421.3 894493754.7 1043834096 1134759218 803618828.8 607081392.1 662906794.2 857959583.4 873405212.5 842567989.3 1024212735 1057252892 826282020 728174543 1015071536 832153865.3 1443688717 1037178146 1021893770 784680599.1 726725593.4 1210251169 877181005.1 888822344 848635091.9 1459326356 1023088742 1005449697 854910569.6 952778548.8 878249473 903698417.7 826818967 755209158.1 889883861.2 1170531672 1163094951 780602633.4 1016074998 938192362.1 931141473 948354644.3 927735052.4 929856604.6
cis-Aconitic acid 111550398.4 130043821.3 161028283.6 139462129.7 125670593.9 127040105.8 161000245.8 98068531.7 92109039.66 120938859.2 135100830.3 137343869.8 119318206.4 144246172.1 118225177.7 146601991.3 131416229.8 144057742 139861198.5 137184128.9 97525184.27 118723016.3 128616413.6 109028723.7 160480552.9 153489116 114501048.6 143752191.2 139881362.7 162826949.9 111931969 149475087 127255416.4 123736191.2 148523174.6 145536479.5 105351471.9 154870796.6 124164137.1 147565266.6 156621695.2 123375829.7 129840035.8 157445514.1 82957039.85 144147453.2 134555303.4 135230996.9 134816613.9 133359899.7 133159855.6
Citric acid 1665966065 1731971144 2025881881 1789810248 1878031400 1919343291 2250055884 1540960186 1685550034 1730829428 2084818787 1916402918 1846519431 2220133766 1935720824 2289146625 2099256614 2214940469 2436244379 1916752579 1922930311 2001546541 2177169254 1907625253 2290499269 2237336098 1912867467 2246987674 2193014650 2484796404 1977787147 1919533487 2061595071 1936537247 2212477034 2029997107 1916688894 2238488689 1777196620 2049486181 2664427399 1950944057 1820454775 2301171484 1562428564 2183242510 2038779277 2000472738 2006471941 1956751428 2001544778
Citrulline 1448899644 962137523.2 918320121.9 1128184007 930098875.6 1314684039 979154888.5 1192608729 1148394644 1202515018 1288498194 1302958374 1240095790 658215635.9 892650192.7 1097415191 931876115.4 961866359.8 1215603724 770046251.4 894169677.5 886833404.6 1013612650 879703902 1117907003 1524689130 871399456.9 1305329911 752005893.5 956611334 778963341 1121593837 942804753.6 1043863081 1021719459 825319217.6 889421732.3 848359785.6 1302011258 1126892214 1272544595 1409897005 1111381507 1293407443 1294520007 755983064.2 1043924047 1041069105 1047833096 1042217727 1051942323
Cotinine 11202965.95 33933530.03 799405.0412 420892528.4 442333800.4 565964198.5 84485987.62 70796813.85 55687689.91 1482968.23 12332390.16 375938856.2 520425266.3 2904138.414 6652912.583 8318117.839 270872876.9 299501233.5 2145432.212 673534.1286 196559300.9 830995.8082 246389275.4 544750781.9 874090.7932 445372219.3 754032.4708 10520247.01 723460.3253 3662866.863 538706.3081 243237559.6 8503534.01 293046570.2 612979.4123 56043163.45 252364991.1 813666.6493 194925788 490857.3222 275289577.1 636609.4237 206524656.6 638501.2432 68608715.62 18320617.86 142265748.2 140362524.4 144347091.8 128963389.2 142229451.5
Creatine 3738074666 6977274221 6313422387 4132598177 5141883211 5304190432 3234884592 7138265846 11303246825 7325600118 3378415453 2286629789 4404548613 5797746139 4207721080 6123336630 10130352632 4926490384 2212390325 3883099254 5814398731 10288557068 3283608471 3870431656 7561697931 6598774555 7794963994 5473716541 3229180822 4162783803 4617990591 11950965784 2555818780 8315759470 4168371255 2463597115 9621805901 1940551208 4054707838 2357203771 4286738346 8451988781 7807062613 3814817386 2723728697 3028986120 5620927284 5594551791 5552466262 5531114560 5484368250
Creatinine 16980017451 14736530364 14710406523 14667117531 16515666841 15193443497 15376704189 12888138237 12847366729 14132437275 17086474144 15484870270 13782642229 14570817128 14411661289 14643362481 13447412864 17078742684 13574343540 13934735585 14775198123 15008559246 14158031992 15133381761 12618459507 14173058649 13913378758 14098034426 14567136395 19786867197 13296804971 10238465056 14905224631 12487689785 13600846519 13231819209 14749275927 13987104753 15033748055 15689528324 15993499598 13802727610 11623412213 14609375946 12346368881 12493478659 13802647122 13709534640 13752551161 13850138432 13382644026
D-(-)-Lyxose 36220712.01 19969194.71 22287249.25 152480476.7 24621339.61 38857306.49 32034964.32 13443913.03 24269286.04 21669595.85 31713783.9 60924736.74 40986971.77 31318130.03 28219943.47 24611449.96 24486103.04 30905043.9 50486586.96 147134005.1 29230410.46 35041667.13 32120060.5 23736460.04 21837679.32 30648285.31 25450578.5 23410216.78 23284200.6 28848485.12 20359685.53 48166071.68 30011187.71 38648940.38 33867025.51 141271048.5 30115217.66 109947634.7 37573634.4 27559508.66 24480730.85 39037165.19 24137252.04 30929955 25455117.4 27682696.71 39308329.82 39496303.14 39687224.91 39142995.88 39644130.41
D-(-)-Quinic acid 119339203.8 52152409.03 72520492.96 326171318.7 32740255.06 75810385.51 153968070.3 397332.3027 97536475.1 117893715.1 1137582.463 87466718.82 137387874.5 123561203.4 28588517.26 47172500.4 105513346.2 115948236.5 6680045.291 350297351.5 16542388.67 191932217.3 201857501.6 36213854.03 1477205.022 254240215.8 4481559.752 63290527.59 953305.0574 2614756.72 63363296.73 421200963.5 40210178.12 161628187.5 8211789.605 323678832.6 64982648.06 230527182 225372659.4 20257208.11 7028451.702 352958751.7 195346402.7 33487552.62 204135354.9 234459064.6 126257465.3 123615790.7 125263093.5 125014101.7 122397985.5
Decanoic acid 110907998.2 111865055.8 114161291.1 131223997.2 281138469.2 129057433.2 250621852 87634269.1 90608306.53 100617890.1 110894483.7 159183896.1 80966712.71 165375567.5 55634118.34 104771205.3 75395929.91 95544285.24 145572051.9 60754315.45 70413205.01 106561197.3 449103030.7 97505644.37 82813789.18 97540718.63 118448622.9 95188832.65 79464109.67 98174493.96 84577414.46 45824125.77 114476217.6 81353788.9 93961059.97 82900780.32 94915765.47 146434373.9 111943200.4 73204311.37 99520426.79 51054897.35 81881523.93 83088129.52 112293093.5 80040916.54 118680597.9 121305035.5 117209547 120958450.1 123275572.3
Decanoylcarnitine (mzCloud ID 1) 34944535.77 131788506.7 94321562.15 32269882.65 16621792.12 11538564.42 27508742.06 12982034.24 43248810.72 25049184.66 30336459.12 7085012.988 14095104.77 11727993.24 58234808.81 45083741.22 31587952.97 19596777.32 14335168.94 75336957.38 27222146.24 22393234.96 47035733.96 33512617.93 21162765.3 26168135.18 36285457.73 27628913.24 22295273.64 50345087.08 58866875.25 31262242.06 49954449.87 26919124.53 66070398.99 27892926.65 24127628.9 17985983.87 44296158.76 32076505.42 24365491.28 21588412.47 26417875.78 21315959.28 8269011.804 28001534.49 37227535.03 35533798.47 37371652.73 35881528.33 34588670.36
Decanoylcarnitine (mzCloud ID 2) 37541269.36 104856946.4 97650812.51 29542531.53 10300381.86 15127045.55 22970391.71 11165082.3 33291259.31 27108049.69 30764321.63 3627797.114 15104552.08 15188526.83 49930424.93 35640718.24 24182554.56 16055450.19 17347646.51 84615817.17 17554211.28 18841304.06 31586796.17 24789225.23 16692487.89 25423620.09 24878007.5 18902634.83 23835132.84 39964779.86 45192904.52 25172005.29 42294677.17 24580744.38 85670697.83 33699267.04 22014115.98 13728895.7 38374872.01 24975692.44 23324472.09 19267364.43 30053883.51 18177292.93 6931513.16 25835736.16 29801796.99 30376448.13 30783621.44 28561066.65 29733071.48
Deoxycholic Acid 112828231.1 15312426.47 50990103.39 57722759 137571691.6 43399494.54 77472737.78 49698529.11 34193141.3 61996376.77 229146894.4 47475513.56 34266901.3 46286326.16 62718228.32 50611572.38 83999745.21 21010761.32 312587089.9 37817643.27 260381270.1 45737500.5 33527420.31 46862418.42 59826022.49 26226101.71 30118294.57 37773454.32 81708957.39 63538787.41 18603644.96 51521542.88 9525739.537 16789802.85 45848845.6 54070451.75 28437787.9 61385390.88 104881331.9 47968607.33 72265546.55 15360103.81 61204294.76 70859863.05 49605927.1 2509299.478 61640142.75 62752409.61 62828519.98 65512499.87 61855291.38
D-Erythro-sphingosine 1-phosphate 27509682.99 32268059.25 31453071.96 28260988.71 29966719.59 24430654.37 31365643.71 26075403.31 30391818.1 22389607.75 22816304.74 21297977.71 22913796.1 29296344.82 34604369.85 38309146.58 34350218.87 46766979.21 23304112.84 45821853.51 17250506.26 31730005.34 21790028.62 40050203.55 22011245.05 32180310.89 33873632.1 30042787.56 35787741.06 35983067.56 30642706.56 29611038.88 28064329.68 28041967.83 31247105.34 44773719.05 31769561.04 53905943.38 51171134.88 35989383.31 30697280.05 28758922.51 37438986.67 33841255.06 30958778.63 29077152.86 31511128.02 29504501.95 29693958.57 29202231.52 29433066.71
D-Fructose 7096673.724 4919945.346 4837845.069 31979642.24 10365446.27 12103468.14 4418107.128 4387396.842 7288312.182 8066753.555 3716935.526 10825443.65 6208135.819 9577134.467 3618560.714 5993361.001 5661793.041 7605748.094 6789681.911 30071256.08 7124123.365 6042882.462 5964912.934 8902647.796 3352895.117 5755946.036 6205943.828 5688731.621 5794277.65 4352226.769 3653837.029 9350136.76 6104437.291 5103351.468 5264455.853 33730943.72 8105739.207 22565646.58 17175059.52 11314413.4 12259702.45 9870542.428 8656017.142 7479158.616 9674836.956 6927028.207 8891722.525 8808880.335 8663741.671 9044585.935 8926326.849
D-Glucose 499385755.3 424006506 459518403.5 458988217.8 481648771.6 525040627.8 479916009.2 394310324.8 488318924.4 467365603.2 563878133.4 449660059 389908539.6 558257162.6 425174386.3 396201105.6 412691950.6 448249543.1 591701337.2 323597088.7 547041665.8 500801896.1 514075999.9 429339771.8 458339953.9 563066332.2 496609530.2 500652089 424021324.3 530402867.1 366721135.4 614140447.4 554993052.5 477820512.1 395032854.2 433755137.8 485247139 377590726.4 375351958.1 501086303.2 664356573.3 418578018.1 392465549.8 459076446.9 424636346.9 441037738.9 464687752.5 466102737.5 466337639.2 462463395.9 459456700.5
DHAP/GAP 2704734.322 3798536.986 6262314.811 2543830.264 2268345.897 2497133.717 2505153.975 7127453.353 7642582.39 3426124.636 2626278.369 2779236.508 2888138.696 6520935.471 3376260.208 2176516.969 2519275.316 2617463.584 2953208.378 6039338.871 453265.684 3709997.122 3194310.603 3892397.379 587752.6991 4384960.372 2223015.269 3277685.555 2974663.397 3561062.963 1312989.337 4373137.042 2349877.015 5456364.126 3159394.305 3844315.861 3527092.77 3044942.635 6583213.155 6613838.444 920705.564 2057345.008 2897157.661 4781408.859 3992249.104 3855378.089 3212382.081 3161495.261 3128181.031 3112531.095 3048660.606
DL-4-Hydroxyphenyllactic acid 77872288.95 95769765.78 100669606.6 63443652 64221923.25 106620636.7 91101868.14 112960156.8 77961647.91 176196268.8 142188392.5 93038503.31 68385008.96 92847505.89 86290491.68 79198525.67 113520052.4 84624969.96 68799605.39 78835737.78 61324954.17 81225607.79 73204308.28 79286399.22 59794300.04 80001070.6 118948238.9 79767675.41 95795729.43 86640410.58 52327998.24 90714521.68 84710472.04 58667115.83 91321285.72 69021336.22 87756704.7 87666811.34 62358773.74 108053852.4 84471487.34 89584930.41 78260048.01 75537167.74 51051165.76 80903364.36 84536012.88 83180248.84 84755362.92 84098279.18 83299438.85
DL-Stachydrine 9754582838 4759940000 1487983623 3132142923 1470147905 1444709719 1574547184 44342369.2 8451979965 1438772588 2393479045 10117120488 6796090422 2316959621 2581340370 676624692.2 8534936864 1505917964 1006793530 1851625376 4239667075 2899744801 18138789112 1651914921 3113171125 374356992.5 1120919377 557551038.9 265295205.2 2195298034 2270867028 1614876927 4205605470 7076507601 5187625013 9289197809 2889298452 132749981.2 1273976775 518624315.5 1038397230 486083851.1 1935539220 2681326756 2033118752 2133706770 3341883802 3260233029 3237593415 3204488467 3213436094
Docosahexaenoic Acid 85817817.64 80282527.66 109849659.3 80862704.92 110399410.7 50171222.97 148648313.1 32711504.23 89446962.24 106292068.7 73168501.68 41206183.95 54400814.58 76940873.68 111035220.6 100122590.4 103017303.2 72184274.73 38552048.62 44218812.87 93776079.17 81689730.65 74676311.87 127517338.5 217466968.8 85638834.66 41914815.65 122658806.4 95208919.91 92127107.53 382050933.5 72862377.9 96887516.45 56168071.81 199406555.3 47208831.89 106133684 60040279.67 53278328.59 60396935.07 53946126.63 121403764.1 125330467 71466967.63 153539146.4 297739322.2 101843225 102466156 101828239.6 102044033.2 102117232.5
D-Saccharic acid (mzCloud ID 1) 8530788.674 6870886.412 3586513.362 6369792.234 6850803.135 6634180.488 9218276.902 11229757.7 9400572.873 1980936.51 6310232.154 14299793.81 6011797.8 3029405.543 4974256.504 3574232.931 5460328.437 3112454.658 7408273.138 3881111.59 10302205.21 6396788.639 6842288.36 8769252.038 6318898.636 3437695.212 2819196.032 8271525.448 5051752.572 4947230.253 2255327.234 8447802.05 2193864.593 8936378.473 6091205.929 7072994.678 2475661.719 3253579.41 5504436.138 5952745.349 5989883.921 7235038.191 3989359.274 7370988.772 3463742.269 5256527.429 5557044.43 5021537.074 5047665.073 4438641.648 5313343.398
D-Saccharic acid (mzCloud ID 2) 36107022.33 27518220.05 30118099.02 33140586.55 22738429.49 31189875.99 30801164.34 21888595.05 44532076.28 25598651.59 27589254.09 45996680.12 34831752.41 34374497.72 24544397.97 16118074.81 37652551.73 7478406.821 37298909.06 24207594.9 35025688.19 31308052.78 41539636.58 27154417.88 20678169.81 8338997.717 37577358.12 27165658.56 22972557.58 24653094.03 28411262.5 17621449.66 30322049.19 48159574.08 26401645.64 28623706.02 37081495.57 38507957.3 16381134.01 13623388.11 20141035.04 27620510.77 24594555.05 39100544.72 27871270.1 31217117.75 28905584.22 28555369.42 28699706.33 28155749.06 28087046.81
D-δ-Tocopherol 18344845.59 27656409.66 36957974.46 17900620.03 46859386.68 28094364.26 28566164.26 25179001.07 32886994.62 13769127.47 17993640.08 10919358.55 41793552.67 15912936.9 35486863.4 37042818.88 84937521.48 43299218.93 82249015.92 48186653.95 55402673.46 84380591.91 26932183.78 32842257.12 28474909.42 44321904.99 41257610.03 34156108.16 40999394.23 31996266.62 22809123.8 49885566.03 38626906.61 43656415.82 32000081.15 28408754.18 34085490.66 20911495.58 61970224.06 25249626.67 60491922.61 26163547.38 25483419.61 19591912.76 21654769.38 23039543.68 36057704.99 36392731.01 36341844.23 35901329.89 35808149.08
