#METABOLOMICS WORKBENCH Ghizal_20220317_163621 DATATRACK_ID:3130 STUDY_ID:ST002108 ANALYSIS_ID:AN003448 PROJECT_ID:PR001335
VERSION 1
CREATED_ON March 18, 2022, 8:02 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 3)
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 - 71_irbcs_p_1 cell_type:iRBC | treatment:Compound 3 RAW_FILE_NAME=71_irbcs_p_1
SUBJECT_SAMPLE_FACTORS - 71_irbcs_p_2 cell_type:iRBC | treatment:Compound 3 RAW_FILE_NAME=71_irbcs_p_2
SUBJECT_SAMPLE_FACTORS - 71_irbcs_p_3 cell_type:iRBC | treatment:Compound 3 RAW_FILE_NAME=71_irbcs_p_3
SUBJECT_SAMPLE_FACTORS - 71_irbcs_p_4 cell_type:iRBC | treatment:Compound 3 RAW_FILE_NAME=71_irbcs_p_4
SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_p_1 cell_type:iRBC | treatment:DMSO RAW_FILE_NAME=DMSO_iRBC_p_1
SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_p_2 cell_type:iRBC | treatment:DMSO RAW_FILE_NAME=DMSO_iRBC_p_2
SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_p_3 cell_type:iRBC | treatment:DMSO RAW_FILE_NAME=DMSO_iRBC_p_3
SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_p_4 cell_type:iRBC | treatment:DMSO RAW_FILE_NAME=DMSO_iRBC_p_4
SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_p_5 cell_type:iRBC | treatment:DMSO RAW_FILE_NAME=DMSO_iRBC_p_5
SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_p_6 cell_type:iRBC | treatment:DMSO RAW_FILE_NAME=DMSO_iRBC_p_6
SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_p_7 cell_type:iRBC | treatment:DMSO RAW_FILE_NAME=DMSO_iRBC_p_7
SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_p_8 cell_type:iRBC | treatment:DMSO RAW_FILE_NAME=DMSO_iRBC_p_8
SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_p_9 cell_type:iRBC | treatment:DMSO RAW_FILE_NAME=DMSO_iRBC_p_9
#COLLECTION
CO:COLLECTION_SUMMARY Pf3D7 cultures underwent double sorbitol synchronization 14 h apart, followed by
CO:COLLECTION_SUMMARY further incubation for 28-42 h to achieve the desired trophozoite stage (28 hpi)
CO:COLLECTION_SUMMARY at 6% parasitaemia and 2% hematocrit. Infected RBCs (2x108) were treated with
CO:COLLECTION_SUMMARY 10x the EC50 of compound 3 for 1 h, after which metabolites were extracted.
CO:COLLECTION_SUMMARY During the drug incubation period parasites were at 37°C under a gas atmosphere
CO:COLLECTION_SUMMARY of 94% N2, 5% CO2 and 1% O2. All samples were centrifuged at 650 g for 3 min,
CO:COLLECTION_SUMMARY the supernatant was removed, and the pellet washed in 500 µL of ice-cold PBS.
CO:COLLECTION_SUMMARY Samples were again centrifuged at 650 g for 3 min and pellets were resuspended
CO:COLLECTION_SUMMARY in 150 µL of ice-cold extraction buffer (100% methanol) and quickly
CO:COLLECTION_SUMMARY resuspended. The samples were then incubated on a vortex mixer for 1 h at 4°C
CO:COLLECTION_SUMMARY before being centrifuged at 17,000 g for 10 min; from this 100 µL of
CO:COLLECTION_SUMMARY supernatant was collected and stored at -80°C until analysis. For each sample,
CO:COLLECTION_SUMMARY another 10 µL was collected and pooled, to serve as a quality control (QC)
CO:COLLECTION_SUMMARY sample.
CO:SAMPLE_TYPE Blood (whole)
#TREATMENT
TR:TREATMENT_SUMMARY Pf3D7 cultures underwent double sorbitol synchronization 14 h apart, followed by
TR:TREATMENT_SUMMARY further incubation for 28-42 h to achieve the desired trophozoite stage (28 hpi)
TR:TREATMENT_SUMMARY at 6% parasitaemia and 2% hematocrit. Infected RBCs (2x108) were treated with
TR:TREATMENT_SUMMARY 10x the EC50 of compound 3 for 1 h, after which metabolites were extracted.
TR:TREATMENT_SUMMARY During the drug incubation period parasites were at 37°C under a gas atmosphere
TR:TREATMENT_SUMMARY of 94% N2, 5% CO2 and 1% O2. All samples were centrifuged at 650 g for 3 min,
TR:TREATMENT_SUMMARY the supernatant was removed, and the pellet washed in 500 µL of ice-cold PBS.
TR:TREATMENT_SUMMARY Samples were again centrifuged at 650 g for 3 min and pellets were resuspended
TR:TREATMENT_SUMMARY in 150 µL of ice-cold extraction buffer (100% methanol) and quickly
TR:TREATMENT_SUMMARY resuspended. The samples were then incubated on a vortex mixer for 1 h at 4°C
TR:TREATMENT_SUMMARY before being centrifuged at 17,000 g for 10 min; from this 100 µL of
TR:TREATMENT_SUMMARY supernatant was collected and stored at -80°C until analysis. For each sample,
TR:TREATMENT_SUMMARY another 10 µL was collected and pooled, to serve as a quality control (QC)
TR:TREATMENT_SUMMARY sample.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY Pf3D7 cultures underwent double sorbitol synchronization 14 h apart, followed by
SP:SAMPLEPREP_SUMMARY further incubation for 28-42 h to achieve the desired trophozoite stage (28 hpi)
SP:SAMPLEPREP_SUMMARY at 6% parasitaemia and 2% hematocrit. Infected RBCs (2x108) were treated with
SP:SAMPLEPREP_SUMMARY 10x the EC50 of compound 3 for 1 h, after which metabolites were extracted.
SP:SAMPLEPREP_SUMMARY During the drug incubation period parasites were at 37°C under a gas atmosphere
SP:SAMPLEPREP_SUMMARY of 94% N2, 5% CO2 and 1% O2. All samples were centrifuged at 650 g for 3 min,
SP:SAMPLEPREP_SUMMARY the supernatant was removed, and the pellet washed in 500 µL of ice-cold PBS.
SP:SAMPLEPREP_SUMMARY Samples were again centrifuged at 650 g for 3 min and pellets were resuspended
SP:SAMPLEPREP_SUMMARY in 150 µL of ice-cold extraction buffer (100% methanol) and quickly
SP:SAMPLEPREP_SUMMARY resuspended. The samples were then incubated on a vortex mixer for 1 h at 4°C
SP:SAMPLEPREP_SUMMARY before being centrifuged at 17,000 g for 10 min; from this 100 µL of
SP:SAMPLEPREP_SUMMARY supernatant was collected and stored at -80°C until analysis. For each sample,
SP:SAMPLEPREP_SUMMARY another 10 µL was collected and pooled, to serve as a quality control (QC)
SP:SAMPLEPREP_SUMMARY 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 POSITIVE
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 71_irbcs_p_1 71_irbcs_p_2 71_irbcs_p_3 71_irbcs_p_4 DMSO_iRBC_p_1 DMSO_iRBC_p_2 DMSO_iRBC_p_3 DMSO_iRBC_p_4 DMSO_iRBC_p_5 DMSO_iRBC_p_6 DMSO_iRBC_p_7 DMSO_iRBC_p_8 DMSO_iRBC_p_9
Factors cell_type:iRBC | treatment:Compound 3 cell_type:iRBC | treatment:Compound 3 cell_type:iRBC | treatment:Compound 3 cell_type:iRBC | treatment:Compound 3 cell_type:iRBC | treatment:DMSO cell_type:iRBC | treatment:DMSO cell_type:iRBC | treatment:DMSO cell_type:iRBC | treatment:DMSO cell_type:iRBC | treatment:DMSO cell_type:iRBC | treatment:DMSO cell_type:iRBC | treatment:DMSO cell_type:iRBC | treatment:DMSO cell_type:iRBC | treatment:DMSO
4-Hydroxy-2-butynal 41241.95313 58406.41406 77062.33594 32608.99219 54898.19531 118911.7109 64350.08594 68817.25 121822.8906 65439.36719 35246.04688 68491.25 29292.98633
3-Butynoate 58923.89063 152539.125 141046.8438 77721.32813 78722.41406 119331.0469 154212.1719 125648.2969 185649.2031 202421 62962.35156 113970.9219 101998.8047
2-Aminoacrylic acid 180790.5313 192741.8906 640502.5 591485.4375 595721.9375 467493.75 687191.0625 648007.75 433257.1875 426038.5625 201260.5625 252195.9688 555248.875
4-Aminobutyraldehyde 285780 264433.4375 296028.6875 267762.0625 333699.4375 337676.375 413200.4375 492338.7188 611088.75 352438.5625 288751.125 230272.9844 244834.4219
Alanine 10700000 8437544 6555642.5 3413054.75 3572575 6213673 4102397.25 6970576 10800000 8429806 12500000 10000000 3687061.25
2,4-pentadienoic acid 118397.1797 117848.5469 181466.2344 145874.2344 54310.28516 154066.5781 73663.32031 213173.2813 151861.0938 163474.1875 49850.59766 111671.2188 108269.3047
xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole 557739.4375 465709.1563 575111.8125 528811.1875 684738.5 466687.0313 599736.6875 920067.125 1232150.625 865417.375 684374.125 573042.5625 689230.0625
Dimethylglycine 633697.625 613957.0625 543911.0625 503096.1875 632540.5 590716.8125 617680.875 813223.75 603374.1875 630678.625 485735.4688 653927.5625 496575.25
gamma-Aminobutyric acid 1110092.75 1078123.25 2172527 831071.4375 2505622 1159978.375 354488.75 431988.0938 997452.875 1637644 1555988.5 985548.5 1080187.125
Choline 7702120 6746102.5 12100000 7818358 4498281.5 3554768.25 10800000 11700000 3834222.5 4904445.5 6323630.5 5975011 5732533.5
Serine 11200000 11100000 13200000 11300000 11500000 9582728 8789350 9998272 12600000 10900000 12800000 9071384 9611857
Diethanolamine 575102.625 550516.4375 459383.5 543066.25 532466.6875 484867.25 507915.5625 474979.0313 578205.0625 546923.1875 523318.625 543231.5625 507209.8438
Selenium Sulfide 92243.60938 89055.23438 91219.86719 83922.69531 64122.37891 76775.61719 96692.70313 121116.8281 92982.98438 84393.8125 72141.57031 89777.67188 88282.5
Proline 56600000 59100000 88100000 52500000 69900000 76300000 84300000 77100000 111000000 87600000 66700000 57500000 43000000
Indole 57562.86328 66905.29688 62997.87109 42251.00391 0 20797.73438 234101.1875 242700.75 238240.0156 309986.5313 73404.71094 75709.28906 36086.88281
Benzeneacetonitrile 90650.77344 107911.0625 157328.0781 95495.23438 99959.44531 120621.5234 121158.4297 154273.9375 140397.5469 163787.7813 131124.2031 90188.96094 112293.5391
5-Aminopentanoic acid 59800000 54800000 78500000 46800000 36500000 43600000 64300000 72700000 74900000 57600000 53100000 56500000 39100000
Valine 17400000 19500000 24100000 15300000 17600000 18800000 19300000 30500000 25000000 22100000 19600000 15800000 15000000
Threonine 6588758.5 11400000 12200000 6711817.5 11500000 10500000 8755612 14700000 19000000 12000000 8196769 10100000 6829439
Niacinamide 3408388.25 2303137.25 3649917.25 2689366.5 3991572 1047937.125 6045062.5 6630616.5 4932820.5 11000000 2429689.25 4934170.5 1672396.75
Aminohydroquinone 154487.8438 182282.0938 189567.5 118712.2578 115727.7813 217764.6719 157994.5781 205577.2188 395848.125 390653.6875 138728.4375 158216.4844 102521.3281
2-oxohexa-4,5-cyclopropyl-5-enoate 46811.375 148881.2656 144676.75 103111.9844 107067.5391 102515.1328 143590.0625 260983.3438 323924.25 338121.6563 90307.85156 153461.125 138185.8281
Triacetate lactone 141282.3125 179359.9844 195245.2344 139101.3594 245315.5313 191314.7188 113774.4375 280775.25 68355.78125 65430.96875 166184.9063 144291.375 143120.0156
indole-3-carbinonium ion 35352.71094 35912.58984 31799.54688 10609.68848 0 0 125738.1328 131023.2188 109954.3203 101712.8125 37283.75781 38884.63672 0
N4-Acetylaminobutanal 128357.8125 95242.875 120878.8516 54759.16797 292779.875 391708.2188 364816.3438 418810.8125 185550.3125 172620.4219 44677.75781 101934.7344 65363.55469
Pipecolic acid 2098560.25 1493306.5 2137105 830795.625 1636457.75 4552604.5 151167.9063 398506.8438 815797.5625 2075427.625 2488309.5 1224483.875 1033867.813
N-Acetylputrescine 874072.9375 668268.5625 1082377 760037.5 855585.375 773700.0625 704813.5 853983.0625 1227767.625 720100.625 755304.875 841755.75 568194.375
N-Acetyl-beta-alanine 47100000 48300000 54700000 43400000 63700000 37700000 57800000 57600000 47200000 58000000 55100000 46800000 39700000
Creatine 347000000 585000000 453000000 284000000 259000000 296000000 542000000 719000000 861000000 887000000 465000000 485000000 273000000
Isoleucine 46000000 47200000 62700000 40200000 54800000 48000000 55100000 81800000 70300000 54000000 41300000 46100000 43900000
Leucine 31600000 47200000 54500000 37300000 39900000 42000000 55900000 71100000 58600000 51500000 42200000 38800000 36200000
Asparagine 24500000 19800000 24400000 21000000 19700000 16800000 25200000 23200000 18300000 19900000 20400000 16700000 18300000
Ornithine 5755569 6199887 11000000 6408598.5 11900000 9339362 12700000 11000000 5243672 7036917 6157661.5 4849294.5 7790054.5
3-nitro-2-pentanol 880625.75 451918.4063 756065.75 349542.6563 242247.3125 132143.4063 459819.875 1499580.75 1455500.875 1131478.375 590657.3125 721407.5625 545771.9375
1-deoxyxylonojirimycin 52125.00391 60382.78125 80039.07813 57323.98438 43848.92188 58387.28125 62659.85156 89244.64063 105707.7969 106657.7109 51759.44531 71531.48438 50833.77734
Adenine 477675.6875 1367441.25 458088.0625 411726.375 333826.4375 490131.75 870510.1875 1217058 1166785 789711.3125 464222.375 1838568.875 451122.6875
Hypoxanthine 258000000 119000000 216000000 184000000 213000000 215000000 227000000 291000000 193000000 223000000 235000000 152000000 187000000
2-Propanoylthiazole 115924.1641 141335.9531 169190.0938 110681.7813 119326.7578 158976.4063 149631.9063 133276.1563 59618.05859 166787.5625 123775.4141 129748.8828 112773.1797
Ectoine 318571 261945.2656 346011.9063 373799 413178.4063 94422.07813 481153.4688 351703.6563 159527.6875 314229.0938 390912.3438 263730.8438 487024.8438
2-Aminonaphthalene 111960.9844 116900.5938 99211.69531 62839.94922 19607.66797 33631.69141 555927.9375 489343.4688 578388.875 560016 128362.4375 140961.6719 66946.94531
1-Naphthylamine 192525.5156 249022.3594 310314.9063 207481.0156 144272.9375 208874.7188 225173.4375 327323.9063 230338.7344 229670.4219 246513.5625 228720.7188 181133.4375
Proline betaine 19600000 19500000 3704976.5 1914641.125 16900000 20000000 20100000 21100000 22200000 18400000 19600000 18500000 1898381
Maleic acid homopolymer 79009.3125 223684.6094 174238.9219 98922.84375 191657.1406 434600.9375 232161.7188 165394.9375 486200.4688 207999.4375 137632.8438 302391.9063 73808.82813
3-Methyleneoxindole 61153.52344 71582.28125 69515.17969 42479.76563 11551.35156 34732.80078 313390.9063 235189.8125 321993.7188 273831.9063 77515.74219 65272.15625 31851.75195
1(2H)-Isoquinolinone 87138.9375 126436.6016 180410.3125 103021.7188 94524.57813 91305.79688 124203.4688 145365.8438 117711.7969 113523.4063 123191.7891 100182.5938 101012.5078
4-Acetamidobutanoic acid 71842.63281 94828.60156 93969.72656 53657.25 197675.7813 319814.25 6616547 9156404 1930408.5 1439411.375 62742.20703 87795.46875 54632.78516
4-Guanidinobutanoic acid 249975.1406 195060.8906 198535.4219 289373.4688 326138.7188 174205.875 239110.7656 181961.4844 78604.03906 149270.8281 207120.7813 205392.4375 227984.8906
2-Aminoheptanoate 7827528 9110364 10500000 5759092.5 4172656 4733798 7801372.5 9140143 8387808 9449537 9448926 8548500 6718596.5
Glutamine 302000000 303000000 335000000 304000000 294000000 251000000 302000000 380000000 338000000 291000000 265000000 260000000 248000000
Lysine 2923646.5 2862733.25 4960216 3484522 2947456.75 2402516.75 3675005 4595000 3781782.5 4004144.25 3932380.5 3142063.25 3078804.75
Glutamic acid 132000000 99800000 91700000 139000000 155000000 71100000 203000000 95900000 109000000 182000000 158000000 99600000 127000000
N-hydroxyisoleucine 247947 226860.9063 126392.5 67434.92969 62796.32031 54222.76563 73781.32813 68440.79688 51921.02344 57556.01563 235266.9844 212864.125 85496.89063
Methionine 24000000 31000000 35200000 26800000 26500000 28300000 34300000 45200000 37900000 32700000 24300000 25800000 22600000
4-amino-4-deoxy-L-arabinose 46743.63672 101637.4375 90715.65625 37352.21875 13428.63965 59560.91406 68254.23438 125073.3281 188737.6094 119610.3828 56201.46484 90451.55469 37916.64453
1-Methylhypoxanthine 95735.32813 39458.25781 104473.9375 82671.32813 72036.89844 126522.7109 51024.88672 108177.1719 138121.4063 213519.375 121744.2031 44588.10547 90038.57813
Guanine 397443.9688 151879.4688 307080.375 150107.8438 185626.4844 344111.5313 200728.6406 314153.5 290334.7188 236762.3281 459321.5938 136405.2813 166623.0781
Alpha-Pinene-oxide 120536.0234 501909.0313 592797.8125 285421.5625 530581.125 126082.375 0 434076.3125 274925.8125 382696.5938 252921.3594 570578.625 282311.9375
Histidine 48300000 44600000 66700000 51900000 67700000 45100000 53700000 53800000 45900000 46000000 57400000 52500000 47800000
2-Amino-3-(1-pyrazolyl)propanoic acid 911900.875 969376.9375 1534947.875 903154.25 1213224 1116306 1089169.5 1165189.25 1091818.5 1316147.625 1505137.25 1088848.25 1049927.75
4-Imidazolone-5-propionic acid 26743.19727 104613.4844 117350.0859 0 21141.68945 103460.3672 44483.64453 164441.2813 162318.5156 96382.92969 31637.9043 86955.13281 12972.90625
5-Acetamidovalerate 5051285 4084176.25 1784395 954800.6875 6424146 7452614.5 10100000 10300000 3095381 3292032.75 5134049.5 4528324 1029776.375
DL-2-Aminooctanoic acid 9300315 12100000 20900000 11300000 4687844.5 5187362 6928234 7498223.5 7398548.5 8201863 11000000 11000000 12800000
Carnitinamide 33707.19922 71137.70313 52502.13281 24648.39063 22618.75195 121873.3516 119244.2109 229120.6719 193921.1563 108870.0469 49202.23047 64872.17969 27271.10156
Aminoadipic acid 500914.9063 525930.625 1268885.625 583607.4375 572786 863954.6875 7969855 1235181.875 3148330.75 3944993.5 701913.5 466257.5313 450076.5938
N-methyl-L-glutamic Acid 58336.09766 112354.3984 230019.2813 220860.0156 218390.4531 153945.8281 313760.4688 335201.4375 109569.7734 216385.7188 37567.3125 89772.39844 236636.1406
Carnitine 3254606.25 20300000 36000000 20500000 8050363.5 15800000 23600000 35900000 30700000 22900000 4453613.5 18900000 22600000
1,2-Dihydroxy-3-keto-5-methylthiopentene 90654.17188 30761.24609 81640.48438 34291.87891 38004.74609 19625.21484 0 38627.36328 53982.11328 113519.4688 102402.4609 39609.69141 23902.29883
3-Ethylmalate 466691.5313 516222.6875 905947.1875 459474.3125 389443.3125 287726.3438 964334 1863747.625 864724.375 801839.3125 338574.5313 359853.375 410861
