#METABOLOMICS WORKBENCH Ghizal_20220316_213600 DATATRACK_ID:3129 STUDY_ID:ST002107 ANALYSIS_ID:AN003447 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 2)
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 - 3D7_glu_neg_1 cell_type:iRBC | treatment:DMSO RAW_FILE_NAME=3D7_glu_neg_1
SUBJECT_SAMPLE_FACTORS - 3D7_glu_neg_2 cell_type:iRBC | treatment:DMSO RAW_FILE_NAME=3D7_glu_neg_2
SUBJECT_SAMPLE_FACTORS - 3D7_glu_neg_3 cell_type:iRBC | treatment:DMSO RAW_FILE_NAME=3D7_glu_neg_3
SUBJECT_SAMPLE_FACTORS - 3D7_glu_pos_1 cell_type:iRBC | treatment:Glucosamine RAW_FILE_NAME=3D7_glu_pos_1
SUBJECT_SAMPLE_FACTORS - 3D7_glu_pos_2 cell_type:iRBC | treatment:Glucosamine RAW_FILE_NAME=3D7_glu_pos_2
SUBJECT_SAMPLE_FACTORS - 3D7_glu_pos_3 cell_type:iRBC | treatment:Glucosamine RAW_FILE_NAME=3D7_glu_pos_3
SUBJECT_SAMPLE_FACTORS - M17_glu_neg_1 cell_type:iRBC | treatment:PfAM17-HAglmS RAW_FILE_NAME=M17_glu_neg_1
SUBJECT_SAMPLE_FACTORS - M17_glu_neg_2 cell_type:iRBC | treatment:PfAM17-HAglmS RAW_FILE_NAME=M17_glu_neg_2
SUBJECT_SAMPLE_FACTORS - M17_glu_neg_3 cell_type:iRBC | treatment:PfAM17-HAglmS RAW_FILE_NAME=M17_glu_neg_3
SUBJECT_SAMPLE_FACTORS - M17_glu_pos_1 cell_type:iRBC | treatment:PfAM17-HAglmS +Glucosamine RAW_FILE_NAME=M17_glu_pos_1
SUBJECT_SAMPLE_FACTORS - M17_glu_pos_2 cell_type:iRBC | treatment:PfAM17-HAglmS +Glucosamine RAW_FILE_NAME=M17_glu_pos_2
SUBJECT_SAMPLE_FACTORS - M17_glu_pos_3 cell_type:iRBC | treatment:PfAM17-HAglmS +Glucosamine RAW_FILE_NAME=M17_glu_pos_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 and
CO:COLLECTION_SUMMARY parasite cultures were only treated with GlcN. 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 and
TR:TREATMENT_SUMMARY parasite cultures were only treated with GlcN. 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 and
SP:SAMPLEPREP_SUMMARY parasite cultures were only treated with GlcN. 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 RS
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 3D7_glu_neg_1 3D7_glu_neg_2 3D7_glu_neg_3 3D7_glu_pos_1 3D7_glu_pos_2 3D7_glu_pos_3 M17_glu_neg_1 M17_glu_neg_2 M17_glu_neg_3 M17_glu_pos_1 M17_glu_pos_2 M17_glu_pos_3
Factors cell_type:iRBC | treatment:DMSO cell_type:iRBC | treatment:DMSO cell_type:iRBC | treatment:DMSO cell_type:iRBC | treatment:Glucosamine cell_type:iRBC | treatment:Glucosamine cell_type:iRBC | treatment:Glucosamine cell_type:iRBC | treatment:PfAM17-HAglmS cell_type:iRBC | treatment:PfAM17-HAglmS cell_type:iRBC | treatment:PfAM17-HAglmS cell_type:iRBC | treatment:PfAM17-HAglmS +Glucosamine cell_type:iRBC | treatment:PfAM17-HAglmS +Glucosamine cell_type:iRBC | treatment:PfAM17-HAglmS +Glucosamine
methacrylate 3383546.75 2976813 2377778.25 3176988 2367422.75 3266299.75 3159916.75 2995232.75 4035412 3290641 3652077.5 2754542.25
Dihydroxyacetone 177623 198104.125 73934.96875 124254.5625 157138.75 152569.5938 207842.9219 105421.4297 269421.4688 188853.1719 179261.7344 335550.1563
Lactic acid 312026.0625 417750.9688 315685.4063 802056.0625 1004396.125 648160.875 2129463.75 1085949.875 1311997.25 1785138 2392357.25 1914149.25
Glycerol 75521.46094 50537.92188 36727.49609 105283.3047 75592.14844 116541.2188 68084.17188 53533.48828 148044.75 84241.75781 69588.25 66922.42969
Phenol 304792.4063 305074.2813 279672.6563 309784.6875 261527.9531 322342.3438 308470.2188 304700.8438 336014.5938 303301.0625 314246.7188 311106.5
Sulfate 855665.875 991092.5 734700.75 744981.125 823000.6875 740494.4375 1041683.5 1084451.875 763396.875 653814.0625 751512.4375 814829.3125
Hydrogen phosphate 18800000 27400000 22900000 22800000 33900000 24300000 21300000 22700000 17500000 17900000 19600000 18400000
Hexanal 292144.75 518177.4688 464705.2188 450828.9063 351519.5 471728.4688 384720.9375 558788.8125 489726.5938 317593.875 213882.3594 375986.5938
methyl pyruvate 168316.3438 126827.0625 150124.1563 168250.7813 151225.9375 201013.875 158908.375 182378.4844 217967.1406 180207.9375 180740.4375 160697.5156
2-Methyl-3-oxopropanoic acid 83742.83594 133689.2656 46949.6875 71070.75781 79759.53906 71743.625 88660.00781 43628.38672 154155.3906 89512.33594 110903.1484 196989.8281
2-Ketobutyric acid 601823.5 1240155 75046.52344 1108996.625 915609.75 354971.9063 1013902.563 74678.25 1342274.625 420182.3438 691208.3125 1234615.25
Valeric acid 2874212.5 2578854 2529708 2568760.25 2689060.25 2455224.25 2325397 2547482.5 2075105 2535755 2571274.25 3224929.25
selenium dioxide 194224.75 202896.9219 199476.4531 180089.4531 187167.9844 230718.0313 182091.1406 221726.6719 187184.5938 166488.375 144009.5938 148650.4844
Hydroxymethylphosphonate 155768.5469 256332.3594 236994.9219 286130.6563 319058.5625 147268.5781 234775.6719 236898.4688 174494.8906 211365.5 251619.7813 201917.6406
Uracil 89577.49219 199688.6094 169056.6094 176634.4063 187510.9219 29273.85547 114353.4141 136440.9844 78634.76563 68805.78906 98517.14844 55891.35938
3-Amino-2-piperidone 9121.838867 29030.44727 27004.91602 23180.22266 43831.73438 0 56730.5 69093.61719 49060.38672 139714.2344 180129.6094 149319.7031
Acetamidopropanal 19455.83594 28187.68945 29526.28125 29305.0957 29491.66016 15574.66211 47087.66797 46572.07813 38085.53906 106763.5781 127890.1094 101999.7031
Methylacetoacetic acid 3827118.75 3645125.75 2840139.75 3955393.5 2995895.75 3894118 4223446 3616762.5 4918789.5 4371621 4423342.5 3473140.25
5-Aminopentanamide 5095.880371 7008.263184 7036.07373 6139.188477 10877.8916 0 9021.989258 8810.30957 6838.890625 80330.28125 105766.7031 106723.4063
Aspartate-semialdehyde 29754.56641 27172.57031 25852.85938 28591.76758 29512.18164 16888.72852 36085.08984 25184.02344 29201.63281 84437 123976.6094 59333.57031
Succinic acid 179500.5781 310829.0625 300202.625 408844.375 474440.4688 344667.0313 263144.0313 224913.9531 248999.0938 318903.2813 440798.2188 292107.9063
Phenylacetaldehyde 2870531.5 2496892.75 2240482 2729361.25 2023915.625 2902179 2790972.75 2815953.25 3418159.75 3078363.75 3132894 2532474.5
2-Hydroxyethanesulfonate 241081.0625 484578.0625 357853.5625 839423.8125 922524.875 1848836.625 902025.6875 638965.25 605742.125 905002.125 1206787.375 829213.375
2-octenal 2075742.5 2465731 4338989 4684855.5 3031485.75 3859125 1556923.375 4503483.5 3765439 2148114 2296009.25 2517234.5
Sulcatone 186995.0625 234932.3594 345104.9063 396806.6875 258195.7656 293894.1875 157513.5156 300958.2813 320129.125 200206.4375 184463.4219 182863.9375
Dihydro-4,4-dimethyl-2,3-Furandione 291305.3125 516291.5313 324063.125 401848.1875 434687.3438 423329.875 543161.6875 406417.4063 195048.5625 394920.6875 246157.3906 238125.1094
Ketoleucine 122649.0234 132611.9063 96691.98438 128384.1563 117961.6328 133698.8594 142335.8906 117017.4297 144797.2344 151224.0625 218506.7969 168878.2344
Ureidopropionic acid 50674.91406 79606.48438 82617.71094 69263.53125 108441.8594 36825.24609 65102.50391 89691.25781 63481.92578 54176.8125 82270.34375 64347.60156
(2R,4S)-2,4-Diaminopentanoate 124850.7422 246624.0313 246114.0781 178968.1719 308567.9375 55543.08984 170480.9063 214720.0313 156228.9844 142026.7969 174506.4063 153190.625
Aspartic acid 10200000 19600000 19600000 14700000 17800000 7626678.5 14500000 17400000 14400000 13800000 17300000 14100000
Malic acid 1128946.25 2357510.5 1976788.25 2943881.75 3442632.75 2077139.875 2740758.75 1784865.875 2306194.75 2660246.75 2914882.25 2557215
2,3,4-trihydroxy-butanoic acid 107156.8672 120995.1953 134537.9375 328619.8125 310774.0938 417715.1875 233514.9375 184998.0781 204994.7188 433850.1563 516132.1875 399135
Phenylacetic acid 25800000 31000000 3480957.75 33300000 21800000 10200000 25700000 2470861 44700000 21100000 33700000 54600000
4-Hydroxyphenylacetaldehyde 5299720.5 5016863.5 1161580.5 6677819 4348979.5 2303578 3755391.25 1117874.125 6713425 2172588.5 2335005 3475985.75
4-Methylbenzoic acid 6808143.5 8490402 814705 8083617 5061862.5 2780781.5 7085814.5 714882.625 13900000 6208459 8304791.5 15000000
Phenyl acetate 2531878.75 3268392.25 337844.3125 3161738.25 19300000 1207562.75 3019535.75 281590.6563 5864174.5 2458420.5 3737966.25 6566779.5
Trigonelline 4230763.5 6610651 7987049 8989816 8229309.5 4997390.5 7353338 6452007 6027035.5 6511479 8101874.5 6331167
Sulfoacetate 96402.85156 86268.75 79995.15625 114474.2656 119367.3359 656883.4375 83769.6875 89894.71875 107391.9297 107102.1484 153206.4531 106859.7734
N-Nitrosoproline 55665.58594 95941.53906 76798.23438 74307.78906 91743.1875 59651.94531 100081.4063 64719.14844 96527.39844 61259.73047 83804.90625 97440.78125
Oxoglutaric acid 760054.1875 2070923.75 1555727.625 4407794.5 3959637.25 1401056.875 1918357.375 1182924.625 1240438.125 1473337.125 1846069.875 1460242.375
2-Aceto-2-hydroxybutanoic acid 1192151.625 946909.8125 865427.0625 1032539.375 616224.6875 952356.1875 1259672 1195844.125 1488824 1404310 1486478.5 1004379.5
Alanylglycine 74535.46094 151699.3281 155292.8594 115309.9453 230110.5156 18222.0293 95159.02344 119468.2422 102197.5625 128956.1797 175665.2656 155382.375
Ureidoisobutyric acid 27926.29297 54220.89844 84330.22656 41515.38672 53057.61328 0 48157.35156 79844.60156 64197.76953 122057.3125 145449.875 104304.3359
FA hydroxy(7:0) 380950.375 109624.8828 181932.5313 149786.1094 106316.3125 99586.125 153629.875 125062.4375 366587.6875 195124.1094 210666.4063 127031.0625
O-Acetylserine 82084.71094 218517.6094 178250.6406 243292.6875 280873.25 108574.1484 200296.7344 250579.9688 213923.4219 1823660.25 2619736 1759565.75
2-Hydroxyglutaric acid 499973.6563 683310.5 593852 1138145 1192956.625 2171713.5 1299553.375 998662.75 883867.5625 1123446.375 1424945.75 921806.0625
3-carboxy-2,3-dihydroxypropanoate 362135.8125 353512.0313 345902.8125 351176.0625 359920.6563 356426.375 356376.5938 365836.0938 339430.4688 346583.9063 345570.4063 345080.9063
Hydrocinnamic acid 261015.8125 203038.5938 183738.9063 262217.875 157390.75 245149.6406 228695.7188 207254.4219 316667.3125 287601.2188 274017.0938 207805.1406
(acetamidomethyl)phosphonate 98704.45313 151912.7031 184108.3281 144448.0313 137404.2344 29234.1875 68210.11719 72390.75781 70934.98438 120582.6016 141027.5938 101545.2188
3-sulfopropanoate 502449.625 369272.1875 325201.9063 390333.6875 423883.9688 701315.4375 357552.5938 402811.25 357263.2188 625364.25 788726.375 359868.6875
Orotic acid 61873.95703 141514.1719 138758.9219 145711.0156 162636.2969 27105.99805 156373.2188 79491.67969 86282.14844 90320.35938 167992.2813 78766.70313
4,5-Dihydroorotic acid 43263.61719 86117.97656 83253.46094 90393.25 89991.75 15317.50977 104365.0781 77856.41406 93433.07813 138896.375 196764.125 138299.0781
Alpha-Ketooctanoic acid 452921.5313 349527.7188 297081 325417.7813 177968.1563 370837.7188 437376.375 411681.625 280864.4375 508432.1875 468731.9375 418042.1563
Alanyl-D-alanine 38005.05078 140834.625 215605.3438 57834.65625 107421.9688 8183.645996 88152.76563 252471.5938 124374.9453 139122.2188 180653.2813 166996.6875
Glycyl-Serine 55509.35547 124735.2578 115899.5234 83393.35938 137763.2188 0 90880.21875 124719.0156 139184.9688 163688.7344 192272 197387.1875
Rhamnulose 214406.0625 380716.4063 49285.13281 277421.9688 285997.7188 167960.7656 287086.1875 32377.91992 466710.25 203210.75 235533.875 518906.4063
4-Pyridoxolactone 356123.625 432113.25 227788.5625 330041.625 329961.25 288829.6875 355697.0313 228015.8594 496468.6563 335964 327270.4688 444122.0938
2,3,4,5-Tetrahydroxypentanoic acid 88543.71094 110079.9375 127436.5 167364.25 142525.5625 265106.3125 217685.8438 142543.6719 148949.8438 198697.7656 205385.6563 161305.25
3-deoxy-D-galactose 179846.1875 464103.7813 8385.489258 187908.2031 291948.5938 120645.8516 258929.9531 0 563986.4375 204881.9688 219221.8125 688228.6875
3-Phosphonopyruvate 41532.05469 93650.82813 109831.3906 74252.58594 55230.73828 80086.13281 104198.6641 87021.9375 78277.51563 79912.23438 99971.83594 122377.9609
Uric acid 0 99823.34375 18375.25977 100372.0547 292149.9375 354310.125 50369.08984 71041.96875 45323.10938 43117.02734 59206.94922 67237.51563
Phosphodimethylethanolamine 369409.2188 564561.8125 630023.875 551820.5 554258.125 137052.3281 593128.0625 565928.0625 538739.9375 634082.25 765955.75 620176.6875
Glycerol 3-phosphate 295251.8438 534730 525722.1875 1188033.75 1128954.75 683350.25 568672.6875 421560.5313 432806.5 1158241.25 1310619.75 1180149.75
Hydantoin-5-propionic acid 71916.71094 125016.0234 123938.9297 103854.2734 134431.8281 48031.125 103031.0234 165711.9531 91714.5625 303880.625 343545.6563 339736.7188
9-Oxo-nonanoic acid 271860.3125 207708.0469 210759.8906 221018.625 220577.5781 299125.375 242832.0781 275303.4063 321872.8125 260242.6406 336558.625 256693.5313
FA oxo(9:0) oxo-nonanoic acid 573689.625 502760.1563 586962.1875 809746.8125 411593.0938 593154.25 604631.75 621859.125 681512.75 759280.5625 564097.8125 477763.6563
Capric acid 548888 413489.5625 373608.6875 394738.9063 379354.4688 808685.75 386080.7188 492760.5 706690.9375 539729.125 503431.0313 572172.875
Hexanoylglycine 83989.69531 78847.14063 82228.02344 51734.72656 47015.80859 76033.19531 74473.07031 72716.61719 71132.25781 85619.99219 116361.5469 111176.4141
FA hydroxy(9:0) hydroxy-nonanoic acid 185414.4375 103481.1719 99845.30469 143282.4063 93722.78125 67738.74219 66070.17969 122436.1328 197833.2813 67759.15625 131173.6406 124684.8438
