#METABOLOMICS WORKBENCH Ghizal_20220316_203423 DATATRACK_ID:3128 STUDY_ID:ST002106 ANALYSIS_ID:AN003445 PROJECT_ID:PR001335
VERSION 1
CREATED_ON March 18, 2022, 8:01 am
#PROJECT
PR:PROJECT_TITLE Genetic and chemical validation of Plasmodium falciparum aminopeptidase PfA-M17
PR:PROJECT_TITLE as a drug target in the hemoglobin digestion pathway
PR:PROJECT_SUMMARY Plasmodium falciparum, the causative agent of malaria, continues to remain a
PR:PROJECT_SUMMARY global health threat since these parasites are now resistant to all anti-malaria
PR:PROJECT_SUMMARY drugs used throughout the world. Accordingly, drugs with novel modes of action
PR:PROJECT_SUMMARY are desperately required to combat malaria. P. falciparum parasites infect human
PR:PROJECT_SUMMARY red blood cells where they digest the hosts main protein constituent,
PR:PROJECT_SUMMARY hemoglobin. Leucine aminopeptidase PfA-M17 is one of several aminopeptidases
PR:PROJECT_SUMMARY that have been implicated in the last step of this digestive pathway. Here we
PR:PROJECT_SUMMARY utilize both reverse genetics and a compound specifically designed to inhibit
PR:PROJECT_SUMMARY the activity of PfA-M17 to show that PfA-M17 is essential for P. falciparum
PR:PROJECT_SUMMARY survival as it provides parasites with free amino acids for growth, many of
PR:PROJECT_SUMMARY which are highly likely to originate from hemoglobin. We further show that our
PR:PROJECT_SUMMARY inhibitor is on-target for PfA-M17 and has the ability to kill parasites at
PR:PROJECT_SUMMARY nanomolar concentrations. Thus, in contrast to other hemoglobin-degrading
PR:PROJECT_SUMMARY proteases that have overlapping redundant functions, we validate PfA-M17 as a
PR:PROJECT_SUMMARY potential novel drug target.
PR:INSTITUTE Monash University
PR:LAST_NAME Siddiqui
PR:FIRST_NAME Ghizal
PR:ADDRESS 381 Royal Parade, Parkville, Melbourne, Victoria, 3052, Australia
PR:EMAIL ghizal.siddiqui@monash.edu
PR:PHONE 99039282
#STUDY
ST:STUDY_TITLE Genetic and chemical validation of Plasmodium falciparum aminopeptidase PfA-M17
ST:STUDY_TITLE as a drug target in the hemoglobin digestion pathway (Part 1)
ST:STUDY_SUMMARY Plasmodium falciparum, the causative agent of malaria, continues to remain a
ST:STUDY_SUMMARY global health threat since these parasites are now resistant to all anti-malaria
ST:STUDY_SUMMARY drugs used throughout the world. Accordingly, drugs with novel modes of action
ST:STUDY_SUMMARY are desperately required to combat malaria. P. falciparum parasites infect human
ST:STUDY_SUMMARY red blood cells where they digest the hosts main protein constituent,
ST:STUDY_SUMMARY hemoglobin. Leucine aminopeptidase PfA-M17 is one of several aminopeptidases
ST:STUDY_SUMMARY that have been implicated in the last step of this digestive pathway. Here we
ST:STUDY_SUMMARY utilize both reverse genetics and a compound specifically designed to inhibit
ST:STUDY_SUMMARY the activity of PfA-M17 to show that PfA-M17 is essential for P. falciparum
ST:STUDY_SUMMARY survival as it provides parasites with free amino acids for growth, many of
ST:STUDY_SUMMARY which are highly likely to originate from hemoglobin. We further show that our
ST:STUDY_SUMMARY inhibitor is on-target for PfA-M17 and has the ability to kill parasites at
ST:STUDY_SUMMARY nanomolar concentrations. Thus, in contrast to other hemoglobin-degrading
ST:STUDY_SUMMARY proteases that have overlapping redundant functions, we validate PfA-M17 as a
ST:STUDY_SUMMARY potential novel drug target.
ST:INSTITUTE Monash University
ST:LAST_NAME Siddiqui
ST:FIRST_NAME Ghizal
ST:ADDRESS 381 Royal Parade, Parkville, Melbourne, Victoria, 3052, Australia
ST:EMAIL ghizal.siddiqui@monash.edu
ST:PHONE 99039282
#SUBJECT
SU:SUBJECT_TYPE Cultured cells
SU:SUBJECT_SPECIES Plasmodium falciparum
SU:TAXONOMY_ID 5833
#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 - P_2E7_1 cell_type:iRBC | treatment:PfAM17-HAglmS-1 RAW_FILE_NAME=P_2E7_1
SUBJECT_SAMPLE_FACTORS - P_2E7_2 cell_type:iRBC | treatment:PfAM17-HAglmS-2 RAW_FILE_NAME=P_2E7_2
SUBJECT_SAMPLE_FACTORS - P_2E7_3 cell_type:iRBC | treatment:PfAM17-HAglmS-3 RAW_FILE_NAME=P_2E7_3
SUBJECT_SAMPLE_FACTORS - P_2E7_gluc_1 cell_type:iRBC | treatment:PfAM17-HAglmS +Glucosamine -1 RAW_FILE_NAME=P_2E7_gluc_1
SUBJECT_SAMPLE_FACTORS - P_2E7_gluc_2 cell_type:iRBC | treatment:PfAM17-HAglmS +Glucosamine -2 RAW_FILE_NAME=P_2E7_gluc_2
SUBJECT_SAMPLE_FACTORS - P_2E7_gluc_3 cell_type:iRBC | treatment:PfAM17-HAglmS +Glucosamine -3 RAW_FILE_NAME=P_2E7_gluc_3
SUBJECT_SAMPLE_FACTORS - P_3D7_1 cell_type:iRBC | treatment:DMSO -1 RAW_FILE_NAME=P_3D7_1
SUBJECT_SAMPLE_FACTORS - P_3D7_2 cell_type:iRBC | treatment:DMSO -2 RAW_FILE_NAME=P_3D7_2
SUBJECT_SAMPLE_FACTORS - P_3D7_3 cell_type:iRBC | treatment:DMSO -3 RAW_FILE_NAME=P_3D7_3
SUBJECT_SAMPLE_FACTORS - P_3D7_gluc_1 cell_type:iRBC | treatment:3D7 + Glucosamine -1 RAW_FILE_NAME=P_3D7_gluc_1
SUBJECT_SAMPLE_FACTORS - P_3D7_gluc_2 cell_type:iRBC | treatment:3D7 + Glucosamine -2 RAW_FILE_NAME=P_3D7_gluc_2
SUBJECT_SAMPLE_FACTORS - P_3D7_gluc_3 cell_type:iRBC | treatment:3D7 + Glucosamine -3 RAW_FILE_NAME=P_3D7_gluc_3
SUBJECT_SAMPLE_FACTORS - P_3D7_MIPS2571_1 cell_type:iRBC | treatment:3D7 + Compound 3-1 RAW_FILE_NAME=P_3D7_MIPS2571_1
SUBJECT_SAMPLE_FACTORS - P_3D7_MIPS2571_2 cell_type:iRBC | treatment:3D7 + Compound 3-2 RAW_FILE_NAME=P_3D7_MIPS2571_2
SUBJECT_SAMPLE_FACTORS - P_3D7_MIPS2571_3 cell_type:iRBC | treatment:3D7 + Compound 3-3 RAW_FILE_NAME=P_3D7_MIPS2571_3
#COLLECTION
CO:COLLECTION_SUMMARY Heparin synchronized Pf3D7 and PfM17-HAglmS parasites were allowed to invade RBC
CO:COLLECTION_SUMMARY for 4 h and any remaining schizonts were lysed by sorbitol synchronization.
CO:COLLECTION_SUMMARY Parasite cultures were then treated for ~ 36 h with 2.5 mM GlcN or for 1 h with
CO:COLLECTION_SUMMARY 3 at 10x the EC50 (Pf3D7 only) or left untreated. Parasites were harvested at
CO:COLLECTION_SUMMARY developmentally similar timepoints by centrifugation at 900 g for 5 min and then
CO:COLLECTION_SUMMARY resuspended in 10 mL of chilled PBS. Parasite metabolism was quenched by cooling
CO:COLLECTION_SUMMARY samples to between 3-5°C in an ethanol-dry ice bath. The rest of the
CO:COLLECTION_SUMMARY preparation was performed at 4°C. Parasites were magnet purified on a VarioMACS
CO:COLLECTION_SUMMARY column and 3x107 parasites were used for downstream analysis. All samples were
CO:COLLECTION_SUMMARY centrifuged at 650 g for 3 min, the supernatant was removed, and the pellet
CO:COLLECTION_SUMMARY washed in 500 µL of ice-cold PBS. Samples were again centrifuged at 650 g for 3
CO:COLLECTION_SUMMARY min and pellets were resuspended in 150 µL of ice-cold extraction buffer (100%
CO:COLLECTION_SUMMARY methanol) and quickly resuspended. The samples were then incubated on a vortex
CO:COLLECTION_SUMMARY mixer for 1 h at 4°C before being centrifuged at 17,000 g for 10 min; from this
CO:COLLECTION_SUMMARY 100 µL of supernatant was collected and stored at -80°C until analysis. For
CO:COLLECTION_SUMMARY each sample, another 10 µL was collected and pooled, to serve as a quality
CO:COLLECTION_SUMMARY control (QC) sample.
CO:SAMPLE_TYPE Blood (whole)
#TREATMENT
TR:TREATMENT_SUMMARY Heparin synchronized Pf3D7 and PfM17-HAglmS parasites were allowed to invade RBC
TR:TREATMENT_SUMMARY for 4 h and any remaining schizonts were lysed by sorbitol synchronization.
TR:TREATMENT_SUMMARY Parasite cultures were then treated for ~ 36 h with 2.5 mM GlcN or for 1 h with
TR:TREATMENT_SUMMARY 3 at 10x the EC50 (Pf3D7 only) or left untreated. Parasites were harvested at
TR:TREATMENT_SUMMARY developmentally similar timepoints by centrifugation at 900 g for 5 min and then
TR:TREATMENT_SUMMARY resuspended in 10 mL of chilled PBS. Parasite metabolism was quenched by cooling
TR:TREATMENT_SUMMARY samples to between 3-5°C in an ethanol-dry ice bath. The rest of the
TR:TREATMENT_SUMMARY preparation was performed at 4°C. Parasites were magnet purified on a VarioMACS
TR:TREATMENT_SUMMARY column and 3x107 parasites were used for downstream analysis. All samples were
TR:TREATMENT_SUMMARY centrifuged at 650 g for 3 min, the supernatant was removed, and the pellet
TR:TREATMENT_SUMMARY washed in 500 µL of ice-cold PBS. Samples were again centrifuged at 650 g for 3
TR:TREATMENT_SUMMARY min and pellets were resuspended in 150 µL of ice-cold extraction buffer (100%
TR:TREATMENT_SUMMARY methanol) and quickly resuspended. The samples were then incubated on a vortex
TR:TREATMENT_SUMMARY mixer for 1 h at 4°C before being centrifuged at 17,000 g for 10 min; from this
TR:TREATMENT_SUMMARY 100 µL of supernatant was collected and stored at -80°C until analysis. For
TR:TREATMENT_SUMMARY each sample, another 10 µL was collected and pooled, to serve as a quality
TR:TREATMENT_SUMMARY control (QC) sample.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY Heparin synchronized Pf3D7 and PfM17-HAglmS parasites were allowed to invade RBC
SP:SAMPLEPREP_SUMMARY for 4 h and any remaining schizonts were lysed by sorbitol synchronization.
SP:SAMPLEPREP_SUMMARY Parasite cultures were then treated for ~ 36 h with 2.5 mM GlcN or for 1 h with
SP:SAMPLEPREP_SUMMARY 3 at 10x the EC50 (Pf3D7 only) or left untreated. Parasites were harvested at
SP:SAMPLEPREP_SUMMARY developmentally similar timepoints by centrifugation at 900 g for 5 min and then
SP:SAMPLEPREP_SUMMARY resuspended in 10 mL of chilled PBS. Parasite metabolism was quenched by cooling
SP:SAMPLEPREP_SUMMARY samples to between 3-5°C in an ethanol-dry ice bath. The rest of the
SP:SAMPLEPREP_SUMMARY preparation was performed at 4°C. Parasites were magnet purified on a VarioMACS
SP:SAMPLEPREP_SUMMARY column and 3x107 parasites were used for downstream analysis. All samples were
SP:SAMPLEPREP_SUMMARY centrifuged at 650 g for 3 min, the supernatant was removed, and the pellet
SP:SAMPLEPREP_SUMMARY washed in 500 µL of ice-cold PBS. Samples were again centrifuged at 650 g for 3
SP:SAMPLEPREP_SUMMARY min and pellets were resuspended in 150 µL of ice-cold extraction buffer (100%
SP:SAMPLEPREP_SUMMARY methanol) and quickly resuspended. The samples were then incubated on a vortex
SP:SAMPLEPREP_SUMMARY mixer for 1 h at 4°C before being centrifuged at 17,000 g for 10 min; from this
SP:SAMPLEPREP_SUMMARY 100 µL of supernatant was collected and stored at -80°C until analysis. For
SP:SAMPLEPREP_SUMMARY each sample, another 10 µL was collected and pooled, to serve as a quality
SP:SAMPLEPREP_SUMMARY control (QC) sample.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE HILIC
CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000
CH:COLUMN_NAME ZIC-pHILIC column equipped with a guard (5 μm, 4.6 × 150 mm,
CH:COLUMN_NAME SeQuant®, Merck)
#ANALYSIS
AN:ANALYSIS_TYPE MS
#MS
MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE Orbitrap
MS:MS_TYPE ESI
MS:ION_MODE NEGATIVE
MS:MS_COMMENTS Metabolite detection was performed using a high-resolution Q Exactive MS
MS:MS_COMMENTS (ThermoFisher) in both positive and negative ionisation modes. The PBQC sample
MS:MS_COMMENTS was run periodically throughout each LC-MS batch to monitor signal
MS:MS_COMMENTS reproducibility and support downstream metabolite identification. Extraction
MS:MS_COMMENTS solvent blank samples were also analysed to identify possible contaminating
MS:MS_COMMENTS chemical species. To aid in metabolite identification, approximately 250
MS:MS_COMMENTS authentic metabolite standards were analysed prior to each LC-MS batch and their
MS:MS_COMMENTS peaks and retention time manually checked using the ToxID software
MS:MS_COMMENTS (ThermoFisher). Metabolomics data were analysed using the IDEOM workflow (Creek
MS:MS_COMMENTS et al. 2012). Briefly, the IDEOM processing pipeline uses msconvert for
MS:MS_COMMENTS conversion of raw files to mzXML files and split polarity, XCMS to extract raw
MS:MS_COMMENTS peak intensities and mzMatch to align samples, filter noise, fill missing peaks
MS:MS_COMMENTS and annotate related peaks. Manual assessment of spiked internal standards,
MS:MS_COMMENTS total ion chromatograms and median peak heights ensured signal reproducibility
MS:MS_COMMENTS and allowed exclusion of outlier samples. LC MS peak heights representing
MS:MS_COMMENTS metabolite abundances were normalised by median peak height. High confidence
MS:MS_COMMENTS metabolite identification (MSI level 1) was made by matching accurate mass and
MS:MS_COMMENTS retention time to authentic metabolite standards. Putative identifications (MSI
MS:MS_COMMENTS level 2) for metabolites lacking standards were based on exact mass and
MS:MS_COMMENTS predicted retention times.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS relative intensity
MS_METABOLITE_DATA_START
Samples P_2E7_1 P_2E7_2 P_2E7_3 P_2E7_gluc_1 P_2E7_gluc_2 P_2E7_gluc_3 P_3D7_1 P_3D7_2 P_3D7_3 P_3D7_gluc_1 P_3D7_gluc_2 P_3D7_gluc_3 P_3D7_MIPS2571_1 P_3D7_MIPS2571_2 P_3D7_MIPS2571_3
Factors cell_type:iRBC | treatment:PfAM17-HAglmS-1 cell_type:iRBC | treatment:PfAM17-HAglmS-2 cell_type:iRBC | treatment:PfAM17-HAglmS-3 cell_type:iRBC | treatment:PfAM17-HAglmS +Glucosamine -1 cell_type:iRBC | treatment:PfAM17-HAglmS +Glucosamine -2 cell_type:iRBC | treatment:PfAM17-HAglmS +Glucosamine -3 cell_type:iRBC | treatment:DMSO -1 cell_type:iRBC | treatment:DMSO -2 cell_type:iRBC | treatment:DMSO -3 cell_type:iRBC | treatment:3D7 + Glucosamine -1 cell_type:iRBC | treatment:3D7 + Glucosamine -2 cell_type:iRBC | treatment:3D7 + Glucosamine -3 cell_type:iRBC | treatment:3D7 + Compound 3-1 cell_type:iRBC | treatment:3D7 + Compound 3-2 cell_type:iRBC | treatment:3D7 + Compound 3-3