Fisetin 80598627.67 69191398.08 93035653.13 76059841.32 94326464.91 85532652.13 94724230.02 74181796.36 97011537.32 89646278.32 86897996.02 80652116.29 84780383.52 98952099.87 88798229.97 88572205.88 89111495.48 99711475.71 104667177.4 84253460.06 92335225.93 94642579.41 93520574.55 87098392.52 103985271.5 101326014.2 92648559.72 94736389.66 94704044.85 99271551.41 79500083.02 76568602.1 99567651.71 100170094.7 84902379.29 96929392.48 94377294.99 98640861.34 89299249.41 94413886.98 122208270.8 91138744.71 84437716.9 94283035.61 92810654.54 89454397.12 91932230.82 91782092.89 93322284.43 92663140.91 92255014.98
Glutaric acid 19320127.53 79293507.67 16512660.29 10241030.33 15777483.57 9833521.873 24574281.17 11877483.13 14165665.65 15649128.7 11560376.4 12473707.33 14966953.23 17576216.83 5654985.284 12675646.4 11258453.12 8630429.284 10226583.91 17916733.59 19276067.24 18931902.56 17413503.14 14233351.89 21937779.7 10565318.69 13462922.81 21228356.49 8351109.259 21114715.88 8154204.098 22940562.36 16506517.6 17725388.61 12554353.5 19727174.78 19045244.73 7370889.15 14073548.35 9736154.52 15738702.08 8129398.7 10606870.04 20486514.86 17260189.57 7334690.5 20105912.75 20639105.04 17203232.83 21146155.2 21380722.73
Glycerol 3-phosphate 3466110.959 2097113.532 1063535.446 1894378.054 5363887.258 3482722.281 4202558.895 2827117.782 2998270.387 2453035.521 4142091.813 6914065.776 4937511.559 2811574.8 2897313.371 3732060.659 5235078.262 3333793.185 5592519.668 3778180.595 3402006.942 3720648.698 4029796.875 3048167.579 3241160.418 4265980.633 1349940.222 4415375.909 3901300.831 4921739.875 2479929.411 5995476.899 5348410.695 3872606.835 5493324.787 4748847.373 4481410.318 62840208.26 3480044.956 4132110.117 3536115.899 4251843.831 2280777.809 9490085.893 1130981.262 2845091.943 5408467.306 5354147.623 5345599.65 5252753.509 5324231.12
Glycerophospho-N-palmitoyl ethanolamine 11461584.38 19127292.77 15311649.72 19012686.94 21427702.18 15675736.68 29574442.42 11383135.49 12414055.42 18781112.78 10633206.43 22957238.46 22260828.03 20664038.91 17830728.1 14513977.07 14292458.14 16884205.03 11788156.01 8227889.115 10289830.87 16567137.96 14568236.95 14405763.75 24083452.19 18411449.06 16542358.03 25328271.12 18141719.42 18524958.21 17162088.25 21389984.46 19347661.94 22274135.7 15902142.97 22085142.85 30498628.62 19754903.59 20004588.91 8542895.789 25116702.69 19171613.77 25580889.83 20231458.6 26769735.49 17553238.21 18802656.94 18769090.95 19319515.24 18454909.24 18720315.74
Glycine 91054945.36 108582404.9 82835692.47 150422725.1 87726693.82 104536317.9 102707852.6 77564140.27 97255247.33 96570822.79 80664491.12 119263260.3 95180754.72 83292829.6 89910365.74 110378353 98129280.91 136540877.2 140890453.1 94256197.01 116656436.2 111429277 151836435.5 115198277.1 113469681.8 93297692.21 101162811.9 113340126.3 107612954.3 92460635.54 77595137.05 96653656.17 125823713.1 107974999.6 86480709.57 104220327.3 95158714.88 131900842.5 89322595.14 115929317.6 144022873.3 91155155.34 92353158.91 148284697.2 105991226.4 79951234.52 100568818.3 101626747.9 103822493.4 101310817.7 103734745.6
Glycocholic acid 12499180.89 8029279.935 43271853.39 5280830.199 3263232.983 4539496.936 5851550.592 3411105.59 2105644.219 13910901.99 25601091.34 4714962.265 6502797.688 2096329.641 6872611.156 9349051.689 2543662.563 2022743.43 17588057.2 2226592.253 10988697.7 11474152.47 5354412.098 12175399.17 12780625.18 2658187.006 9291256.069 1580610.122 3141601.414 2478610.369 3402891.085 6722850.11 27272961.6 3786309.9 2566712.582 18575673.45 5520163.614 4326904.627 3940861.052 24306376.39 15230728.07 1337069.544 4371110.474 10011906.14 10034202.4 6991170.094 8440680.035 8086284.875 8169748.715 8525730.198 8401536.981
Glycoursodeoxycholic acid 81234796.58 11754398.98 308429633.9 82512583.11 33044892.62 34384486.42 88601183.95 15790678.7 18768233.58 75183932.08 245679965 37078958.14 46818794.06 23493343.44 41175243.39 53220486.79 33254997.08 7531055.541 199510331.8 18182515.8 74658050.78 125898374.9 30466457.85 57322941.25 70011326.86 19281853.32 87018434.53 19236708.06 16185515.98 21697165.27 19840371.96 43070685.24 112439391.2 18459441.69 52468158.86 139337273.9 25757087.78 69144346.32 36084231.31 106864670.1 96746365.53 19108070.38 36286390.25 46492897.61 54720385.37 29969238.42 59202009.37 59284987.21 59480786.14 59867295.39 59331111.72
Guanidineacetic acid 305952402.2 219794954.6 180252421.4 251127557.8 233614320.3 315715503.6 203496108.5 262902768.8 259583161.6 213826517.4 216271250.2 149764104.6 215182510.7 152838890.7 197396010.5 199668213.2 188891786.8 307233829.8 267359532.4 214061294.5 205197478.1 306706475.8 178144902.5 206224841.3 224279098.3 292652386.6 216346885.1 320119339.4 250745683.5 244078875 159365366 135133433.3 189889527.4 197287858.5 159545774.9 229643462.8 219433910.6 283786736.9 240908766.9 273019430.9 216156528.3 199815228.9 185886263 204971722.6 168191000.5 195111609.7 224893233.1 223180295.7 224586664.2 219515518.5 224595195.9
Guvacoline (mzCloud ID 1) 21279528.45 39281413.88 49505759.84 35447961.05 229508620.1 57524566.1 36642923.69 22228266.77 95890993.49 24854353.92 70709858.99 44961728.39 28947984.63 14877762.22 108993248.9 67878478.56 104267476.5 30636333.83 31533381.1 24765428.66 33450216.44 39578957.78 26579263.45 46550686.79 31593198.66 199096794 77569423.19 39139055.36 28328690.14 56096141.04 15212663.73 43703397.63 22746157.37 24843502.88 144553413.9 27331281.15 107128846.6 113516395.1 195373224.4 23538961.8 179274138.3 39101328.62 105835771.4 37614258.56 161814657.2 20384703.56 63559710.28 61873737.03 61848224.44 61199949.16 58813964.91
Guvacoline (mzCloud ID 2) 16500421.43 20370232.17 11077382.86 13042845.52 53676149.01 13580658.64 14016491.17 7282243.861 45620624.17 10605957.49 13842892.46 24770382.44 29961250.13 4243142.087 36374828.93 34940174.17 48578820.08 12563894.8 8651942.229 12029812.58 16570801.57 34958795.68 20717887.25 12249952.74 17226396.6 81358876.83 35193026.87 30464248.47 8211332.396 16032854.28 9533741.706 10810765.38 37660995.91 28440586.16 46276759.66 13262060.17 32916656.41 58186107.1 29149982.58 7741453.595 62017072.32 4209941.827 21091510.36 10705436.88 49601982.71 9944572.619 23533118.43 24855154.69 25816593.27 23960552.16 22580681.04
Hexanoylcarnitine 11830585.24 46152413.27 30049160.66 15925253.22 11515879.5 5969470.645 12912404 4369846.709 9363490.139 11607518.07 15769105.98 8296444.826 7846434.879 7591680.883 18685585.7 13750995.65 12682592.2 8317030.242 9259852.277 33070560.51 14255025.47 19307649.19 13384302.61 9842121.658 15393900.57 9955398.852 11363005.3 13096960.07 13846254.84 18143458.82 21668164.25 19820192.27 15625168.9 12077935.51 16964746.43 14342714.6 13332480.05 6695290.741 32211679.22 17836728.31 7714542.605 10062524.52 14812298.48 10071529.68 2521209.97 12694032.08 14789754.26 14090320.2 14460996.18 14132266.8 14006648.07
Hippuric acid (mzCloud ID 1) 72111561.75 164496548.2 192981723.9 263916150.2 61044115.68 209089569.9 415375324.6 320928546.9 128646845.5 754443289.3 272446280.3 495495161.7 357008224.6 181502555.6 189094893.3 316277847.8 762224734.8 108974698.2 73516196.81 363750343.5 159832520.1 188930787.4 296227233.3 126102538.7 93596229.38 321034897.6 173895135.6 108719006.1 31266110.96 118749597.5 1436415522 654948898.7 353078977.5 304867859.2 226212232.8 342865279.3 334706666.3 229185111 411901512.6 62371403.85 41012597.71 828463987.3 140573975.9 262694599.8 1365464635 148319215.4 334078046.2 326570483.7 340430855.4 335935731.2 339212297.5
Hippuric acid (mzCloud ID 2) 14348744.58 30114545.95 47271419.02 60753031.6 14426810.57 46683648.45 105502496.5 65212579.38 32989247.46 158068592.6 58511396.4 85651336.77 99783049.75 73500453.19 50134535.47 59955893.19 146218235.5 27501693.16 23274543.97 79079088.58 39683549.35 42176888.12 73475469.74 17816040.52 20847115.18 80656352.24 34169831.23 17377155.26 9441510.59 26947955.94 288998306.1 152454264.2 82694616.16 79635233.83 56482319.12 48104108.89 73495006.47 43698939.57 72864804.64 16011141.27 11035234.55 204338496.7 29796135.74 62406407.59 265520764 42320234.34 74742881.23 78711327.41 69438559.33 74574990.71 72128585.94
Hydroxyisocaproic acid 19212858.3 59147207.85 71638348.13 14230986.6 22502013.86 31184378.73 23426046.15 21672743.22 16575126.4 11733969.69 42451312.13 13674086.29 25877432.53 20261247.15 44997893.37 23942130.36 21720237.01 22353085.8 18652111.32 17750159.28 18313084.89 24835983.33 14174026.56 16813156.5 8426417.701 18743011.59 17321595.48 21948625.81 25080238.04 17202886.53 11237392.04 21237250.19 17171783.9 15893403.01 19878480.67 18115882.8 29686131.55 24806369.08 6513300.935 29401914.43 22009222.62 23478815.97 35192350.77 19089054.27 5460481.905 18675789.43 18519750.33 18916239.24 18409747.17 18582221.76 18984973.52
Hypoxanthine 33253128.16 37621510.14 44602620.16 10893529.1 165575620.2 93403950.62 12962842.01 58933780.88 144525363.4 28511408.58 62902797.12 82642524.81 41913961.12 52367665.15 42955028.28 69126899.79 93833359.83 68395348.9 37026299.63 75325109.91 10394971.03 84156111.7 98377598.03 93269002.04 81012094.26 109901421.4 53420307.41 65779802.18 54370123.65 142205822.8 56984868.53 107941467.3 109289627.1 63846840.15 99109651.01 26503132.49 111100171.8 37359030.88 67795880.43 106962323.2 15270430.72 72851277.64 138473102.4 108285395.5 104791180.3 91140197.24 74041843.97 72525496.86 73187921.58 72479756.9 72187854.11
Indole-3-acetic acid 73360167.02 39510092.47 54045651.26 49801142.71 55203464.56 55482192.59 45432196.09 48568775.42 14962939.81 52616555.3 207767650.1 16189668.54 141921040.6 29536976.39 61049889.51 39531377.43 47269534.42 39692785.6 112217251 47832516.27 41053732.65 78100757.47 47156575.31 54013978.72 60833327.3 33250031.93 74706779.76 19683267.85 35087659.1 63571837.93 21914397.66 124763860.1 126740642 54879781.35 39277432.93 65875473.67 44597502.02 30379493.9 63012993.52 28386923.42 30956483.06 75913930.72 42732709.38 61132446.18 76673105.84 28420116.55 57321915.48 56187500.47 56876178.7 56973497.53 56709555.03
Indole-3-lactic acid 52698837.93 56158804.61 57645145.31 40229649.38 31845134.23 88224315.82 61379906.83 94244219.88 33425803.62 57200873.18 53946383.22 53068623.96 68731248.52 58892266.45 74984948.99 52894371.4 58964289.18 44316405.77 35357502.09 77514315.08 45367156.92 88207655.06 34371488.12 76267692.1 29029997.19 38383529.5 57904402.75 49420506.72 56680876.99 63037317.63 37266364.55 44556494.35 39564238.39 32333778.76 61065542.26 46075404.06 58179929.87 56118367.18 63070621.78 69006494.67 42291931.24 54228039.98 52694205.67 54603354.52 37664346.89 36695884.4 53314176.69 52573690.79 51472676.14 54215627.46 51812393.67
Indole-3-pyruvic acid 35584856.16 26114049.46 24113950.7 16577361.13 18731292.07 38214106.74 26192424.24 42120181.38 21690490.6 30426661.87 26281827.7 34924275.36 40692629.86 28440195.33 26466615.72 15445884.39 18918045.99 32728283.35 19785257.21 38036808.91 24505456.84 57268184.53 22396440.65 42715185.76 22979698.83 22415551.18 25729037.17 18207333.34 29306380.78 26883492.58 26120096.86 28156674.85 16381764.18 21584800.24 26467910.59 32407883.78 26877356.85 30205757.71 45701989.66 25324763.94 21034216.98 16655317.33 27650692.75 48121123.5 33279731.74 19201072.16 26451119.58 27109609.2 26485970.66 27248218.3 27335687.64
Inosinic acid 10641336.66 11410071.34 16248265.11 10175043.54 11223777.27 6835254.971 8266331.382 14784743.98 18821412.63 11737589.76 8513493.718 17122139.18 11050802.52 12672651.21 12586162.79 3799334.142 10243496.84 12071579.94 11680861.81 31944052.86 11815774.21 9757364.738 13407362.16 11347611.3 2593980.989 12358453.71 12025447.8 12612010.51 15911749.84 13755308.79 4577580.68 10790311.82 9412897.016 21946224.12 12886114.45 23281962.41 13142162.78 21970320.06 23042065.95 16811945.63 6741089.862 8832315.314 18377594.04 20449870.28 12150635.4 16867662.72 12758226.26 13110440.15 13224620.04 12560466.05 12761126.79
Isoquinoline 22100413.23 15239864.03 17295017.5 15468004.11 18483835.32 21076385.11 18533968.36 13498058.53 9184681.55 16247265.46 62793772.08 16536799.1 39567218.31 15011481.75 20553121.73 15972654.16 17131121.87 15333131.19 40137711.27 19542161.22 12155706.71 23977801.55 16936530.32 17210916.09 19373750.65 14591060.94 22943882.86 11064594.21 12026563.16 19986263.78 11734645.99 33122875.2 32769965.82 19389104.78 14909592.85 23610501.31 17457957.92 14831280.11 24982562.23 18199539.83 15300505.07 24782978.61 14317698.07 25732295.49 25282493.5 10448001.56 18176681.06 18285290.37 18517397.37 18457942.23 18564315.58
Isorhamnetin 463183756.2 508969697.4 468729269.7 440720294.5 543644662.6 549900346.2 521944195.4 435795726 510621841 446236595.7 495735908.1 607527875 477339454.1 522390954.4 490866031.3 494058875.5 468149123.9 552094196 588134666.2 481565550.2 532058218.8 575288147.2 593040818.8 539100346.9 559196757.1 579745789.9 567367945.2 523360872.5 528730518 490287363.1 473458359.9 462757056.3 537436271.9 539852778.4 472205677.2 519862412.5 561286831.9 519405697.5 478672364.9 468683821.4 637420191.2 498402251.8 468385413.2 552824499 506939850 488784856.6 491416991.7 515223337 513312368.6 513258550.8 513100842.5
L(-)-Carnitine 87047290.83 3265528.849 5665507.537 95399242.25 124441705.8 37618224.55 137853438.3 6019649.996 97021185.54 18658378.43 49902187.6 25812145.37 19103899.78 11984552.25 37083693.78 22430478.1 108817924.5 8257937.169 3323714.802 2944961.635 85778152.17 13114706.49 53705301.71 34880122.42 41502573.91 81822700.42 12548852.97 8072993.836 12203129.36 7180882.767 63893969.21 73509442.95 29488343.63 23862381.33 29808196.29 17919278.82 41972385.11 4875774.007 186630486.9 617118.989 38601880.52 27915026.41 49183171.64 13020505.05 33844859.28 8809631.203 39998761.35 39423347.12 40539807.2 40032879.29 38326064.48