N5-formyl-N5-hydroxy-L-ornithine 101657.3203 221957.5938 295932.7813 172824.8281 742504.375 0 207936.4844 283103.75 224009.9531 188884.1875 255606.3906 213092.5156
Alanyl-Serine 125239.8906 338131.625 443303.3438 163356.1094 271626.1875 0 244573.1719 586576.625 285819.0313 242502.8438 343210.75 280598.5
4-Hydroxy-4-methylglutamate 36720.875 90154.07813 82764.57813 62781.73828 251768.75 84706.51563 58637.19531 67777.625 51451.86328 41612.86328 65373.95703 53026.56641
2-Keto-3-deoxy-D-gluconic acid 49330.73828 66147.44531 51069.01953 118934.5547 96815.3125 195936.8438 102610.6953 65543.84375 57639.02734 81609.03906 94573.27344 79060.42188
5-deoxy-D-glucuronate 107065.9766 133631.2969 130362.0313 447268.0625 421895.7188 924748.5625 318062.3438 224037.0156 189378.2969 447245.7813 563558.125 378111.25
FA hydroxy(12:1) 280410.75 204939.25 213239.4219 287146 191810.3438 254483.8438 217789.1406 275347.7813 321655.6875 250174.4531 307576.4375 242380.1406
Methyleugenol 995467.125 979576 1037674.625 1060029.25 987016.3125 1093812.875 1065761.5 1008461.563 978597.5 1051216.625 1091772.25 1078554.125
Hippuric acid 86840.85938 201096.2344 160448.2188 167753.375 284457.3438 100272.875 237015.25 238710.0156 139336.7344 158771.6406 222401.6875 158571.2969
Galactose 684967.8125 910784.0625 720046.125 1833438 1709990 3298070.75 1694478.125 918672.25 1370078.625 1714644.625 2250476.5 1537541.625
myo-Inositol 121737.0781 217257.0313 202065.6563 320560.6563 359197.125 375079.9688 255487.6406 233752.0156 217123.4688 453765.2813 579958.5 482298.4688
Polystyrene sulfonate 186852.0625 45931.80859 213047.8125 140520.9375 84918.3125 341383.9375 128861.4922 0 171264.7031 232147.3906 292943.0938 331585.5938
2-Hydroxy-3-(phosphonatooxy)propanoate 341991.4375 1089259.75 488076.3125 501880.4375 3529470.5 160936.1406 374065.8125 565721.8125 253671.0938 375008.5 458185.1563 430581.625
7,8-diketopelargonate 150783.5313 106931.0391 141884.4063 189211.9063 132649.4063 177474.375 185978.2031 167561.5625 143867.9063 172217 144466.1406 146008.2656
Undecanoic acid 146014.6563 114960.0547 79590.52344 100758.7578 107192.6016 327064.4688 167486.4063 133738.1406 157181.7813 142710.0938 163532.5313 114911.875
Indoleacrylic acid 42692.54297 61947.33984 53189.76563 111419.0078 116075.8203 227149.9531 154605.0938 83463.35938 76431.5625 99872.22656 117839.8359 96371.07031
2-Hydroxydecanoate 189476.1875 120174.9453 68840.50781 132464.4063 83315.0625 76304.22656 110604.8125 120563.9453 197217.6094 120639.5078 117710.0078 120716.1484
N-Amidino-L-glutamate 30941.5332 105213.7969 74993.32031 50750.25781 104075.2422 0 61919.45703 88579.14844 74339.48438 123872.2266 148238.4688 128016.1406
Carglumic acid 488770 675115.8125 796187.0625 679132.4375 574506.5 80170.51563 1161674.75 1097708.875 1066927.75 1615485.25 1944350.875 1634420.875
2-carboxy-L-xylonolactone 82989.40625 105181.1094 130058.875 127785.75 313673.1875 105459.4375 135568.4531 135998.5156 144262.4844 102067.1406 113088.2891 92848.52344
Quinic acid 56349.08203 74700.10938 68632.9375 133154.7344 122191.7891 245055.9375 151656.4688 106896.4688 94302.50781 107367.75 139473.2813 101284.5547
Phenylacetylglycine 69471.30469 88884.95313 91476.44531 114861.3438 106673.7578 73110.25781 89621.71875 92875.25781 75846.75 91503.08594 111361.4922 105916.7344
idopyranuronate 19946.02148 28683.32813 9929.597656 198416.0156 203140.1406 396969.9375 68214.3125 14107.12012 54222.28516 273452.75 333025.4375 371798
Scytalone 1575195.125 1429822.875 1364996.375 1505058.5 1059543 1287593.375 1449006 1595497.625 1669437.375 1780551.25 1745592.25 1732418
1-thio--D-glucose 58097.33594 78914.03125 69724.125 151429.0781 133013.8594 446317 124128.5703 72078.21094 62995.41797 50253.66016 64296.84375 46974.14453
Gluconic acid 311621.8125 457413.0625 437189.125 969488.3125 1026431.688 1795883.25 1140817.5 742899.75 708717.4375 1089047.125 1397968 948525.4375
Galactonic acid 99529.49219 220733 96912.15625 213261.3906 271230.2188 457310.1875 266802.4063 149573.1406 260294.7031 357243.0313 435618.8125 356381.5938
Altronate 131402.5 372082.8125 249712.2031 464443 989637.4375 523682.6563 298798.125 283438.4375 260294.7031 756125.6875 959524.375 916589.3125
Sulfobutanedioic acid 60135.51172 65676.17969 58444.6875 54058.5 100495.9141 81197.96094 59679.26953 66127.875 65630.19531 54998.4375 57023.36328 52255.39844
FA (12:1) Decenedioic acid 123017.5625 39102.70703 44634.0625 89729.25 73746.63281 125519.5781 91773.54688 100657.5078 103995.7656 102323.4141 109869.375 90546.21875
Bergaptol 37335.42578 40388.66016 28688.80859 57129.40234 49321.125 115766.8516 46743.59766 37879.42188 47324.35156 31748.48633 15994.9248 13954.54395
Sebacic acid 127923.4531 102054.2188 110261.4063 91007.83594 113121.5156 562500.0625 107879.3516 115330.7891 112488.2891 108155 135430.6406 104839.1641
Isoleucyl-Alanine 0 368100.6875 526843.1875 130303.8984 284713.7813 0 173275.7031 846917.875 273990.4688 529170.25 941562.3125 706528.4375
Glutaminylglycine 30263.11523 79588.82813 85129.47656 36552.625 81281.07031 0 47669.22266 78765.875 54056.33984 356215 421782.5 371118.125
Ala/Gly/Gly 69911.17969 178169.6406 125492.5391 112841.2578 142417.3906 0 151779.6875 111658.0703 157248.8438 256252.4375 312972.4688 474425.1875
beta-aspartyl-L-alanine 520447.625 1204041.125 1385015.25 823362.25 1325740.25 18983.40039 1407901 1686475 1198069.5 5973537.5 7301396 6393409.5
N6-Acetyl-N6-hydroxy-L-lysine 104697.0156 285081.9375 394206.9688 133089.3906 234720.2656 0 264407.1563 483275.9688 320493.0625 342230.0938 445020.1563 362336.5313
N-hydroxy DAP 231545.125 582112.5 854278.125 341320.0313 695307.75 7428.043945 595807.6875 1008432.313 703075.875 1130023.25 1516125 1242878.375
alpha-Irone 1801203.875 1835510.75 1628879.75 1779204.125 1696257.5 1678396.125 1727997.625 1470959.5 1822063.125 1629578.125 1673858.75 1531273
4-Octylphenol 467572.7188 499837.2188 466820.4063 491506.0938 483844.375 455078.2188 514378.0625 412305.9063 585980.1875 479085.5313 471422.5938 453580.6875
N-Acetyl-L-phenylalanine 0 0 0 0 0 0 0 0 0 111910.7656 135271.3438 121441.5078
N-Benzyloxycarbonylglycine 670408.625 1053856.875 1210787.125 1147431.75 1389448 782005.8125 1084533.125 1043690.375 803949.6875 896497.1875 1142951.25 878645.9375
P-DPD 36117.01953 43325.41406 31668.74414 54304.36328 92188.01563 143623.8594 48148.07422 38362.51172 38632.46484 39958.63281 49166.1875 29822.94922
phosphinomethylisomalate 202292.7031 296385.7813 371985.9063 356818.5625 388128.1875 118406.8984 256496.5469 283591.7813 248177.6406 351148.7188 416060.2188 371634
phosphinomethylmalate 105457.5234 174783.5 191305.2813 162815.9688 205993.7188 44603.23438 107968.5313 112961.5703 112191.7969 68495.60938 86094.8125 63560.24219
Tridecanoic acid 289658.5313 140746.2656 147931.875 153573.9219 187597.3281 375565.6875 160453.4219 178076.5625 258026.7969 244074.4844 206323.3438 298808.4063
Undecanedioic acid 305786.9688 337721.8125 351758.625 368005.7188 291849.375 312966 368578.0313 284767.9375 477913.2813 389632.5625 366756.4375 383743.7813
Glutamylalanine 64109.72656 109328.3672 112262.2969 52506.45313 116901.3984 0 112400.6641 136111.7031 191787.2031 1051540.25 1168258.125 1660549
gamma-Glutamylalanine 293194.0625 568533.8125 797907.625 332032.0313 456336.0625 6140.686523 652714.8125 722270 488594.1563 5899085 6707100.5 5994522.5
Isophosphamide mustard 107679.8438 111073.7188 114415.6563 86187.14844 105753.7891 182456.7344 117195.7188 141564.2656 158297.5938 115640.7969 131018.6016 112248.4063
beta-aspartyl-L-serine 473244.1875 697671.75 984103.5625 617051.875 540307.25 24893.70313 968150.3125 962974.25 878059.75 1696358.125 2147794.75 1703762.5
Apiole 450898.9375 671031.4375 454445.0625 473427.8438 692348.3125 612301.5 481475.5625 432721.5938 447378.875 519792.25 541679.0625 617888.3125
Phenylalanyl-Glycine 112959.9609 253263.6719 236450.8594 49880.38672 217477.5938 0 280372.75 424151.8125 113163.6094 434101.2188 835295.6875 538192.25
Rishitin 680908.0625 617449.0625 431385.4375 703062 607275.5 459285.0313 700441.75 383104.3438 1194555.75 557506.8125 682156.6875 528219.25
4-Amino-4-deoxychorismate 40582.71094 127460.3984 86200.57031 114014.7188 227336.7813 82378.625 84309.10938 89151.625 46072.21875 52961.91797 80161.875 65173.91797
2-amino-3-(4-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid 271529.3125 396191.4688 507517.4063 452655.2188 332593.0313 328900.2813 508098.2813 407276.8438 340860.1875 497218.75 604954.9375 508993.8438
Myristic acid 7741311.5 6189170.5 6760555.5 6686908.5 5765035.5 7248706.5 5870078 4402145.5 7197577.5 8343181.5 11800000 7444278
Ribose 5-phosphate 74450.83594 135203.1406 125243.2813 162774.7031 245474.2656 66288.52344 124279.6094 128673.2969 120016.3828 241070.9063 246107.3125 250176.5781
Isoleucyl-Valine 47738.41797 949362.0625 934725.625 44194.98047 346622.8125 0 627713.1875 1775985.625 606057.4375 1345219.5 1874107.75 1394396.5
kifunensine 40748.90234 127631.4688 58066.23438 98413.40625 130974.0234 14713.50879 139771.8125 66426.15625 129466.5625 316396.0625 549759.875 553818.4375
Isoleucyl-Threonine 589217.3125 1951444.625 2161902.75 906387.4375 1885243.75 0 1870304.375 2439113.25 2436187 1340231.875 2198328.25 1836302.75
beta-aspartyl-L-threonine 439534.2813 985650.6875 1178490.625 582496 1036784.125 17204.82227 906596.875 1098884.25 772567.75 2989735.75 3667183.75 3327472.75
2-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid 499149.4688 927212.5625 201940.7656 786532.5625 765179.375 434810.875 802960.625 263392.0313 1263696.875 455518.8125 481191.5313 859877.4375
Secobarbital 1028758 936464.625 794624.25 916055.6875 808028 928521.875 966504.9375 985701.5625 936697.875 1114624.75 880696.375 891556.375
2-{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acid 377010.25 577463.0625 643684.625 668543.1875 766776 436416.1875 668318.1875 656897.0625 462163.4063 557901.875 782823.9375 662270
avenolide 147724.5156 122352.6016 78095.84375 139789.0313 108130.3281 94310.92969 145765.2969 131535.2813 181722.8281 94627.17969 171734.7188 95977.33594
Inositol cyclic phosphate 340450.0938 562952.9375 659130.0625 688397.9375 692157.875 489765.0625 550764.375 528341.875 505334.9063 719417 907135.375 761254.5
Genipinic acid 156509.7656 100201.9375 113698.4219 93189.17188 99998.46094 168995.2656 99096.78906 101063.1328 160830.9063 383018.625 442267.0313 395478.25
2-isocapryloyl-hydroxymethyl--butyrolactone 1417106.375 169560.9219 327601.2813 180960.875 132846.3281 216032 255752.7344 403021.0313 802892.4375 315507.1875 231185.7188 270869.3125
FA methyl(14:0) 1839234.75 1645441.875 2094860.625 1753218.875 1637911.375 2072342.125 1535346.625 1119219.375 2031703.75 2399528.5 2987464.25 2233998.75
gamma-Glutamyl-beta-cyanoalanine 18580.58008 56301.25781 56327.28516 47290.46094 62090.92578 0 55351.87891 46237.82422 40136.62891 46332.70313 74853.78125 56866.03125
Glutamylproline 146314.4531 228478.2969 90800.60156 104004.8984 115226.8594 0 422196.4688 179842.7344 598872.9375 8927218 10500000 15400000
N-(6-Aminohexanoyl)-6-aminohexanoate 33809.10156 201216.875 339129.9063 111222.7969 164750.2188 28803.76172 252042.5938 647972.625 360653.75 235711.2969 406194.375 240856.7031
Leucyl-Leucine 0 53018.01563 92806.0625 18061.29883 80625.82813 0 0 209972.5469 75400.5 0 141047.9844 32487.27148
5,6-Dihydrouridine 33519.39453 95643.89844 101085.2266 126809.2969 192237.9688 39673.14844 142261.7813 139769.2188 120190.9063 619173.6875 961585.125 745446.75
beta-aspartyl-L-leucine 214181.8438 478761.1563 819619.6875 259807.8125 515880.75 21392.92383 546259.625 918455.3125 588715.625 2537323.5 3310029 2921164
N-Succinyl-L-glutamate 293956.625 775297.5 808535.1875 512586.1563 735057 7412.135742 477965.4063 480168.25 325265 69400.24219 118286.4063 96397.17969
Glutamylthreonine 97630.21875 246753.2031 125094.2891 124641.9688 192689.6875 0 252142.5625 118954.4219 348500.7813 548189.75 679920.25 798054.3125
Eucaglobulin 226334.8594 108871.4609 135661.7969 142178.4063 127973.6875 308657.25 107768.3047 128411.625 249305.5938 772126.375 923061.125 707329.75
2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate 16382.41992 57915.92188 42597.00391 48015.09766 123652.7109 0 31631.17578 55391.0625 36396.07813 12709.79688 28115.25977 24474.05078
3-Hydroxyhexobarbital 78298.61719 197861.3281 352658.8438 55503.60938 242544.2969 0 267381.4688 496956.8125 336491.875 210763.1875 543842.5 644757.9375
Gallicynoic acid A 151587.5 192519.125 145599 112652.8594 253785.625 204161.5938 196599.8125 102521.2188 154817.625 175769.2344 169703.2969 184354.4219
Palmitoleic acid 624173.3125 646609.5625 836892.8125 633827.0625 612877.6875 899807.5 639264.875 554017.5625 1090990.625 915005.125 947439.3125 1634424.125
Palmitic acid 98000000 94900000 109000000 97600000 87400000 106000000 71600000 59900000 85500000 128000000 160000000 119000000
Ala/Ala/Pro 31960.55664 56135.43359 74802.28906 55642.82813 61890.125 0 64599.51953 70840.29688 49314.80859 92253.5 109203.3906 102406.8906
N-Lauroylglycine 132064.2813 74935.48438 0 90252.42188 71547.94531 118024.2422 60772.5625 0 0 0 32242.50781 98288.78125