5'-Oxoinosine 87501.92969 108038.8516 80878.11719 72917.33594 98102.71094 66183.52344 85544.70313 93005.60938 81801.875 71144.6875 69675.49219 60880.08203 114735.9531 108184.6094 137819.7188
Scytalone 96344.34375 89760.99219 110307.5625 108465.6172 111343.7344 116733.3047 118920.3438 111462.8438 116273.1406 79894.54688 157517.2344 90024.26563 110649.0625 119959.0391 115345.3594
Hydroxyphenylacetylglycine 426492.2813 435451.875 438401.25 284501.0625 479185.4375 324483.0625 309549.25 423918.0313 284923.875 471527.3438 420257.3438 332069.6563 361133.3125 300558.9688 457330.9375
N-(4-oxoglutaryl)-L-cysteinylglycine 0 0 0 93561.5 115155.2031 78673.88281 0 0 0 0 0 0 34129.30469 26626.29102 37331.55859
Orotidine 89497.85938 52037.60547 58792.16016 58334.48047 67413.57031 73312.57031 38102.50391 45165.09375 35083.52734 116895.5859 56818.66406 48980.54297 43662.59375 50393.75 62922.12891
Inosinic acid 573042.625 744881.75 510504.4375 525327.9375 601660.3125 542396.1875 835778.6875 602655.5625 515427.75 602572.5 545426.125 397809.0938 620867.1875 611178.9375 581763.75
Guanosine 3'-phosphate 208115.7344 342378.1563 280066.0313 164357.1563 198727.3281 153085 226613.2813 282905.4375 182490.25 89795.39063 150385.2344 151147.4063 348957.6875 337020.5625 321651.3438
glutathione sulfinate 82139.28906 82837.98438 79538.3125 49989.0625 52204.56641 65625.00781 59965.73047 78655.97656 65448.20313 118200.2656 54708.90625 64297.87891 63752.46875 63851.51172 66882.64844
ADP 267731.2813 354099.5938 248587.2031 402691.9375 426517.0313 330417.4375 337223.2188 367597.3125 267933.2188 253388.7656 314227.9688 285678.0938 405083.125 376049.5938 582719.875
Hydroxyprolyl-Proline 0 0 0 105415.2813 119899.4063 106221.2734 0 0 0 0 0 0 0 0 0
Glutamylglutamic acid 248565.4844 417680.75 173868.6719 9049708 13486132 5293607 110261.6484 142269.3906 35225.85156 149323.7656 107796.0703 62363.25 302433.25 248877.4688 620727.3125
Threoninyl-Histidine 44097 61033.85547 45018.32031 299224.7813 358973.125 289042.875 30963.33789 20870.98047 30976.9043 15421.98047 11579.53906 13223.28418 284522.9063 268156.3438 293237.4063
N2-gamma-Glutamylglutamine 28415.88672 42099.5 39438.73828 165955.8438 228809.7031 200543.0781 24415.44336 22461.98047 19106.125 7336.081543 13356.41504 14125.4668 109280.7656 116015.9141 129658.0625
Glutathione 3606760.25 4566547 3958443.5 2555150.5 2946171.5 2793549 3929480.75 3752113 3740458.5 7837483.5 2865177.25 2675577 3675783 3937024.5 5368467.5
beta-aspartyl-L-leucine 68491.47656 122439.25 106315.4766 514390.7813 694032.875 458288.9688 87639.3125 82365.11719 75574.75 48063.85938 46322.69531 59815.76953 659189.8125 636655.1875 617890.1875
2-Exo-hydroxy-1,8-cineole 103833.5078 106803.8203 187541.0781 85541.11719 124882.6563 97334.85156 146067.3281 128091.9844 188661.8594 63844.46875 132208.9688 177284.7813 109706.6016 129286.4063 168751.6719
Isoleucyl-Asparagine 164058.875 343892.3438 264436.1875 1082171.375 1449920.875 1136454.375 171419.9688 204261.5938 163460.6094 92021.32031 103960.75 113089.7656 1010574.563 1111997.875 1138662.125
Gamma glutamyl ornithine 28926.88867 42073.59766 44730.69922 79513.22656 104057.5781 84241.34375 27482.18945 33685.22266 25127.17578 18459.31641 25799.32813 23869.29883 27798.09375 33014.00391 40330.84375
Valyl-Valine 37653.16406 164831.4063 110284.875 1446871.375 1623408.5 1433076.75 33602.06641 0 124708.4375 0 0 0 1157051 1316237.375 1268976.125
Methionyl-Valine 0 0 0 256974.4688 253557.25 242626.2656 0 0 0 0 0 0 72642.58594 44036.125 106078.7188
Isoleucyl-Threonine 782052.3125 1375762.125 975091.3125 1672530.375 2122893 1378613.375 894401.125 969046.1875 818381.0625 480387.8125 377758.125 532039.4375 3780633.25 3207389 3173967.25
Lysyl-Asparagine 68707.14844 138158.3281 95258.00781 27398.0293 37962.65234 22616.7832 116098.9453 79118.3125 121833.1953 52889.42578 54093.17969 63920.06641 288984.9375 259415.9063 257674.5625
Capric acid 695089.9375 672466.5 637206.5625 461150.5938 603307.5625 589104.625 911536.5625 1075309.5 775050.5625 383565.0625 984343.5625 1261705.5 873709.1875 1071667.625 929165.9375
Lysyl-Threonine 69884.6875 113674.9297 76636.41406 170605.3594 212274.6563 166256.5625 76977.32031 69207.57813 79490.74219 38676.98047 45332.73047 44571.19922 405167.0313 403465.0625 462888.5
Tryptophan 187491.0469 72868.95313 132815.125 200785.4375 190569.3125 165244.4531 152266.8906 213829.9219 228559.2031 220600.7969 176907.6094 194691.1406 172911.0156 175659.4531 193019.2031
2-{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acid 247476.2188 220358.7344 191216.8594 157791.9219 175850.1094 181351.1719 193644.9375 240570.7813 155450.1719 219478.4063 189712.5469 174619.5 167532.7031 163794.5313 177970.9063
Phenylalanyl-Glycine 0 141212.9531 219952.7188 2085216.125 2561941.5 2026264.625 200426.25 122024.1406 114634.5234 0 0 0 768253.3125 629577.5625 811788.75
Genipinic acid 63717.60938 129079.4531 116065.4375 0 63837.95703 271884.3125 43252.08984 437952.0313 267361.9375 705866.3125 214084.8125 146494.2031 169645.75 130227.6328 50148.75
2-amino-3-(4-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid 195308.9844 217255.5938 209751.4688 150735.5938 155355.8594 169260.5156 152492.2031 156888.125 176089.7656 241490.625 151847.6094 170521.5781 153271.7656 258128.3438 107736.5313
nicotinate beta-D-ribonucleotide 133938.9375 167165.1094 146132.0313 183981.9219 224489.2969 184077.3125 118000.875 141712.8125 101110.3672 122925.0703 131857.25 110410.4219 125766.2422 155055.6406 128074.9453
Prolyl-Histidine 90390.27344 162037.2656 146026.4375 263308.4375 314946 267256.3438 72650.58594 82347.50781 68826.03125 32746.64258 46021.41016 49251.67188 474416.8125 451630.75 514606.4063
2,7-Anhydro-alpha-N-acetylneuraminic acid 108468.0156 119085.0781 111096.4531 84195.75781 92443.17969 83795.86719 100080.9922 106291.8672 98784.09375 139727.125 87280.29688 86011.96094 99541.55469 107502.1953 107613.9688
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide 12768.83887 35105.36328 42078.97266 80482.14063 107921.2578 91545.35156 0 18240.51563 0 13863.02539 21843.55664 19935.30664 12887.33691 15563.9502 11892.82715
Valyl-Histidine 193405.8906 290275.1563 247440.125 1303131.375 1512446.25 1291996.125 174071.3594 192872.1563 140354.2969 77047.97656 93401.20313 103961.6328 1643718.75 1603789.375 1793890.875
Glu/Ala/Ser 89239.28125 116578.0234 95348.00781 64792.90625 77429.78125 68053.71094 75932.5 85219.17969 78400.3125 66334.5625 85994.52344 66551.95313 83988.42188 96256.85156 104298.0234
Isoleucylproline 578921.8125 531460.8125 518530.7813 434516.375 382890.6563 284769.0313 438553.7188 496111.6875 431910.4375 243204.375 265809.5 239975.6875 1395734.25 1285703 1026672.375
gamma-Glutamylisoleucine 145099.0625 146751.875 137306.5781 470683.8438 560873.75 451251 142516.2656 148252.3438 100271.4453 110032.0234 103692.875 83701.32031 484193.9375 519615.2188 371903.9063
CMP-2-aminoethylphosphonate 59798.58984 77365.125 70651.89844 56414.69531 72787.21875 70922.26563 44732.28125 53512.19141 42970.32031 62821.64063 54900.73438 44633.54297 59713.36719 62587.53125 63713.16406
CDP-Ethanolamine 328196.5938 552341.8125 401846.0625 190279.5469 234231.0625 192769.4063 317568.0938 382155.25 371099.4688 245844.5938 329264.1563 299802.7188 369215.4063 399850.4063 442357.6875
xi-gamma-Undecalactone 259741.5156 136395.1719 466376.1875 161727.2188 104107.6641 179325.9375 66139.67969 356098.5313 556841.4375 160110.0625 342602.3125 316691.2813 404247.2188 335674.5 395368.875
Met/Cys/Cys 361682.5 356471.5 337921.6563 186555.6563 229720.8438 267411.9688 313587.3125 359422.375 295124.8438 607546.75 278591.3438 277374.0938 279328.75 303076.7188 258821.4688
Thr/Thr/Ser 23702.41797 35363.80078 30581.20117 106161.6328 174188.5313 84341.02344 5746.225098 6526.362305 6135.373535 0 5487.299316 4778.98877 48725.17578 54731.33203 62642.30469
Isoleucyl-Valine 166489.1719 314891.875 255884.375 1764015.625 2242651.25 1661154.75 202303.5156 227394.7188 182094.9375 116341.8516 124677.875 91922.94531 1147203.75 1219892 1190835.75
Undecanoic acid 217212.5781 158839.7656 235376.8906 115121.6797 144846.4844 146526.1875 261978.875 249906.6406 294996.2813 64285.94531 263004.4688 343735.1875 261688.0781 267114.0938 304962.9063
Lysyl-Valine 421122.2813 544427.75 474303.4375 1170501.5 1545736.75 900900.625 315053.8125 294282.3125 231645.2969 140258.3125 169967.5938 180793.4063 2285810.25 2162717 2158927
2,6-Dioxo-6-phenylhexanoate 106156.0781 139545.7969 132675.2031 81720.95313 116385.5156 96143.44531 110276.7656 121866.9063 128476.3906 96412.78125 97739.96094 88978.59375 154311.6406 143654.0313 175014.2031
Quinalphos 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
N-D-Glucosylarylamine 114743.125 84852.99219 95953.19531 100513.2266 132684.4219 113421.2969 90901.76563 98397.09375 107460.7344 120315.5859 123781.1328 73907.34375 75924.72656 93834.22656 96151.32813
Secobarbital 497748.6563 471351.9375 446833.7188 446998.5313 435743.0625 501326.9063 430931.6563 442169.9688 500290.3125 338337.8125 270922.5 273185.6875 449989.6875 440295 491067.625
Asp/Pro/Ser 57520.85547 74093.29688 72561.39063 353617.5313 468694.3125 297928.625 9016.063477 21341.01758 10312.79297 7306.22998 17668.28711 9748.177734 49830.61328 52889.26172 59060.84766
Isoleucyl-Lysine 102616.6484 210439.4531 167707.2188 31804.7832 42937.24609 28145.07422 157418.9531 116316.8672 169610.2344 69380.39844 68129.45313 102829.5156 443283.9375 406492.8438 497647.625
sodium dodecyl sulfate 2303910.5 3409806 1736689.125 1105719.375 1668374.75 1780166.5 1180076.625 5838650.5 2648086.5 1541473.5 3824164 1943675.875 1524116 2174909 2336245.5
Tryptophyl-Glycine 0 0 0 81713.79688 105384.9063 77221.88281 0 0 0 0 0 0 18895.29688 22510.92188 38139.19141
Phenylalanyl-Aspartate 58215.37109 103096.5391 70115.55469 458834.2813 601576.1875 393011.7813 71926.69531 63678.0625 57029.50391 33145.46875 32618.60742 40333.14063 684253.6875 633955.5625 551743.625
4-Nitrophenyl-3-ketovalidamine 35704.19141 55923.12891 38487.76172 25903.55664 34347.74219 21902.20313 44260.00391 36687.22266 45357.30859 26272.9043 22180.61328 25235.66602 111832.2891 105284.3281 139947.8906
Phenylalanyl-Threonine 0 159692.4219 189002.4688 4082976.5 5471722 3846752 0 0 0 0 0 0 1026967.313 922774.75 897276.75
Threoninyl-Tyrosine 0 21091.36328 0 88370.1875 108036.7188 86731.21875 0 0 0 0 0 0 39773.84375 46258.69531 49376.14063
Vomifoliol 131258.25 146218.3125 145225.3438 35265.76172 100968.5781 47852.48438 70458.67969 64898.59375 93271.35156 132818.2969 143034 150471.8438 70364.75781 113815.4219 207551.2969
avenolide 168150.7031 202935.1406 200515.2344 109465.7344 232751.6875 239949.7969 676237.8125 396880.9375 178058.6875 120583.875 495433.1563 528826.3125 210974.5938 369927.5938 467197.3125
Glu/Ala/Glu 87922.48438 132877.5781 109689.8438 938508.5625 1164202.125 848686.375 84054.34375 89932.41406 59047.65234 43501.13672 65870.65625 66420.92188 216862.2188 235205.4688 293382.0938
Ala/Ala/Ala/Asp 0 16268.46875 12161.5498 700552.5 883621.6875 682950.3125 0 0 0 0 0 0 131850.375 134940.8281 206501.6406
Fenamiphos 21134.54102 50709.96094 20445.2793 118490.8438 179401.5313 88825.77344 0 8230.063477 0 0 7358.188477 0 20653.36133 21935.16406 67678.07031
Glu/Ser/Val 69622.6875 82903.41406 89094.64844 555649.4375 728108.6875 585163.8125 61180.13672 77033.40625 38716.12109 36770.54297 51863.44141 41993.58594 105992.0469 130965.5938 143669.6563
Isotridecenoic acid 149383.4219 53275.39453 219438.0781 40223.05469 0 111690.8516 0 210640.9688 346033.9688 0 185296.8125 154204.7656 168321.9688 148353.3438 220136.3125
N-Undecanoylglycine 218311.4688 149419.4375 127108.3281 181941.6406 155773.2188 228386.7031 218707.4063 222441.4531 188772.1094 295005.4063 127510.25 129446.0469 257003.25 139330.1563 184658.5781
FA methyl(12:0) dodecanoic acid 193443.125 181436.2031 214251.1406 118578.2109 159629.7656 207999.25 389990.875 271005.125 263421.3125 179913.9688 258674.8906 167872.1875 199976.25 141401.0469 364983.2813
N-lactoyl-Tryptophan 0 0 0 304560.4688 400721.8438 289048.5938 0 0 0 0 0 0 43818.72656 56144.35156 62779.55859
gamma-Glutamyltyrosine 63507.60547 101306.7969 57038.03125 85966.33594 103737.0781 77075.41406 80519.64063 45097.42188 71858.83594 30689.79688 30717.98438 27743.58984 239300.5 194061.25 446292.1563
Valyl-Tyrosine 106843.8438 242362.6875 214201.7813 198208.9375 260449.4063 110042.3281 169786.8438 0 138437.3906 0 0 0 918941.5625 845369.25 728474.1875
Dide-O-methylsimmondsin 102335.0391 17314.74414 0 76929.96094 57726.5625 0 86837.40625 133701.375 0 71122.09375 64270.28125 0 66588.875 155471.6094 0
Rishitin 741756.125 863702.875 791215.0625 576639.5 491362.0625 639159.6875 1626247 1239243.625 649945.875 619098.5625 1942113 2550251.75 857282.75 1657031.125 1897269
Ile/Asp/Asp 36737.35156 48823.95313 41973.5 370399.125 453155.0313 355186.9688 15377.56152 25368.30469 8491.885742 12758.38379 16930.0625 19862.04297 125837.6563 139552.4219 179545.2656
Myristic acid 2012277.125 1672398.75 1391926 1337440.5 1544888.875 2124936.25 2267562.25 2879218.75 1567528.375 2034779 2075016.25 1560726.375 1772682.25 1939295.875 1488568.75