L-Acetylcarnitine 2816007331 2588653953 3222443835 3528566440 4750944325 1627222121 4376685983 1125444712 1799256766 2217705119 2248247572 2322408817 1556339244 2153097616 2513798968 2576153357 4631116551 1293150997 2035087174 2338825808 2100695383 3036652163 2236561046 1747972430 3537098987 3117347486 2557913953 4645072923 2421745785 3359223324 2368447464 3123534467 3338660829 2836304496 3245741791 2141331992 2897792532 1763305075 1936096346 2941297013 1736468561 2641770816 2538616035 1738096460 1260326665 3082788509 2686899773 2619070753 2685256539 2588746509 2583991071
L-Alanine 984211812.6 1204239087 989797651.6 1169471015 810451620.1 1356812217 1214709141 981399871.2 1131159433 1243886480 1194878576 1468456934 1084008651 1408967743 1179849731 1096606560 755470250.4 1275102916 1235422320 1073959702 1119457466 1255508446 1262155070 1316284995 1123371804 1305750324 1107824059 1162306787 1258992492 939461241.5 766142250.1 1193124737 1059862634 1076994067 882541820 1552951338 793331902 1566034963 840196783.4 1613778774 1220919535 919180105.7 885557408.4 1518062404 1287788471 929512500.4 1116087645 1118607706 1113596391 1106039837 1103328388
L-Arginine 1329529648 1504445981 1124380043 910559480.7 661790338.4 1689019261 754576484.8 1225969702 1546838705 1962582840 1348078324 846841578.3 1131895319 1475113299 831656823.8 551414013 1239598172 1083065684 1153436183 610482563 916659487.1 1196140203 870197132.2 1294532533 1280854738 1516061227 1522031090 1589694707 1190636060 1157011035 797127217.5 1423961833 1155850550 1336723677 949642807 1298267929 1526293401 1105523236 1762615109 1302258456 1439767516 1441524008 1577642622 2017378940 1524391596 1258118666 1235039704 1238231143 1244259981 1240114460 1262057357
L-Ascorbic acid 2-sulfate 24778962.06 14964141.98 20985776.7 28885591.86 29331122.74 26378589.3 21727745.29 22686546.15 36957135.91 20900516.11 25957824.83 49362981.53 51847152.99 33644627.84 27827711.11 21772632.37 38738934.71 26461886.11 31602735.86 24417147.99 24385152.61 26220148.99 45198192.23 22534817.51 29952404.46 35499778.21 29036642.17 47241722.06 27028946.29 41559935.1 34256153.11 31908954.07 28515508.08 39072046.84 50602942.79 37079594.04 47735947.94 55533066.1 45048906.89 29579174.34 28469220.56 37373089.18 30902746.04 42455205.35 38178362.59 46067060.66 34603446.28 33822185.05 34589480.26 33947789.48 33786049.77
L-Asparagine 116296986.4 123718524.5 90664065.63 96003840.01 88679009.53 92593602.87 120727271.2 93696554.82 100272034.2 127237666 79541559.85 116607417.5 103450727 136494014.5 126707742.3 116521092.8 99954302.65 116457422.8 131159936.8 76402263.19 99535537.92 98051508.45 98917241.6 121128240.7 122136862.8 92821774.58 106371544.2 109073751.4 116722970.5 95122283.28 93901542.25 95807316.59 126520961.7 126088010.6 101571393.2 102743591.1 94861389.72 115707508.7 85774794.12 135284773 115983366.3 96248733.05 88291274.93 168083011.4 119365570.4 90952790.45 103765024.9 103954367.4 105704532.3 104732531.1 104473894.7
L-Aspartic acid 8532162.355 9458016.77 9117088.827 8346673.038 12614391.81 9056462.156 6680761.494 9661749.301 6535912.173 8197099.861 11538111 9780046.325 7160064.554 8767456.117 8903660.597 6845564.336 7294693.123 8917396.148 10382782.92 9553150.172 7211794.607 9741650.183 9316891.598 8833291.963 11691187.19 12422776.05 10606654.8 9442833.296 4064822.527 10882169.94 5400439.853 12985639.64 8258204.918 9540179.653 7604856.117 12102616.51 11416667.41 8567343.17 10025784.02 12468423.3 8169727.449 10075665.83 9014289.739 14996888.77 9570257.675 9541561.872 10232647.99 9959986.927 10007831.22 10554285.06 10524874.65
Lauric acid 128077911 269388856.3 372540265.8 160792583.4 320482179.7 217509864.8 362258205.7 77803706.81 121573511.2 120137878.5 199482855.1 556448180.5 222668853.2 241711552.8 305827191.9 373338256.3 160150519.6 248537419.1 276617471.4 166961640 228545581.6 207941507.9 445899792 249937721.7 345212965.8 288071745.4 168804632.6 311077483.2 302805645 364308688 273676690.9 205948202.9 386313509.3 222214062.6 304378832.9 159376087.9 207106510.1 666515931.1 184961156 296428544 202176496.6 156755335.1 168589484.9 111080337.5 334662242.1 242214165.9 250609248.9 256413395.3 257418755.3 257060026.1 255543451.6
L-Carnitine 8990181060 10077914099 9744227007 12128733929 9209649982 9534023869 12089728975 6305189410 13102435910 11275611206 7653947475 11742516790 9484382388 8096156579 10715029889 10191265186 9336465330 8346120241 8234433684 8674327607 9586101440 13821488903 8217897899 8265814091 11000447285 12191063286 10846041807 13387260737 11452977846 9734510733 8956169788 11381899961 8332901807 12573081653 4615218468 10013711836 10287491766 8211067547 11537958409 11206292607 10382426934 8832271283 12805558192 8045411532 8927787960 10024489277 9873223251 9761296961 9877009484 9761100567 9670645390
L-Cysteine-S-sulfate 43779821.39 174772519.8 62823185.16 40044746.69 10420358.96 59577999.63 61904035.95 49693934.08 38821842.3 59499909.92 43545544.92 84921473.93 32105962.11 61549258.45 65634257.89 9624020.581 50067218.17 79630503.26 53159945.54 58441317.51 38636652.36 53979093.99 31012693.7 37609742.8 56854517.81 55787210.94 50804313.79 46460603.49 42324209.18 9802783.908 51431384.97 29282953.6 49338992.8 34582875.92 44520952.45 33147213.09 58325446.12 31110918.71 34910139.08 39572131.34 61160568.64 52449808.35 38564756.74 21983889.53 54765584.15 47471799.59 45952999.71 46562480.03 46410710.19 46284144.82 46204491.44
L-Cystine 86654227.43 75343788.2 63524377.36 90635423.42 69883266.04 85800799.83 69772086.36 86835241.58 105045189.6 117187061.2 99958904.05 125166035.2 68346894.31 70653646.05 73972598.03 37366951.29 97874217.74 71508112.2 81929875.42 65437266.57 60210335.82 78548726.97 90077560.61 97394767.69 57012360.76 122493737.9 72341623.81 109959421.4 100818051.3 75294960.32 57461976.17 129177543.1 71364270.38 100199566.5 81540233.18 83641478.07 111757754.9 86329042.5 80333854.17 107897500.3 86390250.52 78130211.2 79529903.46 123940531.1 61071187.02 82741293.28 80957601.5 81129487.25 81630940.78 81315176.93 80564797.96
L-Ergothioneine 56913196.28 31453076.47 60966936.2 87777921.8 56572739.43 69282617.46 107776316.5 88467194.52 108879026.4 19020202.92 38503751.58 62245967.29 97835730.9 28242295.28 112553491.6 73746193.47 87729765.79 27473205.04 21207295.28 122374027.1 93981516.09 39488591.63 55818130.47 140306351.8 74452269.85 63005516.82 92709988.46 45625526.29 58346018.47 34790314.66 99035849.65 38759553.37 30741196.23 29396113.76 36103907.81 39817593.93 40972633.93 104064147.6 157657375.5 55651576.6 59656871.37 55302443.71 69938436.24 112971835.7 106820247.5 75073175.91 67048733.06 66663189.37 66986525.17 66875998.21 67467922.26
Leucylproline 116374451.3 76183192.16 111106119.9 92722755.54 77155672.84 99775852.01 82347032.63 52673145.71 50352580.71 67314093.81 74117423.12 70606038.63 73436527.46 55599780.4 95555436.95 78689895.24 71148207.98 88886233.49 76897484.77 78485032.02 92959459.42 73808066.37 82219338.28 73938302.66 60107263.1 68638898.54 83813986.93 95661629.64 101546451.5 111363185.5 71716376.77 56865401.48 77484944.42 58717677.77 87925925.41 83350049.33 84730528.14 86494285.25 73419163.57 106593985.5 81704842.73 87363306.71 83062597.71 81209991.07 73397845.82 76883176.16 78122342.74 78817772.43 77779610.87 80322501.97 79023659.43
L-Glutamic acid 280343724.2 351731424.7 246145763.3 255672954.6 365330691.4 313910230.4 258370741.3 263125090.6 432993833.8 257220480.4 491738083.6 374087356.6 241859381.1 199365644 237716341.7 317603944.7 325177544.2 271303825.6 333344155.1 319692133.8 162819862.2 327431347.1 380994908.8 296690794.6 231568471.5 455976745.7 241145914.7 290811355.5 245608874.6 337379018.4 105410121 490092780.7 215864184 248460634.7 312431320.2 371859113.3 364598257.1 238456718.6 304010172.9 344950603.5 183869133.9 243579387.9 253447204.7 314588297.5 391565838.1 349179113.5 288334087 289148268.4 290174668.1 288364145.1 292708564.8
L-Glutamine 10979906243 12643190687 10422439893 9576399278 10423435884 11062044467 11020556046 8737018370 11182777451 9691406839 12450112599 13269629332 9802733460 9905731081 10557244886 10642510113 9609032439 11138347995 14507529082 8323189488 10719356085 11106406458 11923083169 10917422534 11902373208 10157817190 10619936852 11006312538 10737826115 10769397716 8826447738 8170616009 10946450923 11391007170 8558684253 10315972504 10434296315 9994749173 9602700857 11666399646 14541653280 9954424867 8529803062 10733514119 8582606469 9176924779 10305027808 10378317725 10323616534 10238285214 10313431451
L-Glyceric acid 14320672.25 13298714.12 12818000.43 14099209.9 15555710.07 12327411.26 18586514.03 11009571.26 15213147.34 12860907.09 14321761.49 17255479.13 15306187.04 14661948.91 15764110.97 17840537.87 16499149.33 16365278.17 15468711.45 17963647.66 15698705.96 17192626.8 11790052.93 14548655.52 14453332.91 20176450.9 15252064.89 16526607.06 17765055.68 16548756.5 14897033.91 14457514.84 18194533.04 14389284.44 11743751.85 20042289.48 11949605.68 18057153.67 15317697.44 14159307.81 20004632.66 15157985.99 14224342.8 15541934.69 15441038.91 13611374.01 15639167.68 15894986.1 16613515.48 16806749.6 17328388.21
L-Histidine 5035810017 5354462238 4745581225 5269396424 5470529670 4838505270 5291101316 4053617077 4742460166 4550997644 4255956584 4976120381 4787753081 5448462402 4873769703 5002757082 4633709274 5011974320 5553691905 3648859053 5828413803 4347430601 5299747559 5652277777 5401532918 5219603907 4823126894 5596312629 5145048183 4946748519 4391560252 4482665595 4932539299 5353660562 3898852841 5203341809 4740165890 5037819200 4403445411 5933591639 6247447850 5023484212 4695840935 5449427061 5011208255 4566077830 4938603122 4936606611 4949558849 4920303903 4939132251
L-Iditol 18186722.64 11010985.76 19503851.3 18375103.8 17250355.72 24832665.02 21144893.45 92695386.22 12878616.13 17536903.64 13251479.52 97654313.73 38383118.97 18723094.29 13756912.14 16178686.75 145490233.4 20409300.96 27081173.62 24817294.93 34401724.65 22680927.28 21114774.4 16241096.96 14864493.57 22056872.84 71058633.64 44166151.51 17342669.21 24130746.61 27525906.63 39150658.75 16090745.82 13346446.43 16086872.85 21822120.75 17243557.71 59866493.15 28379399.29 22076776.65 22323430.39 13983242.46 10535515.64 20073470.06 19358491.93 15671751.6 28791418.49 28746360.96 28515060.45 28600398.74 28511938.03
Linoleic acid 2975067520 5183526174 5050031165 2546574290 4531299802 2111898371 4024822590 1083415911 2607243013 2433204048 3481970296 1474939262 1405850402 1605427751 3178723062 5387111252 3647436174 2408632893 4770648606 2012853362 5380969419 3503756802 3508968432 3524532490 6702726530 4689595141 2947221248 5488281435 5077103065 4368126324 5511519148 4834094694 7037863519 3301404451 6211452469 2480392170 4593912637 2123029519 2119468454 3414808363 3358177263 2886742042 3808364581 1436960020 2995634672 3764076583 3574061289 3589386070 3576984963 3619225658 3595931673
L-Isoleucine 3685267492 3305586280 4116830529 2614538460 3115901385 2768256139 3779928497 3659708068 2772733743 2957712817 3163975468 2355011365 3037536567 3594939946 3442273584 3334976813 2945628294 2680336343 3526436456 1827193049 3325693898 3051890548 2267098694 2961868807 2677736136 2656925922 3634540317 3037348428 3981244832 2993110346 1915056312 4508777208 2548875628 3332978480 2607381949 3255095660 3570241016 2397954438 2814534610 3872272713 3997597948 3027670649 3153955410 3111280871 2908159901 3071191111 3093658161 3041904110 3108856885 3120458488 3020360963
L-Kynurenine 224663442.3 189981838.4 182224453 254573194.9 108231040.7 202776081.7 210549486.5 138430557.3 161432115.6 168522366.6 268096503.3 209318948 213019706.6 168046257.7 177793271.7 167763524.6 167208940 245167372.1 276909805.8 183141587.7 126314623.1 435122710.5 156186350.2 140246724.1 212346832.6 262896253.2 243458189.3 179895207.3 153342375.5 195447828.1 144716288.1 164557746.2 250337380.8 342692778 190620436.1 141082877.6 225486878.5 172813466.7 205822915.2 191916731.3 191650235.7 248877381.6 155246117.6 313564053.9 151914249.5 172764021.7 196005947.4 195118853.6 198122918.1 188248796.3 197173107.1
L-Lactic acid 15225542118 20190896776 19286664761 20609472709 26606932008 18941801820 18561253650 14535795099 17734467336 14885907051 13711258609 15988585122 11294498020 18839125027 25490698168 39228669465 18795559049 29380508582 19079205201 30194934707 11639332993 21019235120 12438742361 20593916335 16932185031 17429043481 16187080501 20660700619 24314293472 20892141018 17562077298 19097479611 20850628998 10827820882 15978170314 22640104805 15148009093 31197785839 22621844792 24686352344 14403544937 17740658364 24447700349 18471982727 19528640460 15681618478 19711390097 19615740833 19817364650 19710594899 19616963750
L-Leucine 4469558017 4951213201 4713821824 3294071089 4106119891 4424372351 5311059090 5339242991 4546502159 3815004548 3073126928 3055261047 4065623708 5152389767 5078942178 4397751670 3790058772 4094790096 3989259471 2806328441 3693204017 4261459015 3372650054 4283902079 3650003687 4688684632 4859468393 4433141239 5014289467 4259073663 3431862925 5867806007 4117455369 4682472979 3283131672 4227383377 4838564161 3360353620 4006757622 4609134228 4706968697 3847225010 4317299254 3499141009 4322459394 3971350284 4347676688 4262714414 4359053505 4232327375 4233086064
L-Lysine 476297724.6 639015532.4 554737071.4 473703464.3 364447642.3 391361715.9 466220183 823019332.8 482545654.1 869580739.4 414440839.6 252741770.8 454160010 533385679 394404905.2 531609400.7 407246214.3 579550465.8 492629209 290641412.2 473317643.5 498594123.5 323041948 511481086.4 501825455.1 514505240.9 597118613.7 545934686.3 531922332.8 466384432 461394662.5 539963665.3 366456828.2 566198416.7 434612023.4 486246835.5 488484392.5 415033890.9 599022923 458444435.7 354184077.3 539553886 661449489.8 545607624.8 563031705.9 507747814.7 494194675.7 497976375.8 496546320.3 497512465.2 500602602.4