Glucosamine 6-phosphate 0 0 0 2383497.5 3755276.75 1346474.5 0 0 0 4208320.5 5391603 5064393.5
Caffeic acid 3-sulfate 109978.3047 79976.67969 87015.6875 106872.8828 52136.11719 171020.2344 84540.83594 71915.17188 87886.67969 13163.06348 0 0
Methyl-5-thio-D-ribose 1-phosphate 17136.01563 103721.625 73499.10938 74850.71094 89608.35938 0 41968.17578 55885.07422 22114.61133 15174.5791 19009.28906 20437.21875
Hexose phosphate 595496.0625 876491.5 774007.0625 937870.875 1461986.5 868681.75 924887.0625 819463.5 669451.5625 651329.4375 739643.1875 696511.0625
Glucose 6-phosphate 586374.5625 962309.6875 1072167 375620.4063 614709.8125 263451.9063 687798.25 753871.625 628440.125 641449.6875 875895.8125 678022.125
Fructose 6-phosphate 63092.00391 100536.4063 96504.26563 110641.0781 134463.3438 68376.92969 136743.5 138088.9375 108483.2266 282852.9375 376656.125 287489.0313
gamma-Glutamylleucine 99328.52344 265850.4375 249325.9219 115795.4141 195088.3594 6822.577148 398644.5625 418660.5938 391670.8125 534071.625 689425.8125 596102.75
Ala/Asp/Gly 667117.4375 1409447.5 1696985.875 963152.4375 1545793.25 11906.37207 1320721.625 1233510.125 1047692.813 2146835 2800856.75 2449506.5
Sorbitol-6-phosphate 319913.9688 492365.9063 480383.0625 522692.4688 806524.625 385675.1875 536891.125 474533.75 387975.5 483164.75 575257.5 576187.6875
beta-aspartyl-L-glutamic acid 106705.6094 402176.6875 212403.4531 639954.375 684448.25 171832.6875 743278.5625 375991.4688 973827.9375 8635882 12200000 12500000
N-Acetylcystathionine 42361.16797 70860.75781 109717.6563 47668.03516 77872.97656 0 92829.07031 149835.75 78857.9375 48120.99609 56911.12109 40250.65625
2,3-Diphosphoglyceric acid 54340 182122.9219 84698.58594 59487.41797 1607189.5 47454.63672 99313.59375 180622.5938 51929.92969 142596.1094 176881.5938 146191.3438
3',4',5'-Trimethoxycinnamyl alcohol acetate 65900000 57500000 50900000 64700000 44400000 65700000 64300000 61000000 83500000 68300000 72500000 56100000
Phenylalanyl-Threonine 0 0 144709.1563 0 0 0 0 454128.5 0 1102760.25 1604366 1371520.625
sodium dodecyl sulfate 2287161.75 3734404.75 4329630.5 3954281.25 3795655.75 5329472.5 3594267.5 3295040.25 5817151.5 7842068 6369888.5 6182305
Seryltyrosine 27272.50781 45525.35156 59934.92578 29342.88281 48925.70313 0 41470.1875 93438.14844 55630.20313 58263.11719 75641.33594 63900.88672
N-Butyl-beta-carboline-3-carboxylate 1409882 1257263 1093611.25 1267643 953390.4375 1334301.125 1351974.5 1248000.5 1650464.25 1317770.875 1438215.625 1111551.5
Histidinyl-Leucine 279546.0625 712009.9375 482284.3125 164149.2031 339011.625 0 648288.1875 863054.8125 746910.9375 1298416.75 1774676.125 2014395.875
FA methyl(16:1) 202704.8594 220671.875 246433.0625 233566.0625 228167.9063 245557.1719 214573.5938 146284.5156 341159.625 319564.4375 303942.2188 350499.1563
2-{[hydroxy(2,3,4-trimethoxyphenyl)methylidene]amino}acetic acid 118468.2188 120683.8203 186320 172989.7656 98165.91406 112485.7109 214109.3438 149590.5625 183349.5938 194870.1875 236814.6406 158919.9531
FA oxo(16:0) 337302.875 318958.4375 260166.1875 250820.3125 229999.8906 295616.1563 276141.625 236615.9531 362692.5938 292612.2813 386771.6563 267361.1563
Heptadecanoic acid 3152933 3278869.5 3883443.25 2957218.75 2881799 2996424.75 2663119.25 2405312.25 3298157.5 4038400.5 5127925.5 3299620.75
2-Hydroxyhexadecanoic acid 201211.4688 346648.6875 261876.2969 221367.125 308177.2813 216918.1406 160543.1563 150500.125 233871.8125 223895.9375 306554.875 192568.3281
3-beta-D-Glucopyranuronosyloxy-5-methylisoxazole 10174.86133 39819.26563 73164.11719 26464.5957 20558.00977 0 32486.42578 76982.86719 41623.63281 69251.17969 67540.64063 60074.83984
6-Phosphogluconic acid 61536.85156 118597.1094 94587.375 65974.16406 271698.1875 43522.53906 80984.19531 98424.15625 63944.53125 82865.82031 90760.55469 86909.83594
2-C-methyl-D-erythritol-2,4-cyclodiphosphate 281866.8438 494935.4063 495611.3438 284775.1875 366369.9063 179310.6094 452394.0625 503209.5625 371624.25 521234.1875 667287.0625 638995.75
Glutamylmethionine 16605.23438 34960.07813 62394.03516 18001.81836 69804.25 0 41676.91406 95060.98438 45657.45313 30087.42188 51621.13281 29012.55078
Isoleucyl-Phenylalanine 47616.16797 74547.47656 128291.8438 35096.39453 88225.09375 0 157863.8906 259154.5 179753.8438 208377.9219 315750.0313 256395.4375
1-(4-Hydroxy-3-methoxyphenyl)-3-decanone 268795.7188 227458.5313 215908.3594 284628.625 240885.0625 233555.7031 239007.2969 228190.1563 203000.0469 327581.6563 201971.8281 260201.125
FA (18:3) 199529.3125 370759.6563 273617.75 330190 196854.2969 256596.8125 231783.2656 188166.7813 299527.7188 261977.2344 201022.0156 364130.1563
Phenylalanyl-Aspartate 199409.8906 396603.0938 549908.5625 205970.8125 406382.4063 0 359310.9375 489443.5 353303.9063 1857807.5 2398853 2145087.5
FA (18:2) 2027484.625 3916198.25 2690420.75 3533797.25 2523344.5 2515648.25 2046075.25 2035866 3193204.5 2678063.75 2307522.75 2980997.25
2-[4,6-dihydroxy-3-(4-hydroxy-3-methylbut-2-en-1-yl)-2-methoxyphenyl]acetic acid 94259.20313 35242.89844 59122.5 27186.33984 24249.59961 83617.67188 69847.11719 65247.67969 77814.10156 93020.22656 108666.8672 36543.79688
octadecenoic acid 11800000 15900000 15400000 13700000 13200000 6357483 10100000 11600000 11100000 10600000 11300000 11800000
2-Phenylethyl beta-D-glucopyranoside 527000000 1120000000 36000000 838000000 830000000 302000000 883000000 15900000 1420000000 448000000 467000000 1240000000
Stearic acid 93500000 79900000 98200000 79300000 79200000 110000000 73500000 52200000 80300000 135000000 176000000 117000000
Pilosine 11200000 24400000 689790.5625 18300000 18200000 7403776 19500000 371657.75 29500000 9026296 10000000 27200000
Orotidine 40880.14453 63063.6875 61062.60547 108853.4688 97070.46875 138098.2344 97581.32031 68236.375 66870.32813 113342.7109 144978.9375 99657.14063
Ile/Ala/Ser 131855.25 91421.20313 79594.01563 88684.29688 94808.72656 157114.5313 65583.11719 113043.3906 119976.0781 95336.95313 123584.125 129287.6406
Sedoheptulose 7-phosphate(2-) 701022.625 1413813.125 1866209.5 1558062.625 2290149.75 950689.6875 1378807 1970827 1629377 1126587.75 1114630.625 1172778.125
Dedimethylchlorpromazine 36269.15625 22415.97461 46554.33203 38226 38347.39844 0 55486.5 47007.41406 54509.01563 425593.4688 438355.5 411580.9375
2-Deoxy-2,3-dehydro-N-acetylneuraminic acid 124824.8672 229668.5313 201743.4219 328146.4688 595125.1875 596825.125 336361.4063 297762.0625 134015.2031 219888.4063 299953.5938 206912.4531
2,7-Anhydro-alpha-N-acetylneuraminic acid 174586.7813 302985.4375 311337.4688 364570.125 795281.625 596825.125 320348.0938 243058.75 241421.2813 239535.7031 274259.4688 247280.9531
8-hydroxy-17-octadecadien-9-ynoic acid 1229617.375 1567998.625 1255029.75 1438245.375 1404487.5 1415996.5 1466653.625 1417040.625 1523749 1435061.5 1423801.5 1387856.5
Embelin 954638.6875 970541.75 926658.125 978790.0625 883887.5 889254.1875 1009867.563 1020337.5 991036.625 997470.5625 1013847.938 1041496.375
Phytuberin 6611079 4929584.5 3824134.25 5595944.5 4917641 2768722.5 5978727 3026631.5 11800000 5928255 6317582 5125714.5
4-Nitrophenyl-3-ketovalidamine 452813.4063 1586870.875 791110.625 781775.125 1363445.625 7315.261719 1075201.875 583129.375 1187041.75 312244.5 499701.0313 576119.8125
2-(4-sulfophenyl)decane 1730805.625 1041339.5 1976485.75 1878514.25 1689711.125 6540462 948522.125 973650.6875 2211692.5 3896313.75 4614978 4130720
3-Oxooctadecanoic acid 700149.1875 589467.9375 576552.5625 613182.25 494031.0313 607319.25 508519.9688 356183.5 716110.4375 904291.0625 829673.5625 786478.625
Tuberculostearic acid 344584.625 255775.9531 340500.875 294394.9688 321724.1875 342809.2188 322558.875 203056.8438 347329.0313 454546.8125 581472.9375 484581.9375
4'-Phosphopantothenate 104750.8984 174476.2969 206522.7813 162568.0781 178852.7656 76409.72656 185280.9844 219419.3594 141747.5781 230650.9531 333185.6875 285310.4688
diazaborine 377387.8438 350907.2813 341683.6563 359276.3438 338889.8125 429988.3438 375775.8125 312646.875 358518.75 254753.0156 242420.7969 250482.4844
6,7-Dihydroxy-5,4'-dimethoxy-flavylium 157590.5156 497892.125 383220.25 381958.5 601245.4375 490590.1875 310614.2813 329837.2188 355893 563857.9375 757889.875 605111.8125
Salidroside 921891.8125 2303628.25 0 2034519.375 1422020 582075.25 1606555 0 2912490 1349903.125 1703568.625 3422369.5
2-Hydroxystearic acid 651904.375 707370.25 589762.125 726296.625 652752.75 670182.1875 673313.75 588918.1875 766241.125 720360.125 762483.6875 745081
N-Acetylglucosamine 6-phosphate 29906.89648 43649.46875 40866.52344 961258.1875 1099909.125 826232.125 42267.375 38193.69922 35879.48828 1204632 1401585.75 1291660.5
4-Nitrophenol-alpha-D-galactopyranoside 18177.7207 48288.91016 57167.01172 21347.81445 16819.38477 0 80647.75 70203.89844 58604.35547 114606.1484 126223.2031 123693.9609
Glu/Gly/Pro 0 0 8958.660156 0 0 0 17278.3418 23166.10156 0 218684.7031 294438.1875 439202.125
PIPES 0 0 0 112405.9609 110463.7969 77363.09375 0 0 0 114005.9141 137603.0313 123163.9688
Neuromedin B (1-3) 35536.97266 59948.74609 97398.8125 57348.27734 68241.52344 0 68160.5625 113538.375 64500.03906 42707.71875 59443.45313 47446.35938
Glu/Gly/Val 0 36784.68359 47852.10938 19273.97852 39225.02344 0 21704.77539 83415.16406 44675.62109 53007.13672 62103.0625 57209.12109
Demonomethylchlorpromazine 35820.48438 60374.53125 69925.89844 37141.80859 52280.98047 0 62566.45313 72672.90625 40346.64453 145132.625 154148.5469 140998.3906
kauralexin A1 719929.625 1061739.75 1019465 917246.125 966490.0625 176818.3281 583333.25 532273.125 519557.5625 433920.75 548619.9375 509627.125
N-(4-oxoglutaryl)-L-cysteinylglycine 34963.86328 71258.25 74893.35938 61676.8125 215546.7344 18068.12695 58797.83203 70057.01563 53885.69531 42331.15625 49229.46094 49302.99609
Neodulin 22178.08008 31369.44336 0 32946.57031 0 54461.67969 36869.08984 30749.85547 33219.19141 440351.9688 672199.625 533487.875
Ala/Gly/Tyr 229292.6094 433979.0625 533596.8125 381999.7188 336496.7813 30643.09766 387173.25 446624.5313 562207.25 670368.125 822286.125 652835.6875
6-[2-carboxy-2-(hydroxymethyl)-2-methylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 140711.2656 339487.5 306049.0938 239855.1719 241370.5469 189012.5938 294169.4063 330442.0938 292826.4688 132401.9375 140791.3594 142665.875
1-O-Cinnamoyl-beta-D-glucose 264963 265791.0938 237569.7344 248239.7969 235983.7656 241031.0938 298410.5 280984.0313 346589.1875 281084.0625 332128.9688 231145.3125
Glutamyltyrosine 115225.875 269248.375 303568.375 143858.2031 164352.75 0 288366.6875 346893.9063 209306.8594 90611.51563 143567.1875 113622.5391
Botrydial 791306 819060.25 688709.1875 737570.25 752645.4375 867489.5 927943.875 644440.0625 1655384 967365.0625 930936.9375 737051.3125
Eicosenoic acid 287858.6563 336998.5313 333413.25 263062.5 257916.9063 197544.2188 223639.5313 202291.6563 301792.6875 290398.9063 358411.1875 223238.6094
Caftaric acid 0 0 0 0 0 0 0 0 0 122594.9609 117842.3906 108934.3281
N-Undecylbenzenesulfonic acid 6106221.5 2941481.75 7215873.5 5582723.5 5469849.5 16900000 3401199.5 3730309.25 6802450 11400000 13300000 12600000
4-acetoxy-10,15-dihydroxyprobotryane 213390.5469 146149.5469 134124.5781 153495.2188 159574.9375 149123.4375 156477.2188 134235.7969 159142.2188 209360.5 181109.4063 151643.7344
Arachidic acid 1309223.75 1260767.625 1614906.25 1301153 1297760.375 1545796.25 1271095.25 931775.875 1434670.75 2184817.25 2512904 1757358.75
FA hydroxy(18:0) 106890.6875 111094.6797 93413.49219 120852.7031 124081.2578 165229.2344 136030.5625 146274.3906 72803.16406 136189.4219 141631.375 115853.875
Isoleucyl-Tryptophan 0 0 83406.92188 0 0 0 32202.64453 135345.4531 86317.55469 33347.35547 85611.8125 90995.04688
8-Chloro-5,7,4'-trihydroxy-3-C-methylflavanone 99161.35156 90576.98438 105631.4375 105714.8203 109097.7891 123648.9844 103649.2969 103671.9922 109423.1641 96262.77344 90255.85156 105149.8359
methyl phosphate 805120.875 1197524.875 52755.94922 1074398.125 922413.5 755309.9375 869662.125 28179.3457 1479730.75 498130.25 441089.9063 1380625.125
16-bromo-hexadecadien-5,13-diynoic acid 364727.2188 962407.875 686618.6875 429763.875 470774.2188 214283.6563 385546.4063 521650.7188 235410.5313 121026.6094 240695.6875 182751.8906
3'-UMP 4962343.5 7692236.5 7995471.5 5421861.5 5994073 1010717.875 5489172.5 5744689 5095311 1880580.375 2381687.25 1783133.25
Bis-D-fructose 2',1:2,1'-dianhydride 103397.375 305813.9375 299457.625 324490.8438 392717.0938 223369.8594 275909.5938 283756.125 209316.9844 126950.625 131221.6406 122118.7969
2-Dodecylbenzenesulfonic acid 5567206 2863550.25 6474672 5283574 4970303.5 14400000 2619658.5 3166084 6703043 10800000 13500000 13300000
Glu/Ser/Val 122207.8281 204674.3594 233584.0781 148755.9531 204649.8594 47248.65625 132883.0938 243893.5781 151870.6875 434217.625 498566.5313 443524.6875
1-(sn-Glycero-3-phospho)-myo-inositol 127365.9375 223286.8438 285348.7188 388697.7188 331732.3438 178321.8438 253758.2188 238692.5313 242179.4375 532027.375 644326.1875 485827.0938