DMDP 68559.60156 112637.5625 107055.4922 80154.77344 67591.76563 86377.82813 71343.41406 148952.7813 171140.1719 83373.02344 69094.14063 104890.7578 67375.74219
Methionine sulfoxide 653928.8125 642920.1875 1347570.25 988527.75 899210.1875 628485.625 1128458.75 1416046.25 1414655.75 952608.4375 766660.6875 550912.5625 1015353.625
Phenylalanine 11400000 14300000 16600000 11600000 14200000 13200000 14700000 18600000 14200000 16500000 13000000 14300000 11300000
3-deoxy-D-galactose 67082.64063 178310.0156 260946.0781 52623.78906 41487.89063 178644.5469 148904.8594 285794.0313 736142.1875 254043.0781 65472.57031 176708.2656 48669.47266
Pyridoxal 221641.4219 165306.5625 153432.875 101102.375 146161.0781 168239.4219 153386.625 171566.4688 137405.8281 301819.4375 268095.2813 138837.2969 103324.5859
Pyridoxine 2289723.25 3066340.75 6509479.5 4679020.5 4750478 4979624 6090996 6422824 6102585.5 5282681 2088089.875 3414447 5238040.5
Metronidazole 103370.7344 179335.6719 233919.9375 120688.0391 61387.76563 122496.2109 47289.00391 138452.2813 173030.0313 176374.7344 105464.3203 261587.5938 124460.4844
2-Oxoarginine 382170.2813 176161.5 216566.9688 293870.2188 264113.3438 127851.2734 323580 173597.6563 113131.9453 313021.7188 328409.1875 239654.8281 296234.375
N-Acetylleucine 842380.875 838541 233502.5 181124.0469 2469662.25 2911332.5 1014517.125 882015.75 85805.82813 75769.1875 1123485.25 773596.5 125649.6563
1H-Indole-3-acetamide 398436.0938 269859.0938 607868.3125 378985.5 630815.9375 100915.0547 730410.625 1167192 636979.125 478585.6875 129992.3672 175138.3281 510624.9688
Theanine 74898.10156 196370.8438 237306.9531 108401.3906 89313.50781 224641.0781 223242.4063 608570.6875 668488.1875 338555.7813 71335.71094 205023.2656 121480.0703
prolinylglycine 90033.77344 104246.7422 177801.6406 84915.22656 0 16050.47949 0 28460.14453 26747.82227 0 0 0 0
Arginine 13500000 14000000 21200000 15800000 12500000 10600000 21900000 25400000 20100000 16100000 16600000 12800000 15000000
Ne,Ne dimethyllysine 51434.41797 103147.6406 125278.6172 62202.33984 43925.98828 104663.875 120243.7109 150200.5313 166003.8438 140428.2656 48428.33203 88927.64844 46936.53125
Citrulline 8992184 21600000 23900000 19000000 12000000 14200000 16600000 25900000 21200000 20300000 13700000 18800000 17500000
D-desosamine 160260.8594 286423.4688 378227.1875 159485.8125 82931.98438 86981.38281 87412.125 112767.5234 24184.65234 28516.66992 211959.6875 195560.7031 186669.3438
Arsenobetaine 111012.3672 142107.3906 73582.29688 52811.84766 0 0 0 0 0 0 138790.0625 103177.3828 38617.05078
Glucosamine 842973.5 839793.5625 322842.625 225480.875 102783.4531 104985.2031 235401.375 384517 332306.5 338197.25 990103.3125 874310.875 178625.4844
Tyrosine 22800000 26500000 37600000 20700000 25800000 24600000 33800000 52700000 41100000 30300000 26100000 26600000 23200000
6-Methyltetrahydropterin 1115248.125 670170.75 1227886.625 778363.125 927776 901627 922215.125 1276626 763359.6875 1040619.25 1224430 671340.1875 1155160.375
Phosphorylcholine 24200000 9728602 10800000 17400000 16500000 17500000 13900000 15000000 24200000 32200000 24400000 13900000 22400000
Otonecine 529782.9375 774251.5625 1045234.75 607631.5 429983.3125 543721.0625 592378.4375 729021.75 636267.625 590482.4375 670313.875 602278 545109.6875
Pseudoecgonine 330398.5938 504408.7188 752902.375 447712.625 287048.5313 395359.625 262800.1875 370019.3125 328684 219877.4219 344377.9063 407879.875 389414.9375
Alanyl-Proline 156895.9063 60196.69531 237341.4844 184432.6719 226693.5156 56905.17578 466097.4063 862018.4375 318922.75 341495.5 165577.375 75805.77344 161591.7969
8-Amino-7-oxononanoate 4126737 5375986 9319962 6229655.5 4944793.5 6015796 3512812.75 3981957.5 2331233 2931062.75 5063079.5 4905412.5 4709693
1-(Methylthio)-5-phenyl-1-penten-3-yne 43050.44531 70687.49219 114276.4141 36646.85547 36621.97266 100350.3594 81938.97656 124053.2734 295981.4375 126829.5234 54295.26563 59675.73828 47511.56641
N6-Acetyl-L-lysine 1475420.625 1339968 1720224.875 1111267.125 142641.5156 234938.7344 56664.88281 122416.3672 222178.6719 297130.5 132888.8438 217066.8594 127642.8125
Glycylleucine 734293.25 387608.0938 288245.25 613253.875 1232297.125 610749.5625 1397118.625 434761.6875 139139.2031 749518.6875 1056430.875 333423.5313 623502.8125
6-Acetamido-3-aminohexanoate 661603.1875 512480.75 859114.0625 412253.5938 455220.25 308768.9063 503430.4688 363105.2813 204917.8906 322472.4375 648470.4375 492929.125 386162.2188
N6,N6,N6-Trimethyl-L-lysine 2143343.75 2832203.5 2232490.5 1518510.625 1791835.125 3270465.25 3007378.75 4468211.5 4813415 4886075.5 2738056.25 2506838.75 1514562.625
Homocitrulline 88956.21094 217135.7344 225166.6563 142192.1406 52163.37109 168666.4531 229327.5 315133.875 421187.5938 242272.6406 86704.00781 185796.5781 150890.2188
Carglumic acid 371765.7813 378984.125 362948.6875 239375.4063 226242.8594 308749.8438 418469.6563 363089.9063 460213.5 327085.25 279980.5625 367844.9063 240004.3594
N5-acetyl-N5-hydroxy-L-ornithine 1258832 2469036.5 1295723.25 756072.5625 339622.3438 647619.125 1866416.125 2140326.25 4324025 5031216.5 1644870.875 2704971.25 838301
Threoninyl-Alanine 1655783 578314.1875 541880.25 1054355.5 968299.8125 443975.7813 1753884.75 327131.0938 205026.6563 888149.6875 1569817.25 505412.2188 705590.25
3,5,7-Trimethyl-undecatetraene 1893715.625 3374352.5 9094537 2126374.5 7103233 1070625 670799.0625 5251899 6511056.5 3344187.25 2795577.75 4395727.5 2083885.5
mycaminose 281873.125 324293.4063 313636.2188 325671.9688 242475.7188 234919.0625 379733.0938 495183.0313 0 0 444247.2813 337975.0938 219293.5781
thiomethyl glutamate 91193.89063 143627.2656 181114.5 98576.07031 110048.4922 146038 234118.625 116498.3438 144625.5156 165545.7656 111911.0156 117695.3125 115255.7656
Glucose oxime 39088.53516 65461.72656 93593.79688 35360.69531 47717.66406 96832.35156 111738.8906 237374.0469 217899.7656 127631.6094 27059.375 57618.08984 42330.14844
2-Amino-2-deoxy-D-gluconate 64072.33984 279457.375 904753.1875 592509.4375 101249.5547 101221.8984 77111.11719 120470.6094 129262.6406 126570.75 80104.96094 194959.2031 532817.125
N-Hydroxy-L-tyrosine 404647.5625 140305.4844 145184.3906 243599.5469 313826.5313 362145.9688 395199.9375 321680.4063 167116.4688 365387.0938 163718.1406 170215.7188 442202.125
Histidine trimethylbetaine 22500000 18800000 18900000 10200000 16400000 15700000 19100000 15400000 14700000 16700000 24400000 24000000 10200000
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one 20528.63281 12313.99414 36000.85547 19065.99609 22332.27344 13935.89551 56874.44531 125264.3672 129230.4844 39794.76953 19466.38281 18857.24805 12266.72754
Neotussilagine 143579.8438 214588.0781 314814.9688 150931.9844 136679.5313 175912.8438 105185.3047 301684.0313 243746.75 249660.9688 179153.2344 219305.7656 182760.9844
Capryloylglycine 59971.02344 140482.6094 178173.1406 129545.5 90452.375 42470.99219 47400.44922 66635.8125 76302.74219 62149.55859 80291.55469 85875.99219 169903
phenyl sulfoxide 2246412.75 4684385 2714084 3218574.25 9563319 3726911 4443451 4742872 16000000 9871035 2149060.5 12800000 3505314
Proclavaminic acid 267205.6563 128674.9922 112535.8516 158394.6563 24560.07813 35784.44531 45477.67969 40878.17969 70001.55469 23440.59961 19383.45703 18713.74805 26455.61914
Leucyl-Alanine 534815.625 660107.5 647584.125 222660.625 0 0 0 0 0 0 143379.8281 100747.6797 0
Isoleucyl-Alanine 2893291.5 3375648.75 2688212.75 1391107.375 1714326.625 2104350.75 3193701.25 3453874.25 2057974.5 1867445.375 3880512 3430129 1202424.125
N-acetyl-L-2-aminoadipate(2-) 3689115.5 4398660 4566390 2827698.5 3123867.5 4145781 3840229.5 5217352.5 9156618 9294624 3644535.75 3916904.25 2587776.5
Alanyl-Asparagine 152883.9531 147209.2969 124794.4141 98226.32031 0 0 0 0 0 0 0 0 0
Acetylcarnitine 12500000 33100000 31300000 19600000 14300000 30200000 34100000 32000000 44500000 38600000 14900000 30400000 16300000
Lysyl-Glycine 223737.7656 163114.0938 186104.1719 199123.3438 92332.25 53661.79297 15631.79785 34478.77344 34788.01953 83344.85938 69733.36719 63481.16406 54518.91797
Tryptophan 6444154 8026976.5 9001712 7692250 6737148.5 7522994 7706021.5 10100000 8444126 8288644 7587150.5 6856087.5 6857889.5
2,6-dideoxy-2-acetamidino--L-galactose 1739528.375 693090.3125 755592.6875 1188234.125 1255359.375 618552.0625 1268693.125 349063.7188 393997.5625 849889.4375 1738603.875 599202.875 819974.875
N6-Acetyl-N6-hydroxy-L-lysine 148669.2656 113251.1953 143702.3438 117146.9922 0 0 0 0 0 0 0 0 0
3-Hydroxy-N6,N6,N6-trimethyl-L-lysine 61420.73047 81690.98438 138011.7813 75380.52344 69308.57031 94778.92188 118855.9922 177120.3125 163271.4844 156758.2969 76559.625 81558.28125 80143.08594
casuarine 1920976.25 1088181.75 1320867.875 1178918.5 1656573.625 1190773.25 2249194.5 1866451.625 496160.5313 653366 2309796.5 706404.625 1064967.375
2-chloro-3-methyl-maleylacetate 99025.375 102838.875 123255.0781 93348 156423.3281 122030.9219 83275.44531 205159.9375 50330.62109 115216.4141 115157.1953 87100.00781 87739.95313
Diethyl tartrate 54344.375 58506.45313 37527.93359 18114.80664 38586.88672 42142.59375 76098.97656 78284.28125 115778.8359 117880.5313 102071.7969 52628.73047 29065.21094
N-hydroxy DAP 181169.1875 82885.19531 125579.9375 123083.5391 0 19423.58008 9991.976563 18310.91016 25921.53711 48745.60156 0 0 17123.13672
CHES 1540155.25 982738.6875 1917547.625 1481559.625 980352.5 1060099.5 0 27061.81055 0 0 1325002.375 1335443.25 1529228.625
3-(Dimethylamino)propyl benzoate 46398.01172 61099.58203 38553.48828 24543.47461 9154.050781 12410.50391 68377.38281 947725.9375 71759.41406 36085.87891 56459.94922 59129.47656 34478.06641
Kynurenine 16861.64648 91662 101057.3125 16969.44531 37673.07422 144071.5313 88546.99219 199518.0469 279785.5938 108821.0469 0 85763.125 0
FA (14:2) tetradecadienal 400344.5 1011933.25 1503152 865672.625 1439420.75 504976.4688 345587.4688 1129598.375 1104567.75 902943.3125 911049.5625 1639685.625 593931.875
acibenzolar-S-methyl 137735.1875 137466.6094 74818.58594 110414.7656 117988.4844 120291.9219 191383.0938 157091.6875 120613.3672 159660.2344 142596.7969 145969.5 150954.6094
Phosphocreatine 253670.9063 358324.6563 394579.0938 318292.1563 584137.6875 472094.1875 786636.5625 662025.5625 967988.375 1047932.75 237914.6094 528310.1875 312674
Methyl 2-diazoacetamidohexonate 1449171.625 2115988.5 1058390.625 716339.375 902170.1875 1230386.25 890903.3125 980586.4375 1028188 1413774.5 1781463.875 1737607.75 739672.5
Dethiobiotin 422267.9688 233792.125 392707.5625 236470.0938 48484.64844 34100.96094 20248.93555 35655.34375 54465.32031 44658.54688 41408.71094 56548.53125 37597.29297
sn-glycero-3-Phosphoethanolamine 542466.1875 495748.125 393924.125 299235.6563 474394.125 456338.625 514276.4063 394542.2813 464516.6875 526658.375 569518.25 448581.2813 307747.1875
gamma-Glutamyl-gamma-aminobutyraldehyde 2859780 1530062.875 1936654 1695130.125 876905.125 454517.8438 213710.1875 361550.0625 398522.0625 560509.75 580299.3125 410701.3438 486012.875
Propionylcarnitine 1800057.875 4786668 6082730 3721915.25 3014977.25 4549027 3856785.75 4171634 5696091.5 3731704.5 1512416.375 3898500.75 3183480.75
gamma-Glutamylalanine 410858.75 278915.0625 287370.7813 204863.7813 0 0 0 46833.43359 131382.8906 0 94700.13281 64364.20313 38301.61328
1,6,8-trimethylallantoate 125936.2109 134093.6875 181934.6406 131434.5313 117553.5313 97567.66406 216741.4688 251693.3594 187320.0313 149692.375 148384.6094 123173.0234 124047.9453
Lysopine 254041.5 207091.9063 482963.5 217887.25 331850.25 316607.4063 462677.0938 708928.375 247000.8281 305461.4688 332624.625 239588.8906 270564.4063
Isoleucyl-Serine 666867.1875 751763.125 896545.4375 511751.0313 122808.1484 65558.95313 12909.80957 31695.57813 61308.58203 64459.26172 92823.69531 68784.82031 124500.1094
5-Hydroxy-L-tryptophan 495962.25 611231.5 977279.4375 567659.4375 653776.4375 530340.25 653268.625 903357.8125 655171.125 726924.4375 533524.1875 425138.6563 563148.875
N-Acetyl-b-glucosaminylamine 139536.1406 83012.51563 115081.0703 91320.10938 91226.92188 93713.1875 125189.0391 118062.6484 78214.3125 109867.5 153319.3281 69966.21875 108315.9922
N-Acetyl-D-glucosamine 1765135.25 2150072.5 2512911.5 1451395.5 1589478.75 2196444.75 1930252.375 2624376.5 5100032 5139800.5 1926840 1997016 1405780.75
(3,4,5,6-tetrahydroxyoxan-2-yl)methyl acetate 291031.1563 440397 643654.375 334182.8125 320855.0938 555278.25 397335.5 831776.5 344108.4063 278609.7813 308793.1563 360695.5625 342606.4063
N-acetyl -D- glucosaminitol 571344.25 750901.5 980835 524778.625 535025.6875 735679.875 833732.9375 940687.875 1047914.25 1309078.375 574394.125 624533.9375 510187.2188
Temurin 306254.9688 167883.8125 299614.8125 202585.75 50261.21094 36300.46484 53224.62109 104651.2188 88118.35156 0 76407.58594 50677.26563 24906.7832
4-Amino-4-deoxychorismate 48178.95703 62323.91797 89459.40625 48769.08203 50491.3125 39045.76563 104905.2109 133080.0781 61856.02734 77347.375 59607.20313 55029.97656 47981.4375
6-(L-Erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin 722782.4375 559780.3125 538637.25 534668.8125 86558.78906 80666.85156 35761.67578 40240.28125 82873.0625 81470.39063 94699.11719 84687.91406 55089.73047
Deoxyguanidinoproclavaminic acid 110202.9141 101899.1875 207136.875 105549.5547 124198.2266 54039.23828 208498.7813 280333.3125 249847.875 140329 148273.7813 147920.0469 147968.125
Leucylproline 1199647.25 1369006.375 2123279.5 1378072.125 924108.75 994676.375 1355046.75 1667105.875 1512943.625 1495592.625 1485767.875 1392640.125 1261348.125
Isoleucylproline 3675919 3876278 4956815 3468184 3621125.25 3023668.25 3108308.5 4103807.75 4090359.75 5078418 4728465 3159973.25 2898137
Ergothioneine 5681063.5 14000000 2901538.75 2288044.25 1632498.375 13700000 4047514.75 2155825.5 6044543.5 4562800 8468122 12800000 2947655
Gly/Gly/Pro 2708383.25 1657353.25 833768.375 1317100.75 275020.8438 316896.3438 298954.7813 267539.125 303547.875 320755.2188 315019.4063 299888.5313 192375.875
Asparaginyl-Proline 3075002.75 1657353.25 2377766.5 1687303.375 333575.75 336909.7813 329759.4063 510510.0938 628774.125 402346.0313 388710.6563 411086.0313 324675.75
N-acetyl-tabtoxinine--lactam 3971736.5 2717640.25 3273097 2955781.5 2316290.75 1644488.375 985477.5625 1463335.75 1919565.625 2988380.25 2108480.25 1729764.625 1986431.125
N-(3-oxohexanoyl)-L-homoserine 238738.0781 268267.0625 309698.8438 349370.5313 300578.5938 213987.0938 311080.0313 265584.3125 130009.2813 249925.0469 351852.9688 338910.5625 262167.9688
Ala/Ala/Ala 264245.4375 211457.9531 137620.5938 128549.1484 0 0 0 0 0 0 0 0 0
Butyrylcarnitine 360747.8125 669553.75 945050.8125 695798.25 448770.7188 743514.5625 429116.9688 493883.6875 334650.3438 377106.4375 382580.5 739768.5625 667667.3125
5-[5-(Methylthio)-4-penten-2-ynyl]-2-furanacrolein 68120.84375 86921.95313 97604.57031 71318.83594 57474.19531 97865.42969 116679.8281 159989.0625 94221.48438 92283.58594 83065.83594 61756.09766 80608.58594
N2-Succinyl-L-ornithine 640913.5625 314637.875 314946.8125 361633.25 44335.45313 27482.24023 62927.50391 75604.10156 98512.70313 53501.66797 51204.53516 69522.42969 41619.52344
Isoleucyl-Threonine 187643.3438 187580.0781 345256.2813 95466.23438 0 0 0 0 0 0 0 0 0
Lysyl-Serine 118623.2656 65476.84375 92748.65625 60698.66406 78405.32031 46543.19141 98333.39844 65311.94531 27558.94727 77315.96094 153990.9844 70796.5625 81214.90625
N'-Formylkynurenine 37676.47266 38453.81641 73174.46094 31523.39063 58542.24609 55179.38672 70293.82813 87111.94531 120675.0078 54549.93359 24749.91406 38592.6875 27035.21094
Fructoseglycine 0 64834.46484 175642.2188 122802.9063 179800.5625 72307.63281 296635.9688 277031.0313 207523.4063 242443.7031 41744.45703 189099.3281 136692.6094
N-Acetyl-D-glucosaminate 52138.73438 83999.66406 166603.0625 102231.0234 86963.13281 122013.7969 89065.60156 146130.9219 247981.9375 256742.5625 49660.40234 62442.27344 90126.61719
15(R)-hydroperoxy-EPE 277000000 216000000 308000000 290000000 374000000 259000000 433000000 443000000 683000000 507000000 298000000 249000000 271000000
Dihydrobiopterin 9400398 7520508 8165949 11000000 11800000 8907584 11400000 11200000 28100000 17100000 11100000 8093334 9868242
Cystine 35344.23047 83395.61719 54391.875 53611.72656 182904.375 278994.75 0 0 86296.30469 0 35940.6875 50728.09375 8473.802734
Homocarnosine 176289.2813 196245.6406 202423.6563 134633.1406 130640.8438 113775.9375 636763.625 572293.1875 184610.375 123831.5469 317089.9688 238147.1406 137828.6563
Slaframine 5126533 5819082.5 7631607 4936291 3764884.75 3852752 5646539.5 7187143.5 5206683 6497740 6566669.5 5132963 4332160.5
Pirbuterol 1399874.625 1652011.5 2098265 1370542.875 1025775.625 1357539.625 1675725.375 2029473.75 1897683.75 1836190.25 1795775.625 1631869.875 1425651.25
Methocarbamol 875165.3125 753381.25 534535.625 1044619.688 376607.9063 474602.8125 621199 357957.9375 176112.9688 477845.2188 1424544.875 1063630.75 751805.6875
Ala/Ile/Pro/Pro/Ser 540026.9375 635990.8125 562210.875 341951.2188 533783.125 580756.625 553421.625 926701.125 802078.9375 1109750.5 446858.1563 576221.625 351689.3125
6-deoxy-5-ketofructose-1-phosphate 408133.6563 673185.3125 983056.375 851991.3125 695772.6875 901575.875 826919.6875 1752358.125 2807979 2838497.5 500820.0625 901153.625 883872.9375