ancymidol 127868 101835.2422 109029.4219 88845 116907.2109 130201.8359 125948.5313 145964.9531 100036.6875 138279.0156 149502.8594 126947.5313 112849.6719 122737.2578 113067.4922
Tryptophyl-Asparagine 0 34176.69141 16905.98633 64442.13281 105484.1797 71081.26563 0 0 0 0 0 0 67907.92969 70278.72656 86852.34375
1-O-Cinnamoyl-beta-D-glucose 243478.7656 260163.875 192092.9375 144757.5781 253958.625 248058.3281 247929.9688 252954.7188 195138.5156 206903.8281 414497.75 364240.0625 305046.0938 301115.2813 201446.3594
Cyclic ADP-ribose 665133.0625 932929.875 684834.4375 758979.5625 952899.25 577878.0625 681598.75 765917.5625 491828.375 637769.5625 640002.4375 505387.7188 779227.375 726954.5 762739.25
Uridine diphosphate glucose 150978 207298.8438 150341.2188 189283.75 222747.3438 162576.5469 164246.25 207900.7344 128949.9297 110754.8516 141078.2188 119326.7266 197911.5781 192624.5938 230914.3906
Glu/Met/Met 0 5363.658691 0 34884.625 37713.85938 51028.28516 0 0 0 0 0 0 7429.598633 6709.242676 19663.54102
FA methyl(14:0) 736767.6875 641780.375 506615.5625 454378.9688 598898.125 703939.625 786415.0625 1165268.5 650982.4375 860092.0625 953804.4375 556107.9375 662339.25 590504.1875 719432.3125
Bay-K-8644 0 0 0 70747.39844 114293.7656 98210.10156 0 0 0 188167.2188 46296.32813 32856.45703 0 0 0
Lysergic acid 415024.25 440654.3125 365560.5313 384845 506090.5313 542319.8125 565526.375 531298 323435.1875 479780.75 922471.8125 488366.1563 605324.3125 506819.3125 253522.5625
2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole 20276.16602 24215.0957 26780.61328 96129.0625 118918.8125 83902.65625 10568.59473 12691.04004 0 0 0 0 112548.8047 118223.5625 114649.9375
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid 13994.66113 20783.08203 17320.24023 75586.74219 112485 72208.1875 0 0 0 0 0 0 100117.25 107216.4531 125662.0469
Pilosine 1222682 174259 0 461999.75 563457.375 0 595515.1875 1420316.125 0 716923.25 572311.375 0 542173.4375 1385452.5 0
Prehumulinic acid 223460.4531 156347.6719 166606.2031 27155.01758 0 0 426835.4688 61791.00391 240955.2656 584897.75 53568.33984 289091.1875 89798.47656 110426.3438 416117.625
Asn/Gly/Pro/Pro 73601.38281 107583.375 134951.0781 564964.1875 754060.375 659591.9375 66363.14063 95717.58594 45928.46094 43342.03125 50857.375 40683.49219 99419.64063 94527.44531 131663.4063
2-(4-sulfophenyl)decane 1118731.5 1191679.375 1284348 605812.25 1173037.125 798999.0625 554705.0625 2256670.25 836760.875 1397709.25 1946448 1046966.688 1168012 1214372.25 1441508
dihydroxy-15-oxo-2,3,4,5-tetranor-prostan-1,20-dioic acid 91974.625 76631.01563 93329.17188 27267.02539 0 0 149814.875 34119.76563 121571.9063 144916.8438 102835.0547 150711.7969 0 43635.23047 193645.625
Ala/Leu/Thr/Ala 149222.5938 159157.375 130321.1406 74108.5625 132563.7188 81937.02344 150005.8281 157164.8906 111783.5781 164289.8281 93514.19531 94040.45313 131325.3281 138003.9688 133386.8906
Hypogeic acid 430723.25 399605.2188 449504.7813 268332.0625 327971.3438 373086.5938 787271.6875 967236.9375 454682.2188 931418.1875 678395.8125 380626.5 315927.9375 339115.7188 545128.375
FA oxo(16:0) 195326.6719 124333.7188 110572.9141 106009.0313 145568.625 121376.3594 157624.5938 149677.2813 117598.2734 171955.25 128182.0859 106049.3594 119355.1797 158376.4219 111819.1016
Palmitic acid 29960820 27755086 21403814 23240532 31051782 30868068 19128008 47425912 27892124 30863398 34835196 25085910 27737508 29429766 23981666
2-Hydroxyhexadecanoic acid 411833.125 283408.8125 187011.8594 201391.8438 269487.6563 191460.8125 250873.8594 249383.1875 225870.4844 405395.8125 273571.9063 179644.6719 179765.9844 200131.6406 184372.4375
Phytuberin 7947253.5 8812762 8621963 5161863.5 4918186 5580741.5 19377346 13566277 6284103.5 7866572 21394756 29635920 9341153 19919948 22687470
Botrydial 518021.9688 347578.4688 604697.9375 311171.2813 285650.4688 275032.5313 916769.875 424289.0938 638779.25 936573.75 409367.2188 966619.5625 368935.1875 459551.9375 1485352.5
Uridine diphosphate-N-acetylglucosamine 108270.1953 147530.7969 108552.1953 1202980.25 1398784.875 1107963.375 100743.7969 115033.1875 78093.24219 762232.1875 993736.5625 831331.8125 120076.9766 126595.2188 133417.8438
Asp/Val/Pro/Ser 351631.9063 508768.6875 442594.6875 378829.1563 472400.0938 358068.9375 379263.25 416041.5938 364405.3438 279527.875 313017.0938 293436.1875 404501.9375 384511.875 404190.5938
N-Undecylbenzenesulfonic acid 4293846 4799400.5 4843274.5 2394176 5022331 3030495 1845781 7734888.5 2838054 4062312.75 6193046 3728022.25 4610158.5 4143504.5 5292936
FA methyl(16:1) 202974.8125 138225.8281 138930.4375 101355.5625 126379.1172 122958.1953 194382.7969 256857.1719 133715.2969 235049.25 219885.8906 119876.8359 120984.4531 131041.0859 145666.8594
Heptadecanoic acid 1067932.5 1087904.25 930587.8125 713795.625 851004.5625 1004414.938 795291.25 1301103.5 878384.5 1029613.125 1043007.188 1122940 1035308.938 1109346.625 1164547.125
Melanin 192296.375 290234.9063 202447.3125 195273.5156 260388.7969 186087.8281 187582.9531 220214.1719 187946.4844 203582.8281 211602.5625 173818.8438 182684.4844 208708.9844 228831.3906
Ala/Glu/Gln/Glu 7434.365723 21681.85352 20135.92383 93211.55469 108950.4609 89244.04688 0 0 0 0 0 0 82000.28906 77834.34375 94046.57031
Alvaradoic acid 320013.5313 362283.25 279373.4375 266386.6563 266905.8438 255111.3906 337073.9375 355604.8438 292566.7813 283782.5938 255266.2344 224828.5 256736.9531 274048.5313 326895.4375
2-Dodecylbenzenesulfonic acid 4721708.5 5169237.5 4715431.5 2787380.75 5113314 3748627 1890214.875 8156813.5 3471541.5 5276541 6830234 4116779 5207252.5 4346922 4866507.5
octadecadienoic acid 267511.4688 255409.9063 259945.125 299584.6875 271540.4063 279038.8125 283381.3125 282615.9063 308437.6875 308690.0313 316708.5313 273176.5313 271106.7188 283366.1563 263444.8438
Oleic acid 3823811.75 4761712.5 3799685.25 1264757 4432131.5 1286095.375 4783312 5101479 3824346.75 4454524 4134023.5 3023185.75 3403047.25 3761885 3471002.25
3-Oxooctadecanoic acid 395683.0625 237832.3125 258712.1875 212368.7188 299423.9375 207488.7188 228825.4063 331316.0938 285935.5313 323805.8438 294316.7813 300406.5313 251167.1094 245145.0313 238204.3594
Stearic acid 19822036 21838288 17727396 16608646 20649536 23151796 14879485 34141880 20956208 22999500 24164380 19664856 23339132 23084004 19116008
2-Hydroxystearic acid 556421.625 326593.6563 235781.6094 213439.8281 303198.6563 219278.5938 310791.625 235227.5938 196094.2656 463090.8438 323819.6563 211233.8438 208642.3594 202679.1875 268416.4375
Sphinganine 1-phosphate 189810.7031 181491.7969 203485.8125 202343.5938 277094.8438 313473.0313 138709.9219 139810.5156 104246.75 233581.5938 211064.2813 187931.2031 120326.6016 123806.1328 126015.2813
Phenolsulfonphthalein 13071507 12325814 11719750 10493999 14105594 11969927 10076231 11759141 9629348 15571949 9899966 7355026 11946892 10938353 9455607
Antirhine 202464.2969 272271.5938 259095.9688 133467.1563 121519 126538.8906 426207.2188 283835.4688 164467.5469 167866 526718.375 668564.625 236882 424015.4375 488991.2813
Ala/Ala/Asp/Tyr 66615.67188 106598.5547 93541.98438 92172.28906 89197.33594 67172.88281 70712.98438 83718.41406 59047.23438 49203.70313 46923.01953 44642.59375 99077.96875 94867.5 93407.0625
Thr/Trp/Pro 19441.5625 32394.53711 19639.77734 417780.5938 501522.625 370845.625 0 0 0 0 0 0 223276.6719 215025.375 279297.625
Retinyl ester 169287.8438 210590.4531 223387.2344 145356.875 352294.3438 161807.75 213055.6563 192656.6406 163638.8594 175557.3594 149796.4531 155631.7188 164116.3438 205513.1406 162964.6563
Oxidized glutathione 1279827.5 1114819.375 781804.875 517533.4375 648310.5625 561367.125 569053.9375 948252.25 401875.1563 628853.375 960793.3125 617950.875 762833.4375 662581.1875 930815.8125
6,10,14,18-eicosatetraenoic acid 450307.2813 626620.0625 528765.3125 333158.1875 469215.8125 367592.4375 598001.6875 505373.2813 389653.5938 518394.75 378005.9063 313125.4688 475416.875 469564.75 435877
Eicosatrienoic acid 178427.8438 235744.5469 220237.0156 192725.625 260902.7031 204107.5781 263352.4063 222526.4844 196743.8438 250055.3125 197763.1563 138379.3438 171906.3906 194211.7344 175876.9844
Arachidic acid 311781.5625 382897.4063 347951.5625 336411.9063 363856.6875 428268.375 319657.625 476703.9063 372490.6875 387557.8125 408612.9063 401406.2813 389923.8438 338160.1563 308669.625
Nicotinic acid adenine dinucleotide 86241.57031 125836.7656 73080.33594 94132.26563 94273.40625 78091.03906 109514.4141 108385.4375 102130.3047 110403.3516 100157.2891 87821.86719 112610.6875 108614.7813 123788.7813
Fenugreekine 2730404 3696600.5 2955445 3029339.5 3867880.75 2641401.75 2629318.5 3008918 2302626.75 2589945.25 2584404.5 2361765 3066949.75 3114632.5 3241053.75
NADP 87982.21094 125677.0469 82637.8125 86715.63281 115290.0781 76470.86719 101295.9609 115691.3516 85519.71094 67928.53906 93679.97656 87595.57813 124536.7422 103768.2969 148580.6094
Pro/Pro/Ser/Thr/Thr 67233.84375 91645.14844 73325.45313 106069.6328 170910.875 108600.7734 47921.18359 49760.19531 26064.93945 20948.83594 26325.28711 28017.67969 205454.7188 171977.5625 212440.1406
Ala/Ile/Ile/Lys 2306040.25 2801425.75 2104195.25 2470671.75 2468279 2224348 2517420.75 2231030.5 1762861.875 2373083.25 1888272.375 1492703.5 2531592.25 2380190 2401491.75
sn-glycero-3-phospho-N-(palmitoyl)ethanolamine 171161.6563 207664.0313 187557.7656 74818.89844 99978.24219 81239.73438 217258.0625 157591.375 176905.6406 155951.2031 166177.8438 144393.7031 149093.125 190916.9375 213809.8594
Eupatocunin 603822.9375 570355.4375 506499.75 430358.8438 680043.375 719428.75 645046.25 760531.3125 407996.2813 662656.8125 1122877 670940.375 776174.75 532803.1875 299355.3438
Docosapentaenoic acid (22n-6) 300020.4375 424105.0313 309601.1563 204880.1563 231900.4063 218903.8438 461784.4063 438952.4063 301286.125 365782.5 256371.375 236998.3281 305407.4375 318753.375 313177.6875
Grayanotoxin I 206018.1563 209088.0781 179825 129907.2266 0 0 421095.25 153825.875 439425.1875 472742.8438 265448.875 438117.5938 64829.69141 210213.9063 764153.4375
1-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) 344996.875 325015.375 266136.5313 46587.51172 124829.4688 96792.0625 393311.2813 339032.5313 348383.875 261927.6094 263351.0938 186799.5938 348611.2188 202167.7344 325692.5
Sulfinpyrazone sulfide 105638.5078 142006.4688 92484.32031 64868.10156 74446.61719 54812.71484 158339.8906 114262.0625 119908.9922 104537.8047 104801.2188 88116.08594 153063.7188 127494.8906 137306.9688
Aliarin 4'-methyl ether 2445524.75 1914995.5 1514008 1187850.625 2444019.25 2558782.25 2511324.5 3108541 1223642.5 2271975 4596301 2396017 3534144.25 3319272.5 1457984
Ala/Leu/Trp/Ser 1639025.5 2651605.75 2055848.875 3984363.25 6701428.5 4090381.25 1274805.125 1771846.125 1049677.25 543397.4375 733972.75 646508.25 9997441 7375561.5 9049199
Ala/Glu/Ile/Pro/Thr 5304337.5 7731097 6510813 2393069.75 3178612.5 2416517.75 6439782.5 6285038 6217657.5 4537489 4941347.5 3637227.5 5681657.5 4422810 3897808.5
Gly/Lys/Pro/Pro/Val 195750.7031 261136.3906 213836.5313 287612.875 343049.4375 239456.2344 257323.875 249296.4219 200126.3906 254673.0156 251304.2969 215319.3594 252995.6875 159077.7656 334605.1563
Dibenzo[a,l]pyrene 21173.54102 60727.30859 49426.46875 99032.85156 106579.2813 82611.66406 23472.83984 21851.48828 0 0 0 0 90908.40625 92575.125 110298.1953
Asp/Phe/Pro/His 15906.12109 44270.76172 35687.40234 181858.5 202309.3438 153242.4844 0 14450.53223 0 0 0 0 314760.3125 217732.1094 318708.5625
Ala/Asp/Ile/Ile/Gln 175263.3281 201271.7031 152596 225410.6563 256171.9219 171422.625 194716.0938 188754.2813 130238.4766 221578.6719 140591.7656 185530.7656 179648.8125 139451.7344 232355.1563
1-(octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) 196942.5781 216150.1563 188557.0781 38230.40625 62336.53516 48137.15234 312079.6563 255979.3281 256356.3125 169282.8438 199362.0625 120708.9609 260976 204778.5313 209763.4688
1-Stearoylglycerophosphoglycerol 510520.9063 678369.875 546930.6875 147256.2188 233418.4531 218061.7969 778414.25 623601.3125 613381.375 458378.75 385069.1875 350129 608931.75 582760.25 640298.1875
Ile/Phe/Pro/Pro 161713.6719 242992.375 180465.5156 245200.0156 264327.1563 296781.875 145864.9375 197616.6719 137414.5469 129468.0625 168861.8281 133696.1563 145799.8281 232340.5781 250302.2656
methyl dihydroxy-11R,18-diacetoxy-prostadienoate 202206.0156 190266.6406 213035.1719 69514.28906 0 0 368772.8438 123448.4609 294882.25 396131.6563 207016.625 336381.75 62099.57813 158090.9063 474021.0938
Gly/Lys/Lys/Met/Arg 45031.51172 45299.26953 28163.86328 155856.8906 143538 180914.1563 16617.91406 15502.26855 15412.09082 43628.46484 24035.17773 6709.943359 38271.95313 67023.88281 58159.89063
Ile/Lys/Gln/Tyr 108018.4531 114094.8984 108179.2813 105430.0391 112557.6875 101892.7266 105838.9375 99353.42969 131579.4531 106914.4375 110852.6797 106815.6094 109507.6719 108645.125 130298.7031
Cholesterol sulfate 408290.6563 564367.3125 425555.0313 438004.5313 503004.3438 427011.25 450852.5625 457846.125 382449.0625 545689.25 478188.1563 365302.5625 413442.5313 431231.9688 439508
epsilon-Tocopherol 436624.5 370985.7188 541171.875 338928.2813 400875.3125 502529.3125 251058.0469 482285.625 343370 200549.4219 430665.8125 522642.6563 513973.0938 430637.0938 391358.3438
[ST (12:0) homo-seco-cholestatrien-tetrol 674995.6875 767337.8125 522111.25 1476500 1478283.25 1381593.25 501775.4375 511608.375 481183.75 490367.5 493857.625 532037.25 794444.1875 862228.0625 1189279