glutathione sulfinate 192863.8438 266346.6875 369862.9063 372130.4375 279299.6875 230109.5469 365929.7188 327491.8438 250613.6406 221587.7188 271341.1563 217073.8594
11-dehydro-2,3-dinor-TXB2 261802.8906 234135.0625 34175.05469 182860.4688 79350.83594 208849.0156 193944.0156 183096.8906 217894.2813 154857.2031 31169.28906 101297.7188
C22-mycosanoate 308604.0313 309664.5 355141.7813 301952.9688 334299.9688 358306.375 283035.4688 211450.8281 321914.4063 333262.25 487578.7188 341658.6563
Ala/Ala/Ala/Asp 7291.731934 28664.16797 42145.20703 17143.78516 28417.91797 0 30307.69531 57838.13281 34417.94531 713071.25 916217.5 819020.4375
Guanosine 2',3'-cyclic phosphate 1774666.375 4460963 2805197.5 2285780 4302008.5 641290.6875 2190416.25 2224636.25 1444241 773542.25 1163962.25 814020.1875
Dide-O-methylsimmondsin 199671.7344 276453.2188 44815.6875 190409.6719 177570.4688 158504.4219 202528.5625 0 373915.8125 192599.3594 196542.1875 369559.25
dXMP 2778584.25 3738566 3369492 3339422.75 3553956.5 4141707.75 2709223.25 2662498.5 1950377.125 2598646.25 2993947.5 2371147.75
4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-pyridinium (HPP+) 32664.70508 50309.21484 73506.03125 35262.59375 55755.72656 0 62763.89063 99088.28906 62936 37743.84766 38343.29297 30195.34375
Phenolsulfonphthalein 5179381.5 10500000 9312214 9604136 8856304 4729026 10200000 8640647 7701371 9507749 12200000 11800000
Tarennoside 78546.03906 188965.875 215679.7656 122014.4609 175749.1094 0 198590.2813 227117.4375 159602.8281 24494.22852 33674.24219 31543.30859
guanosine 2'-monophosphate 1275002.25 1813076.5 1753946.75 1138947.75 1542194.875 228046.625 1272439 1260449.5 1156189.375 766749.75 952437 830537.9375
Tetracosanoic acid 84184.19531 66999.66406 203683.6406 145833.875 195074.5938 220461.7656 135363.8438 79836.51563 155132.8594 236963.2344 250696.7656 232520.2969
Isradipine 268907 572634.625 31083.07813 262688.75 253526.875 151883.25 384229.1563 0 772231.25 322506.5 396303.5 717021.5
Gossypetin 7-methyl ether 8-acetate 19283.07813 23085.7832 32869.09375 16732.1875 31315.39648 0 26443.50977 42831.48047 22721.92969 187303.2031 220113.4688 213654.9531
Trp/Gly/Gly/Gly 0 0 0 0 0 0 0 5732.46875 0 180401.3438 217322.9375 191725.4219
Glu/Asp/Ile 0 13485.27734 29535.84766 0 12069.22363 0 9943.266602 24205.50391 11333.89453 103148.4922 92939.5625 105432.375
Ala/Asp/Asp/Gly 12063.29785 12626.50781 15803.15723 7639.472168 17573.17969 0 16426.77539 17025.08398 12249.33398 75416.42188 105135.2891 89260.89063
Glu/Met/Thr 75186.89063 110537.5859 81622.75781 191107.1719 231627.7344 28632.38672 11850.12598 21846.90625 8293.71875 27185.375 24181.03516 11061.75781
N-Acetyl-D-glucosamine 1,6-bisphosphate 0 0 0 44346.32813 110827.9297 97237.76563 0 4949.880859 0 35992.14844 37568.89453 46300.71094
Sphinganine 1-phosphate 0 49648.45313 37572.83984 33318.01172 114213.7891 48215.22656 113962.4844 117779.1641 93951.74219 127022.6016 159853.7188 153731.1875
Acetyl-maltose 55465.96875 122375.8516 105537.0547 101826.4141 108146.1484 0 192765.875 161037.8125 201396.2813 125134.6797 148048.0625 139256.6875
(13S,14R)-1,13-dihydroxy-N-methylcanadine 0 0 0 0 17299.20117 0 0 0 0 113493.7891 173546.5781 104236.2656
7-(4-Carboxybutanamido)cephalosporanate 25649.2168 40574.29688 30672.66797 71336.57813 71760.375 141577.1406 87108.90625 45929.75391 57372.79297 64592.40625 50662.33984 49519.22266
Burseran 53800000 48500000 45300000 51300000 36400000 53600000 52300000 51800000 66500000 55000000 62400000 45400000
Ala/Val/Asp/Ser 58207.49219 109991.1484 164516.1094 76897.13281 153839.75 0 106710.4375 186983.7813 78131.83594 66175.64063 86382.49219 76643.35156
N-acetyldemethylphosphinothricyl-L-alanyl-L-leucine 92869.65625 121314.6953 11853.10449 72919.25781 72253.46875 78627.01563 99488.03125 0 113236.2578 81218.08594 71835.27344 127911.0938
methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate 970983.375 498172.4063 99386.375 350922.2188 198241.7188 659762.375 650454.3125 490012.5 571131.25 434562.9375 150964.7031 133813.5781
Sphenostylin D 99326.08594 166582.875 0 160142.4375 117049.5391 71092.02344 140603.5469 0 255023.9063 85368.53125 98206.98438 175045.5
CDP 32650.64258 81582.875 66836.57031 34792.05859 203533.1719 0 59929.47266 95859.92188 53677.47266 44719.62891 46590.66016 52273.26563
Uridine 5'-diphosphate 259286.5313 527438 475799.375 279446.4688 1204852 43523.92578 484778.8125 583925.375 443015.0938 261177.5938 338856.6875 274305.9375
Eupatocunin 1212924.5 984244.5625 910042.75 1091493.625 793235.4375 1180469.5 982937 964226.5625 1298438 1178178.5 1159426.625 845587.6875
2,4-diamino-6-ethyl-5,3'-(2-cyclohexylphenoxy)prop-1'-yloxypyrimidine 1054112 909812.5 187705.0469 722862.6875 331486.9063 947787.8125 861555.4375 1008850.25 1071641.75 663524.3125 160107.125 272988.3125
5-{[-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxy-4-(sulfooxy)cyclohex-1-ene-1-carboxylic acid 152132.2188 244747.8438 286421.8125 266241.8125 375357.6875 118407.6094 189510.6719 207021.375 193253.9688 196937.4688 263360.25 207025.9531
AMP-Mor 0 0 0 0 0 0 0 0 0 358897.375 393465.8438 324543.7188
Ala/Glu/Ile/Ser 0 0 0 0 0 0 0 0 0 43539.25391 71180.46094 121866.7188
Ala/Asp/Gly/Tyr 14681.44336 0 42587.64453 0 0 0 23013.85156 61800.36719 43744.34375 65641 91112.89063 94509.4375
His/Pro/Ser/Ser 0 0 0 0 0 0 0 0 0 344673.3125 400408.2188 681630.125
Arg/Val/Gly/Pro 623662.5625 1596627.875 266718.75 531161.625 876589.4375 12176.17578 1476430.75 86058.71094 2743647.25 1984569.875 2061594.5 5500499
6-[2-(carboxymethyl)-3,5-dihydroxy-4-(3-methylbut-2-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 132408.7188 204015.6719 249223.0625 172812.7188 130418.0156 0 65020.87891 59033.55859 61575.82422 85500.32813 105724.7578 55236.77344
Asn/Leu/Pro/Ser 330041.4375 532830.6875 621236.875 378463.8125 406988.1875 42996.19922 419726 519477 378689.6563 438244.8438 549675.5625 543332.125
Ala/Thr/Asp/Gln 44326.71094 56393.87109 94148.92969 50898.26563 66022.03125 0 73887.03125 88942.46875 102851.7109 46733.22266 62789.52734 58860.36328
Asn/Thr/Cys/Cys 36718.71094 83362.57031 101845.2656 61620.71875 63636.29297 7971.637207 78679.32031 80986.66406 61877.02734 34329.03906 41729.42578 31655.11523
Asn/Val/Val/Asp 6577.312988 19386.47461 33433.19141 8120.397949 21700.03711 0 21728.02539 51018.94141 28233.96289 34519.68359 52752.15625 52644.21094
Dichotosin 523316.7188 1434308.625 146721.9531 1150274.875 1062732.75 499849.75 962614.8125 182284.1719 1730960 474372.4688 525508.8125 942263.875
Glu/Glu/Ser/Thr 0 0 0 0 0 0 7608.933594 12833.65332 0 137175.2188 128454.4375 134879.8125
LysoPE(18:1) 124775.0234 165031.625 160106.4063 149826.1406 157718.0469 83707.96875 156941.125 158629.8281 149137.9063 141575.3906 167384.1875 155464
Cholesterol sulfate 680840.8125 982137.75 888566.0625 956669.4375 1241701.5 690837.625 908130.1875 871890 682066.625 981308.25 1121912.125 907145.125
Pro/Val/Val/Tyr 117150.3203 137284.0156 23388.38086 97132.03125 79963.20313 104762.6563 111971.5781 0 230633.3594 77571.07031 86702.48438 198523.9219
Ala/Met/Met/Met 17707.42578 166065.4844 117980.3438 109610.1328 178842.2188 0 41636.32031 64539.53516 40184.68359 66867.8125 91435.19531 48128.59375
Asp/Phe/Phe/Gly 0 0 0 0 0 0 0 8759.949219 0 87430.57031 109881.5859 120336.9531
1-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) 1506859.5 2190134.75 2327894.5 1126378.375 1508946.75 0 1381336.875 1554192.125 1480210.75 612919.375 803228.5 603373.4375
Cys/Cys/Ser/Ser/Ser 64644.94531 156149.5 141585.4063 176832.0781 214471.0469 62091.93359 115368.125 109557.2969 102202.6797 72547.45313 68515.72656 43355.73438
agarotriose 0 0 0 0 0 0 26293.50195 29690.40039 29863.00586 93280.82813 115259.2891 99580.30469
Ala/Phe/Phe/Cys 0 0 0 0 0 0 0 0 0 361066.125 513453.25 457715.4375
Ala/Asp/Gln/Tyr 33555.60156 68795.14844 107869.8281 44590.14063 55213.79688 0 68186.32813 126679.2031 61897.01172 48423.11328 67860.50781 66306.99219
Ala/Met/Asp/Tyr 668923.5 1677678 1645909.25 1589200.25 1765634.75 1854032 1251798.5 1294162.75 1259496.125 1587111.25 1612962 1572983.125
Asp/Met/Phe/Ser 193386.3594 898569.75 755607.25 806097.375 1173373.125 990217.375 515447.9688 621454 553296.8125 1194554.625 1222141.375 1131313.75
Ala/Cys/Cys/Lys/Ser 0 0 0 0 0 0 0 0 0 527265.5 407223.625 442496.9375
a 2-acyl-sn-glycero-3-phosphoglycerol (n-C18:1) 496152.5938 816100.3125 867045.375 494509.4063 782545.25 0 560154.125 713120.5 575145.9375 254060.625 399911.7813 290102.1875
1-Stearoylglycerophosphoglycerol 1259165.25 1895226.25 2105794.5 1008370.5 1267895.5 84019.85938 1290357.5 1556368.25 1324288.125 424161.25 651999.625 524546.4375
Ala/Cys/Cys/Cys/Glu 91395.96875 127591.0156 12867.93652 82242.39844 90977.35938 71592.75 117771.7578 0 160201.125 73333.76563 77612.92969 130718.0234
Epoxymurin A 425807.8125 407212.7188 257639.0313 406192.9063 371971.3438 733883.5 490608.0938 448873.625 519610.5625 553149.75 452842.9063 473905.2813
Ala/Lys/Met/Trp 107589.7031 90841.08594 87425.8125 101570.1172 107449.4766 93878.38281 110197.3906 88973.35156 105253.6875 104247.6172 84713.26563 113685.1172
N-(eicosanoyl)-tetradecasphing-4-enine 165387.2969 211241.3125 294286.1563 169755.2969 215675.9531 73306.13281 204282.4844 207246.125 174038.8594 222965 276406.4688 255976.9531
Cyclic ADP-ribose 1172742.375 1851762.25 1993440 1887400.125 2272437 901078.375 1634804.75 1715968.25 1316329.875 1910413 2378021 2375102.25
Asp/Lys/Pro/Pro/Ser 24122.80273 39125.56641 46182.15234 0 24827.15039 0 26745.43945 47623.20313 17127.50781 0 0 0
1-(eicosatetraenoyl)-sn-glycero-3-phosphoserine 99406.875 116165.4063 95709.48438 92289.41406 101061.0156 0 66167.14063 65605 42596.52344 144273.3125 186027.2969 140943.4219
Ile/Lys/Gln/Tyr 549939.5625 639519.75 551023.75 222839.0625 560284.25 602302.5 713701.375 693165.375 752866.4375 424635.6875 478909.3438 183643.8125
Arg/Leu/Thr/Tyr 506344.0313 525758.4375 541732.6875 249796.4844 466989.4063 490152.625 572462.8125 558955.1875 551937.4375 586651.4375 644616.5625 650776.5
Bipindogulomethyloside 200826.1406 198820.7813 224928.7031 203338.3438 236350.75 225320.0625 226807.5625 296320.6875 184344.1875 219530.1719 278668.9063 200849.0625
UDP-L-Ara4FN 0 0 0 279495.6563 360189.125 103297.0156 0 0 0 332813.75 362144.5938 355872.5313
Uridine diphosphate glucose 1078045.25 1920035.125 1838536.375 1379388.5 1970208 664170.3125 1444434.5 1673028.625 1236493 1540106.25 1809559.25 1718794.625
5,7,3',5'-Tetrahydroxy-3,6,8,4'-tetramethoxyflavone 3'-glucoside 20883.07617 43267.0625 32547.39258 27216.67578 21090.52734 0 50401.35547 71899.29688 63702.53125 320753.0625 363707.6563 312849.8125
Apiumoside 144455.5 162835.2969 142670.7813 151657.0469 230163.5781 134498.625 104388.1953 157680.9688 86715.83594 133095.0938 57912.55078 76204.38281
Pipercyclobutanamide A 152270.8281 155245.4531 136210.2031 150066 125693.9453 103011.2813 167309.6406 163983.625 162643.3281 177135.1406 165117.2656 173073.4375
Cys/Asp/Ser/Ser/Tyr 0 0 0 0 0 0 9129.139648 0 0 89589.80469 114502.8125 95385.14063
Cys/Cys/Cys/His/Asn 48628.40234 92757.53125 89395.8125 80728.0625 83942.40625 0 175243.8281 184787.1719 133963.7344 317034.1875 395515.2813 306581.4063
Ile/Ile/Ile/Ile/Asn 208896.8281 336160.1875 316641.9375 379655.3438 269708.25 363519.0938 203560.3438 188547.1719 219733.2344 45325.79688 52008.09375 54159.29297
Asp/Ile/Ile/Ile/Ile 1093807.125 1666796.5 1568294.75 1141318.75 1086852.375 781547.875 1377520.875 1503635.75 1367099 850273.5625 909089.9375 834402.4375
Ile/Ile/Ile/Ile/Gln 153761.0156 177351.1719 175112.6719 229425.8438 170468.5781 506490.0938 196027.4531 150707.6563 166136.4063 43552.75 41523.71875 35233.42188
Glu/Ile/Ile/Ile/Ile 817411.8125 1504543.125 1522196.125 1739151.25 1632721.375 810251.625 1320190.125 1287306.375 1268901 928625.0625 945023.75 936601.0625
Uridine diphosphate-N-acetylglucosamine 568157.0625 899838 946274.75 8161119.5 11400000 4398560.5 772724.1875 815806.0625 634539.375 8445738 9968208 10200000
Gly/Lys/Arg/Arg/Val 3174455.75 3199469.25 3093984.75 2957401 2703067.25 2911876.75 3271374.5 3049769.75 3172808 3120085.5 3090064.75 2870169.25
Gly/Lys/Lys/Met/Arg 113481.5469 132902.5 122565.5078 115994.4453 137463.1875 102967.2734 145602.0781 132739.1406 137736.9063 122121.9375 143313.5625 119584.0391
mogroside IE 23512.96094 56340.44141 65787.48438 30155.68555 38117.96484 0 44344.23047 73760.20313 60664.82422 188028.7813 223650.8594 191318.875
Cer(d18:1/24:1) 223731.6719 300704.5625 358830.9375 381796.2813 383112.9375 263722.4063 371340.3125 427645.5625 358545.75 497231.4688 562313.0625 350209.5313
N-Lignoceroylsphingosine 115447.1328 189657.2656 197446.3906 148774.9688 83819.03906 114295.5469 213519.4688 276246.2813 222313.7188 151700.4063 312995.0625 247841.9688
Hemin 744202.375 908682.25 798650.4375 716865.3125 1122765.625 646572.0625 686935.5625 909841.75 697456 606257.75 591564.375 628390.75
PE(31:4) 101047.8516 184973.2031 442782.7188 219238.5625 310976.0313 179651.8906 475291.125 427084.5938 231795.2344 238845.9219 489320.7188 418910.75
Asp/Asp/Phe/Ile/Tyr 0 0 0 0 0 0 0 0 0 341115.4063 369792.9063 278633.7188
Vinaginsenoside R12 0 20396.73242 26789.44336 5563.334473 17830.57422 0 18177.44531 39247.08984 25647.33594 88833.04688 126907.3281 102469.0703