Inositol cyclic phosphate 401351.75 416437.3125 275607.2188 883410.625 1012017.188 457557.2813 5635493 494178.8125 742641.625 2121401 399891.9688 383854.5938 813857.25
erythro-D-galacto-octitol 196910.6094 207263.4844 299575.9375 220289.0781 201540.0469 236730.9219 213338.4688 208045.2969 206736.9688 216622.1406 209667.5313 222917.6406 219639.2813
gamma-Glutamyl-beta-cyanoalanine 435005.6563 271284.9063 292810.2188 365243.3438 254997.625 202527.9375 632815.3125 406674.0938 189255.7969 432424.0938 596558.1875 295818.8438 417303.0625
Biotin amide 871462.5625 923296.0625 789956.8125 479610.0938 581961.4375 681177.9375 584390 1005614.25 651835.375 778451.5625 1405197.5 852691.25 405394.9063
Ala/Gly/Pro 269940.3125 110772.8828 136940.5156 112489.875 0 24208.16211 23023.80078 68596.28906 77804.67969 0 0 0 0
Lysyl-Proline 1146087.375 653952 825238.125 702042 203846.6719 136065.3125 55495.66016 69220.63281 72661.6875 207640.7656 178856.8281 145560.2031 174714.9375
dihydrothymidine 9052957 4007377 5129221 6401298.5 1377039.75 1890540.75 2674339.5 3760349.5 5849873 1201846.5 1158917.375 1081089.625 1315904
Asparaginyl-Hydroxyproline 33910.02344 61700.08594 108255.6328 69848.55469 51764.53906 83687.73438 92441.78125 137877.625 66447.85156 60653.63281 59813.18359 69051.35938 63717.74219
Isoleucyl-Asparagine 424032.125 272755.375 262817.8125 244889.625 0 0 0 0 29920.79688 40401.16406 0 0 0
2-Methylbutyroylcarnitine 221497.3906 352682.5625 304749.4688 188605.8594 279555.5313 364251.6563 270300.8438 291514.375 283767.25 275439.125 265415.1563 360179.5625 215787.1094
Lysyl-Valine 2242080.75 1555140.125 1524602.375 1463624.625 111516.0859 81796.82031 0 59137.95313 47454.86328 289279.6875 156257.5625 162242.8125 75154.66406
Asparaginyl-Asparagine 143738.5156 79641.34375 56427.75 74010.86719 0 0 0 0 0 13135.99707 17486.45313 0 0
beta-aspartyl-L-leucine 517580.3125 285045.6875 559048.3125 508483 475670.4688 310273.9688 808132 298409.375 139830.4688 376827.9375 583755.5 272514.9375 456562.4688
N2-(D-1-Carboxyethyl)-L-arginine 275204.75 161212.6719 362017.5313 270344.9375 237521.2813 210746.3906 361741.0938 360825.4063 213741.375 205399.0313 282538.9688 162825.8281 226527.5938
Lenticin 8388293.5 9409855 7460165 5032312 2245251.75 3155625.25 39500000 39100000 36300000 32800000 9601579 11500000 3708946.5
2-Hydroxyacetaminophen sulfate 226698.0781 264558.125 290783.25 250622.9375 264114.7188 267502.6563 334145.1875 467985.875 422546.5313 322472.0625 247513.5938 289405.2188 308518.0313
Asparaginyl-Aspartic acid 329558 249381.0469 227461.4375 204295.7031 132685.7031 204405.0781 221014.9063 240763.6875 424772.25 224925.8438 177962.9688 164763.3594 143511.25
Ala/Ala/Ser 525418.1875 315772 378548.3438 288259.5625 0 0 0 30003.8418 43496.36328 27116.05273 0 0 0
Hydroxybutyrylcarnitine 468509.875 986066.875 840706 504703.3125 353981.8125 415431.6875 555975.625 571243.375 588681.875 507822.375 664648.875 834452 459238.0938
Lysyl-Threonine 210763.5313 148705.125 148215.1875 154635.6719 13296.61914 0 0 0 0 16696.49414 23020.6875 0 12529.79199
Aspartyl-Aspartate 261106.6875 258098.8125 279734.9375 223873.8906 178819.2344 254969.5156 305413.75 372993.0625 499213.25 435022.3125 287658 274534 239723.375
gamma-Glutamylcysteine 95414.05469 86607.19531 63074.55859 76639.32813 61780.72266 106178.7031 67744.44531 72259.94531 72032.64844 122149.1719 110285.3359 67353.41406 82513.51563
cycloguanil 100031.3594 99235.74219 67725.51563 51545.50781 115977.3906 117403.5156 126670.7578 160191.4688 151107.3594 116907.0156 111560.9375 101017.3359 108841.0703
Muramic acid 2415714.75 2355072.5 2950797 2295691.5 2502780.75 2018351.875 4276679.5 4203265.5 3179150.5 3909720 2886755.5 2585720 2249311
nicotine blue leuco form 68449.19531 63572.64844 102279.3125 92923.45313 93594.44531 88607.75 80746.82031 69705.89844 58567.3125 69194.80469 75325.45313 74912.90625 87613.42188
Prolyl-Histidine 308622.3125 260721.2344 296072.1875 175574.9375 19029.25 11759.08105 0 0 21379.30859 27859.31055 17462.16211 23378.95703 21909.28516
FA (16:2) 445971.3438 907445.625 1793695 807050.5 1441474.875 412578.6875 133009.1563 930311.6875 1078458.125 779129.625 948457.0625 1368490.125 629879.4375
Glycerophosphocholine 6405101.5 5929120 6774921 4410660.5 15500000 10200000 16100000 10800000 8843592 10400000 9801996 5578038 4417830.5
4a-Hydroxytetrahydrobiopterin 600135.1875 1001445.375 1686809.625 914089.875 629094.375 1147161.375 857393.4375 1898605.375 880777.25 753113.6875 692913.0625 849992.9375 950401.1875
N-sulfo-D-glucosamine 110654.9375 75136.75 63949.41406 48368.46484 86876.09375 69632.35156 112207.4141 67700.44531 58490.92578 97042.20313 107980.4219 98545.4375 104439.7578
glycerophosphoserine 101385.9375 203565.8594 256429.4219 219679.4688 139263.1719 113124.75 722013.875 210809.0938 302198.6563 303096.0938 137563.0781 152376.6406 195053.875
Glucosamine 6-phosphate 108996.2578 80500.78906 147714.0469 86192.42969 57074.55078 68212.88281 43852.84766 86234.625 51458.72266 73117.50781 136974.5781 82591.76563 95494.77344
Linatine 126964.2266 124977.3125 121292.7109 65058.28125 141289.0469 169796.2813 113872.6641 172585.0625 396566.4375 177294.4375 145407.6563 142577.7813 63448.77344
gamma-Glutamylisoleucine 538952.5 324830.9688 465658.1875 481093.375 553445.5625 309885.875 746725.3125 288274.6875 186497.9063 365838.6875 572696.875 275902.4375 518230.75
Lysyl-Asparagine 161110.0313 93222.28125 90804.95313 90170.85938 0 0 0 10365.50098 0 16313.97266 21369.67188 17779.04688 8904.604492
2-amino-2-deoxyglucitol-6-phosphate 675836.125 487122.3438 160447.5156 184907.1719 218712.3438 196792 232292.875 162966.8281 646265.0625 571532.5625 738776.375 509574.7813 156416.5469
Lotaustralin 2805077 3667447 7152359.5 3949986 1865588.375 2356878.25 4609668.5 5190170 4269379 3787777 3983025.25 3601114.25 3392563
Mycosporine 476803.25 649466.25 966597.125 597594.0625 1270418.625 1290829.125 1572422.5 1125689.625 1109044.75 2429139.5 3791061 3297586.25 3092793
Lysyl-Aspartate 148892.7344 144096.0469 285771.5313 203320.9375 120561.2578 121311.2734 183993.8281 246157.3594 176951.25 160576.875 155270.0781 129268.0234 138604.8906
Gamma glutamyl ornithine 508966.0625 523991.7188 617377.5 432991.8438 289198 304670.4375 323138.375 473286.9375 418999.1875 399754.7813 411731.9688 340455.5 352582.1875
N6-beta-Aspartyllysine 250224.5 275012.125 402011.5313 205954.25 133706.1094 145163.4375 296054.0313 317608.5 237155.5625 222907.625 304226.0313 262496.375 224511.2813
Thr/Ala/Ala 84433.11719 81105.35156 79805.50781 43351.71484 89192.9375 91995.57031 85405.84375 92059.96875 104480.3047 92692.34375 89818.9375 108301.6875 45448.45703
hydroxyisovaleroyl carnitine 2263211.75 1942989.625 3074852 1845013.375 1814557.75 1665533.25 1274256.375 1566415.375 1830674.5 1656490.625 2273272.75 2219340.5 1740691.875
beta-aspartyl-L-glutamic acid 139399.1406 123122.5156 138107.6563 113904.3047 76911.6875 127893.1328 155168.7969 217932.4375 286904.625 200692.1094 156976.8438 115484.8984 113968.6641
Ala/Ser/Ser 0 75840.49219 112748.8906 55110.53906 87432.78125 96478.64063 118329.5391 166557.8594 84664.97656 49320.59766 25716.03516 80373.42969 50872.96875
Thiamine 404616.5313 259231.6563 446682.5 450013.4688 368395.6875 353306.0938 583270.25 405406.9375 311169.3438 580238.3125 426510.7188 230119.3594 400337.4063
3,5-dibromocatechol 273441.9688 272431.7813 380117.2188 286264.125 305759.0625 315987.375 358455.5313 389778.7813 419328.9063 344603.375 282459.7188 297936.5313 300515.125
Neuraminic acid 127815.3516 115679.9844 141577.5625 86988.04688 94295.91406 108489.7656 121597.1016 196331.4688 213374.1406 192887.3281 129491.1641 114487.125 85689.80469
Adenosine 99021.24219 143034.875 186497.5469 128651.0391 103026.6328 172618.6406 160687.5469 130558.3125 137675.9844 217877.4063 122334.9609 83097.42969 102639.7891
Inosine 230440.7031 139577.4531 403105.2188 343324.9063 324032.0625 316408.1563 1337868.75 599161 878094.1875 1008026.75 239476.875 173122.1875 327286.5313
Histidinyl-Leucine 572100.25 584887.75 585977.5 587052.875 112641.1172 97974.02344 18741.4668 44563.25781 50051.10547 100489.7344 74085.49219 90111.9375 154343.0469
formycin A 142502.0625 71189.67188 99524.19531 94358.27344 44694.68359 35452.88672 14596.20117 20534.16406 50453.88281 67880.26563 42187.42969 42206.02344 22525.18945
6-Hydroxyl-1,6-dihydropurine ribonucleoside 305813.0938 214729.9219 255784.25 214869.0938 111397.1563 122926.0391 226943.3906 284230.9688 305728.0625 310128.2188 261837.8438 225334.875 188216.5156
(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate 1198555.75 614977.3125 325524.5625 1295116.375 1790637.75 627854.9375 4790018 787746.25 320901.8438 2434617.5 1134765.375 569240.125 1311295.25
Phosphophosphinate 51284.22266 79008.11719 64055.30859 57790.42578 59180.39453 70463.28906 134262.3125 146451 116733.1953 108216.0625 67410 100857.1641 64834.74609
2-amino-2-deoxy-D-gluconate 6-phosphate 52523.86328 59650.01172 112978.25 79654.89844 54683.67188 72083.92969 83214.61719 95370.35156 112156.8672 108271.4766 82765.29688 64723.97656 63992.35938
Cys/Gly/Pro 2068399.625 2214044.5 1589275.375 1163893.75 2033996.75 2563944 1752227.125 1457542.5 2256026 1674760.75 2952624.5 2041147.75 1205647.625
N2-gamma-Glutamylglutamine 157085.9063 97066.46094 155629.375 130702.9531 154955.3594 128498.8203 55137.82031 46764.41797 51405.40234 51251.22266 150890.25 101521.6094 45615.48828
Epsilon-(gamma-Glutamyl)-lysine 114371.8516 72054.82813 119488.9141 62110.61719 149319.8125 121429.8125 71401.28125 145017.75 168821.0938 128117.4844 86249.53125 95492.96094 57532.18359
Glutamyllysine 137463.4688 85752.10938 82668.89844 85344.71094 47023.69922 43623.60547 52361.87891 61588.87109 40310.80469 49848.94141 72087.125 40812.19531 34074.50391
Hydroxyhexanoycarnitine 155967.4688 197502.7656 175186.2656 121794.3516 68384.23438 118554.4766 107954.3516 143446.7813 85618.92188 193448.25 160701.1406 166125.9688 108980.5313
2,3-diacetamido-2,3-dideoxy--D-mannuronate 114144.6172 42278.76563 42391.1875 63665.14844 56400.03906 45701.82422 24801.85938 34933.57422 45193.57813 88658.27344 110935.25 53013.23438 65682.48438
Met/Ala/Gly 2854833.5 2669174.75 1356464.875 1277235.375 1861759.875 2123816.25 1403478.375 1243638.125 1115172.5 1525132.25 2863566.25 2777005.25 1076298.375
Phenylalanyl-Asparagine 154710.5625 94061.60938 60437.3125 62077.85156 0 0 0 0 0 0 0 0 0
6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium 1239349.375 950501.1875 1552200.125 1155130.625 1310012.25 632770.125 1686767.125 1205618.375 2051421.25 1734114.375 1098274.5 1053621 1356881.25
Lysyl-Histidine 638075.125 559361.6875 538177.5625 488409.75 118347.2188 82986.27344 25604.05273 38146.96875 49962.42578 134547.8281 111356.3906 120055.6172 90109.4375
N-Ribosylhistidine 73116.86719 145047.3281 166804.9688 98301.13281 134770.2188 156974.5781 224116.0469 200770.5625 194094.7344 144886.4063 91795.96094 129294.1016 102677.3906
Thr/Ala/Pro 339026.1563 222669.6875 225914.7344 220196.2031 65350.11328 44568.6875 0 28534.20703 0 83386.41406 65508.45313 55701.80859 52366.32813
(8-hydroxydecyl)-(hydroxymethyl)-piperidin-ol 2645587.75 10800000 7832073.5 7451238.5 11500000 4724970 2349774.75 6892345.5 1531399.625 4344370.5 9346716 14600000 7417928
Ophthalmic acid 48260.89453 294413.875 131701.4688 125533.6953 314005.3438 340886.0938 239537.6406 179001.3594 218440.7344 144731.4219 48375.41016 299511.7188 142111.9063
Aspartyl-Arginine 225652.7656 266020.6563 203933.9219 148762.6406 113071.7188 120577.6641 214818.9531 286775.625 236696.7656 242004.8125 283249.75 262835.2813 149352.6719
Ile/Ala/Ser 162094.9063 124542.0625 88222.20313 100012.2734 0 0 0 0 0 0 0 0 0
Sedoheptulose 7-phosphate(2-) 370162.5 203822.4063 99119.22656 360271 534178.6875 226624.4375 1408149.625 257870 99972.80469 688728.5 361151.7813 189824.3281 386799.5938
N-(L-Arginino)succinate 612853.5625 716979.4375 826273.375 440463.25 475471.875 450015.2813 545671.6875 1125170.5 1161098.875 838477.5 824356.25 635606.125 451258.5
Ala/Asp/Ser 340703.5 206430.3594 520360.1563 382058.5313 648938.0625 348729.8438 343563.7813 261908.8281 205431.9219 225847.625 295506.5 197935.3594 426204.5313
Ile/Cys/Gly 764752.5 862378.5625 597211.75 534418.875 922890.5625 1087172 670116.9375 591444.625 529237.6875 887963.4375 685390.6875 966557 490338.5938
Chlorosesamone 88609.21875 29738.09766 124744.9375 87254.29688 106359.1016 60297.90625 89483.34375 81089.83594 195722.5 131559.6406 96804.71875 53714.85156 64465.30078
(1,3-diphenylpropoxy)sulfonic acid 390177.0625 378426.0625 680908.4375 591543.6875 506455.6563 454029.4063 476821.7813 511909.8125 313001.7188 405752.6875 445902.4063 319467.4063 517854.7813
Isoleucyl-Tyrosine 33240.875 37872.42578 35800.15625 14153.95508 0 0 147229.0781 179964.1563 180698.8594 149669.7188 44591.12891 39699.15234 19048.57422
malyl alpha-D-glucosaminide 20142.20117 23947.14453 49784.26172 44017.85938 50659.10547 63441.15625 52980.22266 80581.15625 36321.71875 33916.25 19314.91602 20432.21289 107236.8594
Ovalicin 76067.375 84376.42188 106869.9766 153798.8281 0 0 0 0 0 0 0 0 0
5'-Methylthioadenosine 3554295 3284822.5 3652139.5 3827529 2250222.75 1500757.875 3932440.25 9824853 8970362 7276527.5 4037885.25 4307335.5 3894873.75
Diphthamide 151681.8594 226008.1563 227867.25 128375.8359 90518.79688 170101.5313 212520.1563 227172.9688 269656.5313 260030.7031 150039.75 212304.8281 105738.4609
methyl-5'-thioinosine 240656.5625 127890.2969 207262.1719 84942.53125 133135.4063 116289.8516 54282.17188 96203.8125 133249.7188 332839.2188 360048.6875 143051.5 183844.2344
Palmitoylethanolamide 945088.3125 911038.4375 447167.5 478516.5 318681.5938 140120.9844 238680.8125 346067.0625 259415.1406 625697.4375 1577430.375 839383.5 511020.4375
5-Nitro-2-(3-phenylpropylamino)benzoic acid 338413.8125 272169.625 371854.1563 382576.375 207041.4688 237834.75 416663.6875 310016.5313 215131.7656 493878.375 435600.375 305684.8438 361540.125
Ala/Asn/Pro 80857.32813 77957.22656 103912.2031 100305.8281 0 0 0 0 25994.2168 0 0 0 0
Ala/Asp/Pro 473359.3438 389416.6875 510055.9063 370580.125 56503.67188 109771.9688 155846.875 160443.875 302144.3438 90372.63281 45153.84766 53224.66016 44608.51953
2-O-methyl cyclic 3-deoxy-D-arabino-heptulosonate 7-phosphate 602621.3125 305054.3125 181987.3594 461888.5625 626569.6875 304763.5938 1509566.5 387853.0938 247761.6094 1036028.688 686273.125 280383.9063 500681.1563
Chlorambucil 95980.47656 82079.10156 109613.625 85683.6875 105975.4609 66364.10156 154102.0156 173519.2969 148680.3438 129458.7969 72030.85938 84221.76563 96684.53906
benzalkonium 104674.0234 117600.9922 93052.83594 80205.89844 94050.96875 93168.44531 80744.20313 165328.1094 108147.1328 81871.74219 102322.7656 96631.10156 70288.14844
Asn/Asp/Gly 75430.52344 104834.6797 99886.53125 68488.07813 49502.00391 60225.64844 103141.9766 100809.9375 165337.3438 159652.7656 136151.4531 95791.89844 75744.8125
Glu/Ala/Ser 412674.1875 206764.3281 700602.25 505469.0625 908425.0625 438427.875 446432 399791.5 274698.875 310039.2188 493800.0938 317604.1875 453593.625
Glutathione 90700000 125000000 130000000 103000000 96100000 150000000 153000000 126000000 82100000 145000000 94400000 114000000 102000000
Asp/Ser/Ser 48808.39063 47843.44141 89844.96094 45672.82813 70456.10156 55254.71484 116051.0859 135446.3594 111837.4766 97261.20313 46766.35156 64850.78125 70407.1875
cis-Resveratrol 3-sulfate 131791.2188 173954.0469 164842.0156 186155.7188 90319.70313 122496.5938 216785.0938 197494.4063 221595.4063 181898.0313 112124.1875 148715.2344 131449.8281
psicoselysine 71734.70313 36889.1875 58125.81641 53609.62109 46658.1875 102199.3516 16417.53125 33392.16406 35499.27344 54385.88672 83230.74219 40427.38281 44963.91016
O-Acetylneuraminic acid 343141.5625 331825.8125 311168.75 246183.2656 329130.125 247164.8125 512736.5938 511941.3438 339787.0313 285363.8438 389265.9063 344592.7188 281186.2188
Ala/Gly/Tyr 299695.2813 276268.6563 181596.2344 190426.2656 0 0 0 0 0 0 0 0 0
Gamma-Glutamyl-Se-methylselenocysteine 903287.9375 627700.5625 348296.8438 1051127.875 1353983.375 678485.1875 2503264.5 619727.4375 264526.7188 1595945.75 912918.75 565801.375 908664.75
Glu/Ala/Pro 374759.375 254743.6563 339477.3438 314777.0938 35610.80078 35438.76953 55674.00781 99762.47656 182070.4219 85009.54688 42761.25781 40300.66406 29608.35547
5-methoxycarbonylmethyluridine 619046.25 516016 393900.3125 611743 494686.75 240220.9531 776990.6875 482105.3438 387044.7188 743277.0625 668239.8125 318112.875 582709.5
Glu/Ala/Val 469414.4063 318489.6563 568135.75 393369.9063 39423.64844 68260.67188 46378.16406 83926.36719 82328.60156 69340.82031 75792.67969 32244.73828 68875.61719
Ala/Asp/Gly/Gly 85111.99219 111584.6328 130525.6094 74939.5 40505.80859 42041.68359 97078.75781 102616.2734 67691.15625 121487.9375 128853.9297 108704.7578 67993.66406
Tryptophyl-Asparagine 227281.2656 242188.6719 214792.0625 200776.6563 54685.32031 49938.42969 0 0 0 46537.97656 60949.91406 38143.57031 47258.52344
Ala/Ala/Ala/Ser 788913.6875 919796.25 1210013.75 839193.5625 611630.6875 731000.0625 808396.5 928641.8125 1066744.625 1098818.375 931067.25 931271.4375 797451