L-Methionine 1453945402 1894935142 1561425242 1336910654 1231935342 1296362260 1305211937 1555453427 1558748777 1657859383 1343592013 1008760617 1617609645 2064925574 1336406990 1472491995 1027378914 1561642843 1664062968 919185936.3 1615704509 1320218071 1331701352 1747899253 1642974009 1535345117 1772604261 1578135541 1993645424 1423632609 1177726926 1629187170 1307004195 1467066786 1207074587 1547987960 1543815165 1273525015 1309032243 1605343188 1606732952 1497041864 1453565831 1880491717 1625867506 1628304406 1479541644 1466146743 1471481353 1474717525 1457059445
L-Phenylalanine 3871979713 4443902129 3522974145 3808808009 3461262915 3882723863 2953049737 2817781236 3942907427 3411781233 3091564134 3036815518 3735800124 4577171277 3724278542 3341072542 3092694284 4653980681 4132506198 2862198204 3409432849 4326211948 3836585257 4322385947 4432811824 4241590553 3872884851 3585586396 3892421945 3711129494 3282671107 3977489331 6446797823 4130154387 3104970993 3449032123 4035982907 3417495461 3591469624 5031084753 4492314613 3762013072 3605162846 4097568749 3858661100 3954927459 3743041736 3741978747 3727509995 3621582599 3749695273
L-Proline 9517760011 23086184842 10331183770 14027328981 11464675370 12623817506 17233735360 10614790369 10671076834 14378999786 13187586119 21924974306 11977611698 11257686418 10125232124 13218108959 10843081100 11476376568 17234018937 9172266317 12231308978 10889462946 24774097712 14202936366 14452952392 17593266980 12169893014 12383343161 13360778838 9816078396 8938901541 14509112562 14675708162 11021090786 11312664084 12796852715 11734644472 11778779696 10256644772 10271393201 19279589613 10065775907 10733858387 16708105277 12021402902 8943703734 12988136778 13355790782 13084543028 13302089259 12886689063
L-Serine 246083791.4 281334545 244438785.1 252066866.6 282062963.9 188635983.6 271177496.1 221140480 271122091.1 251229026.5 197938291.5 145483852.3 181240180.4 243711606.4 198463997.9 297687912.7 235577122.6 286578942.2 331850607.8 174922605.8 190308676.3 260949988.4 264557713.1 250954783 253052132.1 275938512 247847671.4 271482957.4 214358369.7 260205241 161015903.1 196631684.6 264830661 288870115.5 222071267.7 218100262.6 281978764.9 288554178.4 252074313.9 226116854.7 378940416.8 233128161.8 221680855.2 274386902.8 235639921.9 220871325.2 243325879.6 243324917.5 245172122.2 244674416.7 243443874.3
L-Threonic acid 315275976.4 275414179.6 235797905.5 254944755.4 312133414 240100000.8 249599337.1 223274904.1 376807324.4 221322616.7 227341193.1 386295914.3 294117091.7 242321646.9 201618836.9 154974053.5 343225849.7 135384104 345297548.3 265158356.4 276696256.1 294468262 417493906.4 280689635.5 286997999.6 169677177.1 303940718.6 291975201.3 253342936.5 255378230.6 238506326.9 202587107.5 243710259.7 424948462.3 269339260.7 271819500.8 397037445 371540722.2 222986772.2 126056049.7 129408000.2 305646997 252894314.2 319546731.5 293886815.7 258908160.9 273110673.4 275333199.4 278385751.8 271628622.6 274341242.7
L-Threonine 2318902781 2851144432 2559361823 2339529372 2566196984 2540835646 3248243888 2874893270 3085655872 3102116506 2157809838 2609497069 2508549086 3687021327 1986224194 3061693514 2265691024 3236695504 3429211076 2180443057 2998238934 2808224221 2645333330 3331103288 3173027625 3342566502 3662987695 2433128838 3073027831 2798083472 1967919081 2669735007 2370916188 3183426080 2344032015 2644021873 2977899479 2957734622 2384002436 3149896711 3250508922 2499066243 2819324933 2918121198 3151770019 2370782440 2751216795 2760493556 2772357596 2754971305 2769996547
L-Tryptophan 2167220070 2452196027 2177391712 1639598513 1802379283 2342238865 1951600208 1780255600 2215838490 2182191565 1508388961 1703105695 2856345436 2597265002 2361283659 1851092803 1983162758 1881162172 1718388555 1579576824 2091708670 2138594057 1549494212 2543952146 2608912111 2078082390 2251229737 2214160824 2366531419 2453413076 1667552383 2410868554 1516224431 2029107886 1551938683 2173359914 2122755348 2044563088 2110393372 2281186385 2425251580 1933206141 2189898849 2242852751 2081313959 2298945105 2073847886 2079180050 2086508722 2076074545 2087928454
L-Tyrosine 1690913002 2000071867 1705191311 1541242990 1455138099 1974481642 1420525943 1563645624 2010997659 1504560125 1819165760 1458673732 1471616631 2074062120 1897336729 1624403496 1292259033 1712953011 1842512344 1226024700 1655943783 1729476870 1262118173 1919564705 1757483182 1941968169 2041920486 1698591627 1634601211 1592979230 1243934587 2167496958 1527751593 1579498976 1295811134 1629546946 1671920585 1478945565 1922173445 2207716351 1893917374 1606633816 1778560677 1771632029 1885273016 1962441815 1687792995 1678398122 1699398210 1680673415 1689536110
Luteolin 11069505.46 9058592.619 13415815.45 8839305.374 12824355.23 11960407.77 11670152.09 9957992.658 13081406.8 9959051.41 11393678.7 11173454.24 10474453.9 12900892.73 3612072.715 11644971.37 12194429.17 9142998.609 13607760.33 10748183.02 10772896.58 8455669.079 12133398.83 12415466.54 13422442.77 12973603.97 11709772.69 8566933.144 13219721.55 13885141.1 9259338.476 9101593.052 12167910.71 13407308.62 10352728.3 12156336.11 13513940.17 12305362.8 13219937.34 12818230.11 15664540.89 8848751.433 12060138.99 11635704.53 11098193.16 9544327.197 9810390.754 9935983.111 10623240 10421359.92 9241315.013
L-Valine 3746912153 3730897355 4459700382 3064041186 3549466132 4291062764 4386208478 5570968344 4728393218 3587432162 3820222218 3325523092 3327022877 5355029500 4584177441 3794713782 3722484486 3702727416 4061854765 2928213428 4170268980 4003321495 3459504326 4215576153 3771139826 4199816297 4635244614 3987039498 4802323092 3629926591 3282707747 4644019003 3264021700 4442602108 3646955445 3942411699 4511499170 3644589095 3509123948 4070809275 4222290986 3866091799 5205174282 3660424041 3892621598 4017200483 4032653222 4096387580 4106613770 4107076078 4090969174
Malic acid 117630816.2 160941021.6 150207892.8 157574487.5 124747212.4 89125514.23 129821698.1 123115257.1 108817697.6 125312071.1 154386991.8 162309199.2 92043665.92 107808768.2 151029934.1 229064791.1 120379657.3 176455008 164695806.9 160472520.5 104516602.1 133330569.8 105876827.3 124505129.6 132343666.4 161964251.3 101088040.4 124702393.5 144366114.7 160058589.3 112011241.7 81662759.6 168662731.6 136435576.1 115578243.9 121774163 92689026.34 153522979.2 115688531.7 143176755.2 133463322.6 154898589.4 115446657.8 121495145.7 93960914.33 140630824.4 130072804.2 131613797.3 130868852.5 127988860.2 129808168.9
Methionine sulfoxide 110694542.1 35768743.92 47244765.66 61595820.39 46641043.69 48684652.99 44607073.12 59221311.01 48579218.11 43691458.95 55058356.03 45861736.24 62797832.04 89672591.52 47589340.65 64472952.72 43290946.23 42178045.51 61767477.06 38629110.93 71478559.1 68736947.54 62671537.87 51154024.39 57301054.93 53827809.89 68695780.06 46664959.16 56965266.65 40685169.05 37229294.73 76498354.93 74650519.82 64232466.05 56061944.12 62286214.8 48632033.84 60733569.01 45702050.19 68261567.8 43631559.15 75513663.83 44626041.91 131314627.3 52523399.96 30929228.59 61274458.48 61248456.93 61234755.92 61227036.34 61662244.75
Methyl indole-3-acetate 35653418.74 65664621.44 38820637.82 17954077.44 18426029.7 20700199.69 15960691.48 7936252.911 70840402.78 30443952.52 39434569.78 66147784.65 155008454 129339060.4 53522089.77 15969768.39 181782840.1 31838679.73 34200147.34 57964528.06 39858176.71 66023952.7 39982292.33 54194922.05 50810588.61 21863638.1 23487639.43 32301230.88 19120409.3 16456393.6 173589612.9 7574820.161 26042550.94 43060371.87 38985684.19 36630882.28 23899090.59 15102639.81 34130153.79 237025939.5 59653520.64 17575487.35 25758624.65 220622847 65066962.74 11525741.25 51771050.62 53868458.16 51707903.38 55105391.73 53396823.82
Methylimidazoleacetic acid 62415973.65 49012713.65 95983774.72 28650654.99 61594507.11 115024044.6 72625384.97 25702597.78 54233434.01 62433651.13 85978733.72 88465382.67 94880579.62 67947537.36 135254221.5 29889669.77 43533705.46 63798624.58 35356722.53 118082806.2 122756753.3 64012465.94 77188300.24 140125819.1 33299615.78 47191064.43 82342942.87 23370613.98 41644779.42 70355534.25 129737305.7 33794561.73 52806738.53 34869739.55 28156704.15 41260272.03 53190679.33 53271431.72 47703053.74 17294837.07 33154542.5 63683223.98 35184392.59 25661755.94 97547367.9 87431261.57 63629131.48 62997819.36 63205621.51 63877267.15 60668107.63
Myristic acid 227521255.8 441118479.9 484922467.3 294765320.4 787602857 367416417.2 849691390.7 103265876.8 299988920.7 403597810.6 249128556.2 349389029.1 225144754.9 324117559.5 280582268.9 704834438.5 292593705.3 279778118.9 299275672.7 207202568.9 261937595.4 323886613.3 821688826 500557668.5 758922869 468890696.7 286120917.2 708214341.1 584120785.3 754172475.8 625049664.4 395308165.2 724267823.2 335764498.9 628206869.5 215073599.5 622658737.9 398475164.3 422575686.9 340883273.2 139361583.4 262880196.2 339444671.8 125579207.2 519905662.4 592207479.8 425486514 429605945.1 431807978.9 416422447.9 430929745.2
N-(2-hydroxyphenyl)acetamide 367813.8317 438613.4049 354518.1957 306239.2214 299005415.7 392280.9024 546548.7604 281705.8315 385306.204 347624.7389 1987028.699 391095.154 416499.946 977616.6124 372181.615 324723.3852 7979177.12 313973.9991 345646.7059 283168.3157 424282.0239 755743.7344 468174965.4 41209705.15 400433.9136 379863.3284 562040.8796 369274.1765 374570.8594 391018.0408 231086781.8 375781.0153 14273014.82 115157822.6 520103.6824 364088.0408 362022.3932 90343780.84 309295.6848 357628.3457 417391.3832 319238.684 332249.6485 340093.4215 238936125.6 339061.5089 28707306.83 28548081.49 28909546.39 28635325.09 28565424.2
N6,N6,N6-Trimethyl-L-lysine 203429390.6 55935642.14 110024140.3 89463550.81 178444755.7 81520817.06 66093479.61 173657374.1 57479399.98 70574098.9 57985959.36 63166302.04 96661398.4 136085493.3 77992426.76 87903483.72 84963295.85 55590978.63 66929188.62 74650204.83 76195665.89 67744345.89 31220524.26 65073497.97 48018114.68 49793477.29 92008154.95 36102262.32 92586955.86 52257067.43 58168350.79 60234733.34 41644679.39 45375603.25 85318642.26 55879965.49 60269590.46 32512301.87 56852335.06 48176190.09 53987760.61 50050659.13 113999667.3 40761871.07 38876226.78 66127714.52 74320230.75 74969877.11 75001280.07 74465331.72 74338391.17
N6-Acetyl-L-lysine (mzCloud ID 1) 44243444.36 29857111.64 42074809.09 42210330.31 40000515.84 43448603.99 37187657.08 54010162.48 33346961.68 34036242.57 42964913.42 36623417.13 45199991.64 61370774.06 34137740.46 43732278.48 38459160.55 48777984.8 48416320.59 32855341.19 39195724.85 48041153.81 38373224.88 40531702.32 41810990.99 35848742.76 43032594.26 39943805.63 36826712.37 45484936.99 34107858.19 41143091.21 50403773.17 49361221.16 46049793.58 33995766.54 35795429.39 41113552.4 55809331.29 29376681.86 45814263.25 43220088.23 30602728.4 48685802.69 41450438.51 35470796.74 41178719.58 41845450.97 42060392.98 41106529.19 42021157.29
N6-Acetyl-L-lysine (mzCloud ID 2) 4638797.568 4250882.767 1805561.951 472480.7955 374266.3506 746178.4625 2779134.84 3179379.06 1839247.794 4153408.706 1164314.719 1305659.332 1031615.516 568703.2626 4233757.387 255932.8908 8564410.228 2939467.339 2647430.497 2457970.377 326975.7769 502454.252 2075846.258 1685297.454 1245272.324 1766702.526 4760743.721 1101346.928 2720961.143 2179283.622 5780379.411 263918.4378 1577026.021 476575.3159 3421899.826 2635266.555 4053632.35 950015.7892 1405790.722 1961070.153 1070498.771 1121344.44 2703158.935 4158893.884 5421936.827 8572991.766 1897120.117 2325092.05 2337766.471 2334094.584 2299713.017
N-Acetyl-L-alanine 45231749.92 33188836.61 41950821.56 39171844.02 40876012.72 35458689.49 39638386 28254326.39 33334030.22 44350143.51 43959095.31 40547128.33 37046924.88 31505443.71 28478192.57 41391370.56 35727948.54 56357493.49 36889242.09 39264981.22 33208156.74 42683667.29 39964460.34 40081166.28 36892754.67 32622488.07 41414870.97 40163257.17 55205054.84 53172556.32 30596737.35 31576272.53 48097411.76 42100012.54 53667011.12 36167325.52 39674666.56 33239143.16 41672420.13 37707421.94 45140141.07 39120786.56 36896785.83 49094534.29 38062473.26 31819517.3 37166057.56 37681439.72 37104406.24 38796605.43 38216368.35
N-Acetyl-L-carnosine 26370115.99 31826456.04 27903222.67 34459341.6 17090637.94 23565833.36 23018688.51 29899314.31 11491855.42 29558203.88 13612856.36 10537125.04 19619499.3 25247931.86 19417189.1 14581997.77 27959030.45 28310190.56 19786493.09 28152487.9 34409229.99 11307864.57 7354922.643 28241383.93 8200097.807 13882136.89 43508476.1 29981172.56 40445915.39 41938105.59 30007533.19 12636640.86 21597868.61 13986069.05 24341267.76 35318842 21436075.97 38613168.85 14559962.15 55265289.69 28101593.58 17198286.94 11904958.84 15233931.13 13738238.93 23829587.89 24293059.75 22914183.51 23208155.84 22424917.37 22837785.89
N-Acetylneuraminic acid 6905563.669 6827930.26 7371338.641 10276447.96 8963976.737 7511089.384 6814999.884 7169798.734 11214635.03 7036101.832 10768879.7 10958197.19 8349575.295 8228699.598 6644704.716 7126696.322 7731850.216 9984801.479 10447083.01 9270954.831 6255538.312 9306857.105 11741561.27 9791303.167 6123901.111 8861140.101 7754031.92 8315713.331 12167295.64 9015488.343 5475530.892 9516033.177 10563346.35 13906144.74 7964566.661 8115303.142 10728362.62 7063965.709 8440551.411 7999356.569 7553808.454 8227203.988 9257756.144 12312366.48 9244404.267 7558257.603 8848218.014 8968561.048 8886532.918 8929756.574 8782667.723
N-Acetylornithine 250441397.5 82125700.32 185890703.4 172673510.5 554617109.6 504255268.4 319248397.5 82858607.09 532228523.9 97920620.28 166085110 402639206.3 182165577.9 262808615.1 354192173.7 204357534.8 324752265.1 676352194.7 238378065.2 165035034.5 334570456.6 370016389.6 399183008 178907708.7 113241979 144393150.7 198521003.4 197877414 188546308.2 232228330.6 126234442.9 202956039.5 293190684.8 156891362.7 202804550.4 106967619.2 75690805.3 83112999.81 612097469.8 256222800.6 180606847.7 139998401.1 209187191.6 112278819.1 235975818.6 84118923.19 243356003.3 244379611.1 245198661.7 239083006.7 245711002.7