PA(14:1/20:1) 361791.6563 479037.4375 598021.25 546466.9375 572925.75 592931.1875 519123.5938 526178.9375 484952.25 435470.8438 583507.8125 496913.4375
{6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-6-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid 56260.01563 81173.10156 86353.09375 77065.32031 109286.0313 52583.91797 100298.25 85190.03125 83933.23438 64225.47266 74288.04688 60467.03516
PG(29:1) 0 0 36666.23047 0 0 0 0 45896.71094 0 0 40685.46094 0
Cyclopassifloside II 229028.7813 492618.875 468886.9063 372784.5 520193.3125 0 938730.1875 999641.75 891231.4375 1326461 1504372.75 1332001
Cys/Cys/Phe/Lys/Trp 661210.125 658158.5 788136.875 475864.5625 357835.125 646940.3125 1065370 1328341.125 1111869 1110907.125 478302.8438 1111545.75
PC(17:0/12:0) 204607.4375 289187.8438 274852.0313 236384.1563 130773.5547 60808.83203 205797.9531 239358.5313 222697.8906 133628.6719 230866.9219 163803.6875
Glu/Phe/His/Met/Met 0 0 0 0 0 0 0 0 0 100961.8906 85625.0625 83059.86719
His/Ile/Ile/Arg/Arg 78646.78906 143235.8125 154469.3438 124588.6797 132558.7656 118820.2188 135557.3281 131820.9688 121913.0469 123508.0625 140792.7656 150287.0313
PA(14:1/22:2) 153093.125 169919.9063 216549.6875 230949.8594 231087.3281 192412.7656 283172.6875 209433.9531 222307.9063 236923.9531 254836.8906 261557.7188
PA(16:1/20:1) 291307.9063 395601.375 389701.625 402125.0938 455727.7813 406304.625 439274.3125 389495.7188 358453.5938 347085.1563 450127.3125 435303.8438
Cys/Phe/Lys/Met/Trp 748766.625 841817.75 945000 481557.6563 519725.125 887818.8125 1605547.25 1927316.75 1597605.75 1690587.125 1651755.375 1811099.375
PC(13:0/18:1) 1577433 2150321 2289445.25 1865167.875 2127737 726999.25 2411365 2400746.25 1967138.25 1837199.625 2080105.625 1856415.25
Asp/Phe/Ile/Tyr/Tyr 40247.04297 81595.33594 96613.92188 59046.1875 92850.98438 0 52826.83203 89178.03125 53448.05469 24655.89648 33897.71875 28929.50391
PE(16:1/20:3) 495944.0313 665894.75 685403.75 716802.375 710565.6875 298129.125 695053.8125 726413.375 636933.75 748208.3125 762149.4375 798304.0625
PC(15:0/18:4) 1847626.75 1987971.5 2253075 1839391.875 2174802.75 1305823 2020393.125 1837476.5 2213873 2215171.75 2458468 2259267.5
Phe/Lys/Met/Met/Trp 684922.8125 641991.5 776719 655261.8125 346546.125 759517.125 1520712.875 1933918.5 1671144.625 1593400.5 1592844.25 1762281.5
PG(16:0/18:2) 1942762.625 3095018.25 2994151 2411271.25 3032625.5 653067.1875 2948782.5 3204682.25 2386926.75 2829223.25 3418704.75 3145820.25
PG(16:0/18:1) 4118260.5 6106700.5 6378126.5 4750743 5959606.5 1412499.875 5809853.5 6412093.5 5330546 6410444 7740154 7085433
His/His/Arg/Arg/Arg 214531.1406 277691.25 236663.0469 249648.5 312118.9375 219146.1563 232302.5625 275420.125 202592.0469 194563.5 221409.7813 230114.8906
PC(35:6) 409477.2188 304626.375 387727.7813 426550.375 377577.9688 318725.125 416336.375 375124.0313 515111.9375 415966.1875 474815.3438 359619.375
PA(P-42:4) 2687948.5 3776403 3918669.25 3566124.25 4936143 3060822 3682760.25 3853951.75 2737692 3853548 4096844.75 2830669.75
PC(15:0/20:5) 1049194.75 1363944 1443146.875 1245748.25 1193617.5 1141962.625 1224022.375 1159249.875 1203107.375 1361045.625 1700742 1334635.125
PE(16:0/22:4) 975057.125 940989.4375 922993.0625 883676.6875 1137682.875 960770.9375 1110427 946940.6875 969504.4375 810301.75 1094966.125 989745
His/Lys/Asn/Trp/Trp 458541.5313 379972.75 476346.0938 463448.0313 181392.1875 426459.3438 1018621.75 1156125.625 1063451.375 766394.1875 1137236.375 1208950
PG(18:0/18:2) 2972738.25 4556875.5 4579492.5 3879917.25 4492479.5 1271091.5 4119406.5 5098971 4182098.75 3947235 5160946.5 4413294
PG(18:0/18:1) 1748138.75 2422145.25 2579071.75 2012662.875 2377770.25 948862.8125 2564748.25 2697164 2353177.25 2378801 2804268 2575521
PE(P-40:5) 331760.6563 325493.3125 322361.1875 409164.5938 376073.9375 412532.5938 401772.7188 388602.375 326908.2188 356589.1875 487646.125 401382.1875
PI(12:0/18:2) 170614.3594 235834.0938 198588.9375 240891.375 218006.9844 270555.8438 312728.625 249072.3281 247456.9375 261781.375 380222.9063 268427.0625
PS(16:0/20:3) 2402243.25 3014510.5 3394201.25 2964305 3519351.75 787578.875 2959895.75 2886587.5 2850788 2730367.75 3470505.75 2959827.25
PS(18:0/18:1) 9840809 11300000 12700000 10600000 11300000 5032485.5 10900000 11700000 11300000 11100000 11500000 12300000
Phe/Phe/Met/Trp/Tyr 373295.2813 494321.8438 320678.375 355573.7188 663455.9375 332768.5938 371675.6875 384732.625 91275.26563 31330.31641 145343.1094 141201.5469
PG(16:0/22:5) 699563.25 1113248.375 1014113.125 998890.875 1159660 209316.3906 866214.625 992050.875 845542.4375 1113443.875 1289697.375 1039518.5
PG(16:0/22:4) 527415.9375 809832.9375 915256.1875 747081.3125 837208.5 277161.2188 793436.5 783138.8125 679424.8125 792828.0625 1004611.813 934725.3125
Ile/Arg/Trp/Tyr/Tyr 223364.6875 284095.9688 285564.4688 240436.3125 217058.5156 52111.47266 206970.7813 190123.9688 197436.2813 89408.15625 98780.24219 86151.95313
PI(32:5) 93652.32031 129577.2344 96439.70313 119966.7891 123353.7578 145889.2031 96431.19531 126570.6406 97872.875 119545.5 97460.49219 89830.75781
PG(18:0/20:3) 183262.9063 228768.3594 259144.75 203057.4219 273216.4688 100056.2188 242133.0625 260632.625 274199.25 260600.0625 319753.5313 309992.5938
PS(20:3/18:3) 738513.9375 979297.0625 1131895.875 991897.875 1161181 440101.1563 1077437.125 1085849.375 842386 979475.875 1199439.5 1084169.625
PS(18:1/20:4) 2796788.5 3545102 4095486.5 3811673.5 4127823.5 1824545.125 3630840.75 3935907.75 3564123.5 4372696 4639502.5 4163623.75
PI(O-33:0) 57033.5625 94107.42969 95093.07031 116493.0859 79498.39063 100507.4453 70185.99219 73510.67969 72600.0625 15072.13574 0 13686.77148
PS(18:0/20:4) 12900000 14900000 17600000 16600000 18200000 11600000 15400000 15900000 14600000 17200000 19400000 18100000
DGCC(20:5/20:5) 2354904.75 2675404 2437641.25 2894687 2906103 2350744.5 2692454.75 2648161 2619791 2651930 2933602.25 2754120.5
PG(18:0/22:6) 195977.375 245718.5781 241080.8281 234344.0938 316402.8125 50024.08594 221500.4219 238009.2031 229174.6875 214137.4531 320588.3438 255962.9844
PG(18:0/22:5) 147775.3438 251927.625 230409.8906 202329.5781 203312.8125 67415.64063 178370.5313 147194.5156 193585.5781 250399.7188 288928.9063 256251.7344
Fucoxanthinol 3-myristoleate 226940.9531 253304.5938 244275.9063 242879.8906 269210.7188 165658.5313 256414.1406 286259.2813 302673.8438 282213.9063 321456.4688 293840.7813
PI(16:0/18:1) 99608.78125 188214.0625 179944.0625 152562.2344 161612.375 65105.41406 268550.0313 247996.3281 229781.9063 243448.9844 280058.875 233298.6406
PC(MonoMe(11,3)/MonoMe(11,3)) 96515.47656 138970.6094 146791.1875 143865.7031 171323.7188 76096.25 207160.0938 200874.125 204144.1719 203240.2813 237275.375 184261.0469
PS(18:0/22:5) 3415283.25 3895317.75 4772612.5 4255630.5 5057198 2902695.25 4190318.25 4467346 3980788 4965250 5095963 4653798
PS(18:0/22:4) 1481628.125 1661871.125 1686333 1894309.375 1889324.375 1410847.75 1637172.125 1678258.5 1641541.25 1845267.5 2417857.25 1838625.875
2-Decaprenyl-3-methyl-6-methoxy-1,4-benzoquinone 452961.2188 484242.9688 550759.0625 489791.4063 515678 387527.8438 744268.75 637049.125 502518.875 602447.125 778706.3125 537635.375
dihydrogeranylgeranyl bacteriopheophytin 244398.875 323668.9063 382465.6563 346271.8125 414478.875 253012.8281 353423.375 356282.7813 285084.5 417369.1563 472396.4063 464367.0313
tetrahydrogeranylgeranyl bacteriopheophytin 771528.5625 987601.5 1036052.25 1034088.688 1325103.25 1097238.75 1092775.75 1150904.75 1001639.125 1307099.625 1482381 1500517.125
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name retention time mass KEGGid HMDBID Lmid InchiKEY
methacrylate 4.438075742 86.03693988 0 0 0 CERQOIWHTDAKMF-UHFFFAOYSA-M
Dihydroxyacetone 13.86539025 90.03164002 C00184 HMDB01882_HMDB0001882 0 RXKJFZQQPQGTFL-UHFFFAOYSA-N
Lactic acid 9.067774177 90.03167134 C00186_C00256 HMDB00190_HMDB01311_HMDB0144295_HMDB0000190_HMDB0001311 LMFA01050002 JVTAAEKCZFNVCJ-REOHCLBHSA-N
Glycerol 10.35282422 92.04739022 C00116 HMDB0000131_HMDB00131 0 PEDCQBHIVMGVHV-UHFFFAOYSA-N
Phenol 7.314396945 94.04182456 C15584_C00146 HMDB00228_HMDB0000228 0 ISWSIDIOOBJBQZ-UHFFFAOYSA-N
Sulfate 15.80688939 97.96759669 C00059 HMDB0001448_HMDB01448 0 QAOWNCQODCNURD-UHFFFAOYSA-N
Hydrogen phosphate 12.32970757 97.97702748 C00009 HMDB0002105_HMDB0001429_HMDB0002142_HMDB0000973_HMDB02142_HMDB02105 0 NBIIXXVUZAFLBC-UHFFFAOYSA-N
Hexanal 4.302156842 100.088799 C02373 HMDB05994_HMDB0005994 LMFA06000109 JARKCYVAAOWBJS-UHFFFAOYSA-N
methyl pyruvate 4.389385628 102.0317047 0 0 0 CWKLZLBVOJRSOM-UHFFFAOYSA-N
2-Methyl-3-oxopropanoic acid 13.83344768 102.0317106 C06002_C00349 HMDB0001172_HMDB01172_HMDB0002217 LMFA01060190_LMFA01060193 VOKUMXABRRXHAR-UHFFFAOYSA-N
2-Ketobutyric acid 7.864145475 102.0317682 C00109 HMDB0000005_HMDB00005 LMFA01060002 TYEYBOSBBBHJIV-UHFFFAOYSA-N
Valeric acid 7.849275023 102.0680178 C00803 HMDB00892_HMDB0000892 LMFA01010005 NQPDZGIKBAWPEJ-UHFFFAOYSA-N
selenium dioxide 12.3139992 111.9062362 0 0 0 JPJALAQPGMAKDF-UHFFFAOYSA-N
Hydroxymethylphosphonate 14.17496491 111.9924829 C06455 0 0 GTTBQSNGUYHPNK-UHFFFAOYSA-N
Uracil 9.902006715 112.0272428 C00106 HMDB00300_HMDB0000300 0 ISAKRJDGNUQOIC-UHFFFAOYSA-N
3-Amino-2-piperidone 15.10567651 114.0793541 0 HMDB00323_HMDB0000323 0 YCCMTCQQDULIFE-UHFFFAOYSA-N
Acetamidopropanal 14.99399248 115.0632989 C18170 HMDB12880_HMDB0012880 0 ARJPPNFIEQKVBB-UHFFFAOYSA-N
Methylacetoacetic acid 4.378012872 116.0472472 0 HMDB0000310_HMDB00310 0 WRQNANDWMGAFTP-UHFFFAOYSA-N
5-Aminopentanamide 13.22324518 116.0948634 C00990 HMDB12176_HMDB0012176 0 OTIAVLWNTIXJDO-UHFFFAOYSA-N
Aspartate-semialdehyde 10.17038935 117.0425928 C00441 HMDB12249_HMDB0012249 0 HOSWPDPVFBCLSY-VKHMYHEASA-N
Succinic acid 14.62647654 118.0265894 C00042 HMDB0000254_HMDB00254 LMFA01170043 KDYFGRWQOYBRFD-UHFFFAOYSA-N
Phenylacetaldehyde 4.360684088 120.0573512 C00601 HMDB06236_HMDB0006236 0 DTUQWGWMVIHBKE-UHFFFAOYSA-N
2-Hydroxyethanesulfonate 10.25791846 125.9986127 C05123 HMDB0003903_HMDB03903 0 SUMDYPCJJOFFON-UHFFFAOYSA-N
2-octenal 4.275888628 126.1044325 0 HMDB0030961_HMDB0013809 LMFA06000029 LVBXEMGDVWVTGY-UHFFFAOYSA-N
Sulcatone 5.337443867 126.104448 C07287 HMDB0035915 LMFA12000039 UHEPJGULSIKKTP-UHFFFAOYSA-N
Dihydro-4,4-dimethyl-2,3-Furandione 7.85133637 128.0473599 C01125 0 0 HRTOQFBQOFIFEE-UHFFFAOYSA-N
Ketoleucine 4.847819635 130.0630306 C00233 HMDB00695_HMDB0000695 0 BKAJNAXTPSGJCU-UHFFFAOYSA-N
Ureidopropionic acid 12.49938114 132.0534443 C02642 HMDB0000026_HMDB0062812_HMDB00026 0 JSJWCHRYRHKBBW-UHFFFAOYSA-N
(2R,4S)-2,4-Diaminopentanoate 23.81892845 132.0898725 C03943 0 0 PCEJMSIIDXUDSN-IUYQGCFVSA-N
Aspartic acid 14.68994626 133.0375076 C00049_C00402 HMDB00191_HMDB06483_HMDB0006483_HMDB0000191_HMDB0062501_HMDB0062186 0 CKLJMWTZIZZHCS-REOHCLBHSA-N
Malic acid 15.59969015 134.0215365 C00497_C00149_C03668 HMDB0031518_HMDB0000156_HMDB00156_HMDB0000744 0 BJEPYKJPYRNKOW-REOHCLBHSA-N
2,3,4-trihydroxy-butanoic acid 11.79961284 136.0372376 C01620 HMDB00943 LMFA01050097 JPIJQSOTBSSVTP-UHFFFAOYSA-N
Phenylacetic acid 7.842769738 136.0524306 C07086 HMDB0000209_HMDB00209 0 WLJVXDMOQOGPHL-UHFFFAOYSA-N
4-Hydroxyphenylacetaldehyde 4.589182535 136.0524375 C03765 HMDB03767_HMDB0003767 0 IPRPPFIAVHPVJH-UHFFFAOYSA-N
4-Methylbenzoic acid 6.865531783 136.0524393 C01454 HMDB0029635 0 LPNBBFKOUUSUDB-UHFFFAOYSA-N
Phenyl acetate 7.229587902 136.0524407 C00548_C15583 HMDB0040733_HMDB01326 0 IPBVNPXQWQGGJP-UHFFFAOYSA-N
Trigonelline 7.853941668 139.0633375 C01004 HMDB0000875 0 WWNNZCOKKKDOPX-UHFFFAOYSA-N
Sulfoacetate 17.40053037 139.978014 C14179 0 0 AGGIJOLULBJGTQ-UHFFFAOYSA-N
N-Nitrosoproline 13.98547505 144.0534442 C19485 HMDB0041946 0 WLKPHJWEIIAIFW-UHFFFAOYSA-N
Oxoglutaric acid 15.0568008 146.0215819 C00026 HMDB0000208_HMDB00208 0 KPGXRSRHYNQIFN-UHFFFAOYSA-N
2-Aceto-2-hydroxybutanoic acid 6.186417435 146.0579192 C06006_C00659 HMDB06900_HMDB0006900 LMFA01050501_LMFA01050383 VUQLHQFKACOHNZ-LURJTMIESA-N
Alanylglycine 12.34715751 146.069158 0 HMDB0006899_HMDB06899 0 CXISPYVYMQWFLE-UHFFFAOYSA-N
Ureidoisobutyric acid 11.85388334 146.069161 C05100 HMDB02031_HMDB0002031 0 PHENTZNALBMCQD-UHFFFAOYSA-N
FA hydroxy(7:0) 4.796719013 146.0942955 0 0 LMFA01050016 RGMMREBHCYXQMA-UHFFFAOYSA-N
O-Acetylserine 10.20722351 147.0531769 C00979 HMDB0003011_HMDB03011 0 VZXPDPZARILFQX-BYPYZUCNSA-N
2-Hydroxyglutaric acid 14.80899695 148.0372187 C02630_C03196_C01087 HMDB00606_HMDB0000606_HMDB0000694_HMDB00694_HMDB0059655 LMFA01050483 HWXBTNAVRSUOJR-GSVOUGTGSA-N
3-carboxy-2,3-dihydroxypropanoate 17.81922718 150.0165211 C00552_C00898 HMDB00956_HMDB0062642 0 FEWJPZIEWOKRBE-UHFFFAOYSA-N
Hydrocinnamic acid 4.372958352 150.0680407 C05629 HMDB00764_HMDB0000764 0 XMIIGOLPHOKFCH-UHFFFAOYSA-N
(acetamidomethyl)phosphonate 14.87248343 153.0191705 0 0 0 FDNUAHPLMXZWLS-UHFFFAOYSA-M
3-sulfopropanoate 15.88202579 153.993661 0 0 0 OURSFPZPOXNNKX-UHFFFAOYSA-N
Orotic acid 9.67608247 156.0171663 C00295 HMDB0000226_HMDB00226 0 PXQPEWDEAKTCGB-UHFFFAOYSA-N
4,5-Dihydroorotic acid 10.67860927 158.0327865 C00337 HMDB0003349_HMDB0000528_HMDB00528 0 UFIVEPVSAGBUSI-UHFFFAOYSA-N