Lys/Lys/Trp/Pro 192832.7031 224453.9063 221270.6719 170001.9219 249176.7656 199376.5 134456.0469 169394.4531 173808.2813 197104.4219 199691.3438 165386.3438 176870.3906 169826.6719 223424.5625
castasterone 22-O-sulfate 106879.9531 108416.9609 88721.42969 102203.2188 137703.2656 86075.83594 109272.7656 98597.84375 93922.35938 133150.6563 90393.32031 85516 132094.3281 90351.14844 130971.7734
Sulfoacetate 129098.2109 108877.0781 80121.53125 116982.5781 109708.2266 110075.4375 114025.4219 111077.7734 88079.1875 120136.625 117755.5313 83912.89063 103956.9609 102671.6406 108981.2656
2-Hydroxyethanesulfonate 241579.7031 155721.3906 201149.5938 167505.2031 191770.9375 235332.7813 92279.32813 125572.6328 94463.39844 437072.5 146047.2813 130114.4063 117487.375 148003.5156 211991.1094
Dimethylthiophosphate 875993.5625 1266218.875 932500.1875 1719442.125 2097586.25 1243742.5 1423787.25 1428589.625 959511.8125 1427310.125 1130356.875 1118349 1138015.25 879467.75 2049279.5
O-Phosphoethanolamine 284531.7188 395351.75 286406.6875 479110.4688 583264.125 420815 250972.2188 278074.0313 280114.1563 277687.3125 358192.4375 259158.6094 258598.8906 304121 307866.3125
Lys/Lys/Tyr/Tyr 692992.6875 1436121.5 1109397.625 518060.9688 468397.8125 304933.3125 878986.0625 886220 812716.875 690240.9375 530447 380767.0625 1278092.875 792609.5 913779.9375
Asp/Phe/Asn/Gln/Tyr 879201.375 940747.125 506235.8125 557152.625 774371.25 627186.125 468354.6563 767649.125 819926.5625 471636 761702.875 982894.25 913945.375 729450.3125 387821.6875
Adlupone 427970.625 432921.5938 545111 408476.2813 437987.75 550676.5625 391830.0625 464897.0625 394900.3438 363200.7188 435825.25 528771 467863.5313 419028.1875 476241.6563
actinorhodin 51012.72266 25912.04883 13438.00977 15426.7168 10345.64355 16882.19727 15809.56348 17090.39453 6083.928223 17648.82422 27548.3457 14052.72852 17493.49023 18824.625 20114.81641
Glu/Phe/Gln/Gln/Tyr 1641297.125 1635300.5 992107.4375 933464.5 1296660.25 1016454.313 758926.5625 1551063.125 1361103.5 737719.5625 1448812.75 1639362.375 1610643.375 1275831 707656.0625
Pipercyclobutanamide A 191065.7188 206474.9531 199738.3438 198078 196069.875 234909.6563 193962 165185.7344 216801.1406 210098.4531 195390.7188 146095.9844 190526.9375 203981.6406 181498.5781
N-Palmitoylsphingosine 503160.4688 477603.7188 498882.7813 428144.8438 638605.625 452992.3438 382906.7188 540456.1875 388949.4375 484143.8438 489825.8125 254140.3281 360786.1563 460099.0938 432532.3125
Phe/Lys/Met/Met/Trp 1564129.375 1822994.75 991920.3125 936929.6875 1148259.625 1007452.5 843050.0625 1425820.75 1477182.25 772492.9375 1399648.75 1806361.875 1809772.75 1290943 638966.0625
PA(16:0/18:2) 262433.9688 291662.8438 266175.9688 211259.0938 295171.6875 283961.0313 194279.1875 293610.1875 238109.5781 343548.1563 256319.3906 203832.4688 279031.125 240797.5313 229917.3281
PA(16:0/18:1) 640750.0625 713737.6875 692193.5 508746.9375 567357.3125 533287.4375 529270.125 697921.8125 551707.1875 718462.125 615169.875 567323.4375 570196.625 628471.5 506516.8125
PC(29:1) 204969.5625 191313.7188 193685.5781 160794.8438 171491 131420.8438 244086.4531 233006.4375 259793.1875 141810.4688 210835.125 142012.2344 233664.6563 205211.8125 156537.4063
Armillatin 1274705.625 1145295.25 801077.0625 418767.2813 62104.58203 119829.7578 2338691.25 696410.0625 1975141.125 2605778.5 842359.125 1423827.5 399052.3125 834810.9375 3364006
PA(16:0/20:4) 199006.4375 250012.2813 174497.2813 149405.875 186193.9219 189926.9219 155071.1406 141516.1094 189570.4375 246342.1094 134362.3281 139106.4531 149322.1094 208086.125 175592.2188
PE(18:2/16:1) 286868.375 418012.9688 370309.7188 291651.9375 343335.7813 288709.625 474324.0938 525217.1875 413254.5 302583.25 433356.1563 379531.3125 438970.3438 462538.8125 484850
PA(18:0/18:2) 287711.75 273592.3438 295511.2813 212422.1094 306772.4375 274713.4688 247901.9375 207519.875 229932.4063 260451.2656 300063.5 190433.4688 244785.7188 223374.5938 231253.1094
PE(16:1/18:1) 384832.9063 316380.4375 388900.5 322538.7188 323109.0938 286975.6875 390017.9688 390032.6875 380693.1563 294980.0625 366158.1563 352293.2813 387003.4375 439902.4688 424573.875
PE(18:0/16:1) 644032.625 847282.25 707210 504141.6563 617884.6875 532898.0625 736415.875 693916.125 652696 609226.25 682811.75 606417.875 694518.9375 756427.8125 737670.1875
Phosphoenolpyruvic acid 33602.21094 24327.20898 20018.30078 114509.3516 100439.8203 95866.57031 27991.42383 21832.4375 17532.51953 31027.44727 32461.96094 19159.38281 15092.9502 20489.23828 23911.05078
Lactic acid 330364.9063 220888.2031 294798.5 283701.9063 453176.375 496654.1875 345313.125 321380.3125 216744.625 648973.1875 261124.5 224768.7656 219648.6719 186674.1719 219867.625
Serine 254077.375 190726.0781 200847.2656 130231.4766 158794.4375 182172.7813 123852.25 194204.2813 147828.6406 363013.25 186522.8594 152568.3125 167517.2813 217751.2813 235243.7344
2-Hydroxy-3-(phosphonatooxy)propanoate 34649.89844 36399.15234 29631.89063 195809.375 202106.9219 153052.5781 39333.21484 39466.44922 29125.8457 46259.01953 46653.42188 36594.04688 27633.78906 26787.1875 53684.57031
mercapto-2-propanol 38338.67188 35454.59375 27433.0332 31851.27344 27333.98633 29781.17969 0 28461.23633 42535.89063 0 0 43108.03516 37623.44531 0 37676.53906
Glycerol 3-phosphate 329848.875 313486.8438 301393.5938 438812.7188 509790.9688 501988.0625 126811.8359 209260.9844 109485.2891 254767.2969 264937.75 177223.4688 100474.1875 143556 124322.5313
PS(18:2/16:0) 440762.8125 756517.8125 595591.3125 373577.8125 399130.9063 379202.4375 487987.625 540848.9375 492174.375 386617.125 531514.75 484290.0313 481034.6875 608062.875 465545.5938
PG(34:2) 652222.625 838059.6875 593935.5 610502.5625 778285.6875 604049.5625 733183.0625 725377.125 580379.25 509138.5 572719.3125 459362.9375 733584.75 815101.8125 776132.75
PS(16:1/18:0) 2475030.25 3111342 2824892.5 1755628.75 2169326.5 1797327.625 2425335.5 2554455.25 2325549.25 2015367.625 2397859 1857105.5 2404608.75 2511240 2279560
PG(34:1) 2124269.25 2837196 2218970 2098757 2582827.25 2220169.75 2176019.5 2267549.5 1823810 1543688.75 2010084.875 1545740 2568958 2519945.25 2535769.75
Cer(d18:0/22:1) 194987.375 166254.0156 188846.6563 154988.6875 199320.5938 167846.4063 180142.7031 183072.7656 160268.5469 204986.2344 166328.5 176531.9219 188913.0313 206634 196505.2031
PE(18:1/18:4) 476221.75 614914.3125 445597.6563 486767.5 526675.125 469885.5625 499016.375 576402.4375 521783.75 367279.9375 541092.25 461890.5 567685.0625 579352.4375 518928.8125
PE(18:3/P-18:1) 231217.7188 247806 205472.625 202792.25 239473.1719 242502.6094 212471.75 247199.3125 212192.2969 236464.9063 324795.4063 166542.9375 316340.9063 232568 255031.3125
PE(14:0/22:4) 1041911.125 1178448.25 1056893 982418.625 1048112.438 989165.0625 1080929 1170938.75 1040550.75 994634.5625 1374711 945993.8125 1181133.25 1116691.875 1144147.875
PA(16:0/22:2) 472343.1563 518275.9688 530007.0625 354851.75 522945.8125 513496.6875 298986.7188 767265 476390.875 465955.375 628557.5625 520531.3125 564626.8125 519778.7188 615269.5
PE(18:1/18:1) 488055.75 445880.6875 430526.8125 452190.75 500427.4688 465035.9063 446134.4688 553096.1875 474721.3438 439607.8125 604357.375 436976.4375 525789.75 566579.25 482885.9063
PE(18:0/18:1) 452919.0938 532971.1875 458104.6563 425380.0313 487344.6875 462670.8125 470315.1563 475695.4688 450834.3438 383987.0313 615201.875 460420.9375 547353 491995.9063 356536.375
PS(18:3/18:1) 1096058.625 1266770.625 1138035.25 789297.25 998091.75 857797.5 1007259.375 1143579.125 1081019.25 941926.4375 1178195.625 867568.6875 1023231 1110194.375 1061896.625
PS(18:1/18:2) 1186231.375 1622487.375 1426773.375 909373.5625 1117187.125 1100845.75 1295334.75 1191839.125 1161801.375 929289.8125 1170712.875 979684.5625 1351554.625 1381463.125 1232559.75
PS(18:1/18:1) 3596031 4737176.5 4058748.5 2977264.25 3513602.5 2808814 3293229.75 3549727.75 3287865 3065034 3488096.75 2943999.75 3942758.25 3679294.25 3692495.25
PG(18:0/18:2) 1588821 2427727.5 1715090 1624423.625 2008350.375 1558001.625 1879810.5 1829856.125 1460740.875 1239158.375 1495530.625 1315456.375 1998831 2027876.5 2218547.75
PS(18:1/18:0) 6208792.5 8018630 7382472.5 5735049 6370856 5314615 5846374.5 5909133 5649982 5503608.5 6014482.5 5009381.5 6482596 6306879 6264666
Cer(d18:1/24:1) 1086851.625 787121.125 1151291.75 899932 1088480.25 1001999.75 945148.4375 1198646.25 818052.3125 1246838.125 1142787.25 959568.5 959067 1032321.938 911293.9375
PG(18:0/18:1) 1408816.375 1855336.875 1559603.625 1195566.25 1468834.5 1309866.25 1638270.625 1604773.5 1365692.375 983357.8125 1204451.25 1049875.5 1611756.625 1668376 1665458.75
PS(O-36:1) 3630445 3730084.25 3721667.25 3449331 3647109.5 3580523.75 3201305.75 3468530.25 3203204.25 3166354.75 3615889 3071017 3408849.25 3492996 3698418.75
N-Lignoceroylsphingosine 210971.2813 203577.6406 203256.5 164289.0313 173772.875 179081.3906 167705.0313 184010.25 149042.5469 206079.6719 151107.3125 132929.6094 206105.3438 166741.7813 172951.7656
PC(35:6) 324630.6563 317079.625 356182.8438 339512.875 447188.9688 376828.625 391178.5625 378666.3125 458869.0313 366584.1563 508923.5 380039.1875 410965.3438 362805.5313 453976.2188
PE(O-18:1/20:4) 518927.2188 557529.1875 492538.25 485277.375 546857.25 561241.9375 492264.0938 542032.125 495991.5625 652421.25 673923 469744.4688 652111.6875 606321.125 493182.1563
PS(16:0/22:6) 585362.875 689745.5 573116.875 422473.9063 527896.3125 440912.875 531102.5625 601839.1875 619433.25 483120.4375 494618.8125 483652.9375 532528.3125 685578.25 478595.9688
PS(18:1/20:4) 2591190.25 3131148.75 2666759.25 2238754.25 2669303 2234681.5 2474598.75 2462021 2270291.5 2283691.75 2434658 2140068.25 2312295.5 2448196.75 2521676.25
PG(16:0/22:5) 578776.375 762216.875 649006.875 577553.0625 694252.625 550108.4375 600386.125 653988.0625 517888.7188 421741.875 536643.0625 427205.1563 624847.25 600425.625 782778.375
PS(18:1/20:3) 8407279 9337557 8608121 7593057.5 8547805 7633188 6904069 7702019.5 7089400.5 8691153 7586827 6647212.5 7544603 7642805 8313557
PS(O-16:0/22:1) 704269.6875 858902.5625 786928.5 666790.3125 784378.625 756511.3125 699061.8125 708248.8125 721622.4375 546210.3125 760800.4375 717339.125 787810.4375 833253.5625 739214.5
1-18:2-2-18:2-monogalactosyldiacylglycerol 200464.4531 228388.9219 164575.0156 170328.4688 191293.625 143884.0469 217458.7813 190535.6406 171428.0781 204765.9531 307591.125 179476.8125 187908.75 199964.8594 205987.2344
PA(P-42:4) 587306.9375 620447.5 610265.25 603478.375 593697.8125 665412.6875 609476.125 595987.3125 627426 716597.75 657376.3125 600537.125 646628.125 693424.625 697987.5
PI(18:2/18:0) 732582.75 977366.875 808065.75 548494.25 714078.75 595808.875 688117.4375 811652.875 707038.25 654887.4375 721356.375 627955.25 758122.1875 838423.0625 747322.625
PI(14:0/22:1) 1932715.125 2436562.75 2253700.25 1549751.875 1623966.875 1549102 1647748.5 1710501.625 1586040.625 1523634.75 1802080.375 1507856.5 1806089.25 1914034.375 1808759.5
PG(18:2/22:4) 176220.5469 139909.9219 152349 147919.8594 227826.0625 145456.6094 136431.3906 210326.5313 139207.625 107598.4688 152780.7344 139684.8281 161741.7344 182783 185284.5156
PE-NMe(11M3/11M5) 2602656.25 3411587 3021902.75 2244926.5 2732255.25 2475202.25 2332963.75 2708728.25 2366657.25 3125088.5 2549267 2150317.25 2570768.5 2692808.5 2886831.5
PG(18:0/22:5) 170869.5156 313055.125 202890.6719 223462.5313 221874.7656 174200.2031 198921.4688 204141.875 167873 129955.3125 166181.6406 150637.4063 244566.875 235012.2031 244764.3906
PI(18:1/20:4) 302415.25 349830.1563 331787.6875 246134.9844 275012.7813 215124.7656 296229.6563 284437.0938 259374 262257.375 319916.75 288218.5938 287683.875 322322.8438 291771.1875
PI(18:2/20:2) 711228.0625 758430.625 708073.0625 624485.625 713121.25 660986.9375 600907.5625 667921.0625 539891.375 859279.3125 684594.25 585976.0625 662400.75 731883.375 691723.3125
PI(20:0/20:3) 51455.93359 62234.17578 53824.54688 140244.4375 262765.5 248537.7813 0 0 0 19474.77539 45042.73047 0 0 0 20402.9375
Phosphodimethylethanolamine 100198.4375 224766.5313 112736.1016 165241.8281 228164.6563 140995.5 90371.07031 95125.0625 83719.63281 132514.9688 113716.25 86729.76563 93262.85156 89377.15625 174147.0625
meso-tartrate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
Diacetyl 1093531.625 1367673.125 930672.375 931011.625 1274531.25 1566623.125 1293908.375 1426458.125 883028.5 1141447.625 2359074.5 1455142.5 2050382.625 1454124.5 959427.9375
Succinic acid 157635.7188 192940.7031 185892.8906 149966.2344 181898.4531 172693.2344 121823.0859 172520.25 114199.1797 143457.0625 147834.6563 129490.1484 110846.8281 110382.7422 114514.6875
Malic acid 4152109 5003094.5 4493594 2252433.25 2767790 2315712.5 1943531.75 2884070 1787187.5 3110407.75 3490522.25 2701068.25 1830075.25 2184969.25 2872549.25
2-hydroxy-3-(sulfooxy)butanedioic acid 15191.87109 5426.925293 0 41055.50391 16287.95313 28919.99023 4389.676758 0 0 10537.17871 6112.163574 0 0 0 4774.251953
Aspartic acid 2983496.5 3406342.5 2677897.75 1712041.875 2097049.5 2329485.25 1251459 1577763.625 1308302.25 2044194.125 1426878.5 1090219.875 2767496.25 3309013.25 3449480.5
Asparagine 900394.3125 797633.625 649411.8125 440834.5625 500009.4063 622826 399039.625 555559.0625 396284.2813 844575.4375 483052.0625 404749.5938 737014.8125 780460.5 760631.1875