Ala/Thr/Ala/Gly 392541.2188 550547.625 918837.3125 521412.6875 326560.25 427250.9375 623828.6875 787499.625 616526.5625 591943.125 522514.75 471438.5938 453366.25
N-Gluconyl ethanolamine phosphate 329535.6875 255507.4844 235972.1094 409295.875 491379.0625 137821.2188 1203277 236444.2656 346047.4688 667253.5625 475060.9375 213449.7969 396341.8125
Beta-Citryl-L-glutamic acid 195950.8438 190952.1094 182756.1094 205596.1875 69643.97656 64183.72656 609622.375 550665.9375 621143.4375 557020.25 198793.7344 245921.0469 229510.3594
Homoglutathione 201375.5313 343120.75 445335.375 254685.1875 217493.5781 286558.9063 312721.5 405244.9063 317316.0938 373444.6563 249818.7344 366863.3125 241705.0938
Galipine 517758.4688 598416.375 727212.375 694480.625 0 0 0 0 0 0 0 0 0
2'-deamino-2'-hydroxy-6'-dehydroparomamine 45833.32031 50063.28125 71751.86719 40791.72656 61316.88672 58054.00391 64413.375 110621.9844 88069.92969 98506.48438 62188.53906 46772.85938 39728.99219
6,7-Dimethyl-8-(1-D-ribityl)lumazine 221491.4531 75655.48438 66118.72656 146179.6875 102191.4297 189598.0469 0 23510.72852 84661.78125 128368.9297 233665.5469 130310.7422 115505.4531
Ala/Ala/Ala/Pro 241431.6875 195833.2969 308380.125 213600.9375 0 0 0 0 0 0 0 0 0
Nitisinone 471120.0625 419477.2813 854533.6875 668386.625 398301.8438 451152.0313 712008.5 726159.875 304498.8438 432206.75 544279 586239.375 530664.625
Sanguinarine 171217.4688 209158.1875 456672.375 222254.4844 216102.4219 267841.6875 443374.5 677161.6875 414859.8438 328282.1875 236636.4063 213192.1719 193069.5781
dIMP 967060 779425.6875 617240.375 734119.25 905073.8125 515004.2188 1768677.75 1065165.875 1277071.5 1481691.875 1207687.125 985753.625 1131648.5
Glu/Ser/Val 138069.5 127573.6719 139989.1094 116284.2344 64657.44531 75847.5 79642.53906 133411.8125 147718.0156 50920.6875 51454.02734 51108.9375 46996.47656
Nicotinamide ribotide 812996.0625 847398.5 948952.4375 1116718.5 1034299.563 584576.875 798670.8125 826275.1875 583754.4375 994427.4375 852093.375 703233.25 1111840
Lys/Thr/Ser 95466.42188 143222.875 375361.5625 227285 246517.5938 245840.5 287338.9375 331760.7813 95375.08594 107431.2422 135115.25 123265.4609 234985.2656
Glu/Ser/Thr 636177.625 681819.8125 579636.625 411063.25 322878.4063 363635.5938 548913.5 640981.625 666340.75 763766.1875 743448.625 666950.3125 376612.1875
N2-Fructopyranosylarginine 24003.92578 28867.93555 42339.34766 79881.96094 67397.03125 0 97141.07813 79953.82031 93890.90625 93899.8125 15175.68066 224768.3906 77134.54688
Kyotorphin 257387.4219 283380.2188 267263.1875 181766.1406 245615.2813 194676.5156 0 42300.63281 46526.78516 200798.9375 180346.8125 155160.6875 147639.6563
erucamide 5597074 3904436.25 2022158.375 2236208.5 605794.5625 2100313 2629348.75 839553.9375 2261479.75 669688.0625 1492510.875 1517011.125 2469948
glutathione sulfinate 3554936.25 2783587 6021884 4652758.5 3873033.25 3391274.25 5938525 6025436.5 4305151 4712191 4454200.5 3238486.5 3519386
Magnoflorine 1086552 1123123.875 1030098.875 1111871.375 1077632.5 1427437.125 1171309.125 1345058.875 1206740.5 1027918.688 1238551 1114071.375 925354.125
2,2'-disulfonyl azobenzene 147406.7969 147957.4219 120109.75 131526.9688 124142.4297 128968.0156 121781.9922 124734.9609 129193.3672 176842.8594 123485.5313 120860.3047 131530.9219
Alpha-Lactose 68249.67969 77777.41406 72372.28906 54522.25391 144907.0313 54767.67188 85653.94531 104399.9766 97749.53125 93228.125 86039.70313 78731.28125 40032.36719
7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone 167984.2813 148590.1719 233878.0781 117783.0234 126817.0234 129588.1797 197651.4063 213576.6719 235147.125 180497.9531 137382.3906 191720.5 131233.625
Ala/Val/Gly/Pro 316546.5313 257869.8438 520243.3438 342623.2813 40980.25 66017.14063 0 0 0 84555.14844 44812.10547 59644.60547 43528.87891
Asp/Gly/Arg 236078.4688 293402 307742.5 207284 146213.2969 159383.7031 251867.2031 243680.875 293954.2813 357866.5313 268945.625 236932.7344 179623.7344
Adenosine monophosphate 3287555.25 4878391 5786001 3682414.75 2550342 4550284.5 10600000 8248632.5 18100000 7897583.5 4059204.5 4545716.5 3740268.75
Lys/Thr/Thr 103213.9844 137402 342154.125 198295.8125 195798.9688 199377.0625 238153.0313 289193.9375 147993.2813 131834.7656 137657.9688 124937.6406 198608.7344
N-acetyl-9-O-acetylneuraminate 687322.875 222629.5625 191571.0469 300798.6563 209517.0313 258024.2188 0 217814.7031 0 0 642144.6875 176687.0313 304564.1563
deacetylcolchicine 150407.5313 310305.5938 261055.0313 241296.9219 253777.0313 204472.0469 234687.1875 260435.6406 182093.5469 214840.5625 284893.8438 217666.8281 203671.2344
5,7-Dihydroxyflavone 7-benzoate 249741.0625 236399.8906 194882.4844 269233.5313 224022.8594 100911.0703 0 78644.6875 0 0 307416.5 259666.5781 301422.5313
Ala/Lys/Ala/Ala 609947.5625 680512 662139.4375 561655.375 238989.5781 141896.7813 0 0 47238.67188 347978.4688 216125.6094 270639.625 174705.0156
Ala/Pro/Ser/Ser 141248.2656 116518.7813 97496.22656 97676.39063 50536.78906 95153.92188 94073.66406 42227.23047 31780.23047 90383.73438 209723.6406 148677.4688 86507.64063
Chelirubine 110568.8359 89375.46875 300820.6563 118188.1875 165829.2969 83836.32813 464601.5 627275.3125 446916.875 502395.2188 134985.0625 134196.25 124279.5625
Guanosine 3'-phosphate 19864.06641 31205.32031 34007.19141 36934.18359 23392.75781 55017.99219 47763.21484 40940.28516 101722.0234 60554.20703 24692.24023 33627.05859 32794.30859
phe-FMDP 102563.7344 141204.7813 89438.74219 98080.17969 127698.1719 131568.9063 219185.5625 162952.625 167481.4063 152968.2031 159426 140272.8281 127446.6172
Trp/Cys/Gly 228706 194735.1094 203138.9688 148331.4688 195484.1563 178239.4688 275561.375 290156.4688 459899.7813 388726.125 236213.1875 193803.9063 113906.8203
Glu/Met/Ser 1482542.875 709517.9375 498258.125 1086273 1125101 754430.3125 2603896.75 645304.6875 215328.9063 1605378 1872764.75 654923.875 1152502.875
9,10-seco-5,7,10(19)-cholestatriene 106745.7734 135787.0625 114242.2969 110306.8047 118452.9297 103658.7422 104486.125 75241.96094 99174.0625 123805.8984 105162.9219 75885.15625 97681.96875
6-Hydroxy-R-acenocoumarol 83830.90625 72088.15625 123930.6484 87664.45313 95202.41406 202470.0938 133817.5156 101572.8047 171431.2344 101305.9922 99534.83594 84912.00781 67940.14063
Glu/Glu/Pro 966903.125 434544.0313 522771.5938 485869.0313 116453.6719 106403.2656 131076.8125 180182.7344 293687.0625 172009.2031 124761.6484 109446.0313 82758.09375
Kievitone hydrate 7054091 3748721.5 6729775.5 6258878.5 9011980 5519328.5 7796475.5 9997289 13600000 11600000 10500000 3874580.25 5212507.5
Asn/Lys/Gly/Gly 45846.64844 73005.59375 113029.4531 65072.11719 67791.27344 57528.85547 64218.79297 74816.09375 74317.92969 84461.09375 68924.41406 51610.55469 64999.08594
Ala/Leu/Thr/Ala 1807428.125 2386241 4351577 3150482.5 2029807.875 2086548.625 3658605.75 4041356 2088774 2107773.5 2469710.5 2718488.5 3169462.75
Gravacridonolchlorine 105798.8828 193531.4531 182760.1875 123241.1094 124133.0703 138757.125 122629.7813 197888.0469 201307.3906 220065.6719 139253.125 165580.5156 165871.625
Dehydromillettone 27483.66406 38636.73828 74874.58594 51789.15234 35540.55469 25977.83008 65915.39844 100301.6875 55058.6875 33714.23438 31486.34961 34923.05469 41811.78125
Ala/Thr/Ala/Asp 389019.7813 261683.4063 301493.9688 292266.375 186814.8281 148951.9375 0 141101.1563 153756.2813 213840 219158.0469 96087.80469 196905.4531
Asp/Val/Gly/Ser 89740.33594 82584.32813 125510.4844 80180.96094 74961.10938 81404.4375 136950.4688 176889.7031 109268.625 114618.7969 82088.53125 78916.50781 78774.38281
Lactoylglutathione 19043.76953 97404.125 126243.0703 34101.42188 0 226603.1719 157564.3906 529480.875 559311.9375 302865.4375 36691.99219 98656.09375 33592.41797
Glu/Met/Thr 90075.39844 121464.75 54512.76172 45262.13672 48329.05469 85518.90625 230716.1094 142022.4688 136478.875 46038.99219 118227.2266 59999.58203 38759.01563
Oxopurpureine 65746.40625 61758.35547 119296.1016 135152.875 66559.99219 82086.84375 208952.9375 74476.01563 48467.375 136417.4688 79884.97656 60496.19141 168137.4844
Ile/Cys/Phe 102771.7266 131139.6094 126938.5547 58165.91797 98360.67969 139763.0469 112505.7266 113581.8672 102081.7344 115917.8359 128367.3203 180973.75 60960.38281
Succinyladenosine 153185.9844 108183.1328 143511.4531 79821.94531 108891.2891 149890.9375 83939.65625 295779.3125 454047.625 364434.125 77986.875 189278.875 41924.46484
N-Acetyllactosamine 672122.3125 911075 1492270 939018.375 712391.6875 765639.875 730534.375 988486.25 1001421.75 1012516 743253.3125 725234.1875 967965.1875
Asn/Gly/Pro/Pro 509015.0938 504321.4688 579273.1875 362252.7813 252081.6875 311937.7188 150927 318215.9063 410670.8438 475052.625 314627.2188 269220.5625 247457.625
Adenosylhomocysteine 444089.5 224976.8906 328595.5 257486.0938 276874.0625 413877.125 437043.9688 300511.6875 312680.25 404983.9688 656633.0625 266740.9063 257242.5781
Pentadecanoylcarnitine 134305.0625 270382.9375 406655.3438 323212.9375 146862.1406 165013.4844 272620.0938 338222.6563 306008.6875 519401.2813 262495.9063 289339.5313 338180.0625
Sulfinpyrazone sulfide 152857.6875 109665.2188 135741.4844 126458.2734 109279.1719 168125.6563 80545.32031 132861.2344 130482.7656 131530.7969 160229.8594 111198.7109 128679.6328
Ala/Val/Asp/Ser 69512.14063 64823.78906 128267.4063 76256.88281 47898.76953 58084.47266 88738.33594 99506.52344 119604 69854.60938 37921.60547 44559.74609 60865.70313
Glucoconringiin 98395.26563 118074.2813 181736.8281 127110.4141 141308.5938 141905.7969 93557.32031 171865.1094 168007.2344 148014.8281 117249.4609 147263.6406 127595.6875
Ala/Asp/Cys/Ser 393396.5938 142434.1719 168593.7813 129378.8984 102464.5078 141690.3125 160277.4375 144819.5938 42234.9375 83067.63281 434533.125 157719.75 134685.7031
Aloesin 183443.4531 272262.1875 300385.9063 246308.3281 116787.1172 277984.0313 438642.5 404212.9063 417791.8438 315854.5625 97045.375 201813.7344 228331.0313
trans-Hexadec-2-enoyl carnitine 102470.8125 305160.375 495385.9375 445733.4688 136607.7344 278552.9688 391823.7188 392411.6563 396096.7813 553650.4375 126957.4141 329195.7188 418041.5
Adenosylmethionine 962273.1875 1566008 2178155 686414.9375 1083301.875 3100293.25 1274036.875 2684189.75 3147620 1749378.75 1073492 1050502.375 565052.4375
Palmitoylcarnitine 2324942 6321645 9677092 8032782 3257107.5 5424159.5 6326857 8963266 9222503 10800000 3858954 7803446.5 7619682.5
Thr/Trp/Pro 194350.0313 257704.3594 123290.8672 159028.8281 0 0 0 0 0 0 0 0 0
Uridine 5'-diphosphate 353572.9688 505799.125 1196791.25 933284.1875 515816.5 536026.3125 857894.4375 887989.125 762309.0625 644675.9375 415971.9688 577747.625 1035706.188
Cys/Cys/Pro/Ser 538472.0625 252181.9375 497448.0938 424287.125 399590.7813 352646.0313 429437.4688 510960.9375 323593.5 527368.375 645182.1875 205866.625 387465.4063
Thr/Trp/Cys 93158.92188 97446.91406 139020.9063 103233.0156 128804.5547 120035.1797 127975.6016 119222.4375 88610.11719 86582.82813 111386.6797 75580.89844 83403.32813
Gericudranins B 99991.82813 164287.0625 150968.375 231842.4688 71999.77344 157930.7656 295197.5 246076.0625 244556.2031 250184.7188 55126.00391 177141.8594 178492.6875
Heptadecanoyl carnitine 626505.875 769072.75 357393.5938 371473.125 370781.7188 502724.75 365800.9375 441005.9688 501629.6875 609173.25 426180.9375 774836.8125 426857.0938
Ala/Leu/Gly/Arg 118249.6172 207006.7188 185799.6719 100384.2891 241208.5313 259934.9844 98853.51563 102145.9609 94820.10156 79493.5 130769.5391 119655.9609 105488.1406
Ala/Val/Ala/Arg 91197.625 194998.4063 159571.5938 100384.2891 199917.75 259934.9844 98853.51563 58812.73438 76395.97656 79493.5 130769.5391 97580.80469 82285.46094
Asp/Val/Pro/Ser 610944.25 275891.9688 403986.6563 375670.1563 376789.0313 537577.125 0 0 0 421121.0938 660749.6875 259990.25 412683.125
7-chloro-2-(3,4-dimethoxyphenyl)-8-hydroxy-3,5,6-trimethoxy-4H-chromen-4-one 100217.7266 93837.60938 92933.65625 52280.45313 94247 92517.35938 131953.3594 97896.65625 104278.2188 111780.6328 120183.8359 147992.7969 101537.3594
Asn/Thr/Cys/Ser 303327 305484.8125 201143.6719 93737.71094 241742.5625 220638.4375 80756.83594 127681.8984 163800.3906 204337.0156 373506.6875 209005.6719 71314.20313
Linoelaidyl carnitine 226943.2188 1054807.75 1047493.375 559969.75 591173.0625 611594.9375 677958.375 808840.375 1023180.125 904250.9375 252458.2656 606438.5625 905512.5
Thiamine pyrophosphate 232850.4063 122173.1328 128006.2266 72776.28906 67661.875 141166.1094 73866.6875 86250.08594 0 0 310878.375 165177.2188 64141.58984
Phe/Cys/Arg 256115.625 239850.7656 194734.4844 173852.0469 239743.8906 255165.4063 146700.7344 119644.0469 113166.3203 182006.3125 395313.5 310694.4688 105423.1641
Octadecenylcarnitine 2771586 6077107.5 5237059.5 2601901 2995411.5 4379467 3375304.5 4090005.25 5300208.5 5149559.5 1700179.5 4109422.5 4536016
Oleoylcarnitine 3069271.75 7362505.5 11800000 7051370.5 4213399.5 3977396.5 8599704 8650631 12800000 11400000 4344877 9581633 6881025.5
Asp/Cys/Cys/Ser 201213.5156 435298.5 466049.3438 792666.9375 663119.75 462357.5938 965480.875 1034525.75 4008428.25 1262035.875 212649.8281 518779.1563 474079.9375
ADP 2069027.875 2646573 4257664 2899694.25 2635067.75 2959002.5 10100000 8960567 16200000 7891499.5 2345469.25 3761975.25 3072226.75
Stearoylcarnitine 4730648.5 6845905 3570989 3005765.75 2679147.25 2936557.5 2441435.25 2029809.875 3850305.25 4559678 3870313.5 5226172.5 3889949
Cholesteryl acetate 428351.0313 804260.75 660546.25 526246.5625 369718.6875 570669.5 555637.0625 587522.25 374557.6875 484812.5313 469173.0938 480612.7813 574600.3125
Asn/Leu/Pro/Ser 232572.625 292199.1875 309583.2813 230795.5781 127862.1563 50260.15234 0 0 109462.7891 226658.3281 0 203624.7969 97044.66406
cytidine 5'-{[hydroxy(2-hydroxyethyl)phosphonoyl]phosphate} 181887.6875 167758.4219 214548.7188 164252.6406 119275.7344 135816.2031 178893.7188 241609.5781 256674.1094 212934.9219 194243.3438 172771.9219 159064.2813
Halosulfuron-methyl 144239.7969 173701.1875 145709.2813 126142.2109 143472.0313 135689.9219 221017.5625 270956.75 181118.2813 191538.2031 212225.1563 173048.6563 189746.8281
Asn/Leu/Pro/Pro 205371.2188 344930.8438 566060.6875 231346.3125 386390.0625 281142.375 96876.5 109484.3594 179000.9844 452735.7813 349059.5 358677.1875 230501.3125
Guanosine diphosphate 135700.9844 112704.6875 98005.51563 70599.16406 97961.78906 97686.05469 107156.5859 155900.8906 105323.1719 70754.3125 152917.8281 121577.875 75123.35156
Ala/Leu/Lys/Asp 41192.47656 42938.19141 128662.4453 58238.92969 59939.69531 66061.02344 73900 70485.875 30510.75195 28509.01367 44448.98047 55625.67969 57474.06641
CDP-Ethanolamine 738348.0625 310572.9688 459265.625 420516.4063 276000.4375 370304.4375 159562.0313 237712.5313 216681.25 380783.6563 740813.1875 287554.1563 340915.375
coelenterazine v 91951.08594 109633.5156 141514.8594 75286.96094 131000.8438 70144.11719 103369.8516 110309.9766 102530.3984 131834.9063 120415.6094 78461.375 69331.57813
N-Stearoyl tyrosine 0 417384.8438 1335629.375 387850.2188 67170.51563 416469.0313 462565.2188 652363.4375 783618.25 537940.5625 57254.66016 486440.5 406076.5313
4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide 221738.3125 175182.7188 116102.125 117666.8594 180676.7969 76041.86719 137509.5625 190192.2969 126058.5156 130542.6875 309132.2188 199801.5938 163994.9063
sn-glycero-3-phospho-N-(palmitoyl)ethanolamine 1042377.875 860074.3125 1322414.625 2208120.75 559607.625 214421.7813 1676783.75 2443268 1859807.125 1936925.375 1491044.875 1162684.5 2870749.25
Asp/Met/Pro/Pro 45150.25781 36840.86719 72852.17188 57702.27734 69102.44531 39640.27734 184898.5313 192593.9688 222443.0313 147702.3438 70372.66406 37372.3125 74824.30469
Ala/Lys/Lys/Asp 515885.0625 525602.25 557241.1875 477837.3438 519768.2813 360413.8125 0 78036.17969 120790.1875 662626.375 479402.9688 485876.8125 368861.6563
Arg/Asp/Asp/Gly 79534.32813 89923.11719 117041.0703 77792.6875 66471.60156 84852.55469 136052.4844 220476.5313 333737.3438 209112.4844 100007.1406 117406.0391 69807.92188
Asn/Asn/Gln/Ser 75034.88281 121513.1328 146420 99668.72656 76885.14844 72291.07031 186150.5156 213101.8438 173275.8594 148344.3594 96572.8125 109821.7734 89635.17188
LysoPE(18:1) 667752.125 564058.0625 1427150.875 1078372.75 619808.75 796733.8125 1197826.875 1607770.625 1124447.25 1187229 917091.25 798459.8125 1148242.125
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2,3-dihydroxy-2-methyl-1-phenylpropyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid 111279.7422 213686.0781 125644.9453 110649.2734 139992.0469 135198.6719 118946.6953 139673.6875 132466.1875 134552.2344 171921.3594 114076.3594 129875.4844
Asn/Glu/Ile/Pro 90442.51563 112376.6563 278607.0625 169458.4063 128022.3203 171288.0469 194226.875 264402.2813 160621.2188 161484.5 120271.3984 110542.1563 155280.7969
Ala/Ile/Arg/Ile 742749 941111.125 1342007 1355138.375 781705.8125 1081801.75 1028068.25 1310031.125 1270412.25 992579.5 1339088.75 899951.25 910506.75
CMP-N-trimethyl-2-aminoethylphosphonate 1464753.875 2882294.75 7081735 4858327 1841264.875 2162561.5 6348981 8403686 3157794.25 2458972 1946799.75 2597533.25 4360864