Alpha-Ketooctanoic acid 7.843048488 158.0942762 0 HMDB13211_HMDB0013211 LMFA01060016 GPPUPQFYDYLTIY-UHFFFAOYSA-N
Alanyl-D-alanine 11.03757805 160.0846722 C00993 HMDB03459_HMDB0028680_HMDB0003459 0 DEFJQIDDEAULHB-QWWZWVQMSA-N
Glycyl-Serine 14.17112941 162.0639351 0 HMDB0028850 0 BCCRXDTUTZHDEU-UHFFFAOYSA-N
Rhamnulose 11.10951899 164.0686262 C01721_C00861 HMDB0060267_HMDB0010207_HMDB10207 0 QZNPNKJXABGCRC-OTWZMJIISA-N
4-Pyridoxolactone 13.82248332 165.0426401 C00971 HMDB03454_HMDB0003454 0 HHPDVQLBYQFYFA-UHFFFAOYSA-N
2,3,4,5-Tetrahydroxypentanoic acid 12.47358551 166.0477014 C01685_C00502_C05411_C05412_C00878 HMDB0060255_HMDB00867_HMDB0059750 0 QXKAIJAYHKCRRA-UHFFFAOYSA-N
3-deoxy-D-galactose 11.39137154 166.0841403 0 0 0 KDSPLKNONIUZSZ-HSUXUTPPSA-N
3-Phosphonopyruvate 15.54115736 167.9821863 C02798 0 0 CHDDAVCOAOFSLD-UHFFFAOYSA-N
Uric acid 12.14711968 168.0284635 C00366 HMDB0000289_HMDB00289 0 LEHOTFFKMJEONL-UHFFFAOYSA-N
Phosphodimethylethanolamine 15.02934163 169.0503422 C13482 HMDB0060244 0 BLHVJAAEHMLMOI-UHFFFAOYSA-N
Glycerol 3-phosphate 14.67639096 172.0136573 C00093_C00623 HMDB00126_HMDB0000126 0 AWUCVROLDVIAJX-GSVOUGTGSA-N
Hydantoin-5-propionic acid 15.04084162 172.0484066 C05565 HMDB01212_HMDB0001212 0 VWFWNXQAMGDPGG-UHFFFAOYSA-N
9-Oxo-nonanoic acid 4.792163663 172.1099681 C16322 HMDB0094711 LMFA01060160 WLGDDELKYAWBBL-UHFFFAOYSA-N
FA oxo(9:0) oxo-nonanoic acid 7.838918212 172.109983 0 0 LMFA01060022 SHDOPXQMNJDYDK-UHFFFAOYSA-N
Capric acid 4.24466896 172.1463737 C01571 HMDB00511_HMDB0000511 LMFA01010010 GHVNFZFCNZKVNT-UHFFFAOYSA-N
Hexanoylglycine 4.892492845 173.1052389 0 HMDB0000701_HMDB00701 0 UPCKIPHSXMXJOX-UHFFFAOYSA-N
FA hydroxy(9:0) hydroxy-nonanoic acid 4.362009107 174.1255724 0 0 LMFA01050024_LMFA01050456 BTJFTHOOADNOOS-UHFFFAOYSA-N
N5-formyl-N5-hydroxy-L-ornithine 12.81751954 176.0797119 0 0 0 KORLZEIJSHHTDW-UHFFFAOYSA-N
Alanyl-Serine 12.23741772 176.0797143 0 HMDB0028696 0 IPWKGIFRRBGCJO-UHFFFAOYSA-N
4-Hydroxy-4-methylglutamate 12.68680748 177.0637246 C06034 0 0 ONTAOGAXMOTXQW-DZSWIPIPSA-N
2-Keto-3-deoxy-D-gluconic acid 12.19187655 178.0478098 C01216_C00204 HMDB0001353_HMDB01353 LMFA01050486_LMFA01050475 WPAMZTWLKIDIOP-NQXXGFSBSA-N
5-deoxy-D-glucuronate 11.48024241 178.0478558 0 0 0 HPITTXOWHLWIEK-IWGUZYHVSA-M
FA hydroxy(12:1) 4.340930572 178.0629879 0 0 LMFA01030711_LMFA01030710 CRRZPEMJSQSTDV-UHFFFAOYSA-N
Methyleugenol 4.37527119 178.099399 C10454 HMDB0031864 0 ZYEMGPIYFIJGTP-UHFFFAOYSA-N
Hippuric acid 7.643730037 179.0582114 C01586 HMDB11723_HMDB0000714_HMDB0062583 0 QIAFMBKCNZACKA-UHFFFAOYSA-N
Galactose 12.36653327 180.0634089 C00124_C00984 HMDB0033704_HMDB00143 0 WQZGKKKJIJFFOK-SVZMEOIVSA-N
myo-Inositol 17.01621223 180.063484 C00137_C06152_C06153 HMDB0062138_HMDB0034220_HMDB0006088_HMDB06088_HMDB0240209_HMDB0000211_HMDB0240211_HMDB00211_HMDB0240208_HMDB0240210_HMDB0240207 0 CDAISMWEOUEBRE-GPIVLXJGSA-N
Polystyrene sulfonate 3.791466668 184.0192913 0 HMDB0015435 0 MAGFQRLKWCCTQJ-UHFFFAOYSA-N
2-Hydroxy-3-(phosphonatooxy)propanoate 16.34640639 185.993006 C00197 HMDB00807_HMDB0060180 0 OSJPPGNTCRNQQC-UWTATZPHSA-N
7,8-diketopelargonate 4.828056035 186.0893419 0 0 0 LUCODFUPVSYZRC-UHFFFAOYSA-N
Undecanoic acid 4.183852293 186.1619997 C17715 HMDB0000947_HMDB00947 LMFA01010011 ZDPHROOEEOARMN-UHFFFAOYSA-N
Indoleacrylic acid 8.816930587 187.0633778 0 HMDB0000734_HMDB00734 0 SXOUIMVOMIGLHO-AATRIKPKSA-N
2-Hydroxydecanoate 4.181125005 188.1412387 0 HMDB0094656 LMFA01050029_LMFA01050244 GHPVDCPCKSNJDR-UHFFFAOYSA-N
N-Amidino-L-glutamate 12.48041759 189.0749238 C03140 0 0 RHVVRMJOHATSPD-VKHMYHEASA-N
Carglumic acid 16.19126197 190.0590826 C05829 HMDB0015673_HMDB0062795 0 LCQLHJZYVOQKHU-VKHMYHEASA-N
2-carboxy-L-xylonolactone 17.61109842 192.027154 0 0 0 ZNJUNWARRIXWAA-UHFFFAOYSA-M
Quinic acid 12.14658869 192.0634776 C06746_C00296 HMDB0003072_HMDB03072 0 AAWZDTNXLSGCEK-RKGSPJAZSA-N
Phenylacetylglycine 4.748804168 193.0738441 C05598 HMDB0000821_HMDB00821 0 UTYVDVLMYQPLQB-UHFFFAOYSA-N
idopyranuronate 14.00110468 194.0427685 0 0 0 AEMOLEFTQBMNLQ-ISAMGBGPSA-M
Scytalone 7.786972 194.0579504 C00779 0 0 RTWVXIIKUFSDJB-ZETCQYMHSA-N
1-thio--D-glucose 8.083804603 196.0405062 0 0 0 JUSMHIGDXPKSID-UHFFFAOYSA-N
Gluconic acid 13.07752653 196.0583606 C00880_C00800_C00770_C15930_C00514_C00257 HMDB03290_HMDB00625 0 RGHNJXZEOKUKBD-UHFFFAOYSA-N
Galactonic acid 13.98711446 196.058375 C00880 HMDB00565_HMDB0000565 0 RGHNJXZEOKUKBD-MGCNEYSASA-N
Altronate 13.62900835 196.0583779 C00817 0 0 RGHNJXZEOKUKBD-AIHAYLRMSA-N
Sulfobutanedioic acid 20.54292427 197.9835172 0 HMDB0040585 0 ULUAUXLGCMPNKK-UHFFFAOYSA-N
FA (12:1) Decenedioic acid 4.832506815 200.1048991 0 HMDB00603 LMFA01170032 XUNMWLWTZWWEIE-UHFFFAOYSA-N
Bergaptol 14.99397216 202.0266947 C00758 HMDB0013679 0 GIJHDGJRTUSBJR-UHFFFAOYSA-N
Sebacic acid 4.473690912 202.1205242 C08277 HMDB0000792_HMDB00792 LMFA01170006 CXMXRPHRNRROMY-UHFFFAOYSA-N
Isoleucyl-Alanine 7.85895516 202.1316694 0 HMDB0028900 0 RCFDOSNHHZGBOY-UHFFFAOYSA-N
Glutaminylglycine 11.6180931 203.0906846 0 HMDB0028797 0 JEFZIKRIDLHOIF-BYPYZUCNSA-N
Ala/Gly/Gly 13.80974127 203.0908132 0 0 0 VGPWRRFOPXVGOH-BYPYZUCNSA-N
beta-aspartyl-L-alanine 15.16879996 204.0747028 0 HMDB11162_HMDB0011162 0 ARSVRKCVNFIICJ-UHFFFAOYSA-N
N6-Acetyl-N6-hydroxy-L-lysine 9.274234338 204.1110524 C03955 0 0 YXKGOSZASIKYPU-ZETCQYMHSA-N
N-hydroxy DAP 11.75317309 206.0902644 0 0 0 YCDSWADGJKMVHC-UHFFFAOYSA-N
alpha-Irone 4.347931047 206.1670673 C09690_C11350 HMDB0061831_HMDB0035631 0 JZQOJFLIJNRDHK-CMDGGOBGSA-N
4-Octylphenol 6.797733307 206.1670728 C14132 0 0 NTDQQZYCCIDJRK-UHFFFAOYSA-N
N-Acetyl-L-phenylalanine 4.839755588 207.0895216 C03519_C05620 HMDB00512_HMDB0000512 0 CBQJSKKFNMDLON-JTQLQIEISA-N
N-Benzyloxycarbonylglycine 4.447489845 209.0688282 C03710 0 0 CJUMAFVKTCBCJK-UHFFFAOYSA-N
P-DPD 12.21185292 212.0085468 0 0 0 DTZHMTDUIGHESZ-UHFFFAOYSA-N
phosphinomethylisomalate 15.08720929 212.0086919 0 0 0 RZQCPFXISXNJHP-UHFFFAOYSA-N
phosphinomethylmalate 13.45765737 212.0086967 0 0 0 ZKRDXWTUWPUWEG-UHFFFAOYSA-N
Tridecanoic acid 4.053356795 214.1933285 C13795_C17076 HMDB00910_HMDB0000910 LMFA01010013 SZHOJFHSIKHZHA-UHFFFAOYSA-N
Undecanedioic acid 4.417902305 216.1361589 0 HMDB00888_HMDB0000888 LMFA01170007 LWBHHRRTOZQPDM-UHFFFAOYSA-N
Glutamylalanine 14.01986473 218.0901909 0 HMDB03764_HMDB0003764 0 JZDHUJAFXGNDSB-WHFBIAKZSA-N
gamma-Glutamylalanine 14.82561295 218.0903249 C03740_C03738 HMDB0006248_HMDB0036301_HMDB06248 0 WQXXXVRAFAKQJM-WHFBIAKZSA-N
Isophosphamide mustard 4.199504612 219.9935126 0 HMDB0060691 0 BKCJZNIZRWYHBN-UHFFFAOYSA-N
beta-aspartyl-L-serine 15.36427595 220.0695695 0 HMDB11168_HMDB0011168 0 NXUUVXVCYTVIQQ-UHFFFAOYSA-N
Apiole 7.80870759 222.0892614 C10429 HMDB0033776 0 QQRSPHJOOXUALR-UHFFFAOYSA-N
Phenylalanyl-Glycine 7.858837292 222.1003385 0 HMDB0028995 0 GLUBLISJVJFHQS-UHFFFAOYSA-N
Rishitin 4.098637125 222.1620451 C09715 HMDB0035593 0 XSCYYIVXGBKTOC-UHFFFAOYSA-N
4-Amino-4-deoxychorismate 12.58000833 225.0636181 C11355 0 0 OIUJHGOLFKDBSU-HTQZYQBOSA-N
2-amino-3-(4-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid 4.483972197 225.1000535 0 HMDB0142154 0 BQHWFYPBSKGBMV-NSHDSACASA-N
Myristic acid 4.008201518 228.2089727 C06424 HMDB00806_HMDB0000806 LMFA01010044_LMFA01010014 TUNFSRHWOTWDNC-UHFFFAOYSA-N
Ribose 5-phosphate 15.25536024 230.0191547 C00117 HMDB0001548_HMDB01548 0 KTVPXOYAKDPRHY-SOOFDHNKSA-N
Isoleucyl-Valine 7.79534613 230.1627493 0 HMDB0028920 0 BCXBIONYYJCSDF-UHFFFAOYSA-N
kifunensine 13.78386937 232.0693917 0 0 0 OIURYJWYVIAOCW-RWOPYEJCSA-N
Isoleucyl-Threonine 7.857934302 232.1420787 0 HMDB0028917 0 DRCKHKZYDLJYFQ-UHFFFAOYSA-N
beta-aspartyl-L-threonine 15.18723416 234.0851876 0 HMDB11169_HMDB0011169 0 XPMVVZFGFJOFSL-UHFFFAOYSA-N
2-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid 4.341770328 236.1048127 C12457 HMDB0135908 0 VBHJEUYYPUPECH-UHFFFAOYSA-N
Secobarbital 4.83354543 238.1319597 0 HMDB0014562 0 KQPKPCNLIDLUMF-UHFFFAOYSA-N
2-{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acid 4.821122205 239.0793931 0 HMDB0131468 0 UFBSPOIKQBQXCT-UHFFFAOYSA-N
avenolide 4.012293208 240.1360806 0 0 0 UOBYXVHBYDUQMN-JLOHTSLTSA-N
Inositol cyclic phosphate 16.64084264 242.0193319 C04299 HMDB01125_HMDB0001125 0 SXHMVNXROAUURW-FTYOSCRSSA-N
Genipinic acid 7.733321982 242.0794039 0 HMDB0038126 0 XNIJPPBKASPAIZ-UHFFFAOYSA-N
2-isocapryloyl-hydroxymethyl--butyrolactone 4.847488612 242.1518427 0 0 0 REAWNMHCBIUKLZ-UHFFFAOYSA-N
FA methyl(14:0) 3.97981061 242.224708 C16665 0 LMFA01020008 XKLJLHAPJBUBNL-UHFFFAOYSA-N
gamma-Glutamyl-beta-cyanoalanine 11.16545297 243.0855136 C05711 HMDB0060478 0 QUAADUAOVLZBJM-WDSKDSINSA-N
Glutamylproline 13.93352548 244.1059489 0 HMDB0028827 0 YBTCBQBIJKGSJP-BQBZGAKWSA-N
N-(6-Aminohexanoyl)-6-aminohexanoate 4.837571277 244.1781106 C01255 0 LMFA00000009 IWENLYKHSZCPRD-UHFFFAOYSA-N
Leucyl-Leucine 7.80207258 244.1783147 C11332 HMDB0028933 0 LCPYQJIKPJDLLB-UHFFFAOYSA-N
5,6-Dihydrouridine 12.57025271 246.0851041 0 HMDB0000497_HMDB00497 0 ZPTBLXKRQACLCR-XVFCMESISA-N
beta-aspartyl-L-leucine 11.49491001 246.1216132 0 HMDB11166_HMDB0011166 0 IYJILWQAFPUBHP-UHFFFAOYSA-N
N-Succinyl-L-glutamate 13.5839759 247.0691954 C05931 0 0 JCNBNOQGFSXOML-YFKPBYRVSA-N
Glutamylthreonine 13.88220885 248.1009638 0 HMDB0028829 0 JSIQVRIXMINMTA-ZDLURKLDSA-N
Eucaglobulin 7.571324227 249.0873214 0 HMDB0036742 0 GMBUWWLCKJYTTG-UHFFFAOYSA-N
2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate 12.75004123 250.0331254 0 HMDB0039464 0 LRKSHTQJEZSHGG-WEVVVXLNSA-N
3-Hydroxyhexobarbital 7.870468618 252.111105 C03068 0 0 CQIGOIONTHSZEA-UHFFFAOYSA-N
Gallicynoic acid A 4.28446816 254.1517821 0 0 LMFA01050575 WSAOFJBMEVAKDJ-YVMONPNESA-N
Palmitoleic acid 3.95974699 254.2248093 C08362 HMDB03229_HMDB0012328_HMDB0003229_HMDB12328 LMFA01030056_LMFA01030057 SECPZKHBENQXJG-FPLPWBNLSA-N
Palmitic acid 3.943069735 256.2401492 C00249 HMDB00220_HMDB0000220 LMFA01010001_LMFA01010046 IPCSVZSSVZVIGE-UHFFFAOYSA-N
Ala/Ala/Pro 15.23234899 257.1375535 0 0 0 CXRCVCURMBFFOL-FXQIFTODSA-N
N-Lauroylglycine 4.544468785 257.1989849 0 HMDB13272_HMDB0013272 0 JWGGSJFIGIGFSQ-UHFFFAOYSA-N
Glucosamine 6-phosphate 16.15854655 259.04576 C00352 HMDB0001254_HMDB01254 0 XHMJOUIAFHJHBW-UKFBFLRUSA-N
Caffeic acid 3-sulfate 15.27103971 259.9997283 0 HMDB0041706_HMDB0127962 0 VWQNTRNACRFUCQ-DUXPYHPUSA-N
Methyl-5-thio-D-ribose 1-phosphate 12.46934497 260.0117451 C04188 HMDB00963 0 JTFITTQBRJDSTL-KAZBKCHUSA-N
Hexose phosphate 14.8566113 260.0296443 C02965_C02962 0 0 NBSCHQHZLSJFNQ-UHFFFAOYSA-N
Glucose 6-phosphate 16.76210927 260.02978 C00092 HMDB01401_HMDB0001401 0 NBSCHQHZLSJFNQ-GASJEMHNSA-N
Fructose 6-phosphate 15.60004623 260.0297806 C00085 HMDB0000124_HMDB00124 0 GSXOAOHZAIYLCY-HSUXUTPPSA-N
gamma-Glutamylleucine 6.940187892 260.1372057 0 HMDB0011171_HMDB11171 0 MYFMARDICOWMQP-YUMQZZPRSA-N
Ala/Asp/Gly 15.17250643 261.0960518 0 0 0 KIUYPHAMDKDICO-WHFBIAKZSA-N
Sorbitol-6-phosphate 14.89012508 262.0453729 C00644_C02810_C01096 HMDB05831_HMDB01530_HMDB0005831 0 GACTWZZMVMUKNG-UHFFFAOYSA-N
beta-aspartyl-L-glutamic acid 13.88878801 262.0800891 0 HMDB11164_HMDB0011164 0 DBMVITQDGVMXEY-UHFFFAOYSA-N
N-Acetylcystathionine 12.25498155 264.0779474 0 HMDB02381_HMDB0002381 0 QWACVTVBTRSCRL-PKPIPKONSA-N
2,3-Diphosphoglyceric acid 17.75988877 265.9593557 C01159 HMDB01294_HMDB0001294 0 XOHUEYCVLUUEJJ-UWTATZPHSA-N
3',4',5'-Trimethoxycinnamyl alcohol acetate 4.365282465 266.1153459 0 HMDB0040891 0 IMLQOKDTSYBFHF-WAYWQWQTSA-N
Phenylalanyl-Threonine 7.878784827 266.1267258 0 HMDB0029005 0 NYQBYASWHVRESG-UHFFFAOYSA-N
sodium dodecyl sulfate 3.78645757 266.1551218 0 0 0 MOTZDAYCYVMXPC-UHFFFAOYSA-N
Seryltyrosine 10.49302458 268.1055382 0 HMDB0029051 0 MALNXHYEPCSPPU-UHFFFAOYSA-N
N-Butyl-beta-carboline-3-carboxylate 4.340925908 268.1208673 C13805 0 0 WGNGIELOOKACSB-UHFFFAOYSA-N
Histidinyl-Leucine 7.874898993 268.1533732 C05010 HMDB0028889 0 MMFKFJORZBJVNF-UHFFFAOYSA-N
FA methyl(16:1) 3.967223497 268.240297 0 0 LMFA01020203 DINXWFVSXJCVPK-JQIJEIRASA-N
2-{[hydroxy(2,3,4-trimethoxyphenyl)methylidene]amino}acetic acid 4.752764837 269.0897568 0 HMDB0142117 0 WIGPKROUXMWBRT-UHFFFAOYSA-N
FA oxo(16:0) 4.002097713 270.2193793 0 0 LMFA01060050 ZVNHILZUTNYFGT-UHFFFAOYSA-N
Heptadecanoic acid 3.91734774 270.2558602 0 HMDB02259_HMDB0002259 LMFA01010017_LMFA01010048 KEMQGTRYUADPNZ-UHFFFAOYSA-N
2-Hydroxyhexadecanoic acid 3.988136372 272.2349645 0 HMDB0031057 LMFA01050422_LMFA01050423_LMFA01050047 JGHSBPIZNUXPLA-OAHLLOKOSA-N
3-beta-D-Glucopyranuronosyloxy-5-methylisoxazole 12.08931095 275.0648394 C11107 0 0 VYCMOHPABBFZCR-CRKKBNSPSA-N
6-Phosphogluconic acid 16.67345282 276.0248694 C00345 HMDB0001316_HMDB01316 0 BIRSGZKFKXLSJQ-SQOUGZDYSA-N
2-C-methyl-D-erythritol-2,4-cyclodiphosphate 15.04610183 277.9956777 0 0 0 SFRQRNJMIIUYDI-UHNVWZDZSA-L
Glutamylmethionine 11.89536073 278.0936472 0 HMDB0028825 0 SXGAGTVDWKQYCX-BQBZGAKWSA-N
Isoleucyl-Phenylalanine 4.710872605 278.1636178 0 HMDB0028914 0 WMDZARSFSMZOQO-UHFFFAOYSA-N
1-(4-Hydroxy-3-methoxyphenyl)-3-decanone 4.011237025 278.1882874 C10482 HMDB0030801 0 CZNLTCTYLMYLHL-UHFFFAOYSA-N
FA (18:3) 3.938110595 278.2248489 0 0 LMFA01030140_LMFA01031055 FEWFGHQMEYATJR-XTEDJDMISA-N
Phenylalanyl-Aspartate 10.65321272 280.1060102 0 HMDB00706_HMDB0028991 0 HWMGTNOVUDIKRE-UHFFFAOYSA-N