Butyric acid 65934.59375 57480.26172 62615.96094 48963.46094 44869.78125 47804.66797 98926.75 98843.48438 55156.22266 102494.9531 90020.32813 69733.20313 66877.86719 54450.36719 89751.01563
2,3,4-trihydroxy-butanoic acid 143270.5469 123659.4297 155821 219972.75 245640.0625 251262.0625 47459.59766 83792.74219 55407.13672 235326.4844 125120.5547 86140.28125 79257.05469 74967.25 106335.2188
Threonine 288495.1563 226041.5313 224223.6719 176126.125 204183.75 212599.2344 135043.4844 166195.375 149399.0313 283413.9688 173595.1094 138135.7188 288172.8438 306443.25 208197
DGCC(20:5/20:5) 1163645.375 1183986 1160776.75 974202.375 1190645.25 1167434.5 1075882.375 1084117.75 1068919.25 1171328.5 1244186.5 947506.625 1141773.625 1140476.875 1151609.25
2,3,4,5-Tetrahydroxypentanoic acid 133963.8125 93677.30469 81714.32813 124062.9141 149981.2969 148269.4688 63075.64453 78177.25781 55831.80078 233222.6094 81130.30469 63078.3125 93463.17969 71876.33594 205117.9844
2-C-methyl-D-erythritol-2,4-cyclodiphosphate 73986.625 106098.9766 55191.87891 89693.63281 93341.78906 81035.24219 79552.72656 74923.49219 64924.47266 40473.92578 47052.42578 33307.84766 79347.79688 69713.21094 104991.4609
3-(Phosphoacetylamido)-L-alanine 6460.09668 18674.74219 9014.451172 60666.3125 66206.94531 83695.17969 7522.726074 7231.779785 0 0 0 0 0 0 8464.193359
Ribose 5-phosphate 88045.78906 116212.5391 113158.3516 262582.125 259968.25 228885.8125 52791.58203 83890.32813 52391.19141 72009.67188 129037.3359 104585.6094 70114.83594 74027.41406 71149.39844
2-C-Methyl-D-erythritol 4-phosphate 23223.67773 56632.69922 42207.59766 96051.59375 145383.3906 132017.875 26460.02148 31709.88281 21603.39844 43728.94531 39285.32422 24140.19922 13478.9834 15047.62012 78893.14844
Orotic acid 62659.88672 73828.17969 57742.17578 0 18401.44141 12307.86914 41387.92578 60249.63281 21860.93164 49544.86328 54570.07813 24602.90234 14201.58105 22404.60742 19560.00391
Oxoglutaric acid 3243555 2870493.25 1882680.875 1348455.5 1585655.875 1384401.375 1262244.375 1660067.625 1007598.875 2262552.25 2759147.25 2031064 786203.125 844538.9375 881023.3125
2-oxo-5-chloro-4-pentenoate 29613.33008 65678.375 19484.35156 43260.85156 132568.5781 71527.29688 0 46607.44141 26665.10742 21081.09766 32267.43164 63113.57031 44676.98828 28898.32813 56717.80859
4-Oxoproline 461848.6563 460835.25 442712.3125 249339.7031 290996.625 338686.25 193122.6563 264490.5938 224297.9063 469244.6875 296558.0625 231776.4375 232219.3281 244591.1563 291807.4688
2-Keto-glutaramic acid 50989.60547 78312.39063 73196.32031 62852.89844 80990.03906 64574.98438 55371.70703 69203.92188 40173.46094 42238.54297 60708.75781 60181.30859 41913.14844 53942.74609 43825.88281
Ureidosuccinic acid 140870.6563 146398.5313 106030.4141 84153.64844 90886.47656 85601.11719 59856.91016 86819.75781 37734.8125 40220.56641 57424.03125 39479.92969 30131.83789 39679.95703 35880.80469
alpha-Ketoisovaleric acid 139865.2656 102375.9531 155577.8594 115445.4531 124895.6094 122258.1563 82376.96094 137426.1719 189885.5 151425.4063 135914.8125 143926.625 167896.1406 152139.375 153430.25
2-Hydroxyglutaric acid 443899.3438 237786.5938 252588.2656 355080.2813 341066.625 547428.5 152872.1875 233386.4063 186316.5313 775577.5 251611.5625 206608.125 237683.4844 267775.75 388798.7813
Glutamic acid 7652320.5 7969263 8356977.5 3249233.25 3765141.5 4846271 2570164.5 3946897 3408501.75 6565018.5 4737362.5 3643593 3364008 3785937.75 3979435
arabinonate 129784.3203 44930.20703 107390.0938 93804.57031 83012.51563 125943.5938 118488.875 150893.5469 141751.0781 141358.6094 74418.83594 144379.5156 69102.03125 124154.125 136386.0156
phosphinomethylisomalate 74282.71875 106340.4922 78236.14844 94672.25781 104515.5156 93205.21094 68676.23438 77471.46875 57674.14453 71869.97656 76249.44531 67974.71094 69842.90625 66473.21875 74591.49219
Carglumic acid 29313.08008 31410.34375 39057.57031 98358.8125 121661.7109 106244.0703 21348.87891 26331.84375 19005.00586 16585.55664 19772.26172 18523.92578 22276.82422 28735.7207 30034.73242
2-Aceto-2-hydroxybutanoic acid 2605955 2720354.25 2170413.75 2073949.5 2586577.25 3513246.75 2863203.25 640381.6875 1696898.25 2909887.25 5622067 4465004 4685982.5 3353917.75 2063927.75
Gluconolactone 210561.3125 92434.67188 127294.4688 170782.2656 181964.3281 228012.2344 60240.45703 95113.44531 70708.35156 458521 133203.4063 107961.6797 110927.5078 117474.125 176420.8906
Glucuronate 34849.85547 21118.11914 36537.85547 62354.23828 73394.71875 105106.1719 8122.108887 16708.87891 16139.11914 128260.2344 41447.15234 36967.23438 21695.00781 21424.33008 30349.52148
Alanyl-Serine 83543.03906 129602.5781 89763.75781 86342.53125 96658.125 73999.05469 65580.77344 64686.03125 64166.97266 31767.20117 51511.97656 43525.44922 135528.6563 131556.3594 155037.4688
Serylserine 49398.67188 71352.77344 49653.125 61056.17188 73512.6875 61114.41406 37230.59375 50396.71094 41459.90625 31746.05859 44228.75391 41260.22656 101511.8438 99049.70313 114570.0781
Caproic acid 1429799.75 971461 1754630.5 1343435.75 1696582.375 1266197.375 1331238.25 1469900.25 2072787.625 1410898.25 1242113.875 1199262.75 1789156.125 1296728.5 1238271.375
Glucose 225871.8125 156628.1406 161266.4219 204749.0469 227660.25 236427.2344 90244.13281 121416.8438 117880.9844 305540.125 156142.0625 122674.5 112418.5156 133860.4063 144272.9844
Gluconic acid 941854.3125 949951.6875 712876.25 1527458.25 2085535.625 1603731.625 374933.5313 665830.5 306718.5313 295861.2188 219751.2969 143741.2813 720300.625 530930.75 2003711.875
2-Amino-2-deoxy-D-gluconate 0 0 0 237872.1406 257616.5625 321611.7813 0 0 0 773408.8125 272480.6875 206329.4688 3628.490234 0 0
Hexose phosphate 129903.0703 158051.5 93833.05469 122527.8906 125496.1484 115297.0078 111474.1328 121501.25 92662.29688 100361.8047 115819.8906 84646.125 101372.2344 96607.02344 107451.8984
Glucosamine 6-phosphate 0 0 0 822673.125 1003606.438 639606.8125 0 0 0 485037.6563 683588.375 544226.9375 0 0 0
Polypropylene glycol (m w 1,200-3,000) 119439.6563 365499.9375 204443.5313 245016.8594 1065788.5 786885.375 2266665.75 730328.4375 154298.7344 181184.4219 449055.7188 366697.4688 119056.8438 354436.875 358056.75
Mannitol 43332648 21936506 2098529.75 46168556 56263084 2702719.25 38739152 37467292 1770314.5 52974080 3396395.75 2842969.5 32634192 34477288 5244972
Glycerophosphoglycerol 55446.37109 96692.92188 71087.32813 57776.35156 68436.88281 51006.33203 50043.96484 80200.8125 40987.65234 54222.9375 52699.45703 54248.16406 57204.32031 70536.92969 69600.10156
Sorbitol-6-phosphate 143773.0469 138975.5469 136185.7344 136884.9063 142913.5625 151429.6094 103201.1875 127866.5938 88811.54688 140567.0625 99463.71875 92050.35156 115931.7578 123740.5156 156138.75
Hydantoin-5-propionic acid 32405.52734 48240.77734 55126.98438 159337.1563 204601.5781 192364.6875 27901.54492 36936.5 20330.20508 20524.69141 24677.50586 24602.75195 31982.9082 34378.50391 42180.84766
Dihydro-4,4-dimethyl-2,3-Furandione 335954.0938 269446.0313 98458.19531 406667.7188 317668 284398.5 432532.8125 332308.6875 324957.4375 363183.0938 349819.5 182190.1406 486185.6563 363762.625 228239.5
Citric acid 245532.0781 260444.3125 191887.5 183315.875 170073.0469 141214.125 323363.6875 253823.375 235157.1875 265803.5625 308685.7813 193113.0469 201420.5 215912.2969 174334.4688
2,3,4,5-Tetrahydropiperidine-2-carboxylate 712430.3125 508608.1563 175611.75 436601.0313 426690.875 330626.875 131276.6875 131591.2344 0 77486.92188 132456.0625 0 320733.7813 513787.0938 256641.5
Isopropylmaleate 101692.7969 43287.39063 72229.33594 84190.65625 83159.51563 103035.3828 98513.77344 99281.50781 112915.9297 76234.59375 77523.53906 88028.42969 96741.28906 96612.10156 41170.26172
N-Acetylglutamic acid 54345.69141 106501.5938 56238.31641 34348.92188 44835.55859 34990.4375 65752.29688 64138.76953 39579.25391 77934.25781 73947.29688 33032.51953 67641.10156 55538.73438 113138.7188
beta-aspartyl-L-alanine 132345.75 144356.0781 88490.92969 421357.9063 477960.5625 435680.5 96528.39844 54397.60938 65447.92969 48762.35156 53822.85938 43122.70703 304981.0313 380933.5625 345166.5938
beta-aspartyl-L-serine 137857.5625 171874.3281 138520.25 251129.2969 310972.1875 188480.5781 125090.4141 121064.9375 106396.5313 45909.53906 63589.36719 63640.98047 458320.9375 418228.2188 286000.4063
FA oxo(7:0) 150816.5469 146726.4219 194602.4219 166335.4375 159505.3281 141453.9844 171764.5938 140451.5469 139561.9375 173402.75 184561.0156 166775.9688 164030.3125 216001.2344 190317.3906
Quinic acid 87530.35156 57518.47656 63804.69922 50005.89453 60115.52344 71317.10156 30464.51172 42447.73828 39480.74219 141589.7031 49926.59766 44401.66016 48241.32031 56037.32422 71636.00781
Alanyl-Asparagine 27977.21094 36215.97266 26344.67383 39146.36328 35557.24609 26029.74609 23126.77344 25430.74805 25226.19531 9093.40332 18872.7793 11453.19336 84946.46094 77493.51563 108868.3125
1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol 79410.28125 131353.1563 83606.94531 101784.2188 127731.0234 83084.53906 90099.32031 67635.28125 70565.51563 47683.95703 50330.61328 47711.30078 224317.9219 224900.375 551409.375
N-Acetyl-L-methionine 2880278.75 2877858.75 1774415 514582.8438 816943.3125 649038.8125 1459574 1744053.5 1321641.625 1836171.25 1759357.75 1007218.375 1863157.125 2092721.625 1535836
N-Acetylornithine 152926.9375 186402.9063 162485.7969 259826.2031 272849.6563 232964.7969 115772.1797 142192.0469 75859.13281 86299.46094 92379.78125 87034.07813 222377.7969 238056.125 267767.625
Threoninyl-Serine 86731.78906 156906.4688 124017.6328 398454.4375 458436.9063 391093.1563 78782.96875 86742.77344 81283.11719 52176.98828 49735.33984 54310.12109 308576.9063 267237.8125 342818.4375
2-Methylhexanoic acid 1050347.625 748055.8125 1238844.375 961975.5625 1356754.375 1138716.5 964156.6875 980518.75 1462241.75 852060.3125 921462.5 982922.75 1207712 1095820.875 955115.75
Sedoheptulose 7-phosphate(2-) 449736.8438 462098.3125 375771.5313 312448.875 356686.875 338552.6875 390792.5313 427121.1563 326823.4063 521375.5313 575460.75 422731.5625 337699.2813 348030.5 430118.3125
Benzoic acid 50902624 37645624 50990784 44784036 66907980 62806548 67119496 46583416 57284556 53736616 36348920 31531058 49488132 32185726 36322324
Trigonelline 5689893 4927663 4944671 3667343.25 4232820.5 3892705.5 4022914.75 4994756.5 3543580.75 5781204 4351165.5 4007166 4203226 4719001.5 3646236.75
Dopamine 1471341.75 1707642.625 1740993.625 1096071.25 1168252.125 1478109.375 889045.125 1487484.125 1666438.375 2085206.375 1428106.875 1223858.125 1460121.25 1278489.375 1408894.125
kifunensine 273635.2188 379402.3438 313654.25 607659.375 930465.9375 509447.1875 86825.98438 94697.53125 80110.32813 55578.37891 67237.75781 62938.35156 260030.9531 234917.7656 261872.8438
beta-aspartyl-L-aspartic acid 81123.35156 94257.32031 64305.54688 205564.8438 235742.5938 180774.9688 56660.67578 63528.61719 45946.39063 36402.10547 46879.48047 43372.94141 112829.6797 127377.9063 123364.7344
Asparaginyl-Aspartic acid 79344.60938 94580.66406 83171.28125 277004.125 395263.2813 244731.8281 62035.86328 74449.78906 102514.2266 45337.8125 46893.85938 48852.23438 215738.7188 197320.3281 149429.2969
Retronecine 115385.6016 90777.07031 70231.89844 85309.9375 89892.67188 106216.2578 98487.14063 126938.0313 113300.9453 64862.85156 123360.4531 72268.57031 92447.89063 89377.77344 109653.4766
gamma-Glutamylalanine 54065.76953 82691.21094 53289.89453 861047.25 1118903.625 912327.75 53563.64844 42778.04688 38795.74219 24367.70703 22008 24733.27148 569723.9375 538516.0625 565946.625
beta-aspartyl-L-threonine 69563.25 106942.0078 75031.75 589147.375 675604.6875 571500.9375 90042.38281 74765.11719 85478.60156 52115.35547 44514.02734 50180.82813 481284.9688 492381.4063 546283.875
Asparaginyl-Asparagine 155566.75 229940.1406 117384.8906 179617.5156 241665.8594 180785.6719 139582.5313 127958.0234 113754.3047 84412.94531 79600.3125 73705.28125 387552.6875 383351.4063 903545.375
Suberic acid 200076.5469 210296.9688 109432.375 155058.5625 85285.01563 53100.13281 134772.2656 135233.4688 159815.7813 208537.0313 114023.6484 92655.82813 218644.7969 128626.9219 142105.8594
N-a-Acetylcitrulline 33239.19922 44879.94141 42572.75391 139255.0469 178187.8125 134676.9219 27429.09961 26387.5 27678.4375 11174.52734 12535.97168 13067.07324 172352.4375 158717.6406 194170.8438
Ala/Gly/Ser 157040.5781 284403.0625 204746.3906 1195515.75 1476435 1099112.875 139266.625 134930.0156 111349.5781 68444.125 77519.74219 78378.29688 795931.4375 730172.9375 835097.875
N-Acetylleucine 45215.78906 82114.3125 51942.10547 55437.38281 109310.4453 50657.21875 53690.83984 53562.27344 53349.17578 91372.72656 65931.38281 46995.29297 72935.9375 69350.125 88594.625
N6-Acetyl-N6-hydroxy-L-lysine 90421.10156 163522.2031 139579.0313 421516.2188 465224.375 389421.5 90722.99219 96950.75 93388.67969 51420.10547 64184.52344 63303.89063 388146.9063 410546.1875 476336.5938
Threoninyl-Threonine 79938.64063 121188.0547 80738.80469 491890.9375 656836.8125 507589.375 76805.08594 54501.15625 59037.77344 42031.68359 46496.37109 48735.14844 575871.1875 561542.5 624997.5625
N-Acetylglucosamine 6-phosphate 27049.24023 29740.33398 24695.61523 282223.9688 329909.125 264863.625 21723.85352 21989.70898 17067.23047 287176.625 330443.8125 273639.4688 18936.46289 25141.6543 23472.36328