Ala/Leu/Trp/Ser 1868453.5 1159139 1716589.25 1528718.875 545641.5 526278.5 0 169942.0781 241924.7188 726689.375 452713.7188 558974.25 411608.0625
sn-glycero-3-phospho-N-(linoleoyl)ethanolamine 309751.875 218192.4063 349281.4063 645966.3125 203003.4219 0 480612.4063 698256.1875 475866.3125 486237.125 453082.8438 339797.9063 858751.875
4-Methoxyglucobrassicin 277990.75 159641.3438 116609.7813 153036.4688 227074.8281 74305.1875 169974.1406 136678.3281 87721.33594 143002.5156 253274.0313 254970.9844 260393.7344
LysoPE(0:0/18:1) 1241318.25 1014521.313 1564263.5 2309005.75 607557.75 363750.2188 1980770.25 2761112.75 2270803.75 1678901.125 1506096.75 1155661.75 2916729.5
PC(15:1) 1644147.5 1360698.375 1620550.25 2485115.5 978787.75 402013.2188 2860451 3782028.5 2177533.25 2354948.25 1620851 1852910.875 3298587
LysoPC(P-16:0) 531687 376970.5625 661890.4375 394009 674759.875 751670.3125 621296.9375 1098520 461325.0938 682947.0625 376563.375 439415.8125 591448.875
Arg/Phe/Cys/Gly 76639.78125 154308.3281 132625.7969 66865.24219 68358.41406 91695.91406 112634.9453 128159 109624.9922 118040.3594 110411.7266 100348.7266 113646.0625
LysoPC(15:0) 787632.4375 926934.3125 1054678.875 822443.1875 529720.75 585386.625 879986.0625 1316391.625 1152582.875 1075653.25 885741.8125 653200.3125 1257336.375
LysoPE(0:0/18:0) 533201 615508.125 723818.625 591118.9375 333433.0938 305368.2813 632404.4375 969410.125 856959.5625 714766.0625 671581.625 701252.3125 850880.0625
1-hexadecyl-sn-glycero-3-phosphocholine 328264.9063 240195.5625 643246.1875 582128.1875 628030.5 774843.4375 627241.25 794720.6875 404002.7188 563277.875 269543.1875 276431.7813 430109.875
1-octyl-2-octyl-sn-glycero-3-phosphocholine 412322.2813 435317.4688 1093413.5 668985.125 482950.4688 676678.4375 1174929 1140652.375 880637.125 820135.3125 483274.3125 507237.3125 730805.9375
Caffeoylferuloylspermidine 250192.7344 154681.5469 150163.7656 154035.7813 0 0 0 0 0 0 0 0 0
Ala/Glu/Glu/His 638338.1875 327861.4688 390555.875 505866.125 306457.2188 213523.6875 245528.3906 231877.1875 380790 689631.125 300694.0313 371758.4688 268704.25
Asp/Cys/Ser/Tyr 31617.02539 17855.35547 53870.71094 38752.78906 72597.59375 29345.64844 90707.33594 126095.0859 151194.0156 83578.1875 28117.0918 29196.86523 46329.75
Glucosylgalactosyl hydroxylysine 40301.875 64557.20313 99358.33594 40518.21484 38009.22656 64803.08203 77959.625 94611.94531 100047.9453 62874.44141 41774.03125 53455.59766 45540.71094
Citicoline 824534.375 501828.625 857786.9375 728847 477010.2188 577039.6875 496651.375 614823.75 312279.5625 448923.1875 855612.6875 443546.625 585635.3125
Asn/Leu/Lys/Asp 78239.86719 126443.3125 89247.89063 62458.81641 38583.16016 46376.875 49451.89453 57127.75781 45013.88281 54088.74609 47091.12891 50027.03125 53409.55469
Asp/Leu/Lys/Asp 136699.1875 91729.17188 195628.1094 135762.875 97975.98438 150540.9844 175978.1406 189232.7188 97174.8125 116094.7813 151047.125 107251.1875 132996.5938
bathophenanthroline sulfonate 97831.96094 109168.2734 165871.3906 117865.0938 90897.61719 108737.7891 59454.37891 131648.2969 75396.57031 75553.30469 119497.8125 94920.53906 113785.2188
PE(19:1/0:0) 136278.4063 214041.625 371580.2813 291378.875 193646.6406 178883.6094 424467.5313 576626.3125 417440.375 413816.3125 180454.3125 229816.0625 337891.5313
PE(P-20:0) 178274.0938 191338.0625 371242.6563 250610.9844 249643.75 226458.875 278625 349935.125 330770.625 346363.9375 209118.2344 100962.3125 308711.4375
2-Palmitoylglycerophosphocholine 4071774.5 6873145.5 9224730 6540410 6655973 6403498 8423805 12500000 7378257.5 8114064.5 4172328.25 6394772.5 7512503.5
PE(19:0) 5676106.5 8247748.5 17200000 11100000 7670736.5 6924935 17000000 23300000 16900000 14200000 8205772 9701279 13300000
2'-Deoxy-5-hydroxymethylcytidine-5'-triphosphate 246002.6719 278317.75 357309.3125 292852.6563 221267.4375 265027.7188 126138.1797 249010.0781 174651.2813 145212.5313 265628.3125 251501.2188 248315.5
Kaempferol 3-sulfate-7-alpha-arabinopyranoside 265339.375 265360.4688 342301.3125 246621.625 246442.1563 296307.8125 446422.1563 514205.2188 487287.3125 366421.9688 270363.6563 293606.3438 247155.9219
Ala/Met/Asp/Tyr 8141077.5 8940403 7222708.5 6764953 7148756.5 7887826 8206173 7688299 8343487 7692010.5 8305512 8031135.5 7578255.5
Cys/Leu/Cys/Tyr 904844 1003053 863736.5 734958.4375 695590 900567.875 885211.0625 870468.25 846437.6875 693058.875 852349.8125 861864.6875 914731.1875
Glu/Glu/Lys/Pro 109219.8047 134768.6094 100446.2266 87280.45313 50126.6875 29206.18945 12140.41602 21193.85742 40984.69141 49312.91797 28952.89453 46979.66797 37309.04688
LysoPE(0:0/20:4) 1056530.625 1057829.125 1483082.25 1473697.625 900075.5 482540.1563 2101602 3089797.5 1804826.5 2491155.75 1234237.125 1294256.75 1840559.875
Adenosine triphosphate 985851.9375 1353840.625 3955246.75 1664128.375 1091357.125 2018024.25 5151837 10100000 9654868 4161988.75 1334802.5 1416942.875 1653375
LysoPC(P-18:0) 205609.5313 152698.7813 450461.7813 333104.75 281762 264473.1875 426303.0625 531251.75 377811.5938 329586.0313 236852.0625 265828.5313 375091.5
LysoPC(17:0) 700773.6875 1014265 802936.9375 574698 835456.3125 638106.1875 657462.375 1027102.063 481366.7813 701489 701798.5625 801793.5625 675525.125
PC methyl(16:0) 748219.4375 1124585.25 1271956.875 865542.4375 710338.25 637807.125 852183.8125 1516897.75 996744.3125 1126184.75 1099746.125 1344417.875 811269
LysoPC(O-18:0) 259513.7969 241691.7031 678475.75 514644.6875 316260.0938 250800.6719 402616.6875 531407.5625 448335.3438 457458.2188 276645.9063 239468.3281 429069.75
Ala/Cys/Cys/Asn/Thr 59781.10547 65955.71875 101434.8438 61420.08203 55705.95313 56934.53125 68741.22656 107343.8359 59459.57422 63769.12891 69387.64844 65466.82031 55938.66406
6-{4-[-3-[(3-carboxy-5,6-dihydroxycyclohex-3-en-1-yl)oxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 48053.14844 164406.875 105453.1328 126288.1797 262731.8125 122389.8125 310474.4063 297229.3438 567964.9375 537698 57414.60156 399026.4688 192797.2188
Asp/Phe/Pro/His 155595.9375 145223.9375 148868.1094 101553.6172 0 0 0 0 0 0 0 0 0
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-oxobutyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid 1606932.5 1141950.125 1540817.5 1726908 2365907.25 1528589.125 2200986 2306807.5 2965280.5 2887586.75 1754522.5 1138257.125 1419951.5
LysoPC(18:3) 307801.625 298121.9375 424133.25 420752.9375 310964.875 207343.4063 487344.4375 574666.0625 605651.75 556519.5625 374691.1875 350601.0313 451175.1563
LysoPC(18:2) 968366.8125 1106486.625 1860448.125 2066591.375 936462.3125 467006.5625 2335171 4375536.5 2943092.75 2935540.75 1374779.5 1488422.875 2482295.25
Ala/Met/Trp/Asp 65885.63281 68008.24219 110120.1719 77117.5 63147.48047 57588.02734 108300.375 140793.0313 61205.02344 52495.86328 58446.61328 58784.71484 71225.64063
2-Oleoylglycerophosphocholine 1603267.25 1521409.5 2553074.25 2219343.75 1628936.375 1493853.875 2847419.75 4082959.5 2352836.25 3037119.25 1145187.125 1530459.5 2657736.75
LysoPC(18:1) 2095578.75 2311956.5 5227157 4669646 3110244 2034967.25 4657531 7526297 5897614 4803048 2725377.75 2859693 5794870.5
2-acetyl-1-alkyl-sn-glycero-3-phosphocholine 6531005.5 11200000 9411116 6208073.5 7325477 6545417 8017404.5 10800000 6573275 8301608.5 5902749 9000765 7396353
LysoPC(18:0) 8708742 13600000 14600000 11600000 10300000 7320927 12300000 17500000 16200000 10600000 13200000 15600000 11200000
LysoPE(0:0/22:6) 318493.625 326051.375 307277.0625 404389.5 200184.4844 148038.125 518624.7813 715062.125 572915.3125 483264.5938 437093.75 346545.625 467890.75
Cys/Cys/Asn/Ser/Thr 41201.76563 45114.47266 90938.4375 72240.88281 51051.89453 42818.57813 76620.28125 111514.7188 46050.05078 49335.23828 44994.64453 57528.37109 52218.46875
LysoPE(0:0/22:5) 201599.625 187064.9219 353539.0625 269191.2813 164776.2969 158524.0469 388601.0313 685731.9375 540236.875 441754.2813 242384.1563 211795.0469 443393.8125
Ala/Glu/Ile/Pro/Thr 452707.1563 147394.5469 277264.7813 465322.9688 161792.0781 230900.5 222352.7813 342934 290228.6563 402094.25 961645.9375 348994 493985.75
LysoPE(0:0/22:4) 151731.4219 188072.8281 400509.625 335135.3438 90504.24219 150504.0781 422194.125 671719.25 514932.0313 430094.4688 231928.9375 197185.4063 388202.2188
Ala/Asp/Asp/Asn/Pro 139294.9531 133214.0781 232332.2031 203759.9531 224844.9688 141596.7188 174819.2969 211197.8906 216602.2969 235150.3906 139383.3438 114467.9844 220341.875
Asp/Asp/Asp/Gly/Asn 45591.375 77489.36719 37439.61328 37399.37891 49413.30469 52023.94922 100909.7422 50947.80859 84647.20313 99785.78906 48783.60156 79028.85156 52261.38281
Cys/Asp/Asp/Pro/Ser 11200000 12200000 21000000 11800000 8287671 4136393 15000000 38000000 14300000 26800000 12000000 12600000 25800000
1,4-beta-D-Glucan 5436492 6259658.5 10400000 5715658 4561468.5 1992354.5 7316321.5 19400000 7544918 13600000 6513525 6268938 12700000
CDP-ribitol 58111.04688 64909.375 76876.08594 55286.45313 31496.94336 36151.57422 67406.4375 76336.15625 127741.1563 113856.8516 76714.07031 70215.52344 52466.23047
N-(eicosanoyl)-tetradecasphing-4-enine 969191.625 1106736.875 698911.375 639044.9375 664486.1875 662231.3125 772636.3125 324883.7188 416113.125 715848.1875 1507304.75 1057887.25 626284.3125
N,N'-Bis(g-glutamyl)-3,3'-(1,2-propylenedithio)dialanine 156143.5313 201140.7656 310102.6563 152423.9375 106534.5781 0 188785.4688 458792 217534.1875 431441.5938 189039.7344 210538.2969 294576.3125
1-(eicosatetraenoyl)-sn-glycero-3-phosphoserine 241007.4688 132013.1406 190881.3594 343177.6563 123260.6406 0 403385.5313 456587.4688 370131.0938 416802.2813 252061.5 270460.4688 475628.7813
LysoPC(20:3) 273998.5313 352596.7188 580950.4375 500033.7813 360076.8438 248124.8281 625460.75 808237.1875 746719.4375 568393.0625 346301 418036.0625 609202.875
Cys/Cys/Asp/Asn/Pro 116377.625 123214.5 111119.2344 90126.59375 115134.2813 114374.3906 227117.4688 185787.8281 194308.5156 165366.6406 166231.75 141782 97851.38281
LysoPC(20:0/0:0) 178761.2188 228074.2813 433879.5938 426516.3125 334489.2188 278688.7813 417408.5625 535261.375 386565.0313 372632.75 239757.125 223217.0313 410679
Cys/Lys/Thr/Thr/Thr 216984.4531 215531.0625 163054.9688 191609.5313 0 0 0 0 0 0 0 0 0
Deoxyrubroskyrin 412426.75 348416.3125 459863 502822.25 358231.6875 462857.9375 342990.0313 371119.375 393661.8438 401577.0938 434260.625 463818.7188 440539.2813
Cys/Cys/Asn/Gln/Thr 74782.38281 84106.85156 77105.17969 73666.57031 80791.14844 92003.51563 110071.3359 113607.2734 230339.0313 200069.4688 100597.8438 88161.28125 55363.77734
GDP-3,6-dideoxy-D-galactose 1323641.25 1029120.5 1178630.125 541939.5625 1046255.563 69991.39844 912942.4375 1304411.5 1395776.625 2442834.75 1242297.625 1597744.125 250046.0313
Montecristin 222974.6719 185756.3594 161233.125 150893.0313 197004.2969 231116.8438 77743.35156 94209.375 100938.1953 123835.6484 275892.125 163725.9063 138894.625
dTDP-2,3,6-trideoxy-3-C-methyl-3-nitro--L-arabino-hexopyranose 125167.1406 59428.73438 134065.6563 149034.2344 97728.92969 107716.4688 74612.41406 111295.4766 114908.8047 107202.8828 91954.61719 114512.2188 117802.3125
Lys/Met/Thr/Thr/Thr 100129.2109 60751.59766 150631.9688 93987.02344 0 0 0 0 0 0 0 0 0
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(3,5-dihydroxyphenyl)-2-hydroxy-2-(3-hydroxy-4-methoxyphenyl)ethyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid 32899.69141 57050.15625 67856.67188 47022.21875 46374.99609 73710.08594 123103.1016 133984.6719 114930.375 105633.3828 67405.5 49074.21094 78398.39063
ADP-Mannose 314666.4688 209976.9375 208254.2344 145296.6094 135794.3906 115945.0938 221038.0469 183201.9375 142148.625 125406.3828 352565.7188 278945.125 173009.0781
IDP-D-mannose 179649.8438 92777.25 255177.1094 310563.25 230912.25 200101.2188 141921.3125 177434.7656 192437.875 205830.3594 128914.4375 266834.8438 232888.6719
His/Asn/Arg/Ser/Ser 159761.0625 160165.4375 116168.3516 119821.4219 111855.2813 102008.8828 100226.7969 120182.2969 80464.5625 96119.49219 67778.94531 82882.28125 67311.99219
1-(hexadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol 429092.5 289879.625 282339.6563 290241.3125 382468.25 418493.1875 149704.4688 150646.5 172495.7344 277860.125 602918.3125 299543.625 301245.5
Gallagic acid 102788.5547 111160.5859 252855.25 235754.7656 126913.9844 122756.3281 149184.5156 158185.3125 169971.2188 151533.3125 94272.17969 132641.0625 219018.8125
Guanosine diphosphate mannose 166431.25 236403.5 647234 412014.625 635124.3125 709081.6875 663134.9375 1013841.938 639163.8125 406848.6563 182136.3906 299732.8125 409431.25
Epigallocatechin 3,5-di-gallate 237015.6094 149165.3125 163327.7344 189931.9375 146449.2969 169268.4688 237381.625 313007.7188 400348.1875 259256 250399.1094 168600.5625 229205.7188
Oxidized glutathione 15000000 16800000 33400000 15100000 25000000 22600000 52900000 78300000 76200000 36700000 14500000 18600000 17800000
7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-5-[1- -D- ribofuranosyl 5-phosphate]-D-ribitol 209935.6719 214205.0156 160237.2188 109077.5391 247278.2969 287016.0625 102504.875 103778.4141 125610.9453 166883.4688 341909.1563 233569.6094 129564.6563
Cys/Cys/Asp/Phe/Lys 277284.25 268984.1875 131596.7344 272013.9688 351266.9063 227290.625 433962.9063 424886.9375 414338.0625 323294.9063 360361.1563 335587.4375 375292.3125
Cer(d18:1/22:1) 477695.1563 512666.4063 386080.75 255415.2969 420765.0313 341517.5313 534334.75 315283.9375 307355.9375 359834.3438 558526.25 385602.625 308083.25
2'-phospho-cyclic ADP-ribose 95396.35938 44995.43359 66356.78906 172951.8438 182844.2969 37470.56641 255682.5156 114677.7344 166387.2656 410247.2188 130147.0625 61359.25 134259.8125
Cys/Phe/Pro/Arg/Thr 518505 397420.625 644189.25 447888.4375 522044.5938 520345.375 1078598.875 1590196 1019662.25 734001.625 350271.2813 527961.25 474437.3438
Cys/Cys/Met/Asn/Arg 323830.9063 251406.0313 283369.8125 301387.6563 397058.5313 334584.7813 318433.4063 284318.1875 261893.7344 319293.0625 266499.0313 253982.3125 236519.75
Kaempferide 5-glucoside-7-glucuronide 316114.375 441213.8125 297459.375 389582.5938 326665.375 455108.2188 529012.125 297230.1563 278078.5 414437.0938 345462.0313 427745.5625 376565.5625
Cer(d18:1/24:1) 2465014.25 2981524.75 1773252.375 2728066.5 2276050.25 1488962.75 1293679.5 369263.9063 561052.5 1318192 3338664.25 2883751.5 3206672
Phe/Ile/Lys/Lys/Lys 448173.5625 442460 370935.875 280843.0938 317443.5938 271912.8438 316400.7188 311790.25 270769.0313 278896.4063 527519.75 459886.25 312251.4688
NAD 19400000 15000000 29000000 18000000 22000000 20500000 12700000 21600000 20500000 18000000 20600000 14800000 17100000
N-(heneicosanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine 3421597 4010438 2816212 1820952.375 4198742.5 4470431 4064843.75 4039094.75 4225866.5 4082571.5 3406657.25 3161970.25 2126023.5
SM(d18:1/14:0) 3444811 3547224 3159599.25 2765230.5 4111727.75 3870529 6133055.5 7805927.5 5933945 5093818 4255022.5 4785632 2887665.75
N-(docosanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine 2725758.25 2718985 2352176.25 1455066.625 3143648.75 2547247.5 2383631.5 1924048.875 2140597.25 2368701.75 3056644.25 1895025 1883747.75
PC(14:1/15:0) 1512461.125 1198920.625 622994.6875 777912.0625 1282612.375 889389.1875 519482.125 401004.9375 293564.6563 601317.9375 1385409.25 1070904 781082.875
Cys/Asp/His/Met/Trp 85510.42188 175169.4844 311753.4688 180326.375 132365.8438 180367.0625 156783.75 190316.25 119484.3516 207422.1719 126668.4766 137147.4063 248496.4531
PC(17:0/12:0) 1764862.125 1408590 966955.25 1338745.125 1645665.875 1045939.125 642544.0625 446992.0313 374738.4688 641748.125 1791966.25 1210138.25 1354805.125
N-(tricosanoyl)-tetradecasphingadienine-1-phosphoethanolamine 2655655.5 3358213.25 2715207 1723883 2977979.5 3203672 3303857.75 2889666.5 2143243.5 2280108.75 2672265.25 2000545.5 2358246.25
PE(16:0/P-18:1) 757517.0625 882757.6875 892134.4375 815846.5625 618009.25 608735.5 850979 759569.25 632900.1875 645645.0625 892558.1875 856642.875 891106.5
SM(d18:1/16:0) 29200000 36000000 34600000 21500000 29000000 29000000 32100000 22200000 21000000 27600000 35700000 22900000 33100000
N-(tricosanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine 29500000 32400000 34300000 37000000 24500000 22900000 33600000 44500000 34200000 31300000 33100000 36000000 37600000
PC(14:0/16:0) 1528096.625 1433283.125 886190.6875 742344.25 2438242.25 2247286.25 920420.6875 1303580.375 1907520.125 1805017.125 2190466 1365152.375 955186.1875
PE(14:0/20:3) 1172237.875 1052485.625 530849.8125 710946.4375 769740.8125 602521.4375 524883.75 238552.4844 237480.6563 390691.9063 1207746.875 887610.9375 674125.8125
Asn/Gln/Gln/Tyr/Tyr 1369137.75 1049840.75 1054522.375 1313108.625 2182818.75 1019933.438 2746764.25 2730557.25 10400000 5353294.5 2041405.25 638796.3125 955161.6875
SM C16:1 143716.5156 113166.6328 80757.57031 51463.53906 144040.3281 130105.9063 109034.1875 84755.94531 95690.4375 97384.89063 155395.4219 67794.84375 127287.7266
Cys/Glu/Phe/Arg/Tyr 2440129.75 1821476.625 2962754.5 2604076.75 2871809 2273565 4280501 4752332 8333849 5732418 3023468.25 1688981 2185280.25
N-(tetracosanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine 1203900.25 931893.125 1007131.313 804851.0625 977592.0625 729085.25 1065077.875 1383227.25 912597.3125 938330.3125 1195472.5 1134168.5 959411.375