Nicotinamide 97827797.27 91852219.27 172960455.2 126776680 61657329.58 67151750.06 151784530.1 90742724.05 118308933.9 163463380.3 148540879.1 49540508.69 74853820.14 125148881.8 106695003.7 161601316.4 128478160.9 149917594 69021828.37 212950855.3 59512397.42 94770305.56 76658332.66 173209810.8 45910323.04 76498784.02 95952789.88 141460109.5 173135407 103138172.5 67278171.33 117400458 63200178.09 157875187.9 117808069.4 239758481.6 84843032.95 114021287.4 198263132.2 130392695.7 67777013.11 57378351.35 116887490.4 117377283.5 136815061 97284779.35 106195489.2 102594485.1 109074943 109247057.7 103214071.9
N-Phenylacetylglutamine (mzCloud ID 1) 241425243.6 194595395.8 259636329.9 201232734.9 44049902.46 124946480.1 182539815.9 693621895.4 51678879.98 194734107.3 604217483.4 79299545.22 90905303.61 320251108.8 300309318.8 240211467.9 182935049.2 309448025.8 58776557.49 260169183.4 77593819.09 474174892.2 153073593 195644916.4 143528574.2 306487071.2 238456909.9 147030901.8 89266170.82 340802087.4 134924365.3 348460657 591505275.4 111215887.8 590005731.8 284219061.6 90564404.63 160848258 235051556.5 189315414.1 168695891.5 558654072.9 112602209.3 212460079.3 367921045.6 130487671.7 229449035.5 233506662.5 232562626.9 250091094.6 231590113.8
N-Phenylacetylglutamine (mzCloud ID 2) 36694002.06 23014558.74 26139496.5 37045998.06 2328652.633 24240550.41 16780331.93 114825634.8 7972624.65 25500244.6 86633841.13 6182758.993 13599282.67 82007815.63 48299087.23 28426304.41 20370014.27 39304120.85 9547341.815 47876349.75 7973378.096 69655823.95 23625569.45 14726061.19 16088707.67 61490761.69 29918763.83 15127743.33 11168180.55 41824652.39 20376288.02 63649262.09 93986036.62 16639736.87 100398442.4 15717218.02 9569242.697 16256115.78 22818882.65 25223639.07 28497825.8 93023296.8 17677018.24 30149435.42 45149124.66 24187170.67 33328910.67 33515910.31 32749995.94 32375236.38 32103495.58
Oleoyl-L-α-lysophosphatidic acid 235868079.8 290277969.4 302110364.6 305895261.7 341524286.8 255313191.2 400747816.3 200373702.8 250845703.8 282877688.4 220206893.9 311959437.3 280857435.2 228958480.6 266489880.2 283921698.1 275715707.7 299610424.2 268512107.6 218362229.9 216548168.6 309627480.4 241212469.8 278202137.2 327329477.7 312164479.3 254423963.1 309629402.5 231871285.7 320494669.8 186576470.3 190122704.6 261697502.1 282160042.1 249162635.9 303320248.4 316262526 309220489.2 302034636.7 168900752.2 361273175.8 298900531.8 301159403.2 216377806 255662097.5 235965878.6 271983049.3 272767881.8 281176323.2 273268120.8 276114507
Ornithine 340617891.1 357888941 354832307.4 356569691.5 473417661.6 205026842.4 437039055.7 517235285.9 251705021.4 338585050.1 231112586.7 282881109.4 275734322.4 186829812.8 255638991.5 532312900.7 342202385.9 361468773 345319374.3 262488184.2 259662435.4 250243970.9 178877120.4 252228998.2 295061085.5 258974265.2 310341905.1 298124625.1 315022304.6 285437035.7 228428260.9 242824338.8 172665915.9 319053247.1 314153371.3 345310824.8 260157403 380832063.7 400806671 519467465 401959398.1 283061233.2 384800526.2 236029209.3 206890963.8 237015519.1 307048119.2 308702540.2 307785850 309180920.4 309746952.2
Orotic acid 6927944.835 9077543.612 6011801.93 6124009.346 7685502.537 6538641.658 7285876.692 5936058.205 7156535.215 6044346.89 10483935.32 3593499.843 5331065.105 7649435.507 6311008.586 11412679.49 5700115.346 12875032.83 11061878.84 6846051.852 4429658.088 14372276.17 6657201.634 8713225.914 5875396.845 10740326.1 8974863.057 6367453.888 5313624.185 7010275.341 4979267.695 4377329.441 7660108.306 8710778.22 8169939.771 7472785.696 8383210.754 6775353.31 7855449.437 4582060.411 4291331.719 4901320.061 4236178.679 4915748.058 5758266.528 4990933.987 6950590.744 6642211.047 6623305.059 6506925.268 6432350.624
Oxoglutaric acid 151023971.4 174477042.6 131344762 127187418.4 149239401.9 141811427.3 134142887.3 93318485.36 133748506.4 111730028.6 145165654.1 225722559.6 94661161.62 101235947.9 94055586.34 120189865.7 122418635.4 169859601.1 128146895 110253934.3 100154368.2 177716763.9 137206589.8 106288558.7 175383715.7 192899974 115367686.9 147881697.1 129632269.2 133604550.5 114102733.3 196028834.7 128682030 100474831.4 112857239.4 100977711.6 125527103.9 122536791.8 150278239.9 146347292.1 112670714 142290899.5 128734420 108128601.1 165067326.3 132504099.3 128607306.4 128770191.2 129358600.6 126257050.7 128333722.6
Palmitoleic Acid 438712227 848299151.1 691812533 388899995.6 1284206697 436019922.8 758470231 125869158.7 302950377.3 546981960.9 509005016 301854680.9 183011396.2 187950016.3 425159280 884344519.1 706649177.9 460604924 278820632 246039385.3 249886720.3 673546598.9 719020516.9 677251043.1 1336908684 651389319.9 467220667.6 1376190316 885527794.8 1019170923 1211295995 753974436 1512392206 619604929.2 1637644733 270893159.4 1333758578 307098587.6 496438093.1 451066814.3 102242962.3 650718529.5 659867503.9 181619826.7 657853233.2 764358801 641119148.6 643412594.8 645376407.5 651076725.3 644035039.7
Palmitoyl sphingomyelin 372942761.8 311628458.5 319527975.8 313890520.8 367025339.2 346301217.3 388644029.6 317164946.3 388787927.9 223678262.3 619639589.5 306353229.2 272135817 598411541.7 726205490.5 632381811.1 462152925.1 619720826.6 569638555.3 493969138.1 520762341.6 862990853.4 578262401.7 679252623.5 589621096.5 518262921.1 882208149.6 646027722.1 452568747.5 742385616.4 421116698.3 353398499.2 673487919 450205568.1 622587121.6 334874814.7 663011283.3 479192843.2 449222662.8 453303258.5 787419441.6 622646687.7 542635921.1 764592603.9 533933612.2 481591483.5 425987614.1 423184786.3 395132712.2 428229416.2 428006863.4
Pantothenic acid 37462422.17 23313833.64 26993764.69 28541288.72 31387594.79 28239862.89 23172636.79 50409752.46 32649407.68 38166673.04 39285515.68 29431603.55 19861840.12 20985542.55 29611029.85 30619533.63 35869476 50386193.16 20541738.03 64649045.16 149109540.2 40650707.81 26627904.37 37751578.54 44971586.8 37798523.61 105035847 40213642.35 32387402.17 45786067.61 49475965.13 27527085.02 58535167.62 31975284.72 27904504.53 17475238.65 26949016.82 32351547.33 24457267.7 44612593.39 159586026.9 48910060.78 24966534.76 169889466 42999330.37 18026707.09 39511526.07 40337049.52 40345503.9 41148178.03 39152473.05
Pentadecanoic Acid 41937984.33 59042549.06 74640192.01 51503281.96 129731504.6 59348242.97 111039731.5 17396960.37 50876080.03 76014252.43 30914257.52 47165568.13 33287035.77 70302080.3 42188753.47 103806934.6 50319628.02 44568682.01 53239186.59 41056088.01 27789974.11 54782497.74 128182385.8 69867225.72 115578982.7 80696752.33 56242432.39 112031976.7 95094227.03 140385384.5 96265997.09 53896189.79 95302921.13 60694681.5 52696082.78 37246585.39 98258259.9 42299102.68 79907107.61 49668693.13 29837363.37 45322087.03 57746013.51 25304909.32 76249970.17 91315877.14 69467637.2 70000723.11 58507398.41 70099485.25 74038021.36
Phenyllactic acid 8783964.027 12215199.01 12954813.08 8174785.779 6496218.489 12131502.61 8763960.881 10093591.44 6244739.391 7836252.084 10981964.14 9128710.784 11487162.37 12216765.32 9181256.413 7614379.249 7380285.984 10145362.07 8757526.015 7638194.6 6940906.038 9338677.59 8301166.108 10299214.41 6130497.745 10344164.38 12155610.66 7113481.461 9807308.488 8372220.823 6660480.643 10086015.72 16897828.06 7455402.725 12346674.24 8687003.201 10978999.26 9676781.669 7147573.71 18712142.74 8484266.275 10824547.95 10466889.84 13132133.62 6267821.319 9332634.648 9132919.215 9477501.7 9445011.199 9255006.887 9407340.866
Pipecolic acid 128391536.3 188782858.7 201287218 219738522.4 188130241.7 167698034.5 147900578.8 437349490.2 324714469.8 299077822.8 203753186 199478103.9 271983170.4 337490703.1 203916737.3 208254919.7 286324208.5 202314786.1 210259468 184527050.1 304277633.3 206207039 136471247.8 242506685.5 59928046.3 173610468.8 171463939.8 174197017.9 240553463.9 164194552.7 347541197.6 137588159.6 574950383.6 253101534.6 299335837.2 245930248.8 472679999 205418987.8 320952551.8 369674541.4 201899525.3 254221122.1 196581272.5 220985915.5 187992074.8 180652078.8 242161555.2 252482867.7 246373410.9 248073563.3 244463580.4
Piperine 1776838.775 8190045.9 1750708.476 1740711.412 28590243.36 2020051.794 19683173.06 550392189.2 1577382.554 10886915.44 2910153.72 1972408.464 1568166.174 178412987.9 63777752.59 20631174.7 54387677.19 1619392.54 32136915.41 124704659.7 281823527 21409365.83 1540540.213 1690626.591 5707837.582 1808927.666 4809965.42 37520700.09 242682562.8 4179448.498 1363603.9 105853776.1 2935986.992 9688777.678 1261648.542 21943506.04 1931933.305 256696479.9 50523173.4 30786671.73 9979606.781 41798290.78 97951482.63 1507143.114 1517053.53 1570523.903 59915033.8 57137830.01 61146910.24 61387349.67 57806188.21
Propionylcarnitine 200868054.9 228964704.5 189817883.8 239258897.4 147959575.8 186402426 229348903.6 155413621.6 239099089.3 238268672.6 145986768.3 204732789 302307613.2 138940770.2 264850637.6 206497757.7 140269099.8 141178698.1 115733118.9 157333217 206472346.3 302149193.4 123525366.9 195538118.1 213541973.6 274854155.1 237120108 249372145.3 195013594.2 192814860 238515804.3 526552640.5 129983532.3 313548227.9 62268849.4 162889032.1 162272608.4 90095428.8 206013962.7 294060369.5 228430271.2 125368366.2 294648896.7 129398964.2 245368379.8 121222685.9 202340437.9 197013227.6 198717083.3 197543323.6 194337437.5
Pyroglutamic acid 1057203682 1199893651 1159906343 1303714164 1523181850 910312721.8 1291315824 946002172.7 700308901.1 555916718.5 933802180.9 769223077.3 476858027.7 564612043.4 1154406174 1764629593 997790872.9 1504045090 1254065620 1675747405 402860821.1 892415962.5 579612355 890783347.8 1138478916 555197321.9 1206245886 605780960.4 1474760904 1240966334 1039947357 354190871.7 969914096.8 1280693373 865349955.6 1148159158 849765129.9 716072970.6 1251358799 1267759598 1168318451 544628500 1042789129 847016971.6 389217216.6 556854366.7 1093086426 1043101621 1041769223 1035748159 1038051211
Pyruvic acid 1165533207 1309231626 985549074.3 972346481.2 975032728 1194986790 1471682629 974655299.7 799604340.1 954791585.4 1107396399 1226596368 801666372.7 1073223503 1199357617 1215875169 1059885502 1687056120 1035037353 1992425337 649707021.4 1344036196 1208276026 1234508337 913580224.3 1071377650 1069511786 975966155.4 1384588449 725596863.7 1414554289 1025392083 957138108.4 806567543.7 1325402079 1444974566 944284795.5 1895194398 1456833623 1778675063 1071231873 862150653.4 1341506012 1678313371 1044383324 1133929433 1079818279 1081848093 1023826812 1147478060 1065452239
Quinolinic acid 9486448.907 4630354.465 8996373.442 19932872.19 6289008.651 9193422.683 8541152.743 6093956.494 8442027.565 10611497.94 19307886.95 10784031.35 6478433.86 9371992.581 7559175.941 9830181.508 7304418.638 15820992.8 19117800.14 9642679.204 5736278.167 27797178.33 12712117.34 5297858.147 9765124.667 9208906.539 14146116.28 9776839.49 4551453.561 9092490.091 6852509.02 9024805.662 15738990.2 16146977.22 10216320.5 5942053.094 11230969.16 4387497.83 8467828.682 4713328.905 7626509.86 10543214.66 5996360.517 13626537.11 7181096.996 6644548.905 9686247.7 9543271.053 9500531.234 9536720.22 9665043.871
Sarcosine 203611488.7 141608512.5 155511797.4 98620817.55 212459692.6 158838521.8 80596572.94 156884142.2 138856817 163135964.2 136171017.4 155838221.9 213829155.9 165558525.5 184696842.1 145342474.6 168850850.6 152354098.6 160035721.9 112233855.9 152011673.2 138710616.2 117664295.9 179846769.6 138550748.8 126778342.1 167561709.6 109845125.4 147255597.5 205863242 223363820.6 119086697.2 139730339.3 155765890.2 112494433.4 99374297.94 152174961.3 136941201.2 161927789.8 108168890 215139731.5 142383294.8 145884794.4 146501912.6 136194502 131653284.2 146029501.3 144635789.1 144469515.4 142135198.9 145641988.4
S-Methyl-L-cysteine-S-oxide 22077288.36 17787816.51 25113057.91 26746561 29782513.07 23337599.6 34336238.23 15100035.31 18817995.64 20408801.83 24099081.65 19093017.1 55121505.4 26878254.56 56587779.91 31197781.86 201796127.6 24837203.85 47362068.82 18674000.05 152953092.3 59345500.77 59212434.57 40323516.78 27182452.03 30790708.34 26533348.08 43223970.81 29356451.65 81486781.55 29471757.57 9855941.736 25606260.11 52561750.61 46218033.23 34014605.95 33054852.46 41328787.6 36914653.01 105602966.3 37938156.57 34686162.1 21057470.31 38005360.82 24058074.47 38683877.84 41308734.07 41296955.37 42315628.6 41144708.47 41449220.92
Sucrose 2995921.41 635291.5158 849187.2338 2306598.16 2060211.319 1120843.204 748955.9109 620065.9086 802102.5845 4325235.335 758811.895 11868119.89 2277401.834 1221902.516 667991.1758 616326.1396 730243.2159 815604.0741 916611.1037 1414441.327 49582276.98 2525323.269 1731855.853 2553985.231 834080.6463 1725662.612 959369.1069 761407.8691 784754.8754 6674386.637 655022.6961 1372998.966 991041.2823 944144.0482 892075.5533 5922640.089 1106170.929 1299083.519 2301341.397 1684498.341 970289.4439 655520.8148 689720.3638 2959756.524 3642710.183 691957.4117 2179723.221 2171248.67 2295696.05 2055670.679 2313375.148
Symmetric dimethylarginine 157687768.3 165326292.1 151381035.6 198704637.9 147530286.4 148506889.7 141517514.2 100829724.9 129826067.4 132408318.3 178264221.7 153347059.8 143052736 121671996.1 103636364.4 138189023.3 145109018.8 206706237.4 173222807.3 96286300.54 112654150.9 187638103.8 149178082.9 163461386.2 146818293.1 170104013.9 113701985.9 156853149.9 122114756.3 135788219.3 111677589.9 103910765.6 167314252.9 205301615 172633273.5 121073798.8 158827877.1 123565358.7 131244066.6 152705648.3 156071165.4 145882469.4 126949175.7 155427225.1 129142851.8 126762782.4 142879843.7 142211580.2 142578628.5 141317259.5 142314137.2