Caprylic acid 2257531.5 2592552 2594267.75 1712089.75 2179976 2538001.25 2673436 3148529.5 2978377.5 1389420.5 2500066 2677703.25 2782912 2613590.75 2559685.75
Lysyl-Glycine 114421.7891 153820.8438 100555.9141 85779.28906 104486.0938 76751.14063 105057.3125 92731.25 80830.65625 47487.49609 61430.40234 63498.91016 244084.5156 243801.5781 323950.5938
15(R)-hydroperoxy-EPE 17691088 20855770 21631610 28890536 36556528 33343832 10570162 15744933 10631483 19021722 16525986 13455966 10367292 11165025 13491332
Phenylacetaldehyde 660858.125 699768.0625 547932.6875 499664.375 706617.375 888157.125 863709.125 1173618.875 637116.875 887428.5625 1794314.875 1109668.25 1084145.75 799504.125 489281.0313
Phenylacetic acid 1155656.5 759086.9375 666167.625 621152.6875 661544.375 888300.4375 790484 1714250.375 112110.7031 884074.6875 504650.9063 566063.5 950707.4375 1875691.125 98641.84375
Polystyrene sulfonate 127185.1172 160600.5469 133958.5 52501.95313 141605.7969 88300.53125 41587.90234 269876.375 83126.39844 134847.4063 178941.5 134153.3906 139056.7344 127830.6406 155778.4375
Phenylalanine 204418.5156 177931.375 135091.5938 146683.5156 185064.6406 204768.0781 99916.69531 139767.3438 88530.15625 233167.0781 118851.2578 97285.55469 226103.5625 232956 151695
Tyrosine 260765.375 184303.6406 194000.5 143103.1875 189442.7344 211534.25 113433.4531 164870.5156 112784.1797 372307.4063 138814.2344 106598.2656 182193.4688 205808.4219 197942.3125
3'-UMP 957001.3125 1564525.375 1319408.125 345075.9063 439546.0313 382319.9375 1003880.938 1094838.625 940212.8125 540482.75 743056.875 699164.5 1078737.625 1172767.875 1140887
N-Succinyl-L-glutamate 199641.4844 344997.625 198461.5 37250.48047 56032.28906 49049.74219 216414.7969 233195.125 165931.5781 196014.7031 168393.7188 135545.7813 218267.3906 214403.4375 310579.125
Uridine 5'-diphosphate 37773.65625 54465.28516 40148.1875 32778.00391 31705.34375 26775.5918 57461.83203 55253.29297 42932.20313 21369.73438 36967.23047 32890.78125 69857.33594 61246.28125 84232.60156
5,6-Dihydrouridine 374296.3438 1047426.813 448215.8125 1983267.25 2674536 996474.625 150587.625 192241.9531 66743.78125 146175.9531 119843.9141 72868.39063 174652.5938 153217.6719 382791.5625
Cytidine monophosphate 241900.9844 394465.8125 308428.9688 87664.00781 133261 92946.65625 264913.5 301646.4063 224792.8594 141843.0938 186905.8125 165327.2813 346081.7188 312371.5 346452.7813
Serylhistidine 37551.57031 58140.21484 50792.19141 152871.0156 165618.2188 125021.6328 36320.24609 35856.83594 39335.96484 27394.16406 24275.71875 30558.50781 220279.875 208662.6563 246168.2344
Ala/Asp/Gly 80222.17188 118839.7969 99994.28125 274583.5 320439.9063 249455.375 110677.8828 78977.52344 109869.7891 53412.79688 53849.12891 59409.19141 327330.5938 330737.0938 243586.1094
N2-Succinyl-L-ornithine 350611.125 552786.1875 359166.9063 5032951 6728574.5 4696087.5 245649.3281 195376.0156 177881.0625 106153.7031 118760.9531 99791.45313 2184569 2290006.25 4546377.5
Glutamylthreonine 211910.0469 241445.8438 189468.4063 193861.9375 298942.875 217121.4531 158395.0156 165136.8906 108491.1641 109872.6406 125686.5703 110023.5078 129539.7266 121693.0313 126984.2266
FA methyl (8:1) 162943.2031 155832.2188 266314.125 144137.25 141881.3125 171561.6719 144537.3438 189558.9375 307730.125 146261.5 188183.9844 230920.875 208604.6406 186142.8281 196168.1875
FA oxo(9:0) oxo-nonanoic acid 255531.0938 230658.4531 216020.6563 212761.2344 209461.3906 220580.6719 326187 319672.4688 240143.3125 248339.7031 320042.6875 255842.9219 250061.9375 228727.3438 363224.4375
Ala/Ala/Ala 141257.7188 210091.1094 175359.4063 617350.875 773861.25 598514.8125 112802.3594 112587.0234 102615.9609 61407.77734 68221.78125 83753.60156 1042802.375 1094032.25 1179621.625
Ala/Ala/Ser 35834.87891 64069.90625 56929.35156 858083.375 1088346 838982.1875 32650.04102 32397.88281 29166.83594 11287.875 11292.23438 14178.19629 374171.4688 363638 436481.0313
Isoleucyl-Alanine 369569.3438 494506.7813 312750.9063 847617.5625 1000092.938 770684 158972.6094 343745.3438 287861.4063 102047.75 123210.4297 285188.4688 1027677.938 819318.25 1166769.625
FA methyl(8:0) 5428329.5 7297457.5 5876921.5 3845434.5 6367356.5 6595935 10877919 9321727 7032854.5 3252685.25 9663307 9459880 6326152 8529191 8396588
Lysyl-Serine 71182.02344 116559.9922 80175.1875 90349.96875 98421.57813 74065.60938 84644.10156 85738.82031 77300.5625 52318.57813 51359.64844 47266.13281 266834.75 256057.2031 349299.7188
Hippuric acid 193086.8906 153829.5938 134421.5469 82885.125 117275.8125 102813.1875 113122.4375 120306.7031 80779.375 163628.6094 120626.8281 77611.14063 94842.07031 123245.8281 107206.7188
Monomethyl sulfate 149274 105662.0547 98980.28125 96186.28906 4809172.5 95669.91406 70334.58594 99435.23438 68324.75 116154.0234 93777.77344 69431.0625 59298.28906 83116.60938 67540.21875
monomer 373079.8125 392746.1563 373374.4063 411638.875 411420.6875 390987.9063 396183.3125 431946.2813 421091.4688 393247.25 421779.625 415412.5313 396051.4688 403679.25 386969.8125
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name retention time mass KEGGid HMDBID Lmid InchiKEY
5'-Oxoinosine 22.75728064 266.0645415 C01993 0 0 UXDAQDIRNNXQHZ-KQYNXXCUSA-N
Scytalone 4.758152882 194.057811 C00779 0 0 RTWVXIIKUFSDJB-ZETCQYMHSA-N
Hydroxyphenylacetylglycine 4.278737761 209.0687086 C05596 HMDB00735_HMDB0000735 0 CPPDWYIPKSSNNM-UHFFFAOYSA-N
N-(4-oxoglutaryl)-L-cysteinylglycine 19.01398336 306.0524449 0 0 0 PMIVQUCENWNWHX-YFKPBYRVSA-L
Orotidine 12.31499564 288.0593028 C01103 HMDB00788_HMDB0000788 0 FKCRAVPPBFWEJD-XVFCMESISA-N
Inosinic acid 15.45682277 348.0470507 C00130 HMDB0000175_HMDB00175 0 GRSZFWQUAKGDAV-KQYNXXCUSA-N
Guanosine 3'-phosphate 16.8669122 363.0580335 C06193 0 0 ZDPUTNZENXVHJC-UUOKFMHZSA-N
glutathione sulfinate 17.23421941 339.0737844 0 0 0 DMAPAHUEYHXRFI-WDSKDSINSA-L
ADP 15.23149377 427.0294188 C00008 HMDB01341_HMDB0001341 0 XTWYTFMLZFPYCI-KQYNXXCUSA-N
Hydroxyprolyl-Proline 11.10571914 274.1166117 0 HMDB0028871 0 GIOMWAZJQDYWEU-UHFFFAOYSA-N
Glutamylglutamic acid 13.91941571 276.0957937 C01425 HMDB0028818 0 KOSRFJWDECSPRO-WDSKDSINSA-N
Threoninyl-Histidine 11.3173728 256.117104 0 HMDB0029063 0 WXVIGTAUZBUDPZ-UHFFFAOYSA-N
N2-gamma-Glutamylglutamine 15.37844913 275.1118172 C05283 HMDB11738_HMDB0011738 0 JBFYFLXEJFQWMU-WDSKDSINSA-N
Glutathione 14.32197173 307.0838191 C02471_C00051 HMDB0062697_HMDB00125_HMDB0000125 0 RWSXRVCMGQZWBV-WDSKDSINSA-N
beta-aspartyl-L-leucine 12.12286313 246.1214686 0 HMDB11166_HMDB0011166 0 IYJILWQAFPUBHP-UHFFFAOYSA-N
2-Exo-hydroxy-1,8-cineole 4.138307256 170.1306676 C03092_C20326 HMDB0059852_HMDB0059610 LMPR0102090065 YVCUGZBVCHODNB-OYNCUSHFSA-N
Isoleucyl-Asparagine 9.052594744 245.1374724 0 HMDB0028902 0 HZYHBDVRCBDJJV-UHFFFAOYSA-N
Gamma glutamyl ornithine 16.40977114 261.1322785 0 HMDB0002248_HMDB02248 0 FCQBDQYWNGUTPD-BQBZGAKWSA-N
Valyl-Valine 7.493766615 216.1471544 0 HMDB0029140 0 KRNYOVHEKOBTEF-UHFFFAOYSA-N
Methionyl-Valine 6.503395081 248.1191262 0 HMDB0028986 0 BJFJQOMZCSHBMY-UHFFFAOYSA-N
Isoleucyl-Threonine 7.496688575 232.1421717 0 HMDB0028917 0 DRCKHKZYDLJYFQ-UHFFFAOYSA-N
Lysyl-Asparagine 16.29943596 260.1483697 0 HMDB0028946 0 JPNRPAJITHRXRH-UHFFFAOYSA-N
Capric acid 4.015903639 172.146314 C01571 HMDB00511_HMDB0000511 LMFA01010010 GHVNFZFCNZKVNT-UHFFFAOYSA-N
Lysyl-Threonine 15.5615062 247.1532333 0 HMDB0028961 0 ZOKVLMBYDSIDKG-UHFFFAOYSA-N
Tryptophan 3.765148539 240.0667595 C00806_C00078_C00525 HMDB00929_HMDB0013609_HMDB0000929_HMDB13609_HMDB0030396 0 QIVBCDIJIAJPQS-VIFPVBQESA-N
2-{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acid 4.762364036 239.0793134 0 HMDB0131468 0 UFBSPOIKQBQXCT-UHFFFAOYSA-N
Phenylalanyl-Glycine 7.494183282 222.1002314 0 HMDB0028995 0 GLUBLISJVJFHQS-UHFFFAOYSA-N
Genipinic acid 7.465571155 242.0793312 0 HMDB0038126 0 XNIJPPBKASPAIZ-UHFFFAOYSA-N
2-amino-3-(4-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid 4.316652639 225.099957 0 HMDB0142154 0 BQHWFYPBSKGBMV-NSHDSACASA-N
nicotinate beta-D-ribonucleotide 15.1454955 335.0405982 C01185 HMDB0059646_HMDB01132 0 JOUIQRNQJGXQDC-ZYUZMQFOSA-O
Prolyl-Histidine 12.06610177 252.1222137 0 HMDB0029019 0 BEPSGCXDIVACBU-UHFFFAOYSA-N
2,7-Anhydro-alpha-N-acetylneuraminic acid 12.88761227 291.0953144 C04521 0 0 NCMJSVDTRDLWJE-GSQQXRCOSA-N
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide 10.78114911 306.0886395 0 HMDB0031870 0 LMNDKWXDMBGGAL-GORDUTHDSA-N
Valyl-Histidine 9.071126249 254.1378423 0 HMDB0029129 0 BNQVUHQWZGTIBX-UHFFFAOYSA-N
Glu/Ala/Ser 14.6247149 305.1222913 0 0 0 MXOODARRORARSU-ACZMJKKPSA-N
Isoleucylproline 7.503116675 228.1473581 0 HMDB0011174_HMDB11174 0 BBIXOODYWPFNDT-UHFFFAOYSA-N
gamma-Glutamylisoleucine 10.76180366 260.1368326 0 HMDB11170_HMDB0011170 0 SNCKGJWJABDZHI-ZKWXMUAHSA-N
CMP-2-aminoethylphosphonate 14.96787008 430.0650744 C05673 HMDB0060067 0 FBADRUOBFLBKJQ-PEBGCTIMSA-N
CDP-Ethanolamine 16.26182797 446.0603393 C00570 HMDB01564_HMDB0001564 0 WVIMUEUQJFPNDK-PEBGCTIMSA-N
xi-gamma-Undecalactone 4.067671745 184.1462387 C08571 HMDB0038311 LMFA07040030 PHXATPHONSXBIL-UHFFFAOYSA-N
Met/Cys/Cys 18.66129825 355.068577 0 0 0 TWTNGJMBFRTKEX-FXQIFTODSA-N
Thr/Thr/Ser 15.28507685 343.1146133 0 0 0 ZMYCLHFLHRVOEA-HEIBUPTGSA-N
Isoleucyl-Valine 6.491291696 230.1628502 0 HMDB0028920 0 BCXBIONYYJCSDF-UHFFFAOYSA-N
Undecanoic acid 3.996358678 186.1619514 C17715 HMDB0000947_HMDB00947 LMFA01010011 ZDPHROOEEOARMN-UHFFFAOYSA-N
Lysyl-Valine 13.39982551 245.1739257 0 HMDB0028964 0 YQAIUOWPSUOINN-UHFFFAOYSA-N
2,6-Dioxo-6-phenylhexanoate 22.74376328 220.073624 C03750 0 0 WHAWELFEJQCZFJ-UHFFFAOYSA-N
Quinalphos 3.783158323 298.0545838 C11030 0 0 JYQUHIFYBATCCY-UHFFFAOYSA-N
N-D-Glucosylarylamine 4.756587499 255.110462 C03142 0 0 LKZGXPMJCWRGTC-RMPHRYRLSA-N
Secobarbital 4.669272448 238.1316753 0 HMDB0014562 0 KQPKPCNLIDLUMF-UHFFFAOYSA-N
Asp/Pro/Ser 12.89186225 317.122159 0 0 0 FAUPLTGRUBTXNU-FXQIFTODSA-N
Isoleucyl-Lysine 12.22350881 259.1894708 0 HMDB0028912 0 UWBDLNOCIDGPQE-UHFFFAOYSA-N
sodium dodecyl sulfate 3.695449973 266.1550712 0 0 0 MOTZDAYCYVMXPC-UHFFFAOYSA-N
Tryptophyl-Glycine 8.266756643 261.1110542 0 HMDB0029083 0 UYKREHOKELZSPB-UHFFFAOYSA-N
Phenylalanyl-Aspartate 11.07144395 280.1057859 0 HMDB0028991_HMDB00706 0 HWMGTNOVUDIKRE-UHFFFAOYSA-N
4-Nitrophenyl-3-ketovalidamine 14.44519905 296.1004797 C03995 0 0 JYWZXKMMEIJNKK-IGCXTIMSSA-N
Phenylalanyl-Threonine 7.495863851 266.1266599 0 HMDB0029005 0 NYQBYASWHVRESG-UHFFFAOYSA-N
Threoninyl-Tyrosine 10.01942111 282.1210165 0 HMDB0029073 0 WCRFXRIWBFRZBR-UHFFFAOYSA-N
Vomifoliol 4.206626804 224.141217 C04166_C01760 0 0 KPQMCAKZRXOZLB-KOIHBYQTSA-N
avenolide 3.920099308 240.1360603 0 0 0 UOBYXVHBYDUQMN-JLOHTSLTSA-N
Glu/Ala/Glu 16.61832629 347.13295 0 0 0 LKDIBBOKUAASNP-FXQIFTODSA-N
Ala/Ala/Ala/Asp 13.62745141 346.1486713 0 0 0 PUXHZYMUYAGVOA-XAMCCFCMSA-N
Fenamiphos 14.08283339 303.106395 C18659 HMDB0031787 0 ZCJPOPBZHLUFHF-UHFFFAOYSA-N
Glu/Ser/Val 11.44128514 333.153551 0 0 0 DMYACXMQUABZIQ-NRPADANISA-N
Isotridecenoic acid 3.963634173 212.1775668 0 0 LMFA01030892_LMFA01030045_LMFA01030046_LMFA01030044_LMFA01031195_LMFA01030595_LMFA01031160 GMIPYROQJHDYBM-NSCUHMNNSA-N
N-Undecanoylglycine 4.374574634 243.1833237 0 HMDB13286_HMDB0013286 0 HEUQYIQQCNOXOG-UHFFFAOYSA-N
FA methyl(12:0) dodecanoic acid 3.88179203 214.1933137 0 0 LMFA01020005 YETWOCQNUTWSQA-UHFFFAOYSA-N
N-lactoyl-Tryptophan 9.174531759 322.1163872 0 HMDB0062178 0 AQHJZWISLYVACJ-UFBFGSQYSA-N
gamma-Glutamyltyrosine 13.86387982 310.1165748 0 HMDB0011741_HMDB11741 0 VVLXCWVSSLFQDS-QWRGUYRKSA-N
Valyl-Tyrosine 7.501739943 280.1419521 0 HMDB0029139 0 VEYJKJORLPYVLO-UHFFFAOYSA-N
Dide-O-methylsimmondsin 6.534682174 347.121552 0 HMDB0041207 0 MRQYIJOEUFLPMV-KTAJNNJTSA-N
Rishitin 3.904675337 222.1619772 C09715 HMDB0035593 0 XSCYYIVXGBKTOC-UHFFFAOYSA-N
Ile/Asp/Asp 16.16062103 361.1481698 0 0 0 HVWXAQVMRBKKFE-UGYAYLCHSA-N
Myristic acid 3.829362333 228.2089291 C06424 HMDB0000806_HMDB00806 LMFA01010014_LMFA01010044 TUNFSRHWOTWDNC-UHFFFAOYSA-N
ancymidol 4.478013893 256.1207797 0 0 0 HUTDUHSNJYTCAR-UHFFFAOYSA-N
Tryptophyl-Asparagine 9.814027829 318.1324978 0 HMDB0029078 0 GRQCSEWEPIHLBI-UHFFFAOYSA-N
1-O-Cinnamoyl-beta-D-glucose 4.094270177 310.1052241 C04164 HMDB0030293 0 CJGRGYBLAHPYOM-VOTSOKGWSA-N
Cyclic ADP-ribose 13.67945262 541.0596185 C13050 0 0 BQOHYSXSASDCEA-KEOHHSTQSA-N
Uridine diphosphate glucose 16.69611843 566.0549747 C00029_C00052 HMDB00302_HMDB0062573_HMDB00286_HMDB0000286_HMDB0060079_HMDB0000302 0 HSCJRCZFDFQWRP-LPTOLDDLSA-N
Glu/Met/Met 16.41101065 445.1099855 0 0 0 MCGNJCNXIMQCMN-DCAQKATOSA-N
FA methyl(14:0) 3.811606521 242.2246921 C16665 0 LMFA01020008 XKLJLHAPJBUBNL-UHFFFAOYSA-N
Bay-K-8644 14.07722992 356.0986696 C13758 0 0 ZFLWDHHVRRZMEI-UHFFFAOYSA-N
Lysergic acid 4.168360539 268.1208041 C07541 0 0 ZAGRKAFMISFKIO-LNUXAPHWSA-N
2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole 11.98480602 268.1034784 C11571 0 0 IMUKUMUNZJILCG-UHFFFAOYSA-N
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid 10.12883465 315.1042452 0 HMDB0034767 0 YHAYSIGUKKXZJH-UHFFFAOYSA-N
Pilosine 6.516167886 286.131242 C10610 0 0 DZOVBAVEJYPSLL-JDLVMGNASA-N
Prehumulinic acid 3.903250812 280.1674723 0 HMDB0030148 0 NFUYEMRFZRYITM-UHFFFAOYSA-N
Asn/Gly/Pro/Pro 10.85667805 383.1802798 0 0 0 WQVRLFAVAPKKOJ-DCAQKATOSA-N
2-(4-sulfophenyl)decane 3.70833696 298.1601775 0 0 0 CKICALMPWLOSSS-UHFFFAOYSA-M