PE(14:0/20:1) 4269940 4104476.75 4420918.5 5155848 4863279 4173116.25 4581588 3904525 3508354 3884004.25 4905055 4161627 5391064
PC(13:0/18:1) 1600348.375 1596617.25 2053630.125 1723746.75 1893798.75 1611303 1617206.875 1469099.125 1063975 1338905.5 1722688.875 1229706.25 2021495.125
PE(18:3/P-18:1) 2799774 2903466.75 3161373.25 2413437.25 2515153.75 2800964.5 3230747 2964521.5 2257141.25 2365156.5 2998853.75 2774281.75 2684379.75
Asp/His/His/Met/Trp 71591.92188 97926.70313 121389.9688 80418.03125 63466.25 75369.34375 89878.91406 118512.4297 212343.125 238682.5313 89795.47656 67687.20313 73587.75
PE(18:1/P-18:1) 882558.5 758471.25 939624.3125 532142.9375 721300.125 538233.5 892375.6875 631693.5 513363.5625 619047.5625 1006685.313 766448.9375 998767.25
SM(d18:1/18:1) 1324519.25 1639605.625 1416921 852177.0625 1386871.5 1545632.75 1561223.5 1236366.25 755280.4375 1020938.063 1534764.25 1044873.188 1221432.875
SM(d18:2/18:0) 2733876.75 3140879.75 3279038.25 2774252.5 1903339.25 1917147.75 2944737.5 4263189 2351904 2119646.25 3724838.5 2890775.5 2318821.75
SM(d18:1/18:0) 3799392.5 4268940.5 3866751.25 2521631 3429749 3567419.5 3984324.25 2214681.75 1733195.75 2465389.5 5227418.5 2864290 4056162.75
SM(d16:1/20:0) 4265682.5 4463109.5 4461814 4519164 2754001.25 2349026 4474952 5514975.5 3556904 3362845.5 5454052 4749254.5 4480345.5
PC(12:0/20:1) 4805834.5 4756830 4256331.5 3003886.25 5381021.5 6056545 3374954.5 4041346.25 4290002 4537915 6219912.5 4301185 3115064.25
PC(16:0/16:0) 3636606.5 3200100.25 4051591.25 5946536 3074935.5 2782823.5 1656528.125 2102500.5 2385869.75 3905474.75 4754594 3088438 3203049.5
PE(15:0/20:0) 2279952.25 1976339.75 1558349.75 1348841.25 2686095.25 1974216.5 1442604.875 1120762.875 1250967.5 1808110.125 2180911.25 1256245 1653519.5
Phe/Arg/Arg/Arg/Thr 111879.0234 90677.98438 74647.54688 116792.5938 107904.7031 83765.57031 27799.67773 33580.71875 0 0 156057.2188 138357.3125 119741.3594
Cys/Gly/Trp/Trp/Trp 8467092 9040963 8589119 7931589 2956547.25 1871547.75 4766429.5 5090384 9185035 7004847.5 2465014.25 1096303 8574803
PE(16:1/20:3) 1228295.125 1348269.875 1625576.375 1136846 1190907 1120868.25 1215480.75 1163914.375 966201.9375 1253684.875 1203837.75 1319719.125 1388508.875
PC(15:0/18:4) 4709975 5256753 6535771 5665034.5 4954018 5264933.5 5331089.5 5308379 4881034.5 5160387.5 4825925.5 4783191.5 5781350.5
NADP 762151.8125 672696.625 865538.4375 779709.125 709864.3125 723672.8125 1436303.875 1607335.75 1881675.75 1415518 825634.3125 728251.3125 788600.4375
N-(hexacosanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine 175909.5313 175881.4844 134465.9219 93159.20313 151730.4844 205037.7344 181111.75 112508.7344 79627.38281 120802.625 213650.75 120180.4688 116714.875
Cys/Asp/His/Trp/Trp 632015.25 382939.9375 670754.0625 627117.5625 782136 669285.375 484045.0313 657942.4375 663569.5 575676.0625 708914.375 419813.875 550622.5
PE(P-18:1/20:5) 1815432.875 1963564 1185682.625 991270.75 1470299.5 1530649.125 1537968.75 1475678.5 1081245.375 1315109.75 1865910.625 1793936 1168845.625
PE(14:0/22:0) 1010593.5 748217.3125 670251.6875 541798.75 988881.9375 405800.3438 623641.0625 509405.6875 712625.5625 1087938.875 1283700.75 650340.75 755884.4375
PE(20:4/P-18:1) 3966256 4864580.5 4826219 3995734.5 3805923.5 4392355 4481074.5 4119335 3300679 4618041.5 4216212 4292963.5 3960983
PE(O-18:1/20:4) 5049003.5 6388372.5 7925902.5 5812001 6276844 6086448.5 7202399 5703259.5 6286889 6864633 6496801.5 6032914.5 7165988
PE(P-18:0/20:3) 896525.75 1176716.75 1694178.5 1418246.875 1531470.75 1174438.375 1395213.5 959507.3125 1169563.5 1346598.875 1218939.625 1290209.875 1576354.875
SM(d18:1/20:1) 349221.7813 393048.25 385701.875 266879.6563 467190.9688 449133.0938 476324.5 366672.0938 242885.9375 341281.7188 329304.1875 249304.3281 356237.3125
PE(15:0/22:2) 8021635 10100000 57500000 14000000 52800000 48600000 60400000 67000000 61200000 64200000 54700000 49300000 48100000
PC(14:0/20:2) 4649317.5 5580645.5 3770003.25 3131106.25 7502189 7162030.5 5397508 5808221 4670883 5239523.5 3523356.25 3502535 3522545.75
SM(d16:1/22:0) 749612.6875 941640.3125 704358.0625 462147.7188 834032.6875 973260.3125 837782.625 392038.1875 402989.375 691457.5625 906538.1875 564770.4375 620688.5
PE(37:1) 63800000 63700000 89900000 73300000 74800000 69900000 72800000 85200000 69100000 77400000 83400000 59800000 79200000
PC(14:0/20:1) 12500000 15500000 37200000 17200000 16800000 19300000 18900000 13400000 13500000 17900000 10900000 29300000 9999188
PE(15:0/22:1) 5793470.5 8488425 7120887.5 5118012.5 14100000 12100000 5895253 6811053 3759038.5 8840772 3769454.5 4574408.5 5512031.5
PE(22:1/15:0) 8497787 10700000 10500000 6628056 13000000 13800000 9772081 11500000 9038573 10000000 9957595 7364507.5 9687775
Ile/Arg/Arg/Arg/Tyr 176569.4531 142418.9063 109152.7891 208487.7656 160826.7813 109621.3047 84847.40625 61402.43359 52733.625 124622.2891 182611.6875 212628.1719 211547.1563
PC(35:6) 3105933.5 3340781 3184107.25 2435834.75 2487554.5 2837462.5 3284548.75 3027328.25 2447584.25 2968936 3323970.25 3111742.75 2464315.25
PS(16:0/18:0) 801509 864121.375 479771.2188 756132.6875 755702.875 702666.5 475219.8438 351925.1563 535314.375 767952.9375 962812.6875 742382.875 889349.25
SM(d17:1/22:0) 140715.1094 169625.4531 123742.6797 85647.57813 275905.4688 256411.2656 162005.7344 72583.10156 98631.28125 187465.0313 168274.5938 119346.4766 107562.5156
PE(16:0/22:1) 2193534.25 1145153.75 1954235.75 1459848.875 2161485 2274499.25 1782221.875 1841666.25 2271262 2033590.125 2690558.75 1581215.25 2077114.75
PE(P-40:5) 1922514 2329719 2774075.75 2196852.75 2620528 2262853.25 2707108 1993884.375 2260506.75 3199103.25 2558384 2291472.5 2714853.5
PC(14:0/22:4) 16900000 24200000 28800000 21300000 16400000 17000000 36800000 35400000 16800000 19500000 21800000 21500000 20600000
SM(d18:2/22:1) 122058.6797 124221.7656 77246.83594 46834.00391 118074.1094 130661.6328 104486.1094 87197.89063 56521.67578 76216.07031 119928.0859 69531.23438 59369.90234
PC(14:1/22:2) 1161124.875 1863238 1304601.5 921240.875 2511393 2356896.75 1280343.75 1310202.375 979107.375 1226265.5 1012398.813 868147.5625 1107069.125
PE(39:3) 1618228.375 2042992.25 1304601.5 921240.875 2511393 2441959.75 1787694.5 2029127.375 1436475 1972310.75 1501278 1235334.375 1561300.75
SM(d18:2/22:0) 1102474.75 1213157.25 930839.125 591199.8125 1347495 1467744.625 1355886.5 933264.5625 763799.375 1263531.375 1095125.625 798543.3125 782293.625
PE(39:2) 6808646.5 4585252 17800000 5404645 7755317.5 6782821.5 12300000 6119571.5 7117147.5 6704570.5 11200000 5205136 13400000
PC(18:1/18:1) 21000000 22100000 32900000 26100000 29600000 27900000 28000000 30900000 24900000 32400000 28200000 20800000 26700000
SM(d16:1/24:0) 3252250.25 3940149.75 2338542.75 2294075.75 3704187.25 3541615.25 2863005 676522.875 1208140.375 2781289.25 3609811 2378312.25 3146566.75
SM(d18:0/22:1) 2749877.5 2832496 2317898.25 2571041.25 3416423 2527528 3053191 1619204.875 1971410.25 3388117 3728522 3240324.75 3371033.25
PC(P-16:0/22:4) 1035027.25 1411475.5 1520181.75 954397.3125 1111031.625 1120676.625 1440926.625 1707103 992852.8125 1449452.875 1134981.5 1317809.25 1072935.75
SM(d17:1/24:1) 642719.5625 640301.1875 656183.125 681912.3125 915964.875 734380.25 817442.6875 1044994.375 979904.375 997635.375 727149.125 667000.125 626894.8125
PC(16:0/22:6) 5987816 7731728 7024231 4352602 7344823.5 9260994 10700000 10500000 6113622.5 7111731 8681504 7668613 4910081.5
PC(16:0/22:5) 6736982.5 7664319 9504447 6837608.5 9852282 11000000 10100000 10200000 6550804.5 9254931 10200000 6985520 7796790.5
PI(16:0/16:1) 281631.9063 286942.9375 220473.1094 236310.8906 310193.5 305462.3125 276772.125 306804.2188 214684.3438 268195.5625 333727.2188 268992.1563 248203.5781
PE(41:4) 1927546.875 2770455.5 3457425.75 2001470 2107749.75 2094525.5 4207654.5 3119269.75 1371303.25 1899972 2332464.25 2451718.25 2666712.75
PC(16:0/22:4) 10600000 11300000 16900000 11800000 11100000 11600000 20700000 18200000 9267649 11200000 15600000 11800000 14300000
SM(d42:3) 1664879 1794143.875 1521100.125 1142781.25 1461704.625 1515206.5 1572676.25 1003615.063 864827.9375 1390993.25 1521014.75 1120582.875 1506237
SM(d18:2/24:0) 9408213 10700000 11100000 8487612 7943793 8002542 9193433 4159587.5 4801537 8941039 9902691 7104366 11800000
SM(d18:1/24:0) 6540765.5 6991355.5 4095988.75 5914421.5 4896794 3930566.75 3814121 992828.1875 1431258.625 4074708.75 6613050 4844013.5 7549181
SM(d18:2/25:0) 162525.3281 194711.7188 175696.2969 149557.7969 186363.8438 181096.8125 188534.6094 76577.58594 94931.33594 188410.0313 219539.8906 138815.6406 190169.0625
N-(pentacosanoyl)-sphing-4-enine-1-phosphocholine 148939.4375 151967.8906 103425.4297 131485.3438 155792.3594 325638.0313 136524.7656 31306.98633 50887.73828 158304.3594 191413.0781 119271.7734 160081.6563
Co-[-(2-methyladenin-9-yl)]-Co-adenosylcobamide 5'-phosphate 420857.4375 406569.375 451340.3125 321262.875 385239.25 418276.6563 470453.25 716688.4375 614343.875 456049.625 316148.8125 327495.375 278822.2188
PC(18:1/22:6) 489566.6875 627875.9375 753569.5 457843.25 559752.625 801012.4375 817224.625 703403.25 470616.4375 700753.375 520316.0625 600287.25 433460.5313
PC(18:0/22:6) 2911815.25 2973741.25 2630913.25 1900981.625 3642691 3962384.5 3468923.25 3046981.75 1594008.5 2350123.5 4040024 2876000.25 1875323.875
PC(18:0/22:5) 1995197 1587916.875 1802511.875 1431679.125 2305759 2419066 1513234.875 1642675.75 997197.3125 1568760 2735285.25 1175787.5 1902345.5
PE(43:4) 410514.5625 481526.6563 683093.75 476516.3438 557121.75 538477.1875 483002.5625 474741.625 413798.6875 518164.5938 654564.25 399735.875 570580.6875
SM(d18:1/26:0) 216834.8125 252425.1719 165820.75 247732.0156 263540.9375 155611.5938 136154.75 36810.79297 52442.15625 184299.3438 304076.4063 210667.3594 358483.1563
PS(20:4/22:6) 437065.5938 562924.5625 477924.2813 383465.7188 325575.0625 471145.2188 637635.6875 528314.625 350673.375 570470.75 517168.2813 424998.6563 316680.0938
Galabiosylceramide (d18:1/16:0) 311936.4688 677010.5625 407377.1563 416622.9375 199667.0938 347750.5938 448605.125 202447.2813 384683.4063 613565.4375 279332.8438 377214.875 427767.1875
1,3-alpha-D-Mannosyl-(1,2-N-acetyl-alpha-D-glucosaminyl)-1,2-alpha- D-mannosyl-1,2-alpha-D-mannosyl-D-mannose 42097.46094 47095.27344 69524.25781 41884.16016 45930.94141 59233.12891 66167.73438 84134.0625 135976.0625 131226.0156 42635.31641 43357.98438 33399.79688
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name retention time mass KEGGid HMDBID Lmid InchiKEY
4-Hydroxy-2-butynal 13.70880316 84.02124826 C02648 0 0 QAPQYLWHUDXNHY-UHFFFAOYSA-N
3-Butynoate 11.0292024 84.0213439 C06144 0 0 KKAHGSQLSTUDAV-UHFFFAOYSA-N
2-Aminoacrylic acid 14.81962534 87.03211097 C02218 HMDB03609_HMDB0003609 0 UQBOJOOOTLPNST-UHFFFAOYSA-N
4-Aminobutyraldehyde 10.3359261 87.06849973 C02903_C00555 HMDB01080_HMDB0001080 0 DZQLQEYLEYWJIB-UHFFFAOYSA-N
Alanine 14.69460336 89.04777345 C00133_C00041 HMDB00161_HMDB0001310_HMDB0062251_HMDB0000161_HMDB01310 0 QNAYBMKLOCPYGJ-REOHCLBHSA-N
2,4-pentadienoic acid 13.92909437 98.03682458 0 0 LMFA01030099_LMFA01031018 SDVVLIIVFBKBMG-UHFFFAOYSA-N
xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole 10.35893392 98.08460821 0 HMDB0037787 0 DIHAURBCYGTGCV-UHFFFAOYSA-N
Dimethylglycine 13.93943526 103.0633945 C01026 HMDB00092_HMDB0000092 0 FFDGPVCHZBVARC-UHFFFAOYSA-N
gamma-Aminobutyric acid 15.26982661 103.0634085 C00334 HMDB00112_HMDB0000112 LMFA01100039 BTCSSZJGUNDROE-UHFFFAOYSA-N
Choline 20.21218845 103.0997929 C00114 HMDB00097_HMDB0000097 0 OEYIOHPDSNJKLS-UHFFFAOYSA-N
Serine 15.65441573 105.0426594 C00716_C00740_C00065 HMDB0000187_HMDB0062263_HMDB03406_HMDB0003406_HMDB00187 LMFA01100045 MTCFGRXMJLQNBG-REOHCLBHSA-N
Diethanolamine 14.72358774 105.0790005 C06772 HMDB0004437_HMDB04437 0 ZBCBWPMODOFKDW-UHFFFAOYSA-N
Selenium Sulfide 27.86927255 111.8884299 0 HMDB0015106 0 VIDTVPHHDGRGAF-UHFFFAOYSA-N
Proline 12.77393817 115.0633372 C00148_C00763 HMDB0003411_HMDB0000162_HMDB00162_HMDB03411 0 ONIBWKKTOPOVIA-BYPYZUCNSA-N
Indole 8.770791072 117.0577746 C00463 HMDB00738_HMDB0000738 0 SIKJAQJRHWYJAI-UHFFFAOYSA-N
Benzeneacetonitrile 11.6062569 117.0578616 C16074 HMDB0034171 0 SUSQOBVLVYHIEX-UHFFFAOYSA-N
5-Aminopentanoic acid 11.32165868 117.078995 C00431 HMDB03355_HMDB0003355 LMFA01100040 JJMDCOVWQOJGCB-UHFFFAOYSA-N
Valine 12.4793565 117.0789989 C16436_C00183_C06417 HMDB0000883_HMDB00883 LMFA01100046 KZSNJWFQEVHDMF-BYPYZUCNSA-N
Threonine 14.39229784 119.0582549 C05519_C00820_C12317_C00188 HMDB00167_HMDB04041_HMDB0000167_HMDB0004041 0 AYFVYJQAPQTCCC-GBXIJSLDSA-N
Niacinamide 7.86431716 122.0479965 C00153 HMDB0001406_HMDB01406 0 DFPAKSUCGFBDDF-UHFFFAOYSA-N
Aminohydroquinone 12.18659983 125.0476715 C14604 0 0 SBXKRBZKPQBLOD-UHFFFAOYSA-N
2-oxohexa-4,5-cyclopropyl-5-enoate 14.79076175 126.031646 0 0 0 IZYQYTLECIJWMX-UHFFFAOYSA-N
Triacetate lactone 16.46145272 126.031666 C02752 0 0 OOKCZXGEYPSNIM-UHFFFAOYSA-N
indole-3-carbinonium ion 8.804155895 129.0577343 0 0 0 NSQIQDGIPQVASR-UHFFFAOYSA-N
N4-Acetylaminobutanal 7.867891572 129.0789286 C05936 HMDB0004226_HMDB04226 0 DDSLGZOYEPKPSJ-UHFFFAOYSA-N
Pipecolic acid 12.43325389 129.0789569 C00408 HMDB0062767_HMDB0000070_HMDB0000716_HMDB00716_HMDB0005960_HMDB05960 0 HXEACLLIILLPRG-UHFFFAOYSA-N
N-Acetylputrescine 19.09622953 130.1106291 C02714 HMDB0002064_HMDB0060268_HMDB02064 0 KLZGKIDSEJWEDW-UHFFFAOYSA-N
N-Acetyl-beta-alanine 14.32778166 131.0582927 C01073 HMDB0061880 0 LJLLAWRMBZNPMO-UHFFFAOYSA-N
Creatine 14.59756327 131.0693734 C00300 HMDB0000064_HMDB00064 0 CVSVTCORWBXHQV-UHFFFAOYSA-N
Isoleucine 11.31544394 131.0945784 C06418_C00407 HMDB0000557_HMDB00557_HMDB0000172_HMDB00172_HMDB0033923 LMFA01100047 AGPKZVBTJJNPAG-WHFBIAKZSA-N
Leucine 10.89089994 131.0945821 C01570_C00123_C16439 HMDB0062203_HMDB0013773_HMDB00687_HMDB0000687 LMFA01100048 ROHFNLRQFUQHCH-YFKPBYRVSA-N
Asparagine 15.16055335 132.0534528 C01905_C00152 HMDB0033780_HMDB00168_HMDB0000168 0 DCXYFEDJOCDNAF-REOHCLBHSA-N
Ornithine 22.07321008 132.0898509 C01602_C00077_C00515 HMDB0003374_HMDB00214_HMDB0000214_HMDB03374 LMFA01100057 AHLPHDHHMVZTML-BYPYZUCNSA-N
3-nitro-2-pentanol 7.866814013 133.0738309 0 0 0 CHOTTWGZEKCPHA-UHFFFAOYSA-N
1-deoxyxylonojirimycin 16.22162656 133.0739142 0 0 0 RMCNETIHECSPMZ-UHFFFAOYSA-N
Adenine 9.678808465 135.0544151 C00147 HMDB0000034_HMDB00034 0 GFFGJBXGBJISGV-UHFFFAOYSA-N
Hypoxanthine 10.18234316 136.0384018 C00262 HMDB00157_HMDB0000157 0 FDGQSTZJBFJUBT-UHFFFAOYSA-N
2-Propanoylthiazole 13.98143981 141.0247764 0 HMDB0037168 0 TYRAENAWSLPSLW-UHFFFAOYSA-N
Ectoine 12.94267533 142.0741787 C06231 0 0 WQXNXVUDBPYKBA-UHFFFAOYSA-N
2-Aminonaphthalene 8.808315623 143.0734573 C02227 HMDB0041802 0 JBIJLHTVPXGSAM-UHFFFAOYSA-N
1-Naphthylamine 11.59754946 143.0734657 C14790 0 0 RUFPHBVGCFYCNW-UHFFFAOYSA-N
Proline betaine 10.74992633 143.0945868 C10172 HMDB04827_HMDB0004827 0 CMUNUTVVOOHQPW-LURJTMIESA-N
Maleic acid homopolymer 13.55812032 144.0422418 C00922 HMDB0036232 0 CGBYBGVMDAPUIH-ARJAWSKDSA-N
3-Methyleneoxindole 8.810386353 145.0526071 C02796 0 0 IGXUUWYVUGBMFT-UHFFFAOYSA-N
1(2H)-Isoquinolinone 11.61014261 145.0526738 C06324 0 0 VDBNYAPERZTOOF-UHFFFAOYSA-N
4-Acetamidobutanoic acid 12.44999807 145.0738513 C02946 HMDB03681_HMDB0003681 0 UZTFMUBKZQVKLK-UHFFFAOYSA-N
4-Guanidinobutanoic acid 15.08198408 145.0853106 C01035 HMDB0003464_HMDB03464 0 TUHVEAJXIMEOSA-UHFFFAOYSA-N
2-Aminoheptanoate 13.34662425 145.1102454 0 HMDB0094649 LMFA01100013_LMFA01100015_LMFA01100014 RDFMDVXONNIGBC-UHFFFAOYSA-N
Glutamine 14.96214101 146.0690389 C00819_C00064 HMDB03423_HMDB0000641_HMDB0003423_HMDB00641 0 ZDXPYRJPNDTMRX-VKHMYHEASA-N
Lysine 22.84977293 146.1054974 C00739_C00047 HMDB0142894_HMDB0062809_HMDB03405_HMDB0000182_HMDB00182_HMDB0003405 0 KDXKERNSBIXSRK-YFKPBYRVSA-N
Glutamic acid 14.38103499 147.0530627 C00025_C00302_C00217 HMDB0003339_HMDB0000148_HMDB00148_HMDB0060475_HMDB03339 0 WHUUTDBJXJRKMK-VKHMYHEASA-N
N-hydroxyisoleucine 12.12772463 147.089508 0 0 0 YEGAKLYOVHUQIJ-UHFFFAOYSA-N
Methionine 11.55083151 149.051022 C01733_C00855_C00073 HMDB0000696_HMDB0033951_HMDB00696 0 FFEARJCKVFRZRR-BYPYZUCNSA-N
4-amino-4-deoxy-L-arabinose 15.60217965 149.0688132 0 0 0 OEVMNXDFKAZCIM-UHFFFAOYSA-N
1-Methylhypoxanthine 9.28772076 150.0540575 0 HMDB0013141_HMDB13141 0 KIQMCGMHGVXDFW-UHFFFAOYSA-N
Guanine 12.31614572 151.0494142 C00242 HMDB0000132_HMDB00132 0 UYTPUPDQBNUYGX-UHFFFAOYSA-N
Alpha-Pinene-oxide 4.275172033 152.1199674 C02759_C20260_C11938_C09859_C11387_C00808_C09906_C00809_C11941 HMDB0036115_HMDB0036114_HMDB0041631_HMDB03667_HMDB0059838_HMDB0034985_HMDB0035125_HMDB0036113_HMDB0036128_HMDB0035743_HMDB0035100_HMDB0003667 LMPR0102120022_LMPR0102120031_LMPR0102120039_LMPR0102120040_LMPR0102120025_LMPR0102120016_LMPR0102120019_LMPR0102120001_LMPR0102120007 NQFUSWIGRKFAHK-UHFFFAOYSA-N
Histidine 14.61259223 155.0694296 C06419_C00135 HMDB0000177_HMDB00177 0 HNDVDQJCIGZPNO-YFKPBYRVSA-N
2-Amino-3-(1-pyrazolyl)propanoic acid 15.72048934 155.0694997 C01162 HMDB0034267 0 PIGOPELHGLPKLL-UHFFFAOYSA-N
4-Imidazolone-5-propionic acid 10.78341466 156.053448 C03680 HMDB01014_HMDB0001014 0 HEXMLHKQVUFYME-UHFFFAOYSA-N