Taurine 1534576050 1925914422 1908606657 1840475481 1739402621 1437525900 1952757269 2225140078 2651173431 1727502284 1892851253 1568643792 1876425861 2108729536 1743546983 1554020765 1981593053 2013697309 2000625208 2420874607 1292775130 2240784196 1902877699 1909618560 1347230719 2145167016 1848015464 1929156678 1853575442 2357143345 1311853177 2235403942 1740562226 2426068581 1761895251 2292439517 1952733372 2245367178 2475271314 1894561191 1394628635 1729118995 2215961495 2354181532 2123659165 2336542205 2007873626 2009704523 2018569061 2011649950 2002060748
Tetradecanedioic acid 3335518.809 2653802.301 2519623.426 4296712.078 5502721.918 1175212.701 2225243.114 305116.8775 3928324.452 3189705.695 2627438.36 4007455.501 5102423.067 3360967.33 4009077.995 1700474.761 8420428.68 2235139.761 9024257.897 4657870.11 4264165.72 8583005.781 10799848.78 2222082.635 3360566.514 671017.4453 1704643.425 3595738.545 2471369.322 2027685.238 4525836.419 1827113.162 3617775.511 3299204.385 6088766.859 4142937.793 2725601.378 5180486.899 4399283.696 2578006.629 2403246.734 2641773.743 1762175.643 7838401.007 1657556.238 3312561.36 3868219.58 3886460.016 3938679.17 3827462.302 3744620.503
Theophylline (mzCloud ID 1) 201762154.7 64414954.4 56907252.14 70100936.89 30374890.81 53568708.01 79357988.46 168218862.2 11246943.52 169752415.3 145961752.9 12050219.41 23956335.68 87611105.97 19306078.93 41732060.51 58502219.93 22331079.1 7738530.842 263470192.3 3711490.286 169137909.8 32669811.97 28965280.95 28793292.04 33398909.79 8695288.268 69566101.95 6176714.074 43454507.59 3749725.325 129505466.8 55077341.27 13487288.27 3927405.92 163312857.4 4614509.827 105012336.7 135136689.3 24140347.82 2827038.239 284490116.1 139840749.7 99855592.38 16582409.4 112655330.5 73130089.86 74275175.52 72540711.01 73415551.7 72477672.76
Theophylline (mzCloud ID 2) 26562909.1 6972725.728 8286860.273 17183710.59 4854447.231 18436804.99 13387918.95 22861079.45 4641478.746 43041056.49 5419214.846 8007780.726 4516319.258 8660956.887 2189262.043 7362769.199 13798354.39 6666312.872 1001059.742 38627333.77 880708.8294 18597719.7 9908869.354 9016897.266 6821728.775 15595180.86 980002.8166 10161077.58 1459875.062 7994277.201 973038.9263 46689714.37 19350376.53 9292204.946 805054.8697 21182944.09 902390.5352 14567112.62 45946081.66 6576729.658 885975.603 61440360.96 54182601.94 15395501.57 5691356.967 20095237.15 15756871.25 16577236.84 16603192.03 15578429.62 16640123.77
trans-10-Heptadecenoic Acid 29273730.46 58394715.37 57836699.62 36360733.13 114927031.2 35382049.48 92851996.46 4754187.229 35464600.13 48615363.84 36391582.73 31460778.76 18793694.46 39551902.52 30191799.92 83920382.7 50412495.06 32625845.82 34173888.14 29329208.46 31821140.81 48373413.39 61567537.84 55915871.17 92747338 60999365.23 38357062.5 110520932.5 77725002.67 92581728.11 88386049.71 67769775.94 88245273.7 43547059.59 96578279.68 24961934.02 93403146.03 28684527.86 46471927.77 31162071.37 19450139.62 56452657.65 63453758.89 16489671.8 50154934.02 65626649.29 52219841.88 52027805.46 52131590.59 50917617.91 53299413.45
trans-3-Hydroxycotinine 2031391.827 589918.4871 277978.3037 161710672.3 25299266.71 23558538.48 13485560.91 10235596.36 10932418.02 314081.2865 1138812.374 38917963.38 64106025.84 513211.1071 632507.6518 2529369.225 32588455.48 68724704.62 285792.2843 191603.0253 16933945.94 316137.3217 38325850.87 62832584.63 390978.1341 64109096.35 271594.2869 2108365.488 277407.0789 344508.9259 225650.28 25217847.32 2172777.057 47275472.48 301453.1474 4609543.35 35962150.21 317436.686 28180981.82 231579.6428 18846481.02 291256.5421 20544503.24 331987.5679 6474529.152 1273033.513 10419710.83 12193080.17 10045044.88 11760427.52 10920265.7
trans-Cinnamic acid 20970073.58 22058408.79 21321464.5 20302599.04 16630471.7 20435271.99 15722987.58 16248794.9 20839188.77 19784714.51 15542879.79 14323566.73 19327374.46 26047137.2 20301574.64 17581940.04 16066557.95 24088691.28 24093595.94 13827499.88 17184848.66 22857111.94 18256977.97 24246020.83 24797809.75 23246962.62 21737285.37 19916858.24 21922285.24 20334334.49 19144535.93 20884400.68 32563602.29 25113899.55 17023694.86 17842707.71 21753442.67 17516149.87 20815311.82 27471323.03 26132867.79 22034711.59 22869217.23 23156995.51 22611139.26 22284657 20587743.84 20659237.3 20791308.75 20634136.27 20289393.5
trans-Petroselinic acid 5318347007 8023655436 8832188164 5728301202 13514188487 4544794365 12665626033 1769099885 6329739782 5884307611 8397196946 3343288464 2655631321 2459852281 4869339897 8580244149 11001715201 3977748623 4418553729 3101814447 4737155359 5738838472 8249093802 9169916566 16722501956 10787725733 5469450889 16022858341 8446269895 14736582717 11692011669 8872667978 16105342836 5536739841 22729236745 3581631709 12688566833 4492472172 4760173477 7858730348 3446740802 10188593622 9266263821 2686449559 5762610980 7211184480 7880186104 7892492860 7818175792 7952182279 7963028196
Trimethylamine N-oxide 528884868.5 84633148.4 763636367.2 185710713 842772865.9 136240939.6 96080882.69 161218472.6 125690215.7 73214748.28 206333719.9 548490335.9 269454171.3 160145484.5 367270290.7 114828600.7 104391649.9 113833549.2 48879412.71 466764496.2 100702127.1 92142935.26 110998998.9 86079066.38 170814289.1 102332822.5 100839212.4 52947899.15 125514946.7 163173797.8 2111520722 109370151.7 175228971.2 235506103.9 620268263.1 49959973.68 468012994.3 136048972.4 97040100.28 66213612.72 71613657.67 139516414.3 386152989.4 88223851.3 167310241.6 172375290.4 280752225.9 271182225.4 272742036.9 271781926.5 268853141.5
Uric acid 3916788054 3758695799 3375417632 4099117664 4040147720 3780902968 4630755732 3144437572 4439788721 3412028526 3728348804 3837514333 4256792762 2830942666 4463031557 3632064429 3116247977 4141143445 4472061492 4373471645 3878503066 5295225098 2484406005 4156220497 4082530466 3979168965 3971769887 4292631962 4732473048 5103990010 3315677920 3995236304 4015420842 4753126405 3921606344 4378427510 4108585286 5039489518 4303968248 4695034632 4348135378 3973501561 3819935730 3746225863 2869851645 4477894311 3985867398 4001003651 4022474948 3957587864 4004178597
Uridine 123855640.6 155160738.2 135409859.9 81659747.6 111708577 138272588 95830562.36 83680328.05 131467831.2 124324419.7 92469248.42 88077959.32 103722402.7 49964442.38 108496412.9 110744873.4 122519236.6 154056943.7 77540967.24 113514137.1 68096938.17 120424018.7 94449949.19 116738429.4 119674881 115672559.1 86085396.62 121810216.9 105347518.4 122296113.9 100831777.5 72332438.54 109427617.9 120623809.4 117643328.8 104563109.4 114221945.5 104155292.6 148557260.7 140852102.6 144797677.4 153809341.4 120574991.4 156439867.2 165583526.8 130032222.1 114785552.2 111208446.4 112465471.6 111020338.7 110660494.5
Xanthine 48590891.8 72340084.08 46257705.57 25114725.41 37600896.33 48362484.42 32648683.79 24471212.09 58892662.72 48440615.56 50250420.54 97037930.76 23951334.65 33092894.91 31874473.85 34189240.8 42313221.23 76450354.18 30996244.92 37360716.57 12820951.7 77654619.14 61358801 62091123.82 94898545.41 76265290.77 43772753.65 61882901.16 67263805.65 50969138.42 39338401.2 52429521.15 37578785.18 46900718.64 44598590.86 29822079.16 51519189.34 26216184.38 44200081.71 53264314.24 33925454.64 51769035.54 83521306.28 58108436.47 56716328.84 86206887.76 50501586.93 49553489.84 49523195.54 46675201.52 49704755.63
δ-Ribono-1,4-lactone 142316923.2 122945312.4 111514108.5 123939327.8 106490574.1 126473390.2 119019698.8 92629839.6 172414558.5 106059124.2 118781787.9 185073265.4 136521028.5 144074224.4 102530289.3 79184066.11 147431597.8 43611763.98 134643205.4 102737522.5 145651477.2 134844524.9 161358660.2 108954925.6 94297636.05 40338790.96 139843713.7 117348510 97611042.12 103404018.6 116977631.4 83653033 120090568 200690864.7 115989112.5 118922912.8 163637852 152776731.9 71399026.79 60760704.83 88272686.81 122036566.2 95620209.65 147869503 111199608.1 128611007.3 121641807.4 121797561.4 121963200.1 116396138.7 121535382.3
(+/-)-CP 47,497-C8-Homolog 6011627.261 19973185.66 14644843.48 9973230.839 22199157.92 11112482.77 21685923.03 10198885.12 6264438.298 10128310.1 17698581.27 8358514.629 7609907.343 11845152.21 19511051.94 18810747.42 15161215.17 10217509.66 15975544.93 5873354.301 15352462.08 15186201.26 10628504.14 22343140.05 17049684.37 26788099.99 9922126.617 25830880.56 24971020.95 8999288.334 18898672.06 22894347.55 22309820.45 17391300.65 32811550.93 8425454.917 23953760.58 12664083.05 11784069.04 17780851.61 8763174.326 14712426.28 20603681.33 5787826.613 11754446.74 26267179.3 12709260.96 11639913.57 10936068.37 12966051.84 11669763.06
2/3-Hydroxybutyrate 840077676.6 711140463.3 1955465686 682114988.2 2002567442 694946212.9 1912471186 543609512.9 925821391.4 864419710.2 768315249 259274316 429075765.6 449959400.4 601962999.9 950782935.4 1475950562 625265980.6 604737984.5 905761782.6 920758797.6 755085662 607181630.6 599872869.4 696958905 651874147.2 671587665.8 750837336.7 1333109995 856476639.7 807906707.3 828447567.1 423515871.7 416575873 1012789484 498137068 1309089678 439309079.4 486252617.3 344333389.3 425293226.4 898068322.5 812744637.7 730044282.9 648892596.9 790855721.8 749687133.5 786335056.6 768019075.2 817004472.1 785346918
20 β-Dihydroprednisolone 41319316.65 16473377.1 41895520.37 33258623.46 2479511.908 27042241.06 14029042.25 3131253.74 34175420.82 17749087.44 59195819.13 11141385.69 20905181.32 26284119.75 25252775.92 18874971.21 35329991.11 23042922.94 21904466.59 19071556.76 4677370.437 26272349.22 33632083.61 23746386.05 6265499.159 21743300.49 38354367.12 29561351.53 15505167.5 19011090.1 28661549.55 10255425.29 45676149.52 4957884.001 5503596.537 36203196.23 20189749.63 6690221.717 23778832.87 10447757.84 15079591.93 14645595.48 3650745.624 12742003.99 20752321.71 30328088.81 25069825.92 25560220.48 25927275.4 20621966.01 25526015.54
Acetaminophen glucuronide 294041.5158 147954.987 120820.1544 121420.073 220599849.9 898746.0752 470146.4282 102794.8899 145398.3322 117424.8164 1414703.905 253849.2867 140547.3887 736372.8873 136247.2885 130425.2312 7100702.992 209792.883 151181.4786 188464.0694 134269.3043 910316.6694 348426034.3 37209024.05 145200.567 147445.8831 205512.2329 131319.6459 138967.3761 133184.8133 189266514.8 133234.3526 12987948.9 93892573.33 552192.6304 120928.4975 376924.8158 71856937.43 113522.9687 119946.8539 160207.4778 115792.6023 105908.0032 122240.5137 194159452.7 117697.284 26320103.74 26620943.44 26658795.67 26220814.11 26323504.07
Acetyl-β-methylcholine 112774843.9 163503135.4 139411864.2 99775476.14 151472885.5 155513348.8 142196504.7 18744588.69 125120683.7 80678387.61 60070778.95 229412037.7 93479734.13 138908873.4 89013788.99 143729279.7 138035577.4 61493394.51 114203065.2 72505485.94 117810849 193862705.6 101718514.1 75390313.24 176295816 102706687.2 106676153.3 194225071 157068146.5 151062254.3 105820081.7 246124689.9 75585162.49 182414672.4 166658176.4 190250194.4 102952975.5 90569339.69 180396554 173645441.8 125287978.6 165893979.6 247683742.9 126037940.5 172541195 114820525.5 133944668.4 133228876.6 133261115.6 131789059.8 132599047.1
Anthranilic acid (mzCloud ID 1) 231144873.1 3146702.344 2602319.799 128144737.5 3171482117 183061190.1 12765226.81 1050564.078 23918867.12 3546725.236 308259299.7 535283534.1 1730993.958 3009659.969 122354278.2 1034666.47 1074861.488 6837700.775 25018275.88 2924343.417 10413993.12 1722432.91 1575693.836 3286583.334 1777621.769 1141333.659 1042904.762 3028678.004 5016962.156 2425283.169 3328467.167 1251900.164 1210488.684 1662793.091 401586023.5 18479449.21 1227132.682 978948.5621 72193229.46 973302.89 3608796.2 56731435.84 30954977.5 2965544.192 4483462.5 1029051.569 104235637 101851551.5 103068104.4 103398827.2 97511703.51
Anthranilic acid (mzCloud ID 2) 370998354.8 62740659.64 99050720.87 358267012.2 251082583.1 279433511.4 120920625 10448140.48 176899867.8 90736757.43 45167596.3 201162563.9 617460981.9 173488284.9 56838202.03 35659671.53 139784210.5 97747795.73 108856082 1112074601 143799810.9 364631700.9 409703738.9 62295408.25 24945001.35 239424452.6 31986047.81 43382308.47 19213089.7 27123300.11 161786250 422023130.6 162763290.7 256949901.1 91562392.88 662293159.8 94733720.53 446435930.8 533757802.1 271331249.5 37628025.37 337268604.1 202945607.6 246328447 540053648.1 194773828 235087236.2 235702442.7 235247445 228103999.7 232867239.8
Benzoylecgonine (mzCloud ID 1) 267549.5896 580231.3079 428882.3612 401558.8495 1054424555 555257.0733 4202157.701 459032.2684 572310.4952 447772.7082 12063945.15 22283264.02 480068.2951 594975.0817 497843.9788 353539.4516 428877.0326 507246.6438 886784.1612 260499.2354 514281.5349 546289.6517 441269.6267 73314618.64 550198.1476 611282.9698 519278.4995 441993.9319 464932.3792 410459.1075 431861.0494 429380.2092 110103745.6 1138853.167 367738.5389 300695.8151 801743.7962 335301.6751 343651.5556 327037.8961 611777.7498 461751.2125 510594.706 396256.9222 408272.6874 562052.0871 18107923.7 18151707.05 17918015.32 19590785.47 18305831.41
Benzoylecgonine (mzCloud ID 2) 223186.1898 325356.773 283243.5931 337103.3742 285012552.2 231103.9743 1027218.843 229601.8408 275196.9085 330398.9833 1927638.062 4969573.762 242074.5805 322043.8663 349993.4091 308304.1919 293365.4981 305887.9235 304892.6688 205296.652 282192.2269 335983.112 245102.4159 13893883.33 432396.4782 311819.3526 300643.7147 362210.0016 272447.7043 354529.6988 214133.3504 246274.3787 37567895.9 352596.8093 333981.7105 424216.3052 323681.5197 348046.7118 224680.9588 243886.6997 422013.7618 277831.1223 352335.4205 336433.7109 350485.7229 225896.6626 4749234.607 5239842.63 4585464.679 4621547.987 4793507.269
Ecgonine 31972749.06 26104697.2 14460997.1 54343001.09 321787003.5 49737165.74 81853702.16 81337666.17 45729304.46 39281714.17 85953580.15 91007816.38 47713539.66 27796070.02 70862134.5 65657329.94 40938421.23 51330883.81 43859234.81 69757898.7 57849122.68 111344629.9 43931135.54 53979433.46 71062063.27 56579541.1 31755093.66 87156548.81 97234886.2 77506187.58 33895225.86 42300098.12 105086557.4 46190353.61 42675615.71 49404350.12 46196269.95 38196546.89 76062607.15 21365732.21 48917911.86 72879068.37 60013324.78 32840099.97 30469412.02 48608561.8 65775900.9 65919668.23 66048857.35 65730965.35 60124409.97