dihydroxy-15-oxo-2,3,4,5-tetranor-prostan-1,20-dioic acid 4.526969961 330.1677592 0 0 LMFA03010139 IGRHJCFWWOQYQE-UHFFFAOYSA-N
Ala/Leu/Thr/Ala 13.84234287 374.2160682 0 0 0 BDAGVICMEUTBGG-SVNGYHJRSA-N
Hypogeic acid 3.798978258 254.2246825 C08362 HMDB0035877_HMDB0012328_HMDB0010735_HMDB0037647_HMDB12328_HMDB0003229_HMDB0031053_HMDB0032638_HMDB0002186_HMDB10735_HMDB03229_HMDB02186_HMDB0033791 LMFA01030262_LMFA01030766_LMFA01030058_LMFA01030893_LMFA01030808_LMFA01030264_LMFA01030054_LMFA01030854_LMFA01030260_LMFA01030266_LMFA01030263_LMFA01030894_LMFA01030267_LMFA01030057_LMFA01031081_LMFA01031082_LMFA01030261_LMFA01030265_LMFA01030056_LMFA01030055_LMFA01031190 PJHOFUXBXJNUAC-KTKRTIGZSA-N
FA oxo(16:0) 3.835087685 270.2192959 0 0 LMFA01060050 ZVNHILZUTNYFGT-UHFFFAOYSA-N
Palmitic acid 3.781505806 256.2402188 C00249 HMDB00220_HMDB0000220 LMFA01010046_LMFA01010001 IPCSVZSSVZVIGE-UHFFFAOYSA-N
2-Hydroxyhexadecanoic acid 3.795503611 272.234924 0 HMDB0031057 LMFA01050423_LMFA01050047_LMFA01050422 JGHSBPIZNUXPLA-OAHLLOKOSA-N
Phytuberin 3.896031886 294.1831965 C09709 HMDB0035754 0 YARAJYKHRCCDLG-UHFFFAOYSA-N
Botrydial 3.896688412 310.1783443 C09622 0 LMPR0103640001 SJFIYVCSGNWVPJ-GKKOWQTJSA-N
Uridine diphosphate-N-acetylglucosamine 15.26800002 607.0815815 C00043_C01170_C00203 HMDB00290_HMDB0062760_HMDB00304_HMDB0013112_HMDB0000290_HMDB13112_HMDB0000304_HMDB0060522 LMSL01010002 LFTYTUAZOPRMMI-CFRASDGPSA-N
Asp/Val/Pro/Ser 9.555646718 416.1905073 0 0 0 BJKUVECUGXLVBW-ZPFDUUQYSA-N
N-Undecylbenzenesulfonic acid 3.688584071 312.1759616 0 HMDB0032549 0 UCDCOJNNUVYFKJ-UHFFFAOYSA-N
FA methyl(16:1) 3.775392748 268.2401193 0 0 LMFA01020203 DINXWFVSXJCVPK-JQIJEIRASA-N
Heptadecanoic acid 3.761057237 270.2558256 0 HMDB0002259_HMDB02259 LMFA01010017_LMFA01010048 KEMQGTRYUADPNZ-UHFFFAOYSA-N
Melanin 16.00035352 318.0648948 C05606 HMDB0004068_HMDB04068 0 XUMBMVFBXHLACL-UHFFFAOYSA-N
Ala/Glu/Gln/Glu 16.1912179 475.1916413 0 0 0 MXTROJWBRLBMFL-NAKRPEOUSA-N
Alvaradoic acid 3.767172484 278.2245092 C07289_C06426_C08364_C08315_C06427 HMDB0030962_HMDB01388_HMDB0001388_HMDB0030964_HMDB0030963_HMDB0003073_HMDB03073 LMFA01030339_LMFA01030776_LMFA01030349_LMFA01030144_LMFA01030142_LMFA01030815_LMFA01030154_LMFA01030348_LMFA01030742_LMFA01030351_LMFA01030343_LMFA01031055_LMFA01030143_LMFA01030347_LMFA01030197_LMFA01030773_LMFA01030883_LMFA01030145_LMFA01031047_LMFA01030156_LMFA01030560_LMFA01030777_LMFA01030151_LMFA01030342_LMFA01030353_LMFA01030146_LMFA01030350_LMFA01031030_LMFA01030345_LMFA01030561_LMFA01030153_LMFA01030923_LMFA01030148_LMFA01030344_LMFA01031145_LMFA01140020_LMFA01030341_LMFA01030562_LMFA01030775_LMFA01031029_LMFA01030140_LMFA01030741_LMFA01030152_LMFA01030346_LMFA01030141_LMFA01031039_LMFA01030155_LMFA01030352_LMFA01031135_LMFA01030147_LMFA01031148 VTNSDMZVIKRPSZ-UHFFFAOYSA-N
2-Dodecylbenzenesulfonic acid 3.669482588 326.1914784 0 HMDB0031031 0 WBIQQQGBSDOWNP-UHFFFAOYSA-N
octadecadienoic acid 7.379368857 280.2401519 C04056_C01595_C08459 HMDB0062238_HMDB05048_HMDB03797_HMDB0005048_HMDB0061864_HMDB0000673_HMDB0005047_HMDB0031097_HMDB00673_HMDB0062784_HMDB0003797_HMDB0006270_HMDB05047_HMDB06270 LMFA01030122_LMFA01031083_LMFA02000307_LMFA01030313_LMFA01030333_LMFA01030124_LMFA01030453_LMFA01030114_LMFA01030336_LMFA01030125_LMFA01030302_LMFA01030320_LMFA01030126_LMFA01030310_LMFA01030318_LMFA01030315_LMFA01030565_LMFA01030110_LMFA01030311_LMFA01030308_LMFA01031096_LMFA01030564_LMFA01030568_LMFA01030115_LMFA01030454_LMFA01030299_LMFA01031102_LMFA01031168_LMFA01030309_LMFA01030303_LMFA01030325_LMFA01030455_LMFA01030312_LMFA01030332_LMFA01030128_LMFA01030112_LMFA01030118_LMFA01030572_LMFA01030316_LMFA01030573_LMFA01030569_LMFA01030335_LMFA01030566_LMFA01030119_LMFA01030305_LMFA01030809_LMFA01030116_LMFA01030334_LMFA01030298_LMFA01030123_LMFA01030575_LMFA01030304_LMFA01030323_LMFA01030307_LMFA01030327_LMFA01030117_LMFA01030571_LMFA01030330_LMFA01030314_LMFA01030326_LMFA01030321_LMFA01030127_LMFA01030337_LMFA01030331_LMFA01030306_LMFA01030563_LMFA01030120_LMFA01030567_LMFA01030111_LMFA01030324_LMFA01030322_LMFA01030121_LMFA01030301_LMFA01030319_LMFA01030338_LMFA01030570_LMFA01030113_LMFA01030914_LMFA01030774_LMFA01030328_LMFA01030317_LMFA01031059_LMFA01030297_LMFA01030812_LMFA01031105_LMFA01030329_LMFA01030574 ZKLAMZVXHZVASN-BLWKUPHCSA-N
Oleic acid 4.119358305 282.2557945 C01712_C00712_C08363_C08367 HMDB02080_HMDB0041480_HMDB0002080_HMDB0240219_HMDB03231_HMDB0062242_HMDB0062703_HMDB0062218_HMDB00573_HMDB0003231_HMDB0000207_HMDB0000573_HMDB00207 LMFA01030002_LMFA01030069_LMFA01030062_LMFA01030075_LMFA01030065_LMFA01030067_LMFA01031090_LMFA01030066_LMFA01030061_LMFA01030068_LMFA01030080_LMFA01030078_LMFA01030881_LMFA01030292_LMFA01030293_LMFA01030295_LMFA01030077_LMFA01030810_LMFA01030074_LMFA01030071_LMFA01030081_LMFA01030079_LMFA01030296_LMFA01030076_LMFA01030290_LMFA01030073_LMFA01030064_LMFA01030294_LMFA01030882_LMFA01030070_LMFA01030063_LMFA01030895_LMFA01030291_LMFA01030880_LMFA01030763 ZQPPMHVWECSIRJ-KTKRTIGZSA-N
3-Oxooctadecanoic acid 3.792985501 298.2508548 0 HMDB10736_HMDB0010736 LMFA01060060_LMFA02000240 YQGGUZWHNVQJMF-UHFFFAOYSA-N
Stearic acid 3.74553404 284.27149 C01530 HMDB00827_HMDB0000827 LMFA01010047_LMFA01010018 QIQXTHQIDYTFRH-UHFFFAOYSA-N
2-Hydroxystearic acid 3.781738381 300.2662763 C03042_C03045 HMDB0062549 LMFA01050485_LMFA02000195_LMFA02000120_LMFA01050286_LMFA01050054 KIHBGTRZFAVZRV-UHFFFAOYSA-N
Sphinganine 1-phosphate 7.527494678 381.2641451 C01120 HMDB0001383_HMDB01383 LMSP01050002 YHEDRJPUIRMZMP-ZWKOTPCHSA-N
Phenolsulfonphthalein 7.495892066 354.0560217 C12600 0 0 BELBBZDIHDAJOR-UHFFFAOYSA-N
Antirhine 3.891547836 296.1890114 C09033 0 0 RYMNVEAAYOFGCI-DEYYWGMASA-N
Ala/Ala/Asp/Tyr 11.06015786 438.174839 0 0 0 POMJJCKIMFKZEQ-NUZBWSBOSA-N
Thr/Trp/Pro 8.175742321 402.1901309 0 0 0 VGNKUXWYFFDWDH-HSHDSVGOSA-N
Retinyl ester 3.839985835 302.2245347 C02075 HMDB03598_HMDB0003598 0 WWDMJSSVVPXVSV-YCNIQYBTSA-N
Oxidized glutathione 17.50894743 612.15197 C00127 HMDB0003337_HMDB03337 0 YPZRWBKMTBYPTK-UHFFFAOYSA-N
6,10,14,18-eicosatetraenoic acid 3.770670171 304.240309 C00219 HMDB0060102_HMDB0002177_HMDB01043_HMDB02177_HMDB0001043 LMFA01030689_LMFA01031069_LMFA01030175_LMFA01030390_LMFA01030001_LMFA01030003_LMFA01030392_LMFA01030817_LMFA01030395_LMFA01030816_LMFA01030905_LMFA01030176_LMFA01030391_LMFA01030871_LMFA01030687_LMFA01030389_LMFA01030906_LMFA01030688_LMFA01030173_LMFA01030818_LMFA01030393_LMFA01030394 GBSVAUZPMIQVJE-OSWCZRQLSA-N
Eicosatrienoic acid 3.779763138 306.2558589 C03242_C16522 HMDB0002925_HMDB0031058_HMDB02925_HMDB0010378_HMDB0060039_HMDB10378 LMFA01030765_LMFA01031060_LMFA01030767_LMFA01030159_LMFA01031070_LMFA01030383_LMFA01031085_LMFA01030384_LMFA01030380_LMFA01030385_LMFA01030382_LMFA01030381_LMFA01030158_LMFA01030863_LMFA01030379_LMFA01030157_LMFA01030388_LMFA01030386_LMFA01031078_LMFA01030378 GSAJQEXPENBTRT-NOVKEFSLSA-N
Arachidic acid 3.73669563 312.3028638 C06425 HMDB02212_HMDB0002212 LMFA01010020_LMFA01010049 VKOBVWXKNCXXDE-UHFFFAOYSA-N
Nicotinic acid adenine dinucleotide 14.13960796 664.0934058 C00857 HMDB0001179_HMDB01179 0 SENPVEZBRZQVST-HISDBWNOSA-O
Fenugreekine 13.43322813 663.1090763 0 HMDB0039421 0 LFERELMXERXKKQ-KMXXXSRASA-N
NADP 16.90349116 743.0758845 C00006 HMDB0000217_HMDB00217 0 XJLXINKUBYWONI-NNYOXOHSSA-O
Pro/Pro/Ser/Thr/Thr 16.28085001 501.2434085 0 0 0 ZMXXMULGEMPBQW-FZPJYUBYSA-N
Ala/Ile/Ile/Lys 13.84567376 489.3160486 0 0 0 XZLDEERAUPEGEL-UYLCUJDWSA-N
sn-glycero-3-phospho-N-(palmitoyl)ethanolamine 4.685424974 453.2862171 0 0 0 FIXMIXZULLAMCB-HXUWFJFHSA-M
Eupatocunin 4.168416729 404.1831214 C09437 0 0 JWMHJIFDEKQJQY-RQTLWOOHSA-N
Docosapentaenoic acid (22n-6) 3.759994761 330.256057 0 HMDB13123_HMDB0001976 LMFA01030182_LMFA04000064 AVKOENOBFIYBSA-WMPRHZDHSA-N
Grayanotoxin I 4.078536527 412.2460637 C09103 0 0 NXCYBYJXCJWMRY-XNELDADBSA-N
1-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) 3.799067541 484.2799342 0 0 LMGP04050008 BVJSKAUUFXBDOB-LEWJYISDSA-N
Sulfinpyrazone sulfide 16.04047637 388.1245966 0 HMDB0060943 0 PLGXGMUJUXKCDD-UHFFFAOYSA-N
Aliarin 4'-methyl ether 4.092684214 430.1625665 0 0 LMPK12112856 DKLGTRLGRWKLHB-UHFFFAOYSA-N
Ala/Leu/Trp/Ser 7.496690315 475.2428458 0 0 0 CFRVITSOCWONOX-VKOGCVSHSA-N
Ala/Glu/Ile/Pro/Thr 7.495892066 529.2746086 0 0 0 WMUYDCBTADWQHV-CRADAHJUSA-N
Gly/Lys/Pro/Pro/Val 28.81230442 496.2995895 0 0 0 UFUILNFUKQJWDL-DWRORGKVSA-N
Dibenzo[a,l]pyrene 8.166898905 302.1089442 C19174 HMDB0060116 0 JNTHRSHGARDABO-UHFFFAOYSA-N
Asp/Phe/Pro/His 11.32902033 514.217611 0 0 0 XOGKTPDSLHEBEA-VJANTYMQSA-N
Ala/Asp/Ile/Ile/Gln 28.76810869 558.3004114 0 0 0 PXCOBZIBFLOWJA-RAIGWLFXSA-N
1-(octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) 3.785273676 510.295459 0 0 LMGP04050006 FQQQKGAFQIIGLQ-SNZQZGEVSA-N
1-Stearoylglycerophosphoglycerol 3.752824562 512.3114055 0 HMDB0061697 LMGP04050009 HFJVKBVEKQHVTO-UHFFFAOYSA-N
Ile/Phe/Pro/Pro 7.524265785 472.2691537 0 0 0 QQFSKBMCAKWHLG-MQBSTWLZSA-N
methyl dihydroxy-11R,18-diacetoxy-prostadienoate 4.050165873 468.2723919 0 0 LMFA03010099 DILYBEDJTMAIIY-IJALTSKHSA-N
Gly/Lys/Lys/Met/Arg 14.9031436 618.3626064 0 0 0 SFGIYIKPIBWLPC-VJANTYMQSA-N
Ile/Lys/Gln/Tyr 16.04703003 550.3129554 0 0 0 RTFMYYUJHXRVQU-BTAJCFKJSA-N
Cholesterol sulfate 3.610419998 466.3114801 C18043 HMDB0000653_HMDB00653 LMST05020016 BHYOQNUELFTYRT-DPAQBDIFSA-N
epsilon-Tocopherol 3.817014479 410.3178485 C14154 HMDB0030554 LMPR02020055 FGYKUFVNYVMTAM-NTZRDTQNSA-N
[ST (12:0) homo-seco-cholestatrien-tetrol 15.66701581 488.313019 0 0 LMST03020315 UKQNCFNXBITWKF-JUOPNIRESA-N
Lys/Lys/Trp/Pro 4.649250031 557.3328786 0 0 0 AFWGJVWCLCZTRT-BIHRQFPBSA-N
castasterone 22-O-sulfate 29.00509414 580.2829757 0 0 0 JMSXZQCXTAJBSO-YLNAYWRASA-M
Sulfoacetate 18.73350724 139.9779682 C14179 0 0 AGGIJOLULBJGTQ-UHFFFAOYSA-N
2-Hydroxyethanesulfonate 10.99869834 125.9986235 C05123 HMDB03903_HMDB0003903 0 SUMDYPCJJOFFON-UHFFFAOYSA-N
Dimethylthiophosphate 29.27629542 141.9853928 0 HMDB0061735 0 WWJJVKAEQGGYHJ-UHFFFAOYSA-N
O-Phosphoethanolamine 15.63425255 141.0191267 C00346 HMDB00224_HMDB0000224 0 SUHOOTKUPISOBE-UHFFFAOYSA-N
Lys/Lys/Tyr/Tyr 7.495890299 600.32718 0 0 0 GIMNPLXXBZKFLJ-CQJMVLFOSA-N
Asp/Phe/Asn/Gln/Tyr 3.764538397 685.2695307 0 0 0 SQRVECZIZQWPHM-VUBDRERZSA-N
Adlupone 3.647289121 482.3395473 0 HMDB0032111 0 NHAJHKARKKFXMR-UHFFFAOYSA-N
actinorhodin 17.5305088 634.1336298 0 0 0 VTIKDEXOEJDMJP-WYUUTHIRSA-L
Glu/Phe/Gln/Gln/Tyr 3.785278962 713.3009294 0 0 0 KMWRICBLDMGAIQ-KEOOTSPTSA-N
Pipercyclobutanamide A 3.410888395 570.2720139 0 HMDB0040522_HMDB0036360 0 MWYIPUPDBMGRSR-KSMSJBKCSA-N
N-Palmitoylsphingosine 3.934913997 537.512017 C00195 HMDB0000790_HMDB0004949_HMDB00790_HMDB04949 LMSP02010004 YDNKGFDKKRUKPY-UHFFFAOYSA-N
Phe/Lys/Met/Met/Trp 3.816718126 741.3324636 0 0 0 RCQFTMFPZDSTTD-PZBSVLGOSA-N
PA(16:0/18:2) 3.621876325 672.4733509 C00416 HMDB07860_HMDB0007860 LMGP10010023 YQMUIZXKIKXZHD-UMKNCJEQSA-N
PA(16:0/18:1) 3.638507897 674.4879978 C00416_C13889 HMDB07859_HMDB0007859_HMDB07858 LMGP10010032_LMGP10010007 OPVZUEPSMJNLOM-QEJMHMKOSA-N
PC(29:1) 4.126225455 689.4998098 0 0 LMGP01011365 JCQKWZLUNDUZDT-WMHOIYFHSA-N
Armillatin 3.743455815 656.4288335 0 HMDB0038743 0 SFZLJVNEGHGCDQ-UHFFFAOYSA-N
PA(16:0/20:4) 3.630794699 696.4729349 0 HMDB0114841 LMGP10010025 SPYWWYSOADUXOQ-YABMZCMSSA-N
PE(18:2/16:1) 3.922955269 713.4989156 C00350 HMDB09089_HMDB0009089 LMGP02010659 LGHHSOARZMNIGJ-DFCPKGTFSA-N
PA(18:0/18:2) 3.607023647 700.5027996 C00416 HMDB07865_HMDB0007861 LMGP10010036_LMGP10010962 QYYWMYCDFOLKKH-DAKWMOBOSA-N
PE(16:1/18:1) 4.854753595 715.5170261 C00350 HMDB0008959_HMDB08928 LMGP02010042 QVUWNEQTPVMHQT-RLSIPVDZSA-N
PE(18:0/16:1) 5.6933053 717.530621 C00350 HMDB09055_HMDB0008990 LMGP02010100_LMGP02011204 XQWOAWVAWAXMKM-UHGNNPBBSA-N
Phosphoenolpyruvic acid 18.32372779 167.9823737 C00074 HMDB0000263_HMDB00263 0 DTBNBXWJWCWCIK-UHFFFAOYSA-N
Lactic acid 9.534811578 90.03162657 C00256_C00186 HMDB0001311_HMDB0000190_HMDB0144295_HMDB00190_HMDB01311 LMFA01050002 JVTAAEKCZFNVCJ-REOHCLBHSA-N
Serine 15.61417967 105.0425713 C00065_C00740_C00716 HMDB00187_HMDB03406_HMDB0062263_HMDB0003406_HMDB0000187 LMFA01100045 MTCFGRXMJLQNBG-REOHCLBHSA-N
2-Hydroxy-3-(phosphonatooxy)propanoate 17.44285953 185.9929576 C00197 HMDB00807_HMDB0060180 0 OSJPPGNTCRNQQC-UWTATZPHSA-N
mercapto-2-propanol 3.759168404 92.02939966 0 0 0 FETFXNFGOYOOSP-UHFFFAOYSA-N
Glycerol 3-phosphate 14.8160259 172.0136659 C00093_C00623 HMDB0000126_HMDB00126 0 AWUCVROLDVIAJX-GSVOUGTGSA-N
PS(18:2/16:0) 3.638616649 759.5054489 0 HMDB0012398_HMDB12398 LMGP03010877 DGTSDCHTRVSEKL-AOGDOVIASA-N
PG(34:2) 3.574649115 746.5101307 0 0 LMGP04010485 OKLFBFZTIAAQCG-OPIKARGUSA-N
PS(16:1/18:0) 3.632096488 761.520622 0 HMDB0012367_HMDB12367 LMGP03010211 QRWCPZZFGKGUHF-FQGNUJBYSA-N
PG(34:1) 3.571579145 748.5252171 0 0 LMGP04010457 YIQBSYSBVXVBAC-JYMHUOGFSA-N
Cer(d18:0/22:1) 4.255391238 621.6059044 0 HMDB11766_HMDB0011766 0 AOHMXFJFQLUIJL-RDUWXOKWSA-N
PE(18:1/18:4) 3.979406149 737.4975123 C00350 HMDB0009063_HMDB09191 LMGP02010644_LMGP02010750 UMXDTECRBMWOSU-GPWDKVOISA-N
PE(18:3/P-18:1) 4.05360264 723.5205635 C00350 HMDB09150_HMDB0009182 0 LZKMZMYNPDCEHB-GPCLIJNSSA-N
PE(14:0/22:4) 3.869540379 739.514501 C00350 HMDB0008844_HMDB08844 LMGP02010421 KUPNWZACJRZMJD-SIOSMUJOSA-N
PA(16:0/22:2) 3.703462692 764.5124981 0 HMDB0114845 LMGP10010198 ILCYXWQTDSFKPB-XKKGNKCGSA-N
PE(18:1/18:1) 3.969095612 743.547038 C00350 HMDB09026_HMDB0009059 LMGP02010039_LMGP02010034_LMGP02010052 MWRBNPKJOOWZPW-NYVOMTAGSA-N