5-Acetamidovalerate 12.31214691 159.0895375 C03087 HMDB12175_HMDB0012175 0 TZZSWAXSIGWXOS-UHFFFAOYSA-N
DL-2-Aminooctanoic acid 13.32876401 159.125934 0 HMDB0000991_HMDB00991 LMFA01100056 AKVBCGQVQXPRLD-UHFFFAOYSA-N
Carnitinamide 22.32658607 160.1210028 C02290 0 0 KWIXGIMKELMNGH-ZCFIWIBFSA-O
Aminoadipic acid 11.13283355 161.0688007 C00956 HMDB00510_HMDB0000510 LMFA01170098 OYIFNHCXNCRBQI-UHFFFAOYSA-N
N-methyl-L-glutamic Acid 14.5467502 161.068848 C01046 HMDB0062660 0 XLBVNMSMFQMKEY-BYPYZUCNSA-N
Carnitine 13.26306821 161.1051516 C00318_C00487_C15025 HMDB00062_HMDB0000062_HMDB0062634_HMDB0062496 0 PHIQHXFUZVPYII-ZCFIWIBFSA-N
1,2-Dihydroxy-3-keto-5-methylthiopentene 7.927102688 162.0350199 C15606 HMDB0012134_HMDB12134 0 CILXJJLQPTUUSS-XQRVVYSFSA-N
3-Ethylmalate 12.43136648 162.0528339 C01989 0 0 JUCRENBZZQKFGK-UHFFFAOYSA-N
DMDP 15.79800029 163.0844848 C10143 0 0 PFYHYHZGDNWFIF-KVTDHHQDSA-N
Methionine sulfoxide 13.29098286 165.0462786 C02989 HMDB02005_HMDB0002005 0 QEFRNWWLZKMPFJ-UHFFFAOYSA-N
Phenylalanine 10.21736573 165.0789453 C02265_C00079 HMDB0000159_HMDB00159 0 COLNVLDHVKWLRT-QMMMGPOBSA-N
3-deoxy-D-galactose 12.31310131 166.0841411 0 0 0 KDSPLKNONIUZSZ-HSUXUTPPSA-N
Pyridoxal 8.100929017 167.0582271 C00250 HMDB0001545_HMDB01545 0 RADKZDMFGJYCBB-UHFFFAOYSA-N
Pyridoxine 8.253588152 169.0738747 C00314 HMDB00239_HMDB0000239 0 LXNHXLLTXMVWPM-UHFFFAOYSA-N
Metronidazole 14.79297252 171.0644286 C07203 HMDB0015052 0 VAOCPAMSLUNLGC-UHFFFAOYSA-N
2-Oxoarginine 14.1505134 173.0800625 C03771 HMDB0004225_HMDB04225 0 ARBHXJXXVVHMET-UHFFFAOYSA-N
N-Acetylleucine 11.79867411 173.105238 C02710 HMDB11756_HMDB0011756 0 WXNXCEHXYPACJF-ZETCQYMHSA-N
1H-Indole-3-acetamide 7.824492625 174.0793005 C02693 HMDB0029739 0 ZOAMBXDOGPRZLP-UHFFFAOYSA-N
Theanine 13.49129406 174.1002368 C01047 HMDB0034365 0 DATAGRPVKZEWHA-YFKPBYRVSA-N
prolinylglycine 9.019876037 174.1003056 0 0 0 XASIIFOIMAXKBF-UHFFFAOYSA-N
Arginine 23.89519085 174.1116367 C00792_C00062 HMDB0062762_HMDB0000517_HMDB0003416_HMDB00517_HMDB03416 0 ODKSFYDXXFIFQN-BYPYZUCNSA-N
Ne,Ne dimethyllysine 21.3086264 174.1368242 C05545 _C05545 HMDB0013287_HMDB13287 0 XXEWFEBMSGLYBY-UHFFFAOYSA-N
Citrulline 15.84241764 175.0956875 C00327 HMDB00904_HMDB0000904 0 RHGKLRLOHDJJDR-BYPYZUCNSA-N
D-desosamine 11.69609649 175.1208233 0 0 0 ZOYWWAGVGBSJDL-CWKFCGSDSA-O
Arsenobetaine 11.14853031 177.9974324 C19331 HMDB0033206 0 SPTHHTGLGVZZRH-UHFFFAOYSA-N
Glucosamine 16.36637097 179.0794466 C00329 HMDB01514_HMDB0001514 0 MSWZFWKMSRAUBD-IVMDWMLBSA-N
Tyrosine 12.93450822 181.0738998 C06420_C00082_C01536 HMDB0000158_HMDB00158 0 OUYCCCASQSFEME-QMMMGPOBSA-N
6-Methyltetrahydropterin 10.18319464 181.0962885 0 HMDB0002249_HMDB02249 0 HWOZEJJVUCALGB-UHFFFAOYSA-N
Phosphorylcholine 14.77152647 183.0660284 C00588 HMDB0001565_HMDB01565 0 YHHSONZFOIEMCP-UHFFFAOYSA-O
Otonecine 11.17148383 185.1052459 C10356 0 0 GRAGROPQORVALZ-VKWJFSHESA-N
Pseudoecgonine 11.88681137 185.1052723 C12449_C10858 HMDB0006548_HMDB06348_HMDB0006348_HMDB06548 0 PHMBVCPLDPDESM-GHNGIAPOSA-N
Alanyl-Proline 13.99302742 186.1004712 0 HMDB0028695 0 WPWUFUBLGADILS-UHFFFAOYSA-N
8-Amino-7-oxononanoate 11.82986088 187.1209052 C01092 0 LMFA01060168 GUAHPAJOXVYFON-UHFFFAOYSA-N
1-(Methylthio)-5-phenyl-1-penten-3-yne 12.01256291 188.0664267 0 HMDB0032688 0 BQJDNQQWNLQSGB-XFFZJAGNSA-N
N6-Acetyl-L-lysine 7.894366683 188.1160117 C02727 HMDB0000206_HMDB00206 0 DTERQYGMUDWYAZ-ZETCQYMHSA-N
Glycylleucine 13.76398938 188.1160638 C02155 HMDB0000759_HMDB00759 0 DKEXFJVMVGETOO-LURJTMIESA-N
6-Acetamido-3-aminohexanoate 12.14588676 188.1161312 C03846 0 0 MBZWIPOSTWTKSV-UHFFFAOYSA-N
N6,N6,N6-Trimethyl-L-lysine 21.61856437 188.1525174 C03793 HMDB0001325_HMDB01325 0 MXNRLFUSFKVQSK-QMMMGPOBSA-N
Homocitrulline 15.11630377 189.111482 C02427 HMDB00679_HMDB0000679 0 XIGSAGMEBXLVJJ-YFKPBYRVSA-N
Carglumic acid 15.03374165 190.0590528 C05829 HMDB0015673_HMDB0062795 0 LCQLHJZYVOQKHU-VKHMYHEASA-N
N5-acetyl-N5-hydroxy-L-ornithine 14.13761424 190.0953332 0 0 0 LUZHSHCYVQASCO-UHFFFAOYSA-N
Threoninyl-Alanine 11.90059357 190.095346 0 HMDB0029054 0 VPZKQTYZIVOJDV-UHFFFAOYSA-N
3,5,7-Trimethyl-undecatetraene 4.24267779 190.1720578 0 0 LMFA11000055 PEQDBIZKCMKPKU-VTCWLERASA-N
mycaminose 10.11080926 191.1156057 0 0 0 IJUPCLYLISRDRA-ULAWRXDQSA-O
thiomethyl glutamate 12.75910906 193.0407107 0 0 0 LBNSWLUTRJJRJP-UHFFFAOYSA-N
Glucose oxime 12.17722442 195.0743841 C02264 0 0 FQDOAQMGAIINEJ-LJVFLWCUSA-N
2-Amino-2-deoxy-D-gluconate 16.92837152 195.0743862 C03752 0 0 UFYKDFXCZBTLOO-UHFFFAOYSA-N
N-Hydroxy-L-tyrosine 7.854020835 197.0688666 C03004 HMDB0038750 0 CNIUEVQJABPUIJ-UHFFFAOYSA-N
Histidine trimethylbetaine 12.26811593 197.1164573 C05575 HMDB0029422 0 GPPYTCRVKHULJH-UHFFFAOYSA-N
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one 8.34276827 199.0845357 0 HMDB0035177 0 OISIGIMXBVOALX-UHFFFAOYSA-N
Neotussilagine 10.46596493 199.1211578 C10411 HMDB0031820 0 LADVYSUMGRTFSZ-UHFFFAOYSA-N
Capryloylglycine 10.59533676 201.1364462 0 HMDB0000832_HMDB00832 0 SAVLIIGUQOSOEP-UHFFFAOYSA-N
phenyl sulfoxide 14.38995941 202.0453022 0 0 0 JJHHIJFTHRNPIK-UHFFFAOYSA-N
Proclavaminic acid 12.62905866 202.0953959 C06658 0 0 NMCINKPVAOXDJH-VDTYLAMSSA-N
Leucyl-Alanine 7.84577335 202.1317104 0 HMDB0028922 0 HSQGMTRYSIHDAC-UHFFFAOYSA-N
Isoleucyl-Alanine 12.77143629 202.1317841 0 HMDB0028900 0 RCFDOSNHHZGBOY-UHFFFAOYSA-N
N-acetyl-L-2-aminoadipate(2-) 12.13286625 203.0794468 C12986 HMDB0062715 0 FTTGAAZKBNZDCZ-UHFFFAOYSA-N
Alanyl-Asparagine 11.68484405 203.0902888 0 HMDB0028682 0 CCUAQNUWXLYFRA-UHFFFAOYSA-N
Acetylcarnitine 11.03291955 203.1157803 C02571 HMDB0000201_HMDB00201 LMFA07070060_LMFA07070049_LMFA07070050 RDHQFKQIGNGIED-MRVPVSSYSA-N
Lysyl-Glycine 16.70350258 203.1271012 0 HMDB0028951 0 HGNRJCINZYHNOU-UHFFFAOYSA-N
Tryptophan 11.61407393 204.089958 C00806_C00078_C00525 HMDB13609_HMDB0013609_HMDB0030396_HMDB0000929_HMDB00929 0 QIVBCDIJIAJPQS-VIFPVBQESA-N
2,6-dideoxy-2-acetamidino--L-galactose 11.87376886 204.1108349 0 0 0 XBSVYAGRRNCOLB-TZZNRFIBSA-O
N6-Acetyl-N6-hydroxy-L-lysine 9.245737667 204.11113 C03955 0 0 YXKGOSZASIKYPU-ZETCQYMHSA-N
3-Hydroxy-N6,N6,N6-trimethyl-L-lysine 20.22847852 204.1474068 C01259 HMDB01422_HMDB0001422 0 ZRJHLGYVUCPZNH-MQWKRIRWSA-O
casuarine 11.48940459 205.0945216 0 0 0 AXTGOJVKRHFYBT-XAZAIFFQSA-O
2-chloro-3-methyl-maleylacetate 16.28056693 205.9980772 0 0 0 DIVQZDMOIKAXFC-UHFFFAOYSA-N
Diethyl tartrate 13.73702787 206.0790291 0 HMDB0033584 0 YSAVZVORKRDODB-UHFFFAOYSA-N
N-hydroxy DAP 11.88904184 206.089901 0 0 0 YCDSWADGJKMVHC-UHFFFAOYSA-N
CHES 7.85043985 207.0928831 0 0 0 MKWKNSIESPFAQN-UHFFFAOYSA-N
3-(Dimethylamino)propyl benzoate 8.136739323 207.1260166 C14168 0 0 HYFRSDYVPRIFOE-UHFFFAOYSA-N
Kynurenine 10.90574619 208.0846871 C00328 HMDB00684_HMDB0000684 0 YGPSJZOEDVAXAB-QMMMGPOBSA-N
FA (14:2) tetradecadienal 4.273822795 208.1826652 0 0 LMFA06000082 NGKCMQUFXPQZQW-AVQMFFATSA-N
acibenzolar-S-methyl 15.22939279 209.9923069 0 0 0 UELITFHSCLAHKR-UHFFFAOYSA-N
Phosphocreatine 14.79474628 211.0358084 C02305 HMDB0001511_HMDB01511 0 DRBBFCLWYRJSJZ-UHFFFAOYSA-N
Methyl 2-diazoacetamidohexonate 14.14419789 213.1112767 C01223 0 0 OZHCMJTXDLRZPF-ZETCQYMHSA-O
Dethiobiotin 8.572362782 214.1316557 C01909 HMDB03581_HMDB0003581 0 AUTOLBMXDDTRRT-JGVFFNPUSA-N
sn-glycero-3-Phosphoethanolamine 15.56654675 215.0559344 C01233 HMDB00114_HMDB0059660 0 JZNWSCPGTDBMEW-YFKPBYRVSA-N
gamma-Glutamyl-gamma-aminobutyraldehyde 11.36159284 216.1109325 C15700 0 0 JZNLEPLZUABCSQ-UHFFFAOYSA-N
Propionylcarnitine 9.828275165 217.1313857 C03017 HMDB0062514_HMDB0000824_HMDB00824 LMFA07070005_LMFA07070099_LMFA07070105 UFAHZIUFPNSHSL-UHFFFAOYSA-N
gamma-Glutamylalanine 14.62850031 218.0903679 C03740_C03738 HMDB0006248_HMDB0036301_HMDB06248 0 WQXXXVRAFAKQJM-WHFBIAKZSA-N
1,6,8-trimethylallantoate 23.88953963 218.101555 0 0 0 GIXBMJJQTAYJBR-UHFFFAOYSA-M
Lysopine 17.0465269 218.1266389 C04020 HMDB0033675 0 ZZYYVZYAZCMNPG-UHFFFAOYSA-N
Isoleucyl-Serine 7.9117345 218.126654 0 HMDB0028916 0 TWVKGYNQQAUNRN-UHFFFAOYSA-N
5-Hydroxy-L-tryptophan 10.82068408 220.0848032 C01017_C00643 HMDB0000472_HMDB00472 0 LDCYZAJDBXYCGN-VIFPVBQESA-N
N-Acetyl-b-glucosaminylamine 13.04143739 220.1059866 C01239 HMDB0001104_HMDB01104 0 MCGXOCXFFNKASF-FMDGEEDCSA-N
N-Acetyl-D-glucosamine 12.13372825 221.0899556 C00140 HMDB0000215_HMDB00215 0 OVRNDRQMDRJTHS-RTRLPJTCSA-N
(3,4,5,6-tetrahydroxyoxan-2-yl)methyl acetate 14.13479836 222.0739184 C02655 HMDB0125202 0 ILLOJQCWUBEHBA-UHFFFAOYSA-N
N-acetyl -D- glucosaminitol 12.09760734 223.1055785 0 0 0 DWAICOVNOFPYLS-UHFFFAOYSA-N
Temurin 9.471622075 224.0908506 0 HMDB0004328_HMDB04328 0 QGDOQULISIQFHQ-UHFFFAOYSA-N
4-Amino-4-deoxychorismate 12.15357989 225.0635191 C11355 0 0 OIUJHGOLFKDBSU-HTQZYQBOSA-N
6-(L-Erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin 11.19832295 226.1065505 C06486_C15522 HMDB0012482_HMDB12482 0 XHZMOKNFPZDZBZ-CNGBTNQNSA-N
Deoxyguanidinoproclavaminic acid 14.8812462 228.1221488 C06656 0 0 UYADDEKIZFRINK-LURJTMIESA-N
Leucylproline 13.02595393 228.147363 0 HMDB11175_HMDB0011175 0 VTJUNIYRYIAIHF-UHFFFAOYSA-N
Isoleucylproline 10.21655475 228.1474318 0 HMDB0011174_HMDB11174 0 BBIXOODYWPFNDT-UHFFFAOYSA-N
Ergothioneine 14.73057929 229.0884893 C05570 HMDB0003045_HMDB03045 0 SSISHJJTAXXQAX-ZETCQYMHSA-N
Gly/Gly/Pro 12.46049034 229.1062096 0 0 0 BUEFQXUHTUZXHR-LURJTMIESA-N
Asparaginyl-Proline 13.13664946 229.1062547 0 HMDB0028739 0 GADKFYNESXNRLC-UHFFFAOYSA-N
N-acetyl-tabtoxinine--lactam 15.03100909 230.0904161 0 0 0 NWALZXMQMQDKNJ-RCOVLWMOSA-M
N-(3-oxohexanoyl)-L-homoserine 4.84803839 231.1105807 0 0 0 IOLRRXBVOVVELV-UHFFFAOYSA-N
Ala/Ala/Ala 10.12350922 231.12151 0 0 0 BYXHQQCXAJARLQ-ZLUOBGJFSA-N
Butyrylcarnitine 8.903245375 231.1470815 C02862 HMDB0002013_HMDB02013 LMFA07070003_LMFA07070054 QWYFHHGCZUCMBN-SECBINFHSA-N
5-[5-(Methylthio)-4-penten-2-ynyl]-2-furanacrolein 13.31481965 232.0553451 0 HMDB0031070 0 UGVHOJSVUOERFS-QXOCYMRCSA-N
N2-Succinyl-L-ornithine 13.18788493 232.1059243 C03415 HMDB0001199_HMDB01199 0 VWXQFHJBQHTHMK-LURJTMIESA-N
Isoleucyl-Threonine 7.853337478 232.1421844 0 HMDB0028917 0 DRCKHKZYDLJYFQ-UHFFFAOYSA-N
Lysyl-Serine 12.9618159 233.1374886 0 HMDB0028960 0 YSZNURNVYFUEHC-UHFFFAOYSA-N
N'-Formylkynurenine 12.06287776 236.0796984 C02406_C02700_C15605 HMDB0001200_HMDB01200_HMDB0060485 0 BYHJHXPTQMMKCA-UHFFFAOYSA-N
Fructoseglycine 14.7737528 237.0848308 0 HMDB0060278 0 YGUYJMQMTNJNFS-LPBLVHEISA-N
N-Acetyl-D-glucosaminate 16.02718583 237.0849175 C01133 0 0 LZKNVSNNPRQZJB-UHFFFAOYSA-N
15(R)-hydroperoxy-EPE 10.34593381 238.0981476 0 HMDB0062295 0 JKMHFZQWWAIEOD-UHFFFAOYSA-N
Dihydrobiopterin 9.829220372 239.1021971 C00268_C02953 HMDB02215_HMDB0000038 0 FEMXZDUTFRTWPE-UHFFFAOYSA-N
Cystine 15.99817444 240.0238901 C01420_C00491 HMDB0000192_HMDB00192 0 LEVWYRKDKASIDU-IMJSIDKUSA-N
Homocarnosine 14.27732636 240.1221544 C00884 HMDB00745_HMDB0000745 0 CCLQKVKJOGVQLU-QMMMGPOBSA-N
Slaframine 10.13801344 240.1471446 C06185 0 0 UQNSGOYQGBXKSN-MCIGGMRASA-N
Pirbuterol 12.84884327 240.1473695 C07807 HMDB0015407 0 VQDBNKDJNJQRDG-UHFFFAOYSA-N
Methocarbamol 4.827885878 241.0949238 0 HMDB0014567 0 GNXFOGHNGIVQEH-UHFFFAOYSA-N
Ala/Ile/Pro/Pro/Ser 18.0926533 241.6348356 0 0 0 WNSUNKJDYCDMJS-UYLCUJDWSA-N
6-deoxy-5-ketofructose-1-phosphate 14.80285056 242.0191538 0 0 0 XBUYIELOLLPBOC-UHFFFAOYSA-N
Inositol cyclic phosphate 15.63793333 242.0192012 C04299 HMDB01125_HMDB0001125 0 SXHMVNXROAUURW-FTYOSCRSSA-N
erythro-D-galacto-octitol 15.46170914 242.1002394 0 HMDB0029953 0 DRDSDQVQSRICML-UHFFFAOYSA-N
gamma-Glutamyl-beta-cyanoalanine 13.51868734 243.0854897 C05711 HMDB0060478 0 QUAADUAOVLZBJM-WDSKDSINSA-N
Biotin amide 10.58241664 243.1040658 C01893 HMDB0001458_HMDB01458 0 XFLVBMBRLSCJAI-ZXFLCMHBSA-N
Ala/Gly/Pro 12.42549411 243.1218677 0 0 0 MQIGTEQXYCRLGK-BQBZGAKWSA-N
Lysyl-Proline 15.22917185 243.1583653 0 HMDB0028959 0 AIXUQKMMBQJZCU-UHFFFAOYSA-N
dihydrothymidine 14.72228197 244.1058688 0 0 0 FEYHMSUYKIMUAL-UHFFFAOYSA-N
Asparaginyl-Hydroxyproline 12.50340589 245.1010978 0 HMDB0028732 0 LMVFAFXAMGAFOO-UHFFFAOYSA-N
Isoleucyl-Asparagine 9.275248767 245.137614 0 HMDB0028902 0 HZYHBDVRCBDJJV-UHFFFAOYSA-N
2-Methylbutyroylcarnitine 8.232476785 245.1627062 0 HMDB00378_HMDB0000378 LMFA07070034 IHCPDBBYTYJYIL-UHFFFAOYSA-N
Lysyl-Valine 13.82667558 245.1735557 0 HMDB0028964 0 YQAIUOWPSUOINN-UHFFFAOYSA-N
Asparaginyl-Asparagine 13.51940069 246.0964007 0 HMDB0028726 0 RJUHZPRQRQLCFL-UHFFFAOYSA-N
beta-aspartyl-L-leucine 12.17210425 246.1215926 0 HMDB11166_HMDB0011166 0 IYJILWQAFPUBHP-UHFFFAOYSA-N
N2-(D-1-Carboxyethyl)-L-arginine 17.10234397 246.1328859 C04137 0 0 IMXSCCDUAFEIOE-GDVGLLTNSA-N
Lenticin 8.804277417 246.1367223 C09213 HMDB0061115 0 AOHCBEAZXHZMOR-ZDUSSCGKSA-N
2-Hydroxyacetaminophen sulfate 17.3560628 247.0144631 0 HMDB0062547 0 HRLQZTOIKWEZBN-UHFFFAOYSA-N
Asparaginyl-Aspartic acid 15.3639368 247.0804363 0 HMDB0028727 0 HZYFHQOWCFUSOV-UHFFFAOYSA-N
Ala/Ala/Ser 11.79558911 247.1167299 0 0 0 YYSWCHMLFJLLBJ-ZLUOBGJFSA-N
Hydroxybutyrylcarnitine 11.42315506 247.1419853 0 HMDB0013127_HMDB0062735_HMDB13127 LMFA07070071_LMFA07070037 UEFRDQSMQXDWTO-GKAPJAKFSA-N
Lysyl-Threonine 15.82586175 247.1533948 0 HMDB0028961 0 ZOKVLMBYDSIDKG-UHFFFAOYSA-N
Aspartyl-Aspartate 16.87930378 248.0644623 0 HMDB0028749 0 FRYULLIZUDQONW-UHFFFAOYSA-N
gamma-Glutamylcysteine 13.78815531 250.0622501 C00669 HMDB0001049_HMDB01049 0 RITKHVBHSGLULN-WHFBIAKZSA-N
cycloguanil 11.21664925 251.0944676 0 HMDB0060974 0 QMNFFXRFOJIOKZ-UHFFFAOYSA-N
Muramic acid 14.19292934 251.1004525 C06470 HMDB03254 0 MSFSPUZXLOGKHJ-PGYHGBPZSA-N
nicotine blue leuco form 22.05905293 252.0383376 0 0 0 NBIHFUSWKJIAKM-UHFFFAOYSA-N
Prolyl-Histidine 12.0064337 252.1222025 0 HMDB0029019 0 BEPSGCXDIVACBU-UHFFFAOYSA-N
FA (16:2) 4.298375975 252.2088072 0 0 LMFA01030109_LMFA01030275 RVEKLXYYCHAMDF-AOSYACOCSA-N
Glycerophosphocholine 14.41481693 257.1024994 C00670 HMDB0000086_HMDB00086 0 SUHOQUVVVLNYQR-QMMMGPOBSA-N
4a-Hydroxytetrahydrobiopterin 14.13337151 257.112177 C15522 HMDB0002281_HMDB02281 0 KJKIEFUPAPPGBC-UHFFFAOYSA-N
N-sulfo-D-glucosamine 16.99040227 259.0366885 C01075 HMDB0001481_HMDB01481 0 PRDZVHCOEWJPOB-QZABAPFNSA-N
glycerophosphoserine 15.27242204 259.0457769 0 0 0 ZWZWYGMENQVNFU-UHFFFAOYSA-N
Glucosamine 6-phosphate 16.56985027 259.0458429 C00352 HMDB0001254_HMDB01254 0 XHMJOUIAFHJHBW-UKFBFLRUSA-N
Linatine 11.00862803 259.1168274 C05939 HMDB0038516 0 KWWHDNLMGLRNRN-UHFFFAOYSA-N
gamma-Glutamylisoleucine 10.79312634 260.1370408 0 HMDB0011170_HMDB11170 0 SNCKGJWJABDZHI-ZKWXMUAHSA-N
Lysyl-Asparagine 16.46386151 260.1487162 0 HMDB0028946 0 JPNRPAJITHRXRH-UHFFFAOYSA-N
2-amino-2-deoxyglucitol-6-phosphate 14.66706263 261.0612527 0 0 0 LBNVXZROMBUNNQ-UHFFFAOYSA-N
Lotaustralin 12.72973264 261.1211732 C08334 0 0 WEWBWVMTOYUPHH-QHAQEBJBSA-N
Mycosporine 12.36910647 261.121257 C10607 0 0 VVTDHOIRNPCGTH-NSHDSACASA-N
Lysyl-Aspartate 16.6571454 261.1324788 0 HMDB04987_HMDB0028947 0 CIOWSLJGLSUOME-UHFFFAOYSA-N
Gamma glutamyl ornithine 16.2940377 261.1325351 0 HMDB02248_HMDB0002248 0 FCQBDQYWNGUTPD-BQBZGAKWSA-N
N6-beta-Aspartyllysine 18.0412662 261.1326014 0 HMDB0004985_HMDB04985 0 QGNYWQOMJSTUQZ-BQBZGAKWSA-N
Thr/Ala/Ala 13.20335157 261.1330669 0 0 0 IGROJMCBGRFRGI-YTLHQDLWSA-N
hydroxyisovaleroyl carnitine 10.66776813 261.1575396 0 HMDB0062555 LMFA07070073 DHRNMNHPSWBJEN-UHFFFAOYSA-N
beta-aspartyl-L-glutamic acid 16.72515537 262.0801534 0 HMDB11164_HMDB0011164 0 DBMVITQDGVMXEY-UHFFFAOYSA-N
Ala/Ser/Ser 15.23850277 263.1118146 0 0 0 NCQMBSJGJMYKCK-ZLUOBGJFSA-N
Thiamine 20.61911637 264.1045312 C00378 HMDB00235_HMDB0000235 0 JZRWCGZRTZMZEH-UHFFFAOYSA-N
3,5-dibromocatechol 27.47092748 265.8584078 0 0 0 PSHYJLFHLSZNLM-UHFFFAOYSA-N
Neuraminic acid 16.75978228 267.0955137 C06469 HMDB00830 0 CERZMXAJYMMUDR-HPVUOZGHSA-N
Adenosine 9.212719137 267.0965048 C00212_C07195 HMDB0000050_HMDB00050_HMDB0014340 0 OIRDTQYFTABQOQ-KQYNXXCUSA-N
Inosine 10.87860603 268.0808237 C00294 HMDB0003040_HMDB00195_HMDB0000195_HMDB03040 0 UGQMRVRMYYASKQ-KQYNXXCUSA-N
Histidinyl-Leucine 7.905805577 268.1535821 C05010 HMDB0028889 0 MMFKFJORZBJVNF-UHFFFAOYSA-N
formycin A 12.96199721 269.1123732 0 0 0 SIVHFRZJFCASNV-UHFFFAOYSA-N
6-Hydroxyl-1,6-dihydropurine ribonucleoside 14.46696075 270.0965017 C04583 0 0 WGRXVKRHIMUTPD-AFPKLJJXSA-N
(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate 15.80529434 272.0297047 0 0 0 ICIUJGMQSZZMJS-UHFFFAOYSA-N
Phosphophosphinate 13.13572071 275.0318957 C12022 0 0 BAIYWTZQRMCJBV-FMMPLYQGSA-N
2-amino-2-deoxy-D-gluconate 6-phosphate 11.96352867 275.0410497 0 0 0 JZTCDGMXXSOZRP-TXICZTDVSA-L
Cys/Gly/Pro 10.54258899 275.0939197 0 0 0 SKSJPIBFNFPTJB-BQBZGAKWSA-N
N2-gamma-Glutamylglutamine 14.25152065 275.1117134 C05283 HMDB11738_HMDB0011738 0 JBFYFLXEJFQWMU-WDSKDSINSA-N
Epsilon-(gamma-Glutamyl)-lysine 11.48901853 275.148472 0 HMDB0003869_HMDB03869 0 JPKNLFVGUZRHOB-YUMQZZPRSA-N
Glutamyllysine 16.6871123 275.1485533 C04700 HMDB04207_HMDB0004207 0 BBBXWRGITSUJPB-YUMQZZPRSA-N
Hydroxyhexanoycarnitine 9.223297355 275.1734741 0 HMDB13131_HMDB0013131 LMFA07070072 VYEONLJQPYRKAN-DTIOYNMSSA-N
2,3-diacetamido-2,3-dideoxy--D-mannuronate 16.39635517 276.0961622 0 0 0 SOXOUCOZZYMXPU-FVAYPZGXSA-M
Met/Ala/Gly 12.63559492 277.1095938 0 0 0 GAELMDJMQDUDLJ-BQBZGAKWSA-N
Phenylalanyl-Asparagine 8.064674397 279.1220356 0 HMDB0028990 0 BXNGIHFNNNSEOS-UHFFFAOYSA-N