FA (18:2) 3.919440923 280.2403649 0 0 LMFA01030115 QJKCKUNKNNYJNS-BNFZFUHLSA-N
2-[4,6-dihydroxy-3-(4-hydroxy-3-methylbut-2-en-1-yl)-2-methoxyphenyl]acetic acid 4.820161155 282.1103653 0 HMDB0125459 0 YHQXVLCFMWZANG-UHFFFAOYSA-N
octadecenoic acid 3.909008362 282.2559887 0 HMDB0062242 LMFA01030069_LMFA01030068 RVUCYJXFCAVHNC-QXMHVHEDSA-N
2-Phenylethyl beta-D-glucopyranoside 7.850435615 284.1258571 0 HMDB0029819 0 MLRIJUWUQTVDQE-UHFFFAOYSA-N
Stearic acid 3.900726527 284.2715202 C01530 HMDB00827_HMDB0000827 LMFA01010018_LMFA01010047 QIQXTHQIDYTFRH-UHFFFAOYSA-N
Pilosine 7.851661145 286.1312412 C10610 0 0 DZOVBAVEJYPSLL-JDLVMGNASA-N
Orotidine 11.73728971 288.0594826 C01103 HMDB0000788_HMDB00788 0 FKCRAVPPBFWEJD-XVFCMESISA-N
Ile/Ala/Ser 9.045550052 289.1637101 0 0 0 HDOYNXLPTRQLAD-JBDRJPRFSA-N
Sedoheptulose 7-phosphate(2-) 15.93802598 290.040445 C05382 HMDB0062754 0 JDTUMPKOJBQPKX-UHFFFAOYSA-N
Dedimethylchlorpromazine 12.45085401 290.0645187 0 HMDB0061134_HMDB0061160 0 ZTQZBABFEUDZFE-UHFFFAOYSA-N
2-Deoxy-2,3-dehydro-N-acetylneuraminic acid 12.16179171 291.0953237 C04580 0 0 JINJZWSZQKHCIP-IUSKBOIHSA-N
2,7-Anhydro-alpha-N-acetylneuraminic acid 12.71673155 291.0953992 C04521 0 0 NCMJSVDTRDLWJE-GSQQXRCOSA-N
8-hydroxy-17-octadecadien-9-ynoic acid 4.232027273 292.2039295 0 0 LMFA01050282_LMFA02000191 KICRKYKTMPUVKC-BQYQJAHWSA-N
Embelin 7.752066595 294.1831675 C10342 0 0 IRSFLDGTOHBADP-UHFFFAOYSA-N
Phytuberin 4.013322727 294.1833074 C09709 HMDB0035754 0 YARAJYKHRCCDLG-UHFFFAOYSA-N
4-Nitrophenyl-3-ketovalidamine 13.84547871 296.1009367 C03995 0 0 JYWZXKMMEIJNKK-IGCXTIMSSA-N
2-(4-sulfophenyl)decane 3.817782535 298.1603859 0 0 0 CKICALMPWLOSSS-UHFFFAOYSA-M
3-Oxooctadecanoic acid 3.958276528 298.251181 0 HMDB0010736_HMDB10736 LMFA01060060_LMFA02000240 YQGGUZWHNVQJMF-UHFFFAOYSA-N
Tuberculostearic acid 3.871658313 298.2873182 C16794 HMDB0004085_HMDB04085 LMFA01020269_LMFA01020015_LMFA01020396 BEOUGZFCUMNGOU-UHFFFAOYSA-N
4'-Phosphopantothenate 14.78308993 299.0771391 C03492 HMDB01016_HMDB0062700_HMDB0001016 0 XHFVGHPGDLDEQO-UHFFFAOYSA-N
diazaborine 10.40676815 300.073378 0 0 0 UQIDNSKBUXCODH-UHFFFAOYSA-N
6,7-Dihydroxy-5,4'-dimethoxy-flavylium 9.691799023 300.0991845 0 0 LMPK12010441 XPZAWRNPMRAKDD-UHFFFAOYSA-O
Salidroside 7.854963525 300.1207027 C06046 0 0 ILRCGYURZSFMEG-RGDJUOJXSA-N
2-Hydroxystearic acid 4.008999992 300.2665443 C03045_C03042 HMDB0062549 LMFA02000120_LMFA01050054_LMFA01050286_LMFA01050485_LMFA02000195 KIHBGTRZFAVZRV-UHFFFAOYSA-N
N-Acetylglucosamine 6-phosphate 14.71749827 301.0563599 C00357 HMDB01062_HMDB02817_HMDB0002817 0 BRGMHAYQAZFZDJ-PVFLNQBWSA-N
4-Nitrophenol-alpha-D-galactopyranoside 12.33170687 301.0805745 C04452 0 0 IFBHRQDFSNCLOZ-YBXAARCKSA-N
Glu/Gly/Pro 13.90895538 301.1278467 0 0 0 OPAINBJQDQTGJY-YUMQZZPRSA-N
PIPES 14.89913895 302.0601447 0 0 0 IHPYMWDTONKSCO-UHFFFAOYSA-N
Neuromedin B (1-3) 9.31634306 302.159192 0 HMDB0013016_HMDB13016 0 JVWPPCWUDRJGAE-JGVFFNPUSA-N
Glu/Gly/Val 12.29442501 303.143177 0 0 0 HILMIYALTUQTRC-XVKPBYJWSA-N
Demonomethylchlorpromazine 12.58480985 304.0798244 0 HMDB0061135 0 YHFXGBOUSIKGMZ-UHFFFAOYSA-N
kauralexin A1 3.940187882 304.2406711 0 0 0 KNCGYSOHQZGPKT-UHFFFAOYSA-M
N-(4-oxoglutaryl)-L-cysteinylglycine 11.71850931 306.0522488 0 0 0 PMIVQUCENWNWHX-YFKPBYRVSA-L
Neodulin 14.67343324 308.0690751 0 0 LMPK12070037 VZDPNKZCXYBWLM-UHFFFAOYSA-N
Ala/Gly/Tyr 7.891415745 309.1324454 0 0 0 NIZKGBJVCMRDKO-KWQFWETISA-N
6-[2-carboxy-2-(hydroxymethyl)-2-methylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 14.61851287 310.0892507 0 HMDB0127649 0 FPMYMXMFCSWJAE-UHFFFAOYSA-N
1-O-Cinnamoyl-beta-D-glucose 4.340929638 310.1052066 C04164 HMDB0030293 0 CJGRGYBLAHPYOM-VOTSOKGWSA-N
Glutamyltyrosine 12.46481976 310.1170225 0 HMDB0028831 0 YSWHPLCDIMUKFE-QWRGUYRKSA-N
Botrydial 3.998346225 310.1786825 C09622 0 LMPR0103640001 SJFIYVCSGNWVPJ-GKKOWQTJSA-N
Eicosenoic acid 3.87013485 310.2874169 0 HMDB0062436 LMFA01030084_LMFA01030700 LQJBNNIYVWPHFW-QXMHVHEDSA-N
Caftaric acid 12.49237302 312.0472775 0 HMDB0013680_HMDB0029276 0 SWGKAHCIOQPKFW-JTNORFRNSA-N
N-Undecylbenzenesulfonic acid 3.797599977 312.1761309 0 HMDB0032549 0 UCDCOJNNUVYFKJ-UHFFFAOYSA-N
4-acetoxy-10,15-dihydroxyprobotryane 4.177322723 312.1935598 0 0 0 XEUSNZUHUUORTO-SJSNFWCWSA-N
Arachidic acid 3.863223452 312.3031152 C06425 HMDB02212_HMDB0002212 LMFA01010049_LMFA01010020 VKOBVWXKNCXXDE-UHFFFAOYSA-N
FA hydroxy(18:0) 4.18876063 316.2615424 0 0 LMFA01050085_LMFA02000137 UAZFXPRZXKJSFJ-UHFFFAOYSA-N
Isoleucyl-Tryptophan 4.829183325 317.1744136 0 HMDB0028918 0 BVRPESWOSNFUCJ-UHFFFAOYSA-N
8-Chloro-5,7,4'-trihydroxy-3-C-methylflavanone 10.23692316 320.0447854 0 0 LMPK12140304 ZOHPKYIJNNAJAJ-UHFFFAOYSA-N
methyl phosphate 5.440039797 320.1029926 0 0 0 PRIZOUVQORUAFY-UHFFFAOYSA-L
16-bromo-hexadecadien-5,13-diynoic acid 12.48579808 322.0568406 0 0 LMFA01090111 SZAPXCHRVBBPHP-GRRSNZMVSA-N
3'-UMP 14.78849442 324.0360616 C01368 HMDB0060282 0 FOGRQMPFHUHIGU-XVFCMESISA-N
Bis-D-fructose 2',1:2,1'-dianhydride 14.51955561 324.1048896 C04333 0 0 DKOQIDXJOZQKIG-TWOHWVPZSA-N
2-Dodecylbenzenesulfonic acid 3.778829517 326.1917846 0 HMDB0031031 0 WBIQQQGBSDOWNP-UHFFFAOYSA-N
Glu/Ser/Val 11.06773405 333.1539491 0 0 0 DMYACXMQUABZIQ-NRPADANISA-N
1-(sn-Glycero-3-phospho)-myo-inositol 15.83735459 334.0668488 C01225 HMDB0011649_HMDB11649 0 BMVUIWJCUQSHLZ-UJGXJMNGSA-N
glutathione sulfinate 16.71462047 339.0741411 0 0 0 DMAPAHUEYHXRFI-WDSKDSINSA-L
11-dehydro-2,3-dinor-TXB2 4.607206875 340.1886593 0 0 LMFA03030013 PJAAKFHMQLYVGV-YCEKRRLLSA-N
C22-mycosanoate 3.835324223 340.3343224 0 0 0 COAODRXSFBPEHK-UHFFFAOYSA-M
Ala/Ala/Ala/Asp 13.18994984 346.1490235 0 0 0 PUXHZYMUYAGVOA-XAMCCFCMSA-N
Guanosine 2',3'-cyclic phosphate 12.44917687 347.0633964 C06194 HMDB0011629_HMDB11629 0 UASRYODFRYWBRC-UUOKFMHZSA-N
Dide-O-methylsimmondsin 13.8585892 347.1215025 0 HMDB0041207 0 MRQYIJOEUFLPMV-KTAJNNJTSA-N
dXMP 15.13471945 348.0473468 0 0 0 RTWWRSBEQVIVBY-UHFFFAOYSA-N
4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-pyridinium (HPP+) 16.63327451 353.0977915 0 HMDB0061000 0 KAPIKUHBALFONG-UHFFFAOYSA-N
Phenolsulfonphthalein 7.840600953 354.0563464 C12600 0 0 BELBBZDIHDAJOR-UHFFFAOYSA-N
Tarennoside 16.5034157 358.1263039 C11654 0 0 CSSBAEZXGJABKW-SWZHBTMOSA-N
guanosine 2'-monophosphate 16.37217226 363.0583514 0 0 0 WTIFIAZWCCBCGE-UUOKFMHZSA-L
Tetracosanoic acid 3.813603753 368.3657917 C08320 HMDB0002003_HMDB02003 LMFA01010051_LMFA01010024 QZZGJDVWLFXDLK-UHFFFAOYSA-N
Isradipine 13.87761183 371.1476223 0 HMDB0014415 0 HMJIYCCIJYRONP-UHFFFAOYSA-N
Gossypetin 7-methyl ether 8-acetate 16.82423953 374.0635052 0 0 LMPK12113256_LMPK12113347 ATGKLATVDOAAOB-UHFFFAOYSA-N
Trp/Gly/Gly/Gly 16.47751333 375.1541759 0 0 0 ZJKAPLSVKQSVCX-LBPRGKRZSA-N
Glu/Asp/Ile 14.6936655 375.1645042 0 0 0 IESFZVCAVACGPH-PEFMBERDSA-N
Ala/Asp/Asp/Gly 17.00725493 376.1232549 0 0 0 FJNHTCKVFSDBDG-ACZMJKKPSA-N
Glu/Met/Thr 11.90011845 379.1414844 0 0 0 YHOJJFFTSMWVGR-HJGDQZAQSA-N
N-Acetyl-D-glucosamine 1,6-bisphosphate 16.52645325 381.0230403 C04461 0 0 WBYIPZVSBSKNQR-PVFLNQBWSA-N
Sphinganine 1-phosphate 4.855220827 381.2642689 C01120 HMDB01383_HMDB0001383 LMSP01050002 YHEDRJPUIRMZMP-ZWKOTPCHSA-N
Acetyl-maltose 15.16778229 384.1258503 C02130 0 0 QBQSGZSHVKFNMZ-SASNSOKNSA-N
(13S,14R)-1,13-dihydroxy-N-methylcanadine 10.38277167 385.1520579 0 0 0 NEHFHOHLVOGDCL-HVHHGIHYSA-O
7-(4-Carboxybutanamido)cephalosporanate 10.20161376 386.0795155 C15666 0 0 IXUSDMGLUJZNFO-BXUZGUMPSA-N
Burseran 4.342611073 386.1730592 C10547 0 0 VJMJISPSGHVBBU-IRXDYDNUSA-N
Ala/Val/Asp/Ser 12.17829416 390.1753921 0 0 0 DDPKBJZLAXLQGZ-KBIXCLLPSA-N
N-acetyldemethylphosphinothricyl-L-alanyl-L-leucine 13.83742442 393.1672484 0 0 0 CNDQGYUQXKARBT-DLOVCJGASA-L
methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate 4.31809075 396.2512844 0 0 LMFA01040054 SGTSZTLPOBUMKG-CXQIITPCSA-N
Sphenostylin D 4.441183345 402.1685713 0 0 LMPK12070121 WBVOLBHXLNDIRL-UHFFFAOYSA-N
CDP 16.59172938 403.0190787 C00112 HMDB01546_HMDB0001546 0 ZWIADYZPOWUWEW-XVFCMESISA-N
Uridine 5'-diphosphate 16.03858694 404.0026805 C00015 HMDB00295_HMDB0000295 0 XCCTYIAWTASOJW-XVFCMESISA-N
Eupatocunin 4.390956483 404.1838749 C09437 0 0 JWMHJIFDEKQJQY-RQTLWOOHSA-N
2,4-diamino-6-ethyl-5,3'-(2-cyclohexylphenoxy)prop-1'-yloxypyrimidine 4.336264757 412.2467915 0 0 0 GKVIGLISMFSOPU-UHFFFAOYSA-N
5-{[-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxy-4-(sulfooxy)cyclohex-1-ene-1-carboxylic acid 15.55927226 416.0424723 0 HMDB0130155 0 OSQOSDCSYSIPFY-DUXPYHPUSA-N
AMP-Mor 14.71628881 416.120102 0 0 0 XXDDQPLHHUHJOU-UHFFFAOYSA-N
Ala/Glu/Ile/Ser 7.893279203 418.2065794 0 0 0 IPFKAWDVUAHQOT-XGZQDADWSA-N
Ala/Asp/Gly/Tyr 13.93192633 424.1600288 0 0 0 CLXQCVYNEPSKFH-XDTLVQLUSA-N
His/Pro/Ser/Ser 13.86486257 426.1857032 0 0 0 ZTYIBLOAGUIYTJ-CYDGBPFRSA-N
Arg/Val/Gly/Pro 13.83954909 427.2534658 0 0 0 QJXAFOSKZHOIGH-OBJOEFQTSA-N
6-[2-(carboxymethyl)-3,5-dihydroxy-4-(3-methylbut-2-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 14.88214506 428.1326597 0 HMDB0125492 0 ANFVHKJDDNCHKU-UHFFFAOYSA-N
Asn/Leu/Pro/Ser 14.71056208 429.2227243 0 0 0 BBSHAFJMSDZBHX-CYDGBPFRSA-N
Ala/Thr/Asp/Gln 14.08258912 433.1813874 0 0 0 NTXKFXKYJSBNFW-WZQRHETMSA-N
Asn/Thr/Cys/Cys 14.46163144 439.1184191 0 0 0 KKTGUGCOBVTDEZ-FVAYPZGXSA-N
Asn/Val/Val/Asp 11.37002947 445.2181599 0 0 0 ZCELEGQEPRFBHA-NUZBWSBOSA-N
Dichotosin 4.329926893 448.1727247 0 0 LMPK12020272 MPDDNOZYQCUCDA-VXRMHVKASA-N
Glu/Glu/Ser/Thr 15.14926684 464.1758597 0 0 0 CFTNQSBQYIXTSP-VQAIZDJRSA-N
LysoPE(18:1) 4.620954955 465.3222712 0 0 LMGP02060004 CDONWGCJDDHTLP-DJYGDJEFSA-N
Cholesterol sulfate 3.708043197 466.3123436 C18043 HMDB0000653_HMDB00653 LMST05020016 BHYOQNUELFTYRT-DPAQBDIFSA-N
Pro/Val/Val/Tyr 13.83745692 476.262694 0 0 0 VJNTZIHIYXVASN-MUGJNUQGSA-N
Ala/Met/Met/Met 9.90825303 482.1687418 0 0 0 LOQNQVLJNGVZQD-XUXIUFHCSA-N
Asp/Phe/Phe/Gly 13.06800161 484.1955207 0 0 0 RFDVFHBMEPJHFD-FHWLQOOXSA-N
1-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) 3.961481372 484.2805878 0 0 LMGP04050008 BVJSKAUUFXBDOB-LEWJYISDSA-N
Cys/Cys/Ser/Ser/Ser 14.40966667 485.1240835 0 0 0 ZUYOXFKXUWGICA-WYCDGMCDSA-N
agarotriose 15.16554862 486.1585951 0 0 0 VPMAFOPPEUEPNR-NIVKMDADSA-N
Ala/Phe/Phe/Cys 13.22255 486.1945928 0 0 0 VMLSKBXMCROELZ-KNTRFNDTSA-N
Ala/Asp/Gln/Tyr 12.44543433 495.197595 0 0 0 BWFPLFQGDQLDQD-HJPIBITLSA-N
Ala/Met/Asp/Tyr 10.38416206 498.1797166 0 0 0 REAQAWSENITKJL-DDWPSWQVSA-N
Asp/Met/Phe/Ser 9.638504707 498.1797448 0 0 0 WGANZJRNXFCLQM-VGWMRTNUSA-N
Ala/Cys/Cys/Lys/Ser 14.77292061 510.1943639 0 0 0 AEJNGVUMBVMHGQ-VLJOUNFMSA-N
a 2-acyl-sn-glycero-3-phosphoglycerol (n-C18:1) 3.933711752 510.2960302 0 0 0 MQIOPFNXRQHRLN-CLALVQGDSA-M
1-Stearoylglycerophosphoglycerol 3.919262032 512.3117589 0 HMDB0061697 LMGP04050009 HFJVKBVEKQHVTO-UHFFFAOYSA-N
Ala/Cys/Cys/Cys/Glu 13.89223322 527.1173875 0 0 0 BOSXZUWRRNJFJR-QHZLYTNSSA-N
Epoxymurin A 3.914231492 530.4702825 C08484 HMDB0040920 0 BUQYQSMGNYBXDM-QOCHGBHMSA-N
Ala/Lys/Met/Trp 28.1696819 534.2608937 0 0 0 UQWQDOPRIPBQGX-ZEWNOJEFSA-N
N-(eicosanoyl)-tetradecasphing-4-enine 4.27650186 537.5128046 C00195 HMDB04949_HMDB00790_HMDB0000790_HMDB0004949 LMSP02010046_LMSP02010036_LMSP02010004 DLTXHYMYPKOZOA-TURZORIXSA-N
Cyclic ADP-ribose 14.01401305 541.0600022 C13050 0 0 BQOHYSXSASDCEA-KEOHHSTQSA-N
Asp/Lys/Pro/Pro/Ser 10.46427315 542.2703358 0 0 0 ZZJAMQIPNOCQJH-WOYTXXSLSA-N
1-(eicosatetraenoyl)-sn-glycero-3-phosphoserine 4.234044807 545.276134 0 0 LMGP03050007 XHWSRRGLFMDBOB-RRJHOXOUSA-N
Ile/Lys/Gln/Tyr 15.5920818 550.3119936 0 0 0 RTFMYYUJHXRVQU-BTAJCFKJSA-N
Arg/Leu/Thr/Tyr 16.97383035 551.3074478 0 0 0 YGUXYHXKPVWZKX-SSRYDLFMSA-N
Bipindogulomethyloside 28.58640147 552.2928492 C08848_C08874_C08851 HMDB0030623 LMST01120014_LMST01120016 WRORFDCUNLGVJF-UHFFFAOYSA-N
UDP-L-Ara4FN 15.76452739 565.0713947 C16154 0 0 QGYFHZBDXXNYAX-UHFFFAOYSA-N
Uridine diphosphate glucose 15.92449443 566.0561956 C00029_C00052 HMDB0000286_HMDB00302_HMDB0060079_HMDB0000302_HMDB0062573_HMDB00286 0 HSCJRCZFDFQWRP-LPTOLDDLSA-N
5,7,3',5'-Tetrahydroxy-3,6,8,4'-tetramethoxyflavone 3'-glucoside 14.78108233 568.1425711 0 0 LMPK12113356 VYIDBRYAABOPSC-WDBMGWOASA-N
Apiumoside 28.41297212 570.1726349 0 HMDB0039040 0 PUPQENMYBCRTJC-WEVVVXLNSA-N
Pipercyclobutanamide A 2.660570457 570.2729003 0 HMDB0040522_HMDB0036360 0 MWYIPUPDBMGRSR-KSMSJBKCSA-N
Cys/Asp/Ser/Ser/Tyr 14.21521883 573.173164 0 0 0 GOUZPUQUNPDGAU-QXKUPLGCSA-N
Cys/Cys/Cys/His/Asn 15.11963328 578.1384783 0 0 0 GAGLWASLAKYQNL-VLJOUNFMSA-N
Ile/Ile/Ile/Ile/Asn 15.25248707 584.3907323 0 0 0 ZHBKWDGNAMBSJE-UPBZFLHXSA-N
Asp/Ile/Ile/Ile/Ile 14.64834442 585.3747389 0 0 0 OKAHFQLPVLQHHJ-UPBZFLHXSA-N
Ile/Ile/Ile/Ile/Gln 14.97210936 598.4042612 0 0 0 UZYYQMDYBOWXIK-FNQHACSRSA-N
Glu/Ile/Ile/Ile/Ile 14.38244549 599.3907156 0 0 0 UEZBKGPJHWDYJJ-FNQHACSRSA-N
Uridine diphosphate-N-acetylglucosamine 14.71493694 607.0823498 C00203_C01170_C00043 HMDB0000304_HMDB00290_HMDB00304_HMDB0013112_HMDB13112_HMDB0060522_HMDB0000290_HMDB0062760 LMSL01010002 LFTYTUAZOPRMMI-CFRASDGPSA-N
Gly/Lys/Arg/Arg/Val 9.217522345 614.3981957 0 0 0 GWZGNEQNBOWVQV-DWRORGKVSA-N
Gly/Lys/Lys/Met/Arg 14.37119844 618.3643759 0 0 0 SFGIYIKPIBWLPC-VJANTYMQSA-N
mogroside IE 11.29821574 638.4385826 0 0 0 LLZGAVAIPZROOJ-RFZUKVKLSA-N