PE(18:0/18:1) 4.203793027 745.5612907 C00350 HMDB0008992_HMDB09057 LMGP02010050 ZBKSDVGXOOCETO-QRMPNUHKSA-N
PS(18:3/18:1) 3.631978058 783.5041127 0 HMDB0012412_HMDB12402 LMGP03010874_LMGP03010023 FCMMQVCGAUYOQK-SRXFDEGJSA-N
PS(18:1/18:2) 3.631162275 785.5203532 0 HMDB0012391_HMDB12391 LMGP03010018_LMGP03010958 MWONMGIZXLAUBR-QUBHBNJHSA-N
PS(18:1/18:1) 3.623839489 787.5360436 0 HMDB0012390_HMDB12380 LMGP03010031_LMGP03010030 WTBFLCSPLLEDEM-JIDRGYQWSA-N
PG(18:0/18:2) 3.558786827 774.5405415 0 HMDB10647_HMDB0010605 LMGP04010982_LMGP04010876 JPRWHUSRRGNLOV-KKUBIFFLSA-N
PS(18:1/18:0) 3.626268434 789.5514661 C02737 HMDB10163_HMDB0012389 LMGP03010025_LMGP03010034 VYDABBXFPODZIE-IAJQVIMPSA-N
Cer(d18:1/24:1) 4.056313137 647.621307 C00195 HMDB04953_HMDB0004953 LMSP02010009 VJSBNBBOSZJDKB-KPEYJIHVSA-N
PG(18:0/18:1) 3.55473246 776.5550326 0 HMDB10632_HMDB0010603 LMGP04010961 DLNHWYPDKXOVLH-KBTQSRGQSA-N
PS(O-36:1) 3.893115797 821.5780433 0 0 LMGP03020012 NHFUOLYNPLVMLN-BFCPHGQOSA-N
N-Lignoceroylsphingosine 7.064873598 649.6367348 C00195 HMDB0004956_HMDB00831_HMDB0000831_HMDB04956 LMSP02010012 ZJVVOYPTFQEGPH-UHFFFAOYSA-N
PC(35:6) 3.928425424 763.5144004 0 0 LMGP01011566 VRRBNIYSTZBWNF-PSYSMSQMSA-N
PE(O-18:1/20:4) 4.026304372 751.5528123 C00350 HMDB0005779_HMDB05779 LMGP02030003 URPXXNCTXCOATD-FXMFQVEGSA-N
PS(16:0/22:6) 3.624490343 807.5035128 0 HMDB12362_HMDB0012362 LMGP03010043 PWBBJQOVCTWPIM-FAYDGCQZSA-N
PS(18:1/20:4) 3.621371045 809.5200629 0 HMDB12404_HMDB0012394 LMGP03010359_LMGP03010879 PVENTVZLUAWWEI-OXBTWZGPSA-N
PG(16:0/22:5) 3.554651736 796.5239079 0 HMDB10596_HMDB0010583 LMGP04010225 AUXSCXICKMGRJE-SAQQATFDSA-N
PS(18:1/20:3) 3.614678058 811.5358119 C02737 HMDB10165_HMDB0012393 LMGP03010039_LMGP03010335 HSAQFLIHNUSBEE-LIRCASFMSA-N
PS(O-16:0/22:1) 4.034307901 849.6080337 0 0 LMGP03020015 VWPQWUOQBLUKGD-MDNOYCIOSA-N
1-18:2-2-18:2-monogalactosyldiacylglycerol 4.110141219 794.5558995 0 0 0 JHUJPKVBFXKXPT-UHFFFAOYSA-N
PA(P-42:4) 4.249019302 764.5712702 0 0 LMGP10030085 RLYSMZKMLSAVDA-YNURERCLSA-N
PI(18:2/18:0) 3.634554371 862.556255 C00626 HMDB0009847_HMDB09837 LMGP06010846_LMGP06010009 AXGVJUACAGEWGQ-TYYHIVGOSA-N
PI(14:0/22:1) 3.627919328 864.5722949 0 0 LMGP06010074 PONHAMBNZIFEKT-HLQOLDBXSA-N
PG(18:2/22:4) 3.520252603 822.5408759 0 HMDB10614_HMDB0010656 LMGP04010365_LMGP04010040 YXFXRFOOFHHCFZ-XLLSETQMSA-N
PE-NMe(11M3/11M5) 3.61053598 837.549597 0 HMDB0113777 0 AURQXICYTHREHO-HUESYALOSA-N
PG(18:0/22:5) 3.549545636 824.5552828 0 HMDB10641_HMDB0010613 LMGP04010339 VERJFSNAZVEOPC-IFCQHGPPSA-N
PI(18:1/20:4) 3.622824538 884.5410478 C00626 HMDB0009845_HMDB09855 LMGP06010327 XGZVRASBCZTHNO-QJXGYZSMSA-N
PI(18:2/20:2) 3.622090363 886.5562759 C00626 HMDB0009853_HMDB09815 LMGP06010326_LMGP06010010 KWLSOMXGJQDEIE-BCJFPNFZSA-N
PI(20:0/20:3) 10.32830889 916.603767 0 0 LMGP06010490 MZOUUUMHDQUSRY-JPDDYYPYSA-N
Phosphodimethylethanolamine 14.18575831 169.050361 C13482 HMDB0060244 0 BLHVJAAEHMLMOI-UHFFFAOYSA-N
meso-tartrate 3.844862493 150.0169111 0 0 0 FEWJPZIEWOKRBE-XIXRPRMCSA-L
Diacetyl 4.080525448 86.03688005 C00741 HMDB0003407_HMDB03407 LMFA12000012 QSJXEFYPDANLFS-UHFFFAOYSA-N
Succinic acid 15.33925874 118.0266049 C00042 HMDB0000254_HMDB00254 LMFA01170043 KDYFGRWQOYBRFD-UHFFFAOYSA-N
Malic acid 16.4069094 134.0215511 C00149_C03668_C00497 HMDB0000744_HMDB0000156_HMDB0031518_HMDB00156 0 BJEPYKJPYRNKOW-REOHCLBHSA-N
2-hydroxy-3-(sulfooxy)butanedioic acid 18.38929475 265.9494531 0 HMDB0127958 0 BFZVSMCNHTWZLJ-UHFFFAOYSA-N
Aspartic acid 14.77363688 133.0374981 C00049_C00402 HMDB0062186_HMDB06483_HMDB0006483_HMDB0000191_HMDB00191_HMDB0062501 0 CKLJMWTZIZZHCS-REOHCLBHSA-N
Asparagine 15.35524133 132.0534772 C00152_C01905 HMDB0033780_HMDB0000168_HMDB00168 0 DCXYFEDJOCDNAF-REOHCLBHSA-N
Butyric acid 4.164221755 88.05239728 C00246 HMDB0000039_HMDB00039 LMFA01010004 FERIUCNNQQJTOY-UHFFFAOYSA-N
2,3,4-trihydroxy-butanoic acid 12.40550356 136.0372266 C01620 HMDB00943 LMFA01050097 JPIJQSOTBSSVTP-UHFFFAOYSA-N
Threonine 14.44000218 119.0582452 C05519_C12317_C00188_C00820 HMDB04041_HMDB0000167_HMDB0004041_HMDB00167 0 AYFVYJQAPQTCCC-GBXIJSLDSA-N
DGCC(20:5/20:5) 3.960964939 819.5626004 0 0 LMGL00000133 SHMVZTSAPMILDF-GNEHRQDPSA-N
2,3,4,5-Tetrahydroxypentanoic acid 13.57712943 166.0472694 C01685_C05411_C05412_C00502_C00878 HMDB0060255_HMDB0059750_HMDB00867 0 QXKAIJAYHKCRRA-UHFFFAOYSA-N
2-C-methyl-D-erythritol-2,4-cyclodiphosphate 15.97331934 277.9955341 0 0 0 SFRQRNJMIIUYDI-UHNVWZDZSA-L
3-(Phosphoacetylamido)-L-alanine 15.69936023 288.0359092 C04111 0 0 JSJJKZQTMZKNCS-VKHMYHEASA-N
Ribose 5-phosphate 15.7677358 230.0191039 C00117 HMDB01548_HMDB0001548 0 KTVPXOYAKDPRHY-SOOFDHNKSA-N
2-C-Methyl-D-erythritol 4-phosphate 14.0142984 216.0399571 C11434 0 0 XMWHRVNVKDKBRG-UHNVWZDZSA-N
Orotic acid 10.30263983 156.0171697 C00295 HMDB00226_HMDB0000226 0 PXQPEWDEAKTCGB-UHFFFAOYSA-N
Oxoglutaric acid 16.1261993 146.0215411 C00026 HMDB00208_HMDB0000208 0 KPGXRSRHYNQIFN-UHFFFAOYSA-N
2-oxo-5-chloro-4-pentenoate 6.513105335 150.0079906 0 0 0 DLDRLYFQQZOENB-UHFFFAOYSA-N
4-Oxoproline 14.5766138 129.0426092 C01877 0 0 HFXAFXVXPMUQCQ-UHFFFAOYSA-N
2-Keto-glutaramic acid 10.5419319 145.0374746 C00940 HMDB0001552_HMDB01552 0 COJBGNAUUSNXHX-UHFFFAOYSA-N
Ureidosuccinic acid 17.31735096 176.0433146 C00438 HMDB00828_HMDB0000828 0 HLKXYZVTANABHZ-REOHCLBHSA-N
alpha-Ketoisovaleric acid 7.974928239 116.0472885 C00141 HMDB0000019_HMDB00019 LMFA01020274 QHKABHOOEWYVLI-UHFFFAOYSA-N
2-Hydroxyglutaric acid 15.53646727 148.0371902 C03196_C01087_C02630 HMDB0000606_HMDB00694_HMDB00606_HMDB0000694_HMDB0059655 LMFA01050483 HWXBTNAVRSUOJR-GSVOUGTGSA-N
Glutamic acid 14.4294775 147.0531686 C00217_C00025_C00302 HMDB0000148_HMDB00148_HMDB03339_HMDB0060475_HMDB0003339 0 WHUUTDBJXJRKMK-VKHMYHEASA-N
arabinonate 4.233747786 166.0481 C00545 HMDB00539 0 QXKAIJAYHKCRRA-LKHOQCSESA-N
phosphinomethylisomalate 14.82184737 212.0086246 0 0 0 RZQCPFXISXNJHP-UHFFFAOYSA-N
Carglumic acid 15.44615505 190.0590156 C05829 HMDB0015673_HMDB0062795 0 LCQLHJZYVOQKHU-VKHMYHEASA-N
2-Aceto-2-hydroxybutanoic acid 4.44804128 146.0578583 C00659_C06006 HMDB06900_HMDB0006900 LMFA01050501_LMFA01050383 VUQLHQFKACOHNZ-LURJTMIESA-N
Gluconolactone 12.17176664 178.0476956 C00198 HMDB00150_HMDB0000150 0 PHOQVHQSTUBQQK-SQOUGZDYSA-N
Glucuronate 14.64456316 194.0426146 C00191 HMDB00127 0 AEMOLEFTQBMNLQ-AQKNRBDQSA-N
Alanyl-Serine 13.11884402 176.0796323 0 HMDB0028696 0 IPWKGIFRRBGCJO-UHFFFAOYSA-N
Serylserine 13.13804825 192.0745908 0 HMDB0029048 0 XZKQVQKUZMAADP-UHFFFAOYSA-N
Caproic acid 4.779058661 116.083666 C01585 HMDB00535_HMDB0000535_HMDB0061883 LMFA01010006 FUZZWVXGSFPDMH-UHFFFAOYSA-N
Glucose 17.05309696 180.063456 C00031_C00221 HMDB0000122_HMDB00122 0 WQZGKKKJIJFFOK-GASJEMHNSA-N
Gluconic acid 13.94497097 196.0582782 C00880_C15930_C00257_C00800_C00514_C00770 HMDB03290_HMDB00625 0 RGHNJXZEOKUKBD-UHFFFAOYSA-N
2-Amino-2-deoxy-D-gluconate 17.05240922 195.0743171 C03752 0 0 UFYKDFXCZBTLOO-UHFFFAOYSA-N
Hexose phosphate 17.45008797 260.0297069 C02965_C02962 0 0 NBSCHQHZLSJFNQ-UHFFFAOYSA-N
Glucosamine 6-phosphate 16.49746989 259.0458184 C00352 HMDB0001254_HMDB01254 0 XHMJOUIAFHJHBW-UKFBFLRUSA-N
Polypropylene glycol (m w 1,200-3,000) 7.502027517 134.0942873 0 HMDB0032478 0 DUFKCOQISQKSAV-UHFFFAOYSA-N
Mannitol 13.78179118 218.0556473 C00392 HMDB0000765_HMDB00765 0 FBPFZTCFMRRESA-KVTDHHQDSA-N
Glycerophosphoglycerol 12.48370608 246.050382 C03274 0 0 LLCSXHMJULHSJN-UHFFFAOYSA-N
Sorbitol-6-phosphate 15.16600792 262.0454209 C00644_C02810_C01096 HMDB0005831_HMDB01530_HMDB05831 0 GACTWZZMVMUKNG-UHFFFAOYSA-N
Hydantoin-5-propionic acid 15.39379117 172.0484443 C05565 HMDB0001212_HMDB01212 0 VWFWNXQAMGDPGG-UHFFFAOYSA-N
Dihydro-4,4-dimethyl-2,3-Furandione 7.498728987 128.0473476 C01125 0 0 HRTOQFBQOFIFEE-UHFFFAOYSA-N
Citric acid 18.90480444 192.0270756 C00158 HMDB0000094_HMDB00094 0 KRKNYBCHXYNGOX-UHFFFAOYSA-N
2,3,4,5-Tetrahydropiperidine-2-carboxylate 7.498504878 127.0632839 C00450 HMDB0062589_HMDB0059657_HMDB12130_HMDB0012130 0 CSDPVAKVEWETFG-UHFFFAOYSA-N
Isopropylmaleate 4.812388434 158.0578764 C02631 HMDB12241_HMDB0012241 0 NJMGRJLQRLFQQX-HYXAFXHYSA-N
N-Acetylglutamic acid 14.14890805 189.0636889 C00624 HMDB01138_HMDB0001138 0 RFMMMVDNIPUKGG-UHFFFAOYSA-N
beta-aspartyl-L-alanine 16.36257619 204.0746224 0 HMDB0011162_HMDB11162 0 ARSVRKCVNFIICJ-UHFFFAOYSA-N
beta-aspartyl-L-serine 16.24507275 220.0694425 0 HMDB0011168_HMDB11168 0 NXUUVXVCYTVIQQ-UHFFFAOYSA-N
FA oxo(7:0) 4.786377528 144.0786254 0 0 LMFA01060011 IDDYNNYMUPHFMO-UHFFFAOYSA-N
Quinic acid 12.64323176 192.0633684 C06746_C00296 HMDB03072_HMDB0003072 0 AAWZDTNXLSGCEK-RKGSPJAZSA-N
Alanyl-Asparagine 13.00915522 203.0905544 0 HMDB0028682 0 CCUAQNUWXLYFRA-UHFFFAOYSA-N
1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol 13.63807807 219.0851036 C04673 0 0 MMPAYJAQJWVMJV-LVBGKUAWSA-N
N-Acetyl-L-methionine 7.496711383 191.0616067 C02712 HMDB11745_HMDB0011745 0 XUYPXLNMDZIRQH-UHFFFAOYSA-N
N-Acetylornithine 9.045211364 174.1003198 C00437 HMDB0003357_HMDB03357 0 JRLGPAXAGHMNOL-LURJTMIESA-N
Threoninyl-Serine 12.17372196 206.0902041 0 HMDB0029070 0 GXDLGHLJTHMDII-UHFFFAOYSA-N
2-Methylhexanoic acid 4.466949949 130.099366 0 HMDB0031594 LMFA01020080 CVKMFSAVYPAZTQ-UHFFFAOYSA-N
Sedoheptulose 7-phosphate(2-) 16.37922454 290.0403715 C05382 HMDB0062754 0 JDTUMPKOJBQPKX-UHFFFAOYSA-N
Benzoic acid 7.500033304 122.0367413 C00539_C00180 HMDB0001870_HMDB01870 0 WPYMKLBDIGXBTP-UHFFFAOYSA-N
Trigonelline 7.503915753 139.0632943 C01004 HMDB0000875 0 WWNNZCOKKKDOPX-UHFFFAOYSA-N
Dopamine 7.485000677 153.0789707 C03758 HMDB0000073_HMDB00073 0 VYFYYTLLBUKUHU-UHFFFAOYSA-N
kifunensine 15.52685799 268.0461968 0 0 0 OIURYJWYVIAOCW-RWOPYEJCSA-N
beta-aspartyl-L-aspartic acid 17.64521045 248.0645735 0 HMDB11163_HMDB0011163 0 KXAWLANLJYMEGB-UHFFFAOYSA-N
Asparaginyl-Aspartic acid 16.01802898 247.0803847 0 HMDB0028727 0 HZYFHQOWCFUSOV-UHFFFAOYSA-N
Retronecine 4.726792753 155.0946643 C06177_C10321 0 0 HJSJELVDQOXCHO-HTQZYQBOSA-N
gamma-Glutamylalanine 15.1658738 218.0902402 C03740_C03738 HMDB06248_HMDB0006248_HMDB0036301 0 WQXXXVRAFAKQJM-WHFBIAKZSA-N
beta-aspartyl-L-threonine 15.6782868 234.0851417 0 HMDB11169_HMDB0011169 0 XPMVVZFGFJOFSL-UHFFFAOYSA-N
Asparaginyl-Asparagine 13.80240082 246.0963279 0 HMDB0028726 0 RJUHZPRQRQLCFL-UHFFFAOYSA-N
Suberic acid 6.521604344 174.0891502 C08278 HMDB00893_HMDB0000893 LMFA01170001 TYFQFVWCELRYAO-UHFFFAOYSA-N
N-a-Acetylcitrulline 12.17699826 217.1061051 C15532 HMDB0000856_HMDB00856 0 WMQMIOYQXNRROC-UHFFFAOYSA-N
Ala/Gly/Ser 12.66315961 233.1011041 0 0 0 NBTGEURICRTMGL-WHFBIAKZSA-N
N-Acetylleucine 4.826656041 173.1052615 C02710 HMDB0011756_HMDB11756 0 WXNXCEHXYPACJF-ZETCQYMHSA-N
N6-Acetyl-N6-hydroxy-L-lysine 9.404436881 204.1109731 C03955 0 0 YXKGOSZASIKYPU-ZETCQYMHSA-N
Threoninyl-Threonine 11.13990703 220.1057677 0 HMDB0029071 0 DSGIVWSDDRDJIO-UHFFFAOYSA-N
N-Acetylglucosamine 6-phosphate 14.86108939 301.0560753 C00357 HMDB02817_HMDB0002817_HMDB01062 0 BRGMHAYQAZFZDJ-PVFLNQBWSA-N
Caprylic acid 4.228254368 144.1149874 C06423 HMDB0062511_HMDB00482_HMDB0000482 LMFA01010008 WWZKQHOCKIZLMA-UHFFFAOYSA-N
Lysyl-Glycine 16.77663863 203.1270557 0 HMDB0028951 0 HGNRJCINZYHNOU-UHFFFAOYSA-N
15(R)-hydroperoxy-EPE 10.37151107 238.0985832 0 HMDB0062295 0 JKMHFZQWWAIEOD-UHFFFAOYSA-N
Phenylacetaldehyde 4.341946411 120.0572496 C00601 HMDB0006236_HMDB06236 0 DTUQWGWMVIHBKE-UHFFFAOYSA-N
Phenylacetic acid 5.946014358 136.0523972 C07086 HMDB0000209_HMDB00209 0 WLJVXDMOQOGPHL-UHFFFAOYSA-N
Polystyrene sulfonate 3.665507231 184.0192245 0 HMDB0015435 0 MAGFQRLKWCCTQJ-UHFFFAOYSA-N
Phenylalanine 9.727456665 165.078931 C00079_C02265 HMDB0000159_HMDB00159 0 COLNVLDHVKWLRT-QMMMGPOBSA-N
Tyrosine 12.681607 181.0738781 C06420_C00082_C01536 HMDB0000158_HMDB00158 0 OUYCCCASQSFEME-QMMMGPOBSA-N
3'-UMP 14.94730797 324.0358125 C01368 HMDB0060282 0 FOGRQMPFHUHIGU-XVFCMESISA-N
N-Succinyl-L-glutamate 14.2861334 247.0694382 C05931 0 0 JCNBNOQGFSXOML-YFKPBYRVSA-N
Uridine 5'-diphosphate 16.86960792 404.0019484 C00015 HMDB0000295_HMDB00295 0 XCCTYIAWTASOJW-XVFCMESISA-N
5,6-Dihydrouridine 13.83445076 246.08485 0 HMDB00497_HMDB0000497 0 ZPTBLXKRQACLCR-XVFCMESISA-N
Cytidine monophosphate 15.84886068 323.0517327 C00055 HMDB00095_HMDB0000095 0 IERHLVCPSMICTF-XVFCMESISA-N
Serylhistidine 12.29994127 242.1014515 0 HMDB0029041 0 YZMPDHTZJJCGEI-UHFFFAOYSA-N
Ala/Asp/Gly 15.69579559 261.0960459 0 0 0 KIUYPHAMDKDICO-WHFBIAKZSA-N
N2-Succinyl-L-ornithine 13.70178597 232.1058331 C03415 HMDB0001199_HMDB01199 0 VWXQFHJBQHTHMK-LURJTMIESA-N
Glutamylthreonine 14.72347278 248.1008618 0 HMDB0028829 0 JSIQVRIXMINMTA-ZDLURKLDSA-N
FA methyl (8:1) 4.342817401 156.1150469 0 0 LMFA01020103 GZECLTXOPLOEJY-SOFGYWHQSA-N
FA oxo(9:0) oxo-nonanoic acid 4.645039832 172.1099332 0 0 LMFA01060022 SHDOPXQMNJDYDK-UHFFFAOYSA-N
Ala/Ala/Ala 10.15537987 231.1217738 0 0 0 BYXHQQCXAJARLQ-ZLUOBGJFSA-N
Ala/Ala/Ser 11.89487026 247.1163477 0 0 0 YYSWCHMLFJLLBJ-ZLUOBGJFSA-N
Isoleucyl-Alanine 7.494102732 202.1316526 0 HMDB0028900 0 RCFDOSNHHZGBOY-UHFFFAOYSA-N
FA methyl(8:0) 4.090584056 158.1306167 0 0 LMFA01020270_LMFA01020002 GPOPHQSTNHUENT-UHFFFAOYSA-N
Lysyl-Serine 16.45772293 233.1375539 0 HMDB0028960 0 YSZNURNVYFUEHC-UHFFFAOYSA-N
Hippuric acid 6.405638604 179.0582046 C01586 HMDB0000714_HMDB11723_HMDB0062583 0 QIAFMBKCNZACKA-UHFFFAOYSA-N
Monomethyl sulfate 8.830568043 111.9829795 C02704 0 0 JZMJDSHXVKJFKW-UHFFFAOYSA-N
monomer 13.2956819 124.9093065 0 0 0 AEIXRCIKZIZYPM-UHFFFAOYSA-M
METABOLITES_END
#END