Ecgonine methyl ester 658447.8263 666510.4505 578006.6775 1318046.646 253233996.4 871578.2764 806909.8147 856936.765 779882.4325 793025.0643 3778562.285 2698541.09 709330.2517 801409.8266 677787.566 971589.5369 640884.1567 887240.1733 1185181.488 634920.9149 919334.0947 1171283.643 799991.9168 11362006.48 870721.0375 896341.6854 748132.0669 731828.5112 1144190.837 992853.4003 699885.7833 582373.6645 26242180.9 1141683.624 583731.9538 945477.5761 683803.4239 1055344.647 648908.3744 816576.2713 839132.6635 793513.8464 732691.2752 663429.3051 883475.6634 758182.9705 5190452.089 4780574.8 4554460.994 4495518.019 4563463.472
Mesalamine 10106532.76 6438432.912 12343661.59 24042888.2 10476277.56 13831893.61 11994801.79 44528278.81 12886382.99 18159366.55 10500361.77 8028424.497 7568269.018 5328538.034 13463192.87 5976095.161 5851321.724 17189670.54 5328595.446 25371561.23 64290812.92 8367873.414 6278794.263 19771317.53 10478655.48 17664359.7 8370777.48 11644831.73 7245709.775 10872141.34 12385161.86 10060382.41 5837649.022 15293660.73 8624733.819 5630107.724 10115044.03 10348768.24 12786010.06 8089553.932 7493646.973 12948790.73 11305685.05 44002547 12429458.15 12108982.02 14171847.08 14297403.5 14188686.71 14301041.7 14040774.21
N-Acetyl-5-aminosalicylic acid 886175.5468 4147624.935 7008916.228 2177036.175 73850129.35 8819967.228 1026047.463 3805397.985 4545325.449 929156.9674 8266243.854 1083452.273 12928213.06 7644162.898 6678125.042 20883126.24 3872276.907 19539900.17 6149015.183 7196191.125 8180376.533 9509197.776 2278889.864 2556423.496 8825428.993 5264446.418 4522436.951 5100304.065 9651402.36 23145332.63 722706.4916 1021755.608 771804.3516 19506502.14 1505380.019 4443481.411 2554123.139 5526371.686 1010710.109 6393113.535 5155010.631 4177290.763 9062001.026 6086947.102 3377861.697 7248213.246 7716651.374 7545987.145 7537297.67 7604698.464 7714966.235
N-Acetyl-L-leucine 5124553.075 1411361.924 2708048.774 9451128.293 19949521.61 4447182.715 8363661.92 2466481.817 10992969.34 857022.277 9910304.88 4578834.06 8339743.083 3524839.455 13352151.63 7937434.143 17871025.17 4498671.844 3059254.698 737191.3462 14216661.17 3519808.854 9161622.163 6369902.619 8231680.254 11838423.37 3347745.954 4556382.969 2459497.633 6418460.062 7587302.582 12269571.19 4710987.676 3648981.171 3255936.16 4203285.91 39806206.93 3380372.439 49434327.6 5747252.658 27188729.59 15620091.77 13624523.59 3035095.916 7661530.969 2490664.756 8721052.726 8637596.409 8550850.758 8453526.575 8872881.31
Paracetamol 336290.7888 660297.4001 612455.3 1224654.085 32803920.4 909887.7187 420569.5401 621859.564 491865.4754 425618.6068 694749.7608 633195.2436 321585.8908 537993.0997 633115.7074 577539.4585 2714752.328 479685.6617 423904.4836 351671.2107 549611.2164 1174570.061 43467780 6798553.295 637673.3901 448812.9911 686669.7873 574616.2084 585455.1607 29423881 24748460.54 851176.1524 1271145.282 5511039.398 66802768.72 463751.4151 621981.7564 6623129.458 408200.8041 446124.6298 662883.2901 714708.7122 321081.0004 904517.0287 36926940.25 343688.8262 4490303.398 4918158.537 4951849.063 4954738.599 4826379.084
Pregabalin 2232483.847 1669775.721 2125251.77 1524453.013 1607173.715 2411481.991 4036552.722 848092.3979 2066831.695 1825102.564 3871673.303 2271131321 1879814.165 1955898.831 1502685.263 3203541.512 340511.0731 2341276.408 6401823.971 7222761.87 3261746.99 9463741.814 4874749.889 514170.7784 5760831.495 2669461.559 1927423.939 6321587.56 4058734.49 3095934.459 2289317.572 2482788.069 6333592.657 3211566.373 2033704.543 2326093.548 3012589.912 3395781.377 633917.9311 3295090.358 3403418.233 2189554.888 842320.9264 7405196.49 3421707.986 3245037.05 40143436.74 37978857.71 40331004.65 40722939.4 40570334.54
Testosterone sulfate 849771449.4 476765474.2 412299893.6 328259932.7 582076030.7 680971272.3 615998604.3 320242526.4 528893997.6 589490622 206617958.7 232410789.2 805894430.6 276513044.2 577550366.4 562897604.9 422672485.8 565912689.4 404845826.1 488968860 458382604.9 787757757.4 255462645 909114247 500748773.7 507001271.7 498607982.4 562548144.9 702551410.2 681308855.6 384790087.1 161348485.2 110772449.7 623822385.9 503753873.2 518299454 188574884.9 651022887.9 183365519.3 544405254.2 935524502.9 411323825.9 291156337.6 476088072.9 298109133.6 436599968 480449872.3 478314157.1 481374834.5 479988463.4 476634586.3
Tranexamic acid 24913443.29 24450541.5 9924118.621 69952515.95 59650743.96 13108182.27 45536788.11 5484032.333 36659933.17 11508825.32 51426561.09 20473558.81 17422836.4 22248277.05 10930712.65 33152260.11 15896959.03 14472492.56 11801198.55 11721338.19 44399123.61 42155014.77 20958033.09 15358737 49531734.27 41693679.77 17217997.29 37227694.13 16030796.35 22297342.75 9772706.301 23900875.41 56712884.5 51212151.74 27476326.3 19200351.26 24284943.35 16418114.93 74020150.31 895129994 13509900.63 46625845.2 59479191.4 44728243 65594685.96 8814760.234 51566736.64 49963428.78 51006523.42 50608438.18 49643271.3
Valdecoxib 545677881.3 633924510 446712294.2 459987560.8 580545746.9 533502964.6 539838031.6 413269696 646463218.5 474392197.4 590275795 736129538.7 532322785.8 549353872.6 536350236.6 555348003.3 505336059.9 564977293.9 629197961.6 459980345.6 533027867.5 610159369 589052601.8 567953817.9 560538245.1 607725465.1 504000101.1 532442112.8 508526835.2 511264953.3 486419647.2 471176959.7 498923413.8 540330101.2 444210102.4 478115025.9 551161136.8 458141180.6 469621390.5 441088465.3 653071049.4 485994744.4 421907949.1 491538057.2 503340409.6 523377217.6 496082505.6 493767429.2 514734322.1 506972230.7 505465091.5
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name Polarity Formula Monoisotopic Mass RT [min] m/z HMDB accession CAS Number ChemSpider ID KEGG ID Pubchem ID mzCloud ID
(+/-)-CP 47,497-C8-Homolog Negative C22 H36 O2 332.27111 1.251 331.26384 Reference-4913
(±)9-HpODE Negative C18 H32 O4 312.22979 1.394 311.22251 HMDB0006940 4944227 C14827 6439847 Autoprocessed-8563
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid Negative C17 H20 O9 368.11215 8.471 367.10487 Autoprocessed-1738
(2R)-2,3-Dihydroxypropanoic acid (mzCloud ID 1) Negative C3 H6 O4 106.02644 6.862 105.01916 HMDB0031818 6000-40-4 732 C00258 752 Reference-394
(2R)-2,3-Dihydroxypropanoic acid (mzCloud ID 2) Negative C3 H6 O4 106.02644 10.489 105.01917 HMDB0031818 6000-40-4 732 C00258 752 Reference-394
?-Linolenic Acid Negative C18 H30 O2 278.22443 1.273 277.21716 HMDB0001388 463-40-1 4444437 C06427 5280934 Autoprocessed-8521
1,5-Anhydro-D-glucitol Negative C6 H12 O5 164.0683 6.525 163.06102 HMDB0002712 154-58-5 58485 C07326 64960 Reference-176
10-Hydroxydecanoic acid Negative C10 H20 O3 188.14102 1.324 187.13375 C02774 Reference-280
11(E)-Eicosenoic Acid Negative C20 H38 O2 310.28681 1.249 309.27953 HMDB0034296 2462-94-4 4445896 5282769 Autoprocessed-8505
11(Z),14(Z)-Eicosadienoic Acid Negative C20 H36 O2 308.27119 1.255 307.26392 HMDB0005060 2091-39-6 4944228 C16525 6439848 Autoprocessed-8495
13(S)-HOTrE Positive C18 H30 O3 294.21931 1.235 295.22658 HMDB0010203 8645139 C16316 10469728 Reference-9864
16-Hydroxyhexadecanoic acid Negative C16 H32 O3 272.235 1.256 271.22773 HMDB0006294 5414440 C18218 7058075 Reference-2551
1-Methylhistidine Positive C7 H11 N3 O2 169.08504 7.312 170.09232 HMDB0000479 368-16-1 58494 C01152 64969 Reference-125
1-Methylnicotinamide Positive C7 H8 N2 O 136.06367 13.322 137.07095 HMDB0000699 3106-60-3 444 C02918 457 Reference-138
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methyl-4H-chromen-4-one Positive C16 H12 O7 316.05733 9.305 317.0646 Autoprocessed-1470
2,3-Dihydroxybenzoic acid Negative C7 H6 O4 154.02641 3.122 153.01913 HMDB0029666 89-86-1 1446 C00196 1491 Reference-109
2,4-Dihydroxybenzoic acid Negative C7 H6 O4 154.02638 1.576 153.0191 HMDB0029666 89-86-1 1446 1491 Reference-156
2,5-Dihydroxybenzaldehyde Negative C7 H6 O3 138.03147 1.766 137.02419 HMDB0004062 1194-98-5 64111 C05585 70949 Reference-131
2,6-Di-tert-butyl-1,4-benzoquinone Positive C14 H20 O2 220.14622 1.245 221.1535 HMDB0013817 719-22-2 12336 12867 Reference-607
2/3-Hydroxybutyrate Negative C4 H8 O3 104.04721 2.806 103.03994 HMDB0000008 600-15-7 10792 C05984 11266 Reference-1486
20 β-Dihydroprednisolone Positive C21 H30 O5 362.20878 1.865 363.21605 Reference-1862
2-Hydroxyhippuric acid (mzCloud ID 1) Negative C9 H9 N O4 195.05297 2.773 194.0457 HMDB0000840 487-54-7 9835 C07588 10253 Reference-529
2-Hydroxyhippuric acid (mzCloud ID 2) Negative C9 H9 N O4 195.05289 3.842 194.04562 HMDB0000840 487-54-7 9835 C07588 10253 Reference-529
2-Oxindole Positive C8 H7 N O 133.05271 2.812 134.05999 HMDB0061918 59-48-3 C12312 321710 Reference-616
3-Indoxyl sulphate Negative C8 H7 N O4 S 213.00937 2.81 212.0021 HMDB0000682 487-94-5 9840 10258 Reference-1303
3-Methoxyphenylacetic acid Negative C9 H10 O3 166.06277 2.946 165.05549 HMDB0059969 1798-09-0 14948 15719 Reference-207
3-Methylhistidine Positive C7 H11 N3 O2 169.08501 7.551 170.09229 HMDB0000479 368-16-1 58494 C01152 64969 Reference-213
3-methylphenylacetic acid Negative C9 H10 O2 150.06783 1.79 149.06056 HMDB0002222 621-36-3 11623 12121
3-Methylxanthine Positive C6 H6 N4 O2 166.04907 3.304 167.05635 HMDB0001886 1076-22-8 63805 C16357 70639 Reference-217
3-Phosphoglyceric acid Negative C3 H7 O7 P 185.99271 10.959 184.98543 HMDB0000807 820-11-1 704 C00597 724 Reference-366
4-Hydroxyproline Positive C5 H9 N O3 131.05824 8.679 132.06551 HMDB0000725 51-35-4 5605 C01157 5810 Reference-347
4-Methylphenol Negative C7 H8 O 108.05739 1.567 107.05012 HMDB0001858 106-44-5 13839082 C01468 2879 Reference-3199
4-Pyridoxic acid Negative C8 H9 N O4 183.05295 1.648 182.04567 HMDB0000017 82-82-6 6467 C00847 6723 Reference-1
7-Methylguanine Positive C6 H7 N5 O 165.06503 4.648 166.0723 HMDB0000897 578-76-7 10883 C02242 11361 Reference-276
8Z,11Z,14Z-Eicosatrienoic acid Negative C20 H34 O2 306.25539 1.258 305.24812 HMDB0002925 1783-84-2 4444199 C03242 5280581 Reference-349
9-Methyluric acid Negative C6 H6 N4 O3 182.04381 5.176 181.03653 HMDB0001973 55441-71-9 97755 108714 Reference-279
Acetaminophen glucuronide Negative C14 H17 N O8 327.09508 6.968 326.0878 HMDB0010316 16110-10-4 75744 83944 Reference-292
Acetophenone Positive C8 H8 O 120.05747 7.827 121.06475 HMDB0033910 98-86-2 7132 C07113 7410 Reference-2744
Acetyl-β-methylcholine Positive C8 H17 N O2 159.12596 7.84 160.13324 HMDB0015654 55-92-5 1916 C07471 1993 Reference-1759
Adenosine monophosphate Negative C10 H14 N5 O7 P 347.0626 8.779 346.05532 HMDB0000045 61-19-8 5858 C00020 6083 Reference-252
Adenosine triphosphate Positive C10 H16 N5 O13 P3 506.99526 10.515 508.00254 HMDB0000538 56-65-5 5742 C00002 5957 Reference-330
ADP Positive C10 H15 N5 O10 P2 427.0291 9.825 428.03637 HMDB0001341 58-64-0 5800 C00008 6022 Reference-298
Anthranilic acid (mzCloud ID 1) Positive C7 H7 N O2 137.04765 4.527 138.05493 HMDB0001123 118-92-3 222 C00108 227 Reference-113
Anthranilic acid (mzCloud ID 2) Positive C7 H7 N O2 137.04761 6.567 138.05489 HMDB0001123 118-92-3 222 C00108 227 Reference-113
Arachidonic acid Negative C20 H32 O2 304.23982 1.26 303.23254 HMDB0001043 506-32-1 392692 C00219 444899 Reference-2742
Benzoylecgonine (mzCloud ID 1) Positive C16 H19 N O4 289.13094 2.795 290.13822 HMDB0041836 519-09-5 391300 C10847 442997 Reference-1001
Benzoylecgonine (mzCloud ID 2) Positive C16 H19 N O4 289.1311 1.928 290.13837 HMDB0041836 519-09-5 391300 C10847 442997 Reference-1001
Betaine Positive C5 H11 N O2 117.07883 6.053 118.08611 HMDB0000043 107-43-7 242 C00719 247 Reference-894
Bicyclo Prostaglandin E2 Negative C20 H30 O4 334.21409 1.884 333.20681 HMDB0060054 4446170 5283043 Autoprocessed-8543
Bilirubin (mzCloud ID 1) Negative C33 H36 N4 O6 584.26356 1.243 583.25628 HMDB0000054 635-65-4 4444055 C00486 5280352 Reference-334
Bilirubin (mzCloud ID 2) Negative C33 H36 N4 O6 584.26381 2.814 583.25653 HMDB0000054 635-65-4 4444055 C00486 5280352 Reference-334
Caffeine Positive C8 H10 N4 O2 194.08029 1.89 195.08757 HMDB0001847 58-08-2 2424 C07481 2519 Reference-338
Cholic acid (mzCloud ID 1) Negative C24 H40 O5 408.28725 2.793 407.27997 HMDB0000619 81-25-4 192176 C00695 221493 Reference-344
Cholic acid (mzCloud ID 2) Negative C24 H40 O5 408.28723 1.902 407.27996 HMDB0000619 81-25-4 192176 C00695 221493 Reference-344
Choline Positive C5 H13 N O 103.09962 11.587 104.1069 HMDB0000097 62-49-7 299 C00114 305 Reference-886
cis-Aconitic acid Negative C6 H6 O6 174.01625 11.032 173.00898 HMDB0000072 585-84-2 558863 C00417 643757 Reference-1525
Citric acid Negative C6 H8 O7 192.02679 11.463 191.01951 HMDB0000094 77-92-9 305 C00158 311 Reference-352
Citrulline Positive C6 H13 N3 O3 175.09565 9.611 176.10292 HMDB0000904 372-75-8 9367 C00327 9750 Reference-1240
Cotinine Positive C10 H12 N2 O 176.09489 1.9 177.10217 HMDB0001046 486-56-6 395 408 Reference-355
Creatine Positive C4 H9 N3 O2 131.06936 8.828 132.07664 HMDB0000064 57-00-1 566 C00300 586 Reference-357
Creatinine Positive C4 H7 N3 O 113.05879 4.299 114.06607 HMDB0000562 60-27-5 568 C00791 588 Reference-13
D-(-)-Lyxose Negative C5 H10 O5 150.05259 7.071 149.04531 C00476 Reference-3316
D-(-)-Quinic acid Negative C7 H12 O6 192.06319 7.407 191.05591 HMDB0003072 77-95-2 16498843 C00296 Reference-367
Decanoic acid Negative C10 H20 O2 172.14615 1.347 171.13887 HMDB0000511 334-48-5 2863 C01571 2969 Reference-2726
Decanoylcarnitine (mzCloud ID 1) Positive C17 H33 N O4 315.24053 2.798 316.2478 HMDB0000651 1492-27-9 8420677 10245190 Reference-882
Decanoylcarnitine (mzCloud ID 2) Positive C17 H33 N O4 315.24059 1.927 316.24787 HMDB0000651 1492-27-9 8420677 10245190 Reference-882
Deoxycholic Acid Negative C24 H40 O4 392.29241 1.655 391.28513 HMDB0000626 83-44-3 193196 C04483 222528 Autoprocessed-8527
D-Erythro-sphingosine 1-phosphate Positive C18 H38 N O5 P 379.24819 2.968 380.25546 HMDB0000277 26993-30-6 4446673 C06124 5283560 Reference-1213
D-Fructose Negative C6 H12 O6 180.06318 7.5 179.0559 HMDB0000660 53188-23-1 388775 C02336 439709