Cer(d18:1/24:1) 4.290954688 647.6231118 C00195 HMDB0004953_HMDB04953 LMSP02010009 VJSBNBBOSZJDKB-KPEYJIHVSA-N
N-Lignoceroylsphingosine 4.335005555 649.6370498 C00195 HMDB00831_HMDB0004956_HMDB0000831_HMDB04956 LMSP02010012 ZJVVOYPTFQEGPH-UHFFFAOYSA-N
Hemin 12.49095273 651.1477227 C06767 HMDB0000887 0 BTIJJDXEELBZFS-HXFTUNQESA-K
PE(31:4) 7.883562322 669.4374931 0 0 LMGP02010739_LMGP02010394 LJRKKSBIPGDNNM-FCDKFIKWSA-N
Asp/Asp/Phe/Ile/Tyr 14.84059288 671.2794971 0 0 0 HGVVAOCBBPNHMY-IIFQFWMTSA-N
Vinaginsenoside R12 10.92056236 672.4438969 0 HMDB0040782 0 NUGXFAXZOUMRFJ-UHFFFAOYSA-N
PA(14:1/20:1) 3.776020362 672.474553 C00416 HMDB0115504_HMDB0115532_HMDB0115092_HMDB0007860_HMDB07860_HMDB0114949_HMDB0114925 LMGP10010284_LMGP10010101_LMGP10010230_LMGP10010877_LMGP10010529_LMGP10010483_LMGP10010126_LMGP10010892_LMGP10010881_LMGP10010903_LMGP10010023_LMGP10010177_LMGP10010755_LMGP10010064_LMGP10010558 BVUVPMXWNQLWSZ-VCEJZXRASA-N
{6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-6-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid 13.502224 676.1314007 0 HMDB0126870 0 JHVVMNYHDZDIRP-UHFFFAOYSA-N
PG(29:1) 11.72098513 678.446902 0 0 LMGP04010163_LMGP04010248_LMGP04010051_LMGP04010141_LMGP04010095_LMGP04010202_LMGP04010112_LMGP04010073 GNSBGXCBUXQYGG-HLTILMCNSA-N
Cyclopassifloside II 15.09723236 682.4289182 0 HMDB0038389 0 ZNQCKSPNGMMRRF-UHFFFAOYSA-N
Cys/Cys/Phe/Lys/Trp 3.944597217 685.2718964 0 0 0 CAWJGFHSDNKFBR-KGRAHGMMSA-N
PC(17:0/12:0) 4.312909275 691.5166119 C00157 HMDB0007932_HMDB0007868_HMDB07868_HMDB07932 LMGP01011035_LMGP01011342_LMGP01011462_LMGP01011320_LMGP01010968_LMGP01011264_LMGP01010479_LMGP01011410_LMGP01011246_LMGP01011498_LMGP01010394_LMGP01010480_LMGP01010529 FKXLGHWVLBZNMB-PGUFJCEWSA-N
Glu/Phe/His/Met/Met 14.85871955 693.262049 0 0 0 FYKKOFGGJCOFEV-LSBAASHUSA-N
His/Ile/Ile/Arg/Arg 10.28106294 693.4401185 0 0 0 IUXPCRXHPFDXAW-CQETUWSJSA-N
PA(14:1/22:2) 3.751514845 698.4902332 0 HMDB0114878_HMDB0114879_HMDB0115512_HMDB0114978_HMDB0114953_HMDB0114927_HMDB0115511_HMDB0114805_HMDB0115536_HMDB0115297_HMDB0115005_HMDB0115564 LMGP10010216_LMGP10010563_LMGP10010961_LMGP10010314_LMGP10010313_LMGP10010348_LMGP10010134_LMGP10010375_LMGP10010405_LMGP10010293_LMGP10010488_LMGP10010905_LMGP10010593_LMGP10010758 URUVXHGRYHVJHP-RGWCGLOOSA-N
PA(16:1/20:1) 3.7429296 700.5061281 C00416 HMDB0031129_HMDB07863_HMDB0007862_HMDB07865_HMDB0115510_HMDB0115535_HMDB0116699_HMDB0007861_HMDB0114951_HMDB0115095_HMDB0115296_HMDB07861_HMDB0007865 LMGP10010562_LMGP10010195_LMGP10010292_LMGP10010487_LMGP10010533_LMGP10010876_LMGP10010133_LMGP10010105_LMGP10010263_LMGP10010036_LMGP10010459_LMGP10010727_LMGP10010757_LMGP10010962_LMGP10010215 RSNSJXSVMVCSHT-AVWHJSSGSA-N
Cys/Phe/Lys/Met/Trp 3.947929623 713.303025 0 0 0 PJPJBEGPNRYIBL-CISYKLKFSA-N
PC(13:0/18:1) 6.697385615 717.5328342 C00157 HMDB0007936_HMDB07936_HMDB0008000_HMDB08000 LMGP01010008_LMGP01011328_LMGP01010536_LMGP01011477_LMGP01011386_LMGP01011347_LMGP01011464_LMGP01011756_LMGP01010002_LMGP01011596_LMGP01011437_LMGP01011523_LMGP01010535_LMGP01011367 JLKJDPHPYLQTAM-PLOGQBHYSA-N
Asp/Phe/Ile/Tyr/Tyr 11.71786361 719.3149279 0 0 0 HYNZXLGVZHZXFA-HFFCZPBHSA-N
PE(16:1/20:3) 5.563362335 739.5164477 C00350 HMDB09320_HMDB09125_HMDB0009385_HMDB0009062_HMDB0009158_HMDB0009029_HMDB09062_HMDB0009189_HMDB0009320_HMDB09157_HMDB09385_HMDB0008968_HMDB08997_HMDB09124_HMDB0009028_HMDB09353_HMDB09580_HMDB09189_HMDB09093_HMDB0008997_HMDB0009353_HMDB0009125_HMDB09158_HMDB09061_HMDB0009061_HMDB0008844_HMDB08937_HMDB08938_HMDB0009093_HMDB0008937_HMDB08844_HMDB0009580 LMGP02010643_LMGP02010691_LMGP02010111_LMGP02011197_LMGP02011174_LMGP02010749_LMGP02011190_LMGP02011104_LMGP02010909_LMGP02010421_LMGP02010096_LMGP02010112_LMGP02011203_LMGP02010532 MUVNPGYXOWHKRW-LEKKGRSHSA-N
PC(15:0/18:4) 4.021247713 739.5165566 C00157 HMDB0008231_HMDB07943_HMDB0007943_HMDB08231 LMGP01011445_LMGP01011645_LMGP01011898_LMGP01011704_LMGP01011356_LMGP01011446_LMGP01011418_LMGP01011676 DPPYJZPUMHOJFQ-IASQADCASA-N
Phe/Lys/Met/Met/Trp 3.96073056 741.3342161 0 0 0 RCQFTMFPZDSTTD-PZBSVLGOSA-N
PG(16:0/18:2) 3.646247355 746.5119711 0 HMDB0010645_HMDB0010588_HMDB0010589_HMDB10575_HMDB10631_HMDB10589_HMDB10645_HMDB0010631_HMDB10588_HMDB0010575 LMGP04010179_LMGP04010232_LMGP04010286_LMGP04010531_LMGP04010485_LMGP04010756_LMGP04010881_LMGP04010128_LMGP04010103_LMGP04010877_LMGP04010902_LMGP04010891_LMGP04010983_LMGP04010066_LMGP04010560 ATBOMIWRCZXYSZ-WLGRLVTESA-N
PG(16:0/18:1) 3.65401203 748.526873 C13883 HMDB10574_HMDB0010601_HMDB0010574_HMDB0010587_HMDB0010630_HMDB0010573_HMDB10630_HMDB10601_HMDB10587_HMDB10573 LMGP04010987_LMGP04010231_LMGP04010002_LMGP04010457_LMGP04010511_LMGP04010178_LMGP04010962_LMGP04010065_LMGP04010256_LMGP04010484_LMGP04010530_LMGP04010008_LMGP04010887_LMGP04010149_LMGP04010725_LMGP04010211_LMGP04010127_LMGP04010102 ADYWCMPUNIVOEA-GPJPVTGXSA-N
His/His/Arg/Arg/Arg 12.04343715 760.4320326 0 0 0 ZFYTZGVRAXQKEK-YFNVTMOMSA-N
PC(35:6) 4.313008358 763.5143886 0 0 LMGP01012098_LMGP01011455_LMGP01011931_LMGP01011362_LMGP01011710_LMGP01011566 VRRBNIYSTZBWNF-PSYSMSQMSA-N
PA(P-42:4) 7.814154828 764.570779 0 0 LMGP10030085 RLYSMZKMLSAVDA-YNURERCLSA-N
PC(15:0/20:5) 3.98456298 765.5320724 C00157 HMDB07951_HMDB0008494_HMDB08494_HMDB0007951 LMGP01011902_LMGP01011425_LMGP01011564_LMGP01011681_LMGP01011454_LMGP01011930_LMGP01011565_LMGP01011650_LMGP01011709_LMGP01011536 UJMUDAMKHIWLCZ-OTHSKKDYSA-N
PE(16:0/22:4) 4.039929815 767.5468432 C00350 HMDB08943_HMDB0009356_HMDB09322_HMDB0009003_HMDB0009322_HMDB09003_HMDB0009228_HMDB09323_HMDB09260_HMDB09068_HMDB09164_HMDB09228_HMDB09355_HMDB0009004_HMDB0009420_HMDB0009099_HMDB0009196_HMDB09067_HMDB0009355_HMDB0008943_HMDB0009291_HMDB0009583_HMDB0009068_HMDB08969_HMDB0009067_HMDB0009387_HMDB0008969_HMDB09131_HMDB09196_HMDB09583_HMDB0009260_HMDB0009131_HMDB09099_HMDB0009323_HMDB09035_HMDB0009164_HMDB09259_HMDB09420_HMDB0009259_HMDB09291_HMDB09387_HMDB09356 LMGP02010855_LMGP02010116_LMGP02010943_LMGP02010117_LMGP02010699_LMGP02010757_LMGP02010914_LMGP02010118_LMGP02010884_LMGP02010114_LMGP02010115_LMGP02010119_LMGP02010727_LMGP02010671_LMGP02010027_LMGP02010648_LMGP02010856_LMGP02011108_LMGP02010532_LMGP02010129 SQGZFCFLUVPOSZ-IVQYLSTHSA-N
His/Lys/Asn/Trp/Trp 4.001195385 769.3663254 0 0 0 WFYIFHDDNYOJNW-LJEIBCANSA-N
PG(18:0/18:2) 3.641131478 774.5433619 0 HMDB10634_HMDB0010605_HMDB0010647_HMDB0010634_HMDB0010618_HMDB10605_HMDB10619_HMDB10647 LMGP04010107_LMGP04010294_LMGP04010461_LMGP04010489_LMGP04010535_LMGP04010728_LMGP04010876_LMGP04010135_LMGP04010982_LMGP04010265_LMGP04010033_LMGP04010985_LMGP04010758_LMGP04010564_LMGP04010197_LMGP04010217 JPRWHUSRRGNLOV-KKUBIFFLSA-N
PG(18:0/18:1) 3.647146282 776.5574314 0 HMDB10632_HMDB0010617_HMDB0010603_HMDB0010604_HMDB10617_HMDB10604_HMDB0010632_HMDB10603 LMGP04010460_LMGP04010238_LMGP04010037_LMGP04010702_LMGP04010679_LMGP04010970_LMGP04010488_LMGP04010264_LMGP04010727_LMGP04010186_LMGP04010534_LMGP04010961_LMGP04010134_LMGP04010106_LMGP04010514_LMGP04010216 DLNHWYPDKXOVLH-KBTQSRGQSA-N
PE(P-40:5) 3.960819457 777.5671801 0 0 LMGP02030086 CVCZYWPCMUWTNS-IXKBFPPMSA-N
PI(12:0/18:2) 28.65060618 778.4637148 0 0 LMGP06010134_LMGP06010083_LMGP06010021_LMGP06010247_LMGP06010308_LMGP06010172_LMGP06010043 HZLKVGRNNQDKES-OTXIYSAJSA-N
PS(16:0/20:3) 3.784621273 785.5228564 0 HMDB0012381_HMDB12360_HMDB0112762_HMDB0012411_HMDB0112571_HMDB12391_HMDB0112315_HMDB12381_HMDB0012420_HMDB12420_HMDB0012391_HMDB0112360_HMDB0112373_HMDB12401_HMDB0012360_HMDB12411_HMDB0112448_HMDB0012401 LMGP03010136_LMGP03010295_LMGP03010316_LMGP03010903_LMGP03010315_LMGP03010350_LMGP03010958_LMGP03010595_LMGP03010565_LMGP03010218_LMGP03010018_LMGP03010377_LMGP03010759_LMGP03010490_LMGP03010407 AURXVWGKRCWXBT-BDVHGAHCSA-N
PS(18:0/18:1) 3.7881265 789.5541434 C02737 HMDB0010163_HMDB0112286_HMDB0112287_HMDB0112708_HMDB0112543_HMDB12389_HMDB0112279_HMDB0012389_HMDB0112515_HMDB10163 LMGP03010106_LMGP03010216_LMGP03010702_LMGP03010025_LMGP03010134_LMGP03010727_LMGP03010967_LMGP03010264_LMGP03010186_LMGP03010034_LMGP03010514_LMGP03010679_LMGP03010534_LMGP03010460_LMGP03010488_LMGP03010238 AJFWREUFUPEYII-PAHWMLEVSA-N
Phe/Phe/Met/Trp/Tyr 15.56539911 792.330913 0 0 0 MEPPERALZFBEOV-GAKQAUNFSA-N
PG(16:0/22:5) 3.640262957 796.5273468 0 HMDB0116581_HMDB0010625_HMDB0010596_HMDB10596_HMDB10640_HMDB10654_HMDB0010640_HMDB0010583_HMDB0116610_HMDB10625_HMDB0010654_HMDB10582 LMGP04010359_LMGP04010415_LMGP04010884_LMGP04010572_LMGP04010544_LMGP04010225_LMGP04010387_LMGP04010659_LMGP04010794_LMGP04010573_LMGP04010445_LMGP04010879_LMGP04010631_LMGP04010602 AUXSCXICKMGRJE-SAQQATFDSA-N
PG(16:0/22:4) 3.640274062 798.5415909 0 HMDB0010581_HMDB0116577_HMDB10581_HMDB0010624_HMDB10639_HMDB10610_HMDB0116607_HMDB0010639_HMDB10638_HMDB0010610 LMGP04010601_LMGP04010968_LMGP04010630_LMGP04010543_LMGP04010444_LMGP04010335_LMGP04010793_LMGP04010571_LMGP04010039_LMGP04010414_LMGP04010358_LMGP04010950_LMGP04010386_LMGP04010542 OJGRJXYPAAIUAW-YGUNRICGSA-N
Ile/Arg/Trp/Tyr/Tyr 13.49785456 799.4022373 0 0 0 AQSYNSIGHUSYCK-FAVAYYIJSA-N
PI(32:5) 28.93626505 800.4454603 0 0 LMGP06010092_LMGP06010617_LMGP06010396_LMGP06010031 UVUQTECEUFIEKZ-SBHOJTFWSA-N
PG(18:0/20:3) 3.646304618 800.5547655 0 HMDB0116576_HMDB10609_HMDB0010609 LMGP04010600_LMGP04010385_LMGP04010357_LMGP04010885_LMGP04010334_LMGP04010224_LMGP04010570_LMGP04010413_LMGP04010541_LMGP04010763_LMGP04010519_LMGP04010518 YDMMRUHKIIMRLH-MNQIWUGTSA-N
PS(20:3/18:3) 3.76586202 807.5074279 0 HMDB0012405_HMDB12442_HMDB0112577_HMDB0012442_HMDB0112498_HMDB0112457_HMDB0012435_HMDB0012415_HMDB12425_HMDB12435_HMDB12415_HMDB0112623_HMDB0112416_HMDB0012362_HMDB0112686_HMDB12362_HMDB12405_HMDB0012425 LMGP03010878_LMGP03010632_LMGP03010574_LMGP03010603_LMGP03010604_LMGP03010846_LMGP03010388_LMGP03010446_LMGP03010857_LMGP03010043_LMGP03010875_LMGP03010416 NGXDZRGVXNXWSW-UHFFFAOYSA-N
PS(18:1/20:4) 3.754062032 809.5230601 0 HMDB12404_HMDB0112473_HMDB12394_HMDB0112576_HMDB12424_HMDB0012424_HMDB0012434_HMDB0012404_HMDB0112367_HMDB0116754_HMDB0116758_HMDB0012394_HMDB0112684_HMDB0112378_HMDB12434_HMDB0116761_HMDB0112792_HMDB0116763 LMGP03010602_LMGP03010387_LMGP03010544_LMGP03010879_LMGP03010359_LMGP03010884_LMGP03010445_LMGP03010573_LMGP03010794_LMGP03010631_LMGP03010572_LMGP03010415_LMGP03010225_LMGP03010659 PVENTVZLUAWWEI-OXBTWZGPSA-N
PI(O-33:0) 15.24239412 810.5606474 0 0 LMGP06020023_LMGP06020043_LMGP06020082 KVIMWVSDPDLHQY-RJEOKUNHSA-N
PS(18:0/20:4) 3.745057585 811.5386488 C02737 HMDB0112522_HMDB0112431_HMDB12393_HMDB0112472_HMDB0012433_HMDB10165_HMDB0112550_HMDB12423_HMDB0112497_HMDB0112549_HMDB0012423_HMDB12383_HMDB0112791_HMDB0112455_HMDB0112352_HMDB0112575_HMDB0012393_HMDB12433_HMDB0010165_HMDB0012383 LMGP03010386_LMGP03010335_LMGP03010444_LMGP03010542_LMGP03010630_LMGP03010601_LMGP03010358_LMGP03010543_LMGP03010965_LMGP03010949_LMGP03010793_LMGP03010039_LMGP03010571_LMGP03010414 IULWELDCBXQXED-DWOSIAKHSA-N
DGCC(20:5/20:5) 4.144566685 819.5651627 0 0 LMGL00000133 SHMVZTSAPMILDF-GNEHRQDPSA-N
PG(18:0/22:6) 3.635084237 822.5431674 0 HMDB0116586_HMDB0116630_HMDB0010656_HMDB0010614_HMDB10656_HMDB0116583_HMDB10614 LMGP04010640_LMGP04010772_LMGP04010827_LMGP04010453_LMGP04010551_LMGP04010040_LMGP04010365_LMGP04010611_LMGP04010800_LMGP04010667_LMGP04010581 CLQKBJHAUYGCOB-JBZBJAAJSA-N
PG(18:0/22:5) 3.645376842 824.5574343 0 HMDB0116585_HMDB0010641_HMDB0010613_HMDB10613_HMDB10641 LMGP04010452_LMGP04010610_LMGP04010523_LMGP04010666_LMGP04010550_LMGP04010339_LMGP04010799_LMGP04010580_LMGP04010741_LMGP04010422_LMGP04010639_LMGP04010771_LMGP04010770_LMGP04010394 VERJFSNAZVEOPC-IFCQHGPPSA-N
Fucoxanthinol 3-myristoleate 4.168882412 824.5942958 0 0 LMPR01070308 WLIMRWNKDQUCDB-XRZVXMOUSA-N
PI(16:0/18:1) 7.008100892 836.5401754 C13888_C00626 HMDB0009799_HMDB0009783_HMDB09799_HMDB0009782_HMDB09806_HMDB09783_HMDB09782_HMDB0009834_HMDB09834_HMDB0009806 LMGP06010498_LMGP06010179_LMGP06010694_LMGP06010070_LMGP06010425_LMGP06010224_LMGP06010033_LMGP06010933_LMGP06010117_LMGP06010479_LMGP06010095_LMGP06010146_LMGP06010452_LMGP06010857_LMGP06010199_LMGP06010001 YVNORLDGMYIHEG-YXPBIPRFSA-N
PC(MonoMe(11,3)/MonoMe(11,3)) 7.011532395 837.5509297 0 HMDB0061440 0 IATWLRHXKRGRPF-UHFFFAOYSA-O
PS(18:0/22:5) 3.75575741 837.553189 C02737 HMDB0112666_HMDB0112794_HMDB0010166_HMDB10166_HMDB0112819_HMDB0112383_HMDB0112403_HMDB0116775_HMDB0112607_HMDB0112844_HMDB0116762_HMDB0112581_HMDB0116759 0 KMPUODCMAGXMDR-APYVNTKLSA-N
PS(18:0/22:4) 3.747179625 839.569036 0 HMDB0112382_HMDB0112504_HMDB0112580_HMDB0112769_HMDB0112718_HMDB0112555_HMDB0112793_HMDB0112528_HMDB0112626_HMDB0112640_HMDB0112437 LMGP03010579_LMGP03010713_LMGP03010862_LMGP03010364_LMGP03010769_LMGP03010798_LMGP03010393_LMGP03010421_LMGP03010638_LMGP03010883_LMGP03010609_LMGP03010740_LMGP03010451_LMGP03010549_LMGP03010739 UZBGQAUYCOMBMI-FBAMSMPZSA-N
2-Decaprenyl-3-methyl-6-methoxy-1,4-benzoquinone 7.772839992 848.6660574 0 HMDB06484_HMDB0006484_HMDB0060252_HMDB0062355 LMPR02010031_LMPR02010035 ONGWDJKIJUAIOD-LTLRQBCJSA-N
dihydrogeranylgeranyl bacteriopheophytin 3.777742583 884.5458763 0 0 0 FZUVLSHMHOGMOP-MATPEXIHSA-N
tetrahydrogeranylgeranyl bacteriopheophytin 3.771080525 886.5611716 0 0 0 ZODFIOCMOAWRMB-VKUIYAMHSA-N
METABOLITES_END
#END