D-Glucose Negative C6 H12 O6 180.06316 8.726 179.05589 HMDB0000122 50-99-7 5589 C00031 5793 Reference-6210
DHAP/GAP Negative C3 H7 O6 P 169.9978 9.671 168.99052 HMDB0001473 57-04-5 648 C00111 668
DL-4-Hydroxyphenyllactic acid Negative C9 H10 O4 182.0577 3.694 181.05042 HMDB0000755 306-23-0 9010 C03672 9378 Reference-312
DL-Stachydrine Positive C7 H13 N O2 143.09458 5.382 144.10186 HMDB0004827 471-87-4 103115 C10172 115244 Reference-837
Docosahexaenoic Acid Negative C22 H32 O2 328.23983 1.248 327.23255 HMDB0002183 6217-54-5 393183 C06429 445580 Autoprocessed-8550
D-Saccharic acid (mzCloud ID 1) Negative C6 H10 O8 210.03731 10.654 209.03004 HMDB0029881 87-73-0 587 C00818 607 Reference-1498
D-Saccharic acid (mzCloud ID 2) Negative C6 H10 O8 210.03735 8.939 209.03008 HMDB0029881 87-73-0 587 C00818 607 Reference-1498
D-δ-Tocopherol Positive C27 H46 O2 402.34937 1.219 403.35665 HMDB0002902 119-13-1 83144 C14151 92094 Reference-1212
Ecgonine Positive C9 H15 N O3 185.10512 6.244 186.1124 HMDB0006548 481-37-8 391305 C10858 443003 Reference-2066
Ecgonine methyl ester Positive C10 H17 N O3 199.12072 4.153 200.128 HMDB0006406 7143-09-1 391939 C12448 443844 Reference-709
Fisetin Positive C15 H10 O6 286.04758 9.206 287.05485 C10041 Reference-6149
Glutaric acid Negative C5 H8 O4 132.04206 4.681 131.03479 HMDB0000661 110-94-1 723 C00489 743 Reference-1231
Glycerol 3-phosphate Negative C3 H9 O6 P 172.01347 9.519 171.0062 HMDB0000126 57-03-4 388308 C00093 439162
Glycerophospho-N-palmitoyl ethanolamine Negative C21 H44 N O7 P 453.28525 1.772 452.27797 Reference-2955
Glycine Positive C2 H5 N O2 75.03195 9.444 76.03923 HMDB0000123 56-40-6 730 C00037 750 Reference-2524
Glycocholic acid Negative C26 H43 N O6 465.30869 2.793 464.30141 HMDB0000138 475-31-0 24747221 C01921 23617285 Reference-429
Glycoursodeoxycholic acid Negative C26 H43 N O5 449.31385 1.613 448.30657 HMDB0000708 64480-66-6 19973534 12310288 Reference-1293
Guanidineacetic acid Positive C3 H7 N3 O2 117.05377 9.542 118.06104 HMDB0000128 352-97-6 743 C00581 763 Reference-434
Guvacoline (mzCloud ID 1) Positive C7 H11 N O2 141.07897 3.065 142.08624 C16821 Reference-6135
Guvacoline (mzCloud ID 2) Positive C7 H11 N O2 141.07899 5.13 142.08627 C16821 Reference-6135
Hexanoylcarnitine Positive C13 H25 N O4 259.17807 2.979 260.18535 HMDB0000705 6418-78-6 4932273 6426853 Reference-883
Hippuric acid (mzCloud ID 1) Negative C9 H9 N O3 179.05802 2.777 178.05074 HMDB0000714 495-69-2 451 C01586 464 Reference-439
Hippuric acid (mzCloud ID 2) Negative C9 H9 N O3 179.05806 1.929 178.05078 HMDB0000714 495-69-2 451 C01586 464 Reference-439
Hydroxyisocaproic acid Negative C6 H12 O3 132.07842 1.799 131.07114 HMDB0000746 13748-90-8 75520 C06103 83697 Reference-1203
Hypoxanthine Negative C5 H4 N4 O 136.03836 5.078 135.03109 HMDB0000157 68-94-0 768 C00262 790 Reference-441
Indole-3-acetic acid Negative C10 H9 N O2 175.06305 3.493 174.05577 HMDB0000197 87-51-4 780 C00954 802 Reference-445
Indole-3-lactic acid Negative C11 H11 N O3 205.07363 2.93 204.06636 HMDB0000671 1821-52-9 83867 C02043 92904 Reference-450
Indole-3-pyruvic acid Negative C11 H9 N O3 203.05807 2.811 202.0508 HMDB0060484 35656-49-6 C00331 Reference-448
Inosinic acid Positive C10 H13 N4 O8 P 348.04692 9.856 349.0542 HMDB0000175 131-99-7 8264 C00130 8582
Isoquinoline Positive C9 H7 N 129.05786 3.497 130.06513 HMDB0034244 119-65-3 8098 C06323 8405 Autoprocessed-4078
Isorhamnetin Negative C16 H12 O7 316.05732 9.306 315.05004 HMDB0002655 480-19-3 4444973 C10084 5281654 Reference-454
L(-)-Carnitine Positive C7 H15 N O3 161.10514 6.639 162.11241 HMDB0000062 541-15-1 2006614 C00318 2724480 Reference-1837
L-Acetylcarnitine Positive C9 H17 N O4 203.11564 6.086 204.12291 HMDB0000201 3040-38-8 21243783 C02571 1 Reference-879
L-Alanine Positive C3 H7 N O2 89.04763 8.807 90.05491 HMDB0000161 56-41-7 5735 C00041 5950 Reference-826
L-Arginine Positive C6 H14 N4 O2 174.11166 14.168 175.11894 HMDB0000517 74-79-3 6082 C00062 6322 Reference-408
L-Ascorbic acid 2-sulfate Negative C6 H8 O9 S 255.9887 13.124 254.98142 HMDB0060649 Reference-1310
L-Asparagine Positive C4 H8 N2 O3 132.05342 9.135 133.06069 HMDB0000168 70-47-3 6031 C00152 6267 Reference-326
L-Aspartic acid Negative C4 H7 N O4 133.03729 9.378 132.03001 HMDB0000191 56-84-8 5745 C00049 5960 Reference-462
Lauric acid Negative C12 H24 O2 200.17742 1.311 199.17014 HMDB0000638 143-07-7 3756 C02679 3893 Reference-3015
L-Carnitine Positive C7 H15 N O3 161.10504 7.757 162.11232 HMDB0000062 541-15-1 2006614 C00318 2724480 Reference-1837
L-Cysteine-S-sulfate Negative C3 H7 N O5 S2 200.97639 9.983 199.96911 HMDB0000731 1637-71-4 102939 C05824 115015 Reference-465
L-Cystine Negative C6 H12 N2 O4 S2 240.02365 9.764 239.01638 HMDB0000192 56-89-3 60997 C00491 67678 Reference-467
L-Ergothioneine Positive C9 H15 N3 O2 S 229.08831 8.766 230.09558 HMDB0003045 497-30-3 4508619 C05570 5351619 Reference-907
Leucylproline Positive C11 H20 N2 O3 228.14723 4.888 229.15451 HMDB0011175 3196828 44369311 Reference-468
L-Glutamic acid Negative C5 H9 N O4 147.05288 9.074 146.04561 HMDB0000148 56-86-0 30572 C00025 33032 Reference-470
L-Glutamine Positive C5 H10 N2 O3 146.06903 9.076 147.0763 HMDB0000641 56-85-9 5746 C00064 5961 Reference-1827
L-Glyceric acid Negative C3 H6 O4 106.02646 6.152 105.01919 HMDB0006372 28305-26-2 4885497 C00258 6326776 Reference-394
L-Histidine Positive C6 H9 N3 O2 155.06942 8.737 156.0767 HMDB0000177 71-00-1 6038 C00135 6274 Reference-473
L-Iditol Negative C6 H14 O6 182.07888 8.147 181.0716 HMDB0011632 488-45-9 4573729 C01507 5460044 Reference-2573
Linoleic acid Negative C18 H32 O2 280.24002 1.269 279.23274 HMDB0000673 60-33-3 4444105 C01595 5280450 Reference-2706
L-Isoleucine Positive C6 H13 N O2 131.09456 6.404 132.10184 HMDB0000172 73-32-5 6067 C00407 6306 Reference-2244
L-Kynurenine Positive C10 H12 N2 O3 208.08472 6.306 209.09199 HMDB0000684 2922-83-0 141580 C00328 161166 Reference-478
L-Lactic acid Negative C3 H6 O3 90.03156 3.49 89.02428 HMDB0000190 79-33-4 96860 C00186 107689 Reference-2582
L-Leucine Positive C6 H13 N O2 131.09454 6.068 132.10182 HMDB0000687 61-90-5 5880 C00123 6106 Reference-6
L-Lysine Positive C6 H14 N2 O2 146.10548 13.719 147.11276 HMDB0000182 56-87-1 5747 C00047 5962 Reference-3399
L-Methionine Positive C5 H11 N O2 S 149.05102 6.63 150.0583 HMDB0000696 63-68-3 5907 C00073 6137 Reference-486
L-Phenylalanine Positive C9 H11 N O2 165.0789 5.282 166.08617 HMDB0000159 63-91-2 5910 C00079 6140 Reference-8
L-Proline Positive C5 H9 N O2 115.06318 7.43 116.07046 HMDB0000162 147-85-3 128566 C00148 145742 Reference-1783
L-Serine Positive C3 H7 N O3 105.04254 9.443 106.04982 HMDB0000187 56-45-1 5736 C00065 5951 Reference-480
L-Threonic acid Negative C4 H8 O5 136.03704 10.302 135.02976 HMDB0062620 7306-96-9 C01620 5460407 Reference-1314
L-Threonine Positive C4 H9 N O3 119.05818 8.469 120.06545 HMDB0000167 72-19-5 6051 C00188 6288 Reference-1826
L-Tryptophan Positive C11 H12 N2 O2 204.08981 6.963 205.09708 HMDB0000929 73-22-3 6066 C00078 6305 Reference-1830
L-Tyrosine Positive C9 H11 N O3 181.07383 7.812 182.08111 HMDB0000158 60-18-4 5833 C00082 6057 Reference-2255
Luteolin Negative C15 H10 O6 286.04753 9.188 285.04026 HMDB0005800 491-70-3 4444102 C01514 5280445 Reference-1316
L-Valine Positive C5 H11 N O2 117.07884 7.252 118.08612 HMDB0000883 72-18-4 6050 C00183 6287 Reference-2570
Malic acid Negative C4 H6 O5 134.02137 10.164 133.01409 HMDB0000744 6915-15-7 510 C00711 525 Reference-1781
Mesalamine Positive C7 H7 N O3 153.04252 2.814 154.04979 HMDB0014389 89-57-6 3933 D00377 4075 Reference-1199
Methionine sulfoxide Positive C5 H11 N O3 S 165.04593 7.903 166.0532 HMDB0002005 62697-73-8 824 847 Reference-487
Methyl indole-3-acetate Negative C11 H11 N O2 189.07876 2.816 188.07149 HMDB0029738 1912-33-0 67279 C20635 74706 Reference-489
Methylimidazoleacetic acid Positive C6 H8 N2 O2 140.05855 3.989 141.06582 HMDB0002820 2625-49-2 68319 C05828 75810 Reference-491
Myristic acid Negative C14 H28 O2 228.20873 1.292 227.20145 HMDB0000806 544-63-8 10539 C06424 11005 Autoprocessed-8507
N-(2-hydroxyphenyl)acetamide Positive C8 H9 N O2 151.06327 6.964 152.07055 HMDB0061919 11972 Autoprocessed-2388
N6,N6,N6-Trimethyl-L-lysine Positive C9 H20 N2 O2 188.15243 12.424 189.15971 HMDB0001325 19253-88-4 389120 C03793 440120 Reference-909
N6-Acetyl-L-lysine (mzCloud ID 1) Positive C8 H16 N2 O3 188.11597 7.683 189.12324 HMDB0000206 692-04-6 83801 C02727 92832 Reference-501
N6-Acetyl-L-lysine (mzCloud ID 2) Positive C8 H16 N2 O3 188.11595 8.336 189.12322 HMDB0000206 692-04-6 83801 C02727 92832 Reference-501
N-Acetyl-5-aminosalicylic acid Positive C9 H9 N O4 195.053 7.792 196.06028 HMDB0060602 51-59-2 65512 Reference-504
N-Acetyl-L-alanine Negative C5 H9 N O3 131.05804 3.077 130.05076 HMDB0000766 97-69-8 79449 88064 Reference-1375
N-Acetyl-L-carnosine Positive C11 H16 N4 O4 268.1167 5.305 269.12398 HMDB0012881 56353-15-2 8396518 10221026 Reference-510
N-Acetyl-L-leucine Positive C8 H15 N O3 173.10512 6.543 174.1124 HMDB0011756 1188-21-2 64075 C02710 70912 Reference-512
N-Acetylneuraminic acid Positive C11 H19 N O9 309.1055 8.111 310.11278 HMDB0000230 131-48-6 392810 C19910 445063 Reference-1249
N-Acetylornithine Positive C7 H14 N2 O3 174.10041 8.082 175.10769 HMDB0003357 6205-08-9 388369 C00437 439232 Reference-513
Nicotinamide Positive C6 H6 N2 O 122.04792 2.797 123.0552 HMDB0001406 98-92-0 911 C00153 936 Reference-517
N-Phenylacetylglutamine (mzCloud ID 1) Positive C13 H16 N2 O4 264.11074 2.807 265.11801 HMDB0006344 28047-15-6 83292 C04148 92258 Reference-541
N-Phenylacetylglutamine (mzCloud ID 2) Positive C13 H16 N2 O4 264.11077 1.935 265.11805 HMDB0006344 28047-15-6 83292 C04148 92258 Reference-541
Oleoyl-L-α-lysophosphatidic acid Negative C21 H41 O7 P 436.25843 1.833 435.25116 HMDB0007855 4470776 C00416 5311263 Reference-1474
Ornithine Positive C5 H12 N2 O2 132.08985 12.961 133.09713 HMDB0000214 3184-13-2 6026 C00077 6262 Reference-531
Orotic acid Negative C5 H4 N2 O4 156.01694 4.465 155.00967 HMDB0000226 65-86-1 942 C00295 967 Reference-532
Oxoglutaric acid Negative C5 H6 O5 146.02134 9.848 145.01406 HMDB0000208 328-50-7 50 C00026 51 Reference-305
Palmitoleic Acid Negative C16 H30 O2 254.22446 1.28 253.21719 HMDB0003229 373-49-9 393216 C08362 445638 Autoprocessed-8569
Palmitoyl sphingomyelin Positive C39 H79 N2 O6 P 702.56705 1.64 703.57433 HMDB0061712 Reference-4865
Pantothenic acid Positive C9 H17 N O5 219.11059 3.198 220.11786 HMDB0000210 79-83-4 963 C00864 988 Reference-536
Paracetamol Negative C8 H9 N O2 151.06306 2.729 150.05578 HMDB0001859 103-90-2 1906 C06804 1983 Reference-291
Pentadecanoic Acid Negative C15 H30 O2 242.22436 1.285 241.21709 HMDB0000826 1002-84-2 13249 C16537 13849 Reference-3102
Phenyllactic acid Negative C9 H10 O3 166.06275 1.842 165.05547 HMDB0000779 828-01-3 3715 C01479 3848
Pipecolic acid Positive C6 H11 N O2 129.07896 7.221 130.08624 HMDB0000070 535-75-1 826 C00408 849 Reference-548
Piperine Positive C17 H19 N O3 285.13615 1.661 286.14343 HMDB0029377 94-62-2 553590 C03882 638024 Reference-969
Pregabalin Positive C8 H17 N O2 159.12593 4.652 160.1332 HMDB0014375 148553-50-8 4589156 D02716 5486971 Reference-2362
Propionylcarnitine Positive C10 H19 N O4 217.13129 4.831 218.13857 HMDB0000824 17298-37-2 96904 C03017 107738 Reference-884
Pyroglutamic acid Negative C5 H7 N O3 129.04243 4.608 128.03515 HMDB0000267 98-79-3 7127 C01879 7405 Reference-1831
Pyruvic acid Negative C3 H4 O3 88.01593 2.845 87.00865 HMDB0000243 127-17-3 1031 C00022 1060 Reference-1264
Quinolinic acid Negative C7 H5 N O4 167.02159 9.611 166.01431 HMDB0000232 89-00-9 1037 C03722 1066
Sarcosine Positive C3 H7 N O2 89.04765 8.315 90.05493 HMDB0000271 107-97-1 1057 C00213 1088
S-Methyl-L-cysteine-S-oxide Positive C4 H9 N O3 S 151.03029 7.052 152.03757 HMDB0029432 32726-14-0 74136 82142 Reference-6237
Sucrose Negative C12 H22 O11 342.11567 9.15 341.1084 HMDB0000258 57-50-1 5768 C00089 5988
Symmetric dimethylarginine Positive C8 H18 N4 O2 202.14296 12.136 203.15024 HMDB0003334 30344-00-4 147942 169148 Reference-835
Taurine Negative C2 H7 N O3 S 125.01442 8.613 124.00714 HMDB0000251 107-35-7 1091 C00245 1123 Reference-654
Testosterone sulfate Negative C19 H28 O5 S 368.16525 1.246 367.15798 HMDB0002833 651-45-6 106493 119207 Reference-7220
Tetradecanedioic acid Negative C14 H26 O4 258.18286 1.9 257.17558 HMDB0000872 821-38-5 12630 C11002 13185 Reference-1652
Theophylline (mzCloud ID 1) Negative C7 H8 N4 O2 180.06444 2.737 179.05716 HMDB0001889 58-55-9 2068 C07130 2153 Reference-2
Theophylline (mzCloud ID 2) Positive C7 H8 N4 O2 180.06458 5.4 181.07186 HMDB0001889 58-55-9 2068 C07130 2153 Reference-2
Tranexamic acid Positive C8 H15 N O2 157.11026 4.555 158.11754 HMDB0014447 1197-18-8 10482000 C12535 Reference-2095
trans-10-Heptadecenoic Acid Negative C17 H32 O2 268.23997 1.272 267.23269 Reference-9853
trans-3-Hydroxycotinine Positive C10 H12 N2 O2 192.08985 1.935 193.09713 HMDB0001390 34834-67-8 8395266 10219774 Reference-730
trans-Cinnamic acid Negative C9 H8 O2 148.05225 5.266 147.04497 HMDB0000930 140-10-3 392447 C00423 444539 Reference-1403
trans-Petroselinic acid Negative C18 H34 O2 282.25543 1.263 281.24815 HMDB0002080 593-39-5 4574391 C08363 5461010 Reference-9851
Trimethylamine N-oxide Positive C3 H9 N O 75.06833 5.392 76.07561 HMDB0000925 1184-78-7 1113 C01104 1145
Uric acid Negative C5 H4 N4 O3 168.02804 7.603 167.02076 HMDB0000289 69-93-2 1142 C00366 1175 Reference-753
Uridine Negative C9 H12 N2 O6 244.06923 4.814 243.06195 HMDB0000296 58-96-8 5807 C00299 6029 Reference-1408
Valdecoxib Positive C16 H14 N2 O3 S 314.07214 10.953 315.07942 HMDB0005033 181695-72-7 106796 D02709 119607 Reference-2037
Xanthine Negative C5 H4 N4 O2 152.03322 6.329 151.02595 HMDB0000292 69-89-6 1151 C00385 1188 Reference-781
δ-Ribono-1,4-lactone Negative C5 H8 O5 148.03698 8.941 147.02971 HMDB0001900 5336-08-3 99702 C02674 111064 Reference-371
METABOLITES_END
#END