6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium 10.37779971 283.1566481 0 HMDB0033483 0 XLWXLZKPQFKGJS-UHFFFAOYSA-O
Lysyl-Histidine 16.1931183 283.1644488 0 HMDB0028953 0 IGRMTQMIDNDFAA-UHFFFAOYSA-N
N-Ribosylhistidine 15.27023811 287.1112779 0 HMDB0002089_HMDB02089 0 TTYCFBAOLXCFAB-VAPHQMJDSA-N
Thr/Ala/Pro 15.24929734 287.1480914 0 0 0 LVHHEVGYAZGXDE-KZVJFYERSA-N
(8-hydroxydecyl)-(hydroxymethyl)-piperidin-ol 4.2838604 287.2459995 0 0 LMSP01080049 SEUBYHFHBZVRCC-QGAIPKOMSA-N
Ophthalmic acid 13.11896715 289.127444 0 HMDB0005765_HMDB05765 0 JCMUOFQHZLPHQP-BQBZGAKWSA-N
Aspartyl-Arginine 16.34551101 289.1386796 0 HMDB0028747 0 PSZNHSNIGMJYOZ-UHFFFAOYSA-N
Ile/Ala/Ser 13.78978267 289.1641265 0 0 0 HDOYNXLPTRQLAD-JBDRJPRFSA-N
Sedoheptulose 7-phosphate(2-) 15.82381699 290.040332 C05382 HMDB0062754 0 JDTUMPKOJBQPKX-UHFFFAOYSA-N
N-(L-Arginino)succinate 16.51340777 290.1226883 C03406 HMDB00052 0 WSQWJAOQSDPYTD-BQBZGAKWSA-N
Ala/Asp/Ser 15.37216292 291.1066568 0 0 0 BUDNAJYVCUHLSV-ZLUOBGJFSA-N
Ile/Cys/Gly 10.96336181 291.1251673 0 0 0 PFTFEWHJSAXGED-ZKWXMUAHSA-N
Chlorosesamone 11.7125606 292.049662 0 HMDB0035529 0 CRNOJRLIVCGQAY-UHFFFAOYSA-N
(1,3-diphenylpropoxy)sulfonic acid 16.02108171 292.0770176 0 HMDB0135230 0 NHBDIFPGEJWWES-UHFFFAOYSA-N
Isoleucyl-Tyrosine 8.442244057 294.1583423 0 HMDB0028919 0 MUFXDFWAJSPHIQ-UHFFFAOYSA-N
malyl alpha-D-glucosaminide 15.2053742 295.0908516 0 0 LMFA13010058 DFSUVSNIIHLGAX-NKQVSKEESA-N
Ovalicin 4.520012975 296.1616383 C09674 HMDB0038120 0 NESRXFGQJARQNM-UHFFFAOYSA-N
5'-Methylthioadenosine 7.833537112 297.0894772 C00170 HMDB0001173_HMDB01173 0 WUUGFSXJNOTRMR-IOSLPCCCSA-N
Diphthamide 21.54032783 297.1801455 0 HMDB0060473 0 FOOBQHKMWYGHCE-VHSXEESVSA-O
methyl-5'-thioinosine 7.920758767 298.0736581 0 0 0 GXYLOXCSJFJFKA-IOSLPCCCSA-N
Palmitoylethanolamide 4.59692511 299.2824457 C16512 HMDB0002100_HMDB02100 LMFA08040013_LMFA08040046_LMFA08040057 HXYVTAGFYLMHSO-UHFFFAOYSA-N
5-Nitro-2-(3-phenylpropylamino)benzoic acid 4.784239508 300.1110569 C13705 0 0 WBSMIPAMAXNXFS-UHFFFAOYSA-N
Ala/Asn/Pro 12.20830052 300.1432615 0 0 0 XCVRVWZTXPCYJT-FXQIFTODSA-N
Ala/Asp/Pro 14.39838813 301.1273961 0 0 0 YSMPVONNIWLJML-FXQIFTODSA-N
2-O-methyl cyclic 3-deoxy-D-arabino-heptulosonate 7-phosphate 16.10255352 302.0402867 0 0 0 CCWGGDIDQPGNLT-MNCSTQPFSA-K
Chlorambucil 13.87796641 303.0796933 C06900 HMDB0014436 0 JCKYGMPEJWAADB-UHFFFAOYSA-N
benzalkonium 8.064977452 303.2925838 0 0 0 CYDRXTMLKJDRQH-UHFFFAOYSA-N
Asn/Asp/Gly 15.46915081 304.1019086 0 0 0 XSGBIBGAMKTHMY-WHFBIAKZSA-N
Glu/Ala/Ser 14.50973818 305.122326 0 0 0 MXOODARRORARSU-ACZMJKKPSA-N
Glutathione 13.9865398 307.083523 C00051_C02471 HMDB00125_HMDB0062697_HMDB0000125 0 RWSXRVCMGQZWBV-WDSKDSINSA-N
Asp/Ser/Ser 16.65355935 307.1016522 0 0 0 MGSVBZIBCCKGCY-ZLUOBGJFSA-N
cis-Resveratrol 3-sulfate 13.81556334 308.0351146 0 HMDB0041772_HMDB0041712 0 DULQFFCIVGYOFH-UPHRSURJSA-N
psicoselysine 21.16364027 308.1584886 0 0 0 BFSYFTQDGRDJNV-UHFFFAOYSA-N
O-Acetylneuraminic acid 14.48606798 309.1058341 C03525 0 0 BJOZNDRNJJZHPZ-LUWBGTNYSA-N
Ala/Gly/Tyr 9.915649137 309.132515 0 0 0 NIZKGBJVCMRDKO-KWQFWETISA-N
Gamma-Glutamyl-Se-methylselenocysteine 15.83070887 312.0221339 C05695 HMDB0010716_HMDB10716 0 IEFQLTYCECVOLL-UHFFFAOYSA-N
Glu/Ala/Pro 14.24399177 315.1428451 0 0 0 IRDASPPCLZIERZ-CIUDSAMLSA-N
5-methoxycarbonylmethyluridine 14.36429637 316.0900332 0 0 0 YIZYCHKPHCPKHZ-PNHWDRBUSA-N
Glu/Ala/Val 10.77604575 317.1589204 0 0 0 NCWOMXABNYEPLY-NRPADANISA-N
Ala/Asp/Gly/Gly 15.16218866 318.1174488 0 0 0 OVAUBWJRFUQGLO-WDSKDSINSA-N
Tryptophyl-Asparagine 9.762293617 318.1327712 0 HMDB0029078 0 GRQCSEWEPIHLBI-UHFFFAOYSA-N
Ala/Ala/Ala/Ser 15.96840996 318.1539153 0 0 0 CKAPPXBMIVQTMA-XAMCCFCMSA-N
Ala/Thr/Ala/Gly 17.80563758 318.1539523 0 0 0 FCABEAUFIXHOCV-LKHWLPBLSA-N
N-Gluconyl ethanolamine phosphate 14.53958174 319.0669498 0 HMDB0032294 0 JNXDTQSHHDGYGF-JRTVQGFMSA-N
Beta-Citryl-L-glutamic acid 19.34680377 321.0695371 0 HMDB0013220_HMDB13220 0 GAQNUGISBQJMKO-UHFFFAOYSA-N
Homoglutathione 12.63944056 321.0994894 C04544 HMDB0029395 0 HKBNQXMLSMKLJV-UHFFFAOYSA-N
Galipine 4.715914335 323.1517349 C10683 0 0 JOJJOVBSZOUHPU-UHFFFAOYSA-N
2'-deamino-2'-hydroxy-6'-dehydroparomamine 16.61442282 324.1533047 0 0 0 NINNJPOSRPHVPI-JCLMPDJQSA-P
6,7-Dimethyl-8-(1-D-ribityl)lumazine 12.67802833 326.1224826 C04332 HMDB03826_HMDB0003826 0 SXDXRJZUAJBNFL-UHFFFAOYSA-N
Ala/Ala/Ala/Pro 9.946774535 328.1745281 0 0 0 IZXURCUWTGEUAM-XKNYDFJKSA-N
Nitisinone 12.10328781 329.0508863 0 HMDB0014492 0 OUBCNLGXQFSTLU-UHFFFAOYSA-N
Sanguinarine 12.80912728 331.0839643 C06162 HMDB0029367 0 INVGWHRKADIJHF-UHFFFAOYSA-N
dIMP 14.37025314 332.0524851 C06196 HMDB0006555_HMDB06555 0 PHNGFPPXDJJADG-RRKCRQDMSA-N
Glu/Ser/Val 11.11379121 333.1535731 0 0 0 DMYACXMQUABZIQ-NRPADANISA-N
Nicotinamide ribotide 15.07361713 334.0565467 C00455 HMDB0059645_HMDB00229_HMDB0000229 0 DAYLJWODMCOQEW-TURQNECASA-N
Lys/Thr/Ser 15.315075 334.1852016 0 0 0 RMOKGALPSPOYKE-KATARQTJSA-N
Glu/Ser/Thr 15.83342631 335.1327656 0 0 0 JWNZHMSRZXXGTM-XKBZYTNZSA-N
N2-Fructopyranosylarginine 17.46716388 336.1643365 0 HMDB0041541 0 DLFIWFDONDYZKI-UHFFFAOYSA-N
Kyotorphin 14.12832938 337.1748275 C02993 HMDB0029099_HMDB05768_HMDB0005768 0 JXNRXNCCROJZFB-RYUDHWBXSA-N
erucamide 5.164132825 337.3342939 0 0 0 UAUDZVJPLUQNMU-KTKRTIGZSA-N
glutathione sulfinate 16.65440367 339.0736544 0 0 0 DMAPAHUEYHXRFI-WDSKDSINSA-L
Magnoflorine 10.42889769 341.1617161 C09581 0 0 YLRXAIKMLINXQY-ZDUSSCGKSA-O
2,2'-disulfonyl azobenzene 12.24774525 341.9981266 0 0 0 APPAXLRBULXMAH-BUHFOSPRSA-L
Alpha-Lactose 16.20162818 342.1160272 C00243 HMDB0000186_HMDB00186 0 GUBGYTABKSRVRQ-XLOQQCSPSA-N
7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone 11.31187962 342.1827392 0 HMDB0029525 0 XYIISUAVSYEQLI-UHFFFAOYSA-N
Ala/Val/Gly/Pro 9.530798113 342.1898671 0 0 0 WSMLXNLWOXQZKS-NHCYSSNCSA-N
Asp/Gly/Arg 15.58585537 346.1599552 0 0 0 YNCHFVRXEQFPBY-BQBZGAKWSA-N
Adenosine monophosphate 13.46291326 347.0628718 C00020_D06299 HMDB00045_HMDB0000045 0 UDMBCSSLTHHNCD-KQYNXXCUSA-N
Lys/Thr/Thr 15.28306824 348.2006678 0 0 0 CAVRAQIDHUPECU-UVOCVTCTSA-N
N-acetyl-9-O-acetylneuraminate 14.9144485 351.1168924 C04017 0 0 NYWZBRWKDRMPAS-ZXQYLZRESA-N
deacetylcolchicine 14.97241138 357.156761 0 0 0 HFPMXDMZJUJZBX-AWEZNQCLSA-O
5,7-Dihydroxyflavone 7-benzoate 14.95265319 358.0839965 0 0 LMPK12110191 JVKHRSMNVBDUPH-UHFFFAOYSA-N
Ala/Lys/Ala/Ala 14.18296216 359.2162838 0 0 0 JBVOAPNOBCMBBQ-NAKRPEOUSA-N
Ala/Pro/Ser/Ser 14.20232498 360.1640001 0 0 0 DUNNSAWLIJOLBZ-XKNYDFJKSA-N
Chelirubine 12.24692314 361.0941138 C06327 0 0 RNSBFHHWMMKJAM-UHFFFAOYSA-N
Guanosine 3'-phosphate 16.31432336 363.0579748 C06193 0 0 ZDPUTNZENXVHJC-UUOKFMHZSA-N
phe-FMDP 11.26332751 363.1439322 0 0 0 ZDSAILYUAITBJS-UHFFFAOYSA-N
Trp/Cys/Gly 9.284314818 364.1202886 0 0 0 WQYPAGQDXAJNED-AAEUAGOBSA-N
Glu/Met/Ser 11.66706084 365.12553 0 0 0 HQOGXFLBAKJUMH-CIUDSAMLSA-N
9,10-seco-5,7,10(19)-cholestatriene 5.423342307 368.3441982 0 0 LMST03020618 FXKMDILIEQILCA-VDVRBEGSSA-N
6-Hydroxy-R-acenocoumarol 12.6322982 369.0839841 0 HMDB0060882 0 SUHPKJKJROTWOQ-AWEZNQCLSA-N
Glu/Glu/Pro 16.41950427 373.148363 0 0 0 KUTPGXNAAOQSPD-GUBZILKMSA-N
Kievitone hydrate 10.21604419 374.1368684 C02549 HMDB0038111 0 QISUKJAAXYVLMA-UHFFFAOYSA-N
Asn/Lys/Gly/Gly 15.62938825 374.1914866 0 0 0 OZZACKHDNQVXGU-IUCAKERBSA-N
Ala/Leu/Thr/Ala 14.54139437 374.2159715 0 0 0 BDAGVICMEUTBGG-SVNGYHJRSA-N
Gravacridonolchlorine 11.35177683 375.0880857 0 HMDB0029329 0 OYGSTYGNRLPAMK-UHFFFAOYSA-N
Dehydromillettone 12.11504415 376.0936231 0 0 LMPK12060067 JOEPOINDECTPQI-UHFFFAOYSA-N
Ala/Thr/Ala/Asp 15.01103246 376.1589884 0 0 0 KRXOJRJVYWSSJJ-CRKKBNSPSA-N
Asp/Val/Gly/Ser 16.9723844 376.1592176 0 0 0 IXBZLHFBMJESAT-LAEOZQHASA-N
Lactoylglutathione 15.65676306 379.1049757 C03451 HMDB01066_HMDB0062624_HMDB0001066 0 VDYDCVUWILIYQF-CSMHCCOUSA-N
Glu/Met/Thr 11.96158326 379.1409905 0 0 0 YHOJJFFTSMWVGR-HJGDQZAQSA-N
Oxopurpureine 13.25044124 381.120476 0 HMDB0033522 0 AZTLZBDEFBJZQG-UHFFFAOYSA-N
Ile/Cys/Phe 8.793594163 381.1719287 0 0 0 SYVMEYAPXRRXAN-MXAVVETBSA-N
Succinyladenosine 14.1405897 383.1083905 0 HMDB00912_HMDB0000912 0 VKGZCEJTCKHMRL-VWJPMABRSA-N
N-Acetyllactosamine 13.74773359 383.1426005 C00611 HMDB0001542_HMDB01542 0 KFEUJDWYNGMDBV-LODBTCKLSA-N
Asn/Gly/Pro/Pro 10.81867051 383.1799735 0 0 0 WQVRLFAVAPKKOJ-DCAQKATOSA-N
Adenosylhomocysteine 13.60538952 384.1214505 C00021 HMDB00939_HMDB0000939 0 ZJUKTBDSGOFHSH-WFMPWKQPSA-N
Pentadecanoylcarnitine 4.70847464 385.3189338 0 HMDB0062517 0 MDDWQHVKSHTZTD-UHFFFAOYSA-N
Sulfinpyrazone sulfide 16.15760127 388.1245045 0 HMDB0060943 0 PLGXGMUJUXKCDD-UHFFFAOYSA-N
Ala/Val/Asp/Ser 16.8283508 390.1748172 0 0 0 DDPKBJZLAXLQGZ-KBIXCLLPSA-N
Glucoconringiin 11.34087654 391.0619433 0 HMDB0038418 0 DYAQCRHEYVANDL-WUXMJOGZSA-N
Ala/Asp/Cys/Ser 16.9575538 394.1160499 0 0 0 WARLXUHFGPJQRK-XAMCCFCMSA-N
Aloesin 13.90479519 394.1258748 C08994 0 0 HKIKAXXIWJHWLY-ZIIYPAMZSA-N
trans-Hexadec-2-enoyl carnitine 4.758883068 397.3191213 0 HMDB06317_HMDB0006317 LMFA07070109 SOYNLLDADLOGAM-ISLYRVAYSA-N
Adenosylmethionine 16.48967196 398.1370984 C00019 HMDB0001185_HMDB01185 0 MEFKEPWMEQBLKI-AIRLBKTGSA-O
Palmitoylcarnitine 4.69118197 399.3345974 C02990 HMDB0000222_HMDB00222 LMFA07070098_LMFA07070079_LMFA07070004 XOMRRQXKHMYMOC-OAQYLSRUSA-N
Thr/Trp/Pro 7.972368927 402.1898849 0 0 0 VGNKUXWYFFDWDH-HSHDSVGOSA-N
Uridine 5'-diphosphate 15.87049648 404.0017763 C00015 HMDB00295_HMDB0000295 0 XCCTYIAWTASOJW-XVFCMESISA-N
Cys/Cys/Pro/Ser 14.90409548 408.114007 0 0 0 WLAYDEHZNNMKBJ-XKNYDFJKSA-N
Thr/Trp/Cys 15.34237202 408.1465522 0 0 0 DKNYWNPPSZCWCJ-GBALPHGKSA-N
Gericudranins B 13.89240735 410.0996866 0 0 LMPK12150002_LMPK12150003 UMBDLCOFFATLCV-UHFFFAOYSA-N
Heptadecanoyl carnitine 7.818058695 413.3499814 0 HMDB0006210_HMDB06210 LMFA07070067 DWSFAVOTORHAAL-UHFFFAOYSA-N
Ala/Leu/Gly/Arg 11.25085259 415.2533668 0 0 0 CCTSHMQZEFMKCD-SRVKXCTJSA-N
Ala/Val/Ala/Arg 10.9036949 415.2533803 0 0 0 KFCGZOPPVORVBF-BJDJZHNGSA-N
Asp/Val/Pro/Ser 9.940747537 416.1902272 0 0 0 BJKUVECUGXLVBW-ZPFDUUQYSA-N
7-chloro-2-(3,4-dimethoxyphenyl)-8-hydroxy-3,5,6-trimethoxy-4H-chromen-4-one 12.95668866 422.0766158 0 HMDB0135835 0 FFWMOSLOFUMAPB-UHFFFAOYSA-N
Asn/Thr/Cys/Ser 14.96132853 423.1421664 0 0 0 LWZJRCZAVNQRCR-FVAYPZGXSA-N
Linoelaidyl carnitine 7.788569642 423.3342274 0 HMDB06469_HMDB0006461_HMDB06461_HMDB0006469 LMFA07070009_LMFA07070078_LMFA07070092 MJLXQSQYKZWZCB-OKLKQMLOSA-N
Thiamine pyrophosphate 14.51852686 424.0368002 C00068 HMDB01372_HMDB0001372_HMDB0062636 0 AYEKOFBPNLCAJY-UHFFFAOYSA-O
Phe/Cys/Arg 14.27833716 424.1891872 0 0 0 PDUVELWDJZOUEI-IHRRRGAJSA-N
Octadecenylcarnitine 7.784283617 425.3500081 0 HMDB13338 0 HITOYGLMAFIRNI-QHCPKHFHSA-N
Oleoylcarnitine 4.614308482 425.3501868 0 HMDB05065 0 ASTZXVSQSSBFOS-QHCPKHFHSA-N
Asp/Cys/Cys/Ser 16.66547981 426.0877543 0 0 0 OWWSLTOQAYKQJE-XAMCCFCMSA-N
ADP 14.76439971 427.0291582 C00008 HMDB0001341_HMDB01341 0 XTWYTFMLZFPYCI-KQYNXXCUSA-N
Stearoylcarnitine 7.780069635 427.3659109 0 HMDB00848_HMDB0000848 LMFA07070051_LMFA07070008 FNPHNLNTJNMAEE-HSZRJFAPSA-N
Cholesteryl acetate 3.995123287 428.3655274 C02530_C11509 HMDB0059643_HMDB12170_HMDB0003822_HMDB0062388_HMDB12168_HMDB0062390_HMDB0012168_HMDB0012170_HMDB03822 LMST01010232_LMST01010245_LMST01010204_LMST01010230 XUGISPSHIFXEHZ-JUTJDYIZSA-N
Asn/Leu/Pro/Ser 14.65502916 429.2220804 0 0 0 BBSHAFJMSDZBHX-CYDGBPFRSA-N
cytidine 5'-{[hydroxy(2-hydroxyethyl)phosphonoyl]phosphate} 13.82289271 431.0491676 0 0 0 ODFOOQGQRDVSPW-PEBGCTIMSA-L
Halosulfuron-methyl 17.57086443 434.0422103 C18442 HMDB0034859 0 FMGZEUWROYGLAY-UHFFFAOYSA-N
Asn/Leu/Pro/Pro 10.89416489 439.242902 0 0 0 KRRVNETWOIKMLT-AJNGGQMLSA-N
Guanosine diphosphate 17.49548932 443.024053 C00035 HMDB0001201_HMDB01201 0 QGWNDRXFNXRZMB-UUOKFMHZSA-N
Ala/Leu/Lys/Asp 13.36637645 445.2540552 0 0 0 AZHPCNGFXQJVKX-XUXIUFHCSA-N
CDP-Ethanolamine 16.03244844 446.0603794 C00570 HMDB01564_HMDB0001564 0 WVIMUEUQJFPNDK-PEBGCTIMSA-N
coelenterazine v 15.78115769 447.158957 0 0 0 NYDHAUJMUKSJRN-UHFFFAOYSA-N
N-Stearoyl tyrosine 4.590694363 447.3347686 0 HMDB0062343 LMFA08020100 YKWCFTGLODSOSB-VWLOTQADSA-N
4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide 15.12897551 448.1229615 0 HMDB0059970 0 GDEQVTXLETYPCM-GELMFUDPSA-N
sn-glycero-3-phospho-N-(palmitoyl)ethanolamine 4.758867767 453.2867793 0 0 0 FIXMIXZULLAMCB-HXUWFJFHSA-M
Asp/Met/Pro/Pro 9.758765288 458.1833559 0 0 0 HDWCHIJCCOAUCK-XUXIUFHCSA-N
Ala/Lys/Lys/Asp 14.19367142 460.2640375 0 0 0 PWDFZPWDQFGGLR-XUXIUFHCSA-N
Arg/Asp/Asp/Gly 16.82974728 461.1865176 0 0 0 RCUGDOJLDKYHPQ-CIUDSAMLSA-N
Asn/Asn/Gln/Ser 17.57768017 461.1865891 0 0 0 JXODQWCGQMSBTB-JBDRJPRFSA-N
LysoPE(18:1) 4.775445775 465.3217203 0 0 LMGP02060004 CDONWGCJDDHTLP-DJYGDJEFSA-N
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2,3-dihydroxy-2-methyl-1-phenylpropyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid 10.65944342 471.1681345 0 HMDB0133654 0 KQLIKUZHUAQIPE-UHFFFAOYSA-N
Asn/Glu/Ile/Pro 12.24954193 471.2331591 0 0 0 YWBARTZZUCVYGJ-YTORKDELSA-N
Ala/Ile/Arg/Ile 28.59878023 471.3160547 0 0 0 ANHYDBVVGFAXLD-QNILMXGZSA-N
CMP-N-trimethyl-2-aminoethylphosphonate 14.17166348 472.1123636 C05674 HMDB0060072 0 RNUGPSIGKYHQNQ-OJAKKHQRSA-O
Ala/Leu/Trp/Ser 7.824059652 475.2419111 0 0 0 CFRVITSOCWONOX-VKOGCVSHSA-N
sn-glycero-3-phospho-N-(linoleoyl)ethanolamine 4.70274699 477.2859058 0 0 0 SIFXNALWQVODIM-USWSLJGRSA-M
4-Methoxyglucobrassicin 15.19461649 478.0708703 C08423 0 0 IIAGSABLXRZUSE-UFRBAHOGSA-N
LysoPE(0:0/18:1) 4.679901058 479.3011411 0 HMDB11476_HMDB0011476_HMDB11506_HMDB0011475_HMDB0011505_HMDB0011506_HMDB11505_HMDB11475 LMGP02050039_LMGP02050004_LMGP02050064_LMGP02050040 CZYOFWNORPEFDG-KOIKXXGWSA-N
PC(15:1) 7.80372769 479.3012157 0 0 LMGP01070003 CORCYSWIDKFRAW-HIVNOOBXSA-N
LysoPC(P-16:0) 7.808139872 479.3370663 C04230 HMDB0010407_HMDB10407 LMGP01070006_LMGP01070004 HTZINLFNXLXRBC-CQLBIITFSA-N
Arg/Phe/Cys/Gly 11.10022801 481.2114203 0 0 0 GNKWLMWWVLFYPK-KKUMJFAQSA-N
LysoPC(15:0) 7.808305545 481.3160556 C04230 HMDB0010381_HMDB10381 LMGP01050016 RJZVWDTYEWCUAR-JOCHJYFZSA-N
LysoPE(0:0/18:0) 4.751943655 481.3162911 0 HMDB0011130_HMDB11129_HMDB0011129_HMDB11130 LMGP02050001_LMGP02050038 KIHAGWUUUHJRMS-JOCHJYFZSA-N
1-hexadecyl-sn-glycero-3-phosphocholine 7.811424153 481.3518156 C13903 0 LMGP01060012_LMGP01060010 VLBPIWYTPAXCFJ-UHFFFAOYSA-N
1-octyl-2-octyl-sn-glycero-3-phosphocholine 4.784040587 481.3527901 0 0 LMGP01040084 PZEXYAMTFPIFJP-XMMPIXPASA-N
Caffeoylferuloylspermidine 9.49182979 483.2361076 0 HMDB0038843_HMDB0033470 0 YUUGXIVVDZSRNR-MKICQXMISA-N
Ala/Glu/Glu/His 15.08268829 484.1916909 0 0 0 RNHYAZHWJPLGBE-BQUFFADESA-N
Asp/Cys/Ser/Tyr 16.29617661 486.1423389 0 0 0 IGYAEUBDNOEWGV-XUXIUFHCSA-N
Glucosylgalactosyl hydroxylysine 21.9631639 486.2061611 0 HMDB0000585_HMDB00585 0 UTIRJVJBKWSIOX-SRMFCGEKSA-N
Citicoline 15.09894163 488.1078899 C00307 HMDB0001413_HMDB01413 0 RZZPDXZPRHQOCG-OJAKKHQRSA-N
Asn/Leu/Lys/Asp 13.26425622 488.2590531 0 0 0 JMVLUKZRNMICOQ-XUXIUFHCSA-N
Asp/Leu/Lys/Asp 13.76699001 489.2431815 0 0 0 JOSPUNDYBRDCNW-XUXIUFHCSA-N
bathophenanthroline sulfonate 17.53460918 492.0441251 0 0 0 GTBSSZZGINYBDZ-UHFFFAOYSA-N
PE(19:1/0:0) 4.773389275 493.316925 0 0 LMGP02050019 QXOXODCLNBXHKD-ZXEGGCGDSA-N
PE(P-20:0) 4.670256293 493.3529246 0 0 LMGP02070004 GBHFCJJMZAWCCH-HFQDTZRISA-N
2-Palmitoylglycerophosphocholine 7.808993877 495.3323365 0 HMDB0061702_HMDB0240262 LMGP01050074 NEGQHKSYEYVFTD-UHFFFAOYSA-O
PE(19:0) 4.756828472 495.3324044 0 0 LMGP02050028 GEWUBFCXNZWHKH-HSZRJFAPSA-N
2'-Deoxy-5-hydroxymethylcytidine-5'-triphosphate 17.56392928 496.9992958 C11039 0 0 DLHNIFPAUZVLLA-XLPZGREQSA-N
Kaempferol 3-sulfate-7-alpha-arabinopyranoside 12.57005743 498.0481731 0 0 LMPK12111975 WQCLONBBNHKASY-KVHDQCBUSA-N
Ala/Met/Asp/Tyr 10.53002939 498.1791719 0 0 0 REAQAWSENITKJL-DDWPSWQVSA-N
Cys/Leu/Cys/Tyr 10.47477727 500.1768742 0 0 0 RRZUNEMZRLIYKH-QAETUUGQSA-N
Glu/Glu/Lys/Pro 16.11177568 501.2432959 0 0 0 WWTOBYDOJCBNLS-AJNGGQMLSA-N
LysoPE(0:0/20:4) 7.802761283 501.2849685 0 HMDB0011518_HMDB11517_HMDB0011487_HMDB11518_HMDB11487_HMDB0011517_HMDB11488_HMDB0011488 LMGP02050051_LMGP02050052_LMGP02050009_LMGP02050067 YWOCITMXHHTBAW-XSQXPFHXSA-N
Adenosine triphosphate 16.05498303 506.9958145 C00002 HMDB00538_HMDB0000538 0 ZKHQWZAMYRWXGA-KQYNXXCUSA-N
LysoPC(P-18:0) 4.714836742 507.3687992 C04230 HMDB0013122 LMGP01070009_LMGP01070008 WBOMIOWRFSPZMC-AYICAFKVSA-N
LysoPC(17:0) 7.793188673 509.3476518 C04230 HMDB0012108_HMDB12108 LMGP01050024 SRRQPVVYXBTRQK-XMMPIXPASA-N
PC methyl(16:0) 4.71491289 509.3480302 0 0 LMGP01020004_LMGP01020024_LMGP01020028 CKGYHPCQZHSHKS-XMMPIXPASA-N
LysoPC(O-18:0) 4.702245962 509.3845196 C04317 HMDB0011149_HMDB11149_HMDB0062689 LMGP01060014 XKBJVQHMEXMFDZ-AREMUKBSSA-N
Ala/Cys/Cys/Asn/Thr 16.4167287 510.1562265 0 0 0 LODWDEOJOJEKOX-ULFNMBANSA-N
6-{4-[-3-[(3-carboxy-5,6-dihydroxycyclohex-3-en-1-yl)oxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 14.33135029 512.1162131 0 HMDB0130151 0 KMOFHCINTGPGPT-DUXPYHPUSA-N
Asp/Phe/Pro/His 11.1769091 514.2171325 0 0 0 XOGKTPDSLHEBEA-VJANTYMQSA-N
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-oxobutyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid 9.55797723 515.1560158 0 HMDB0135692 0 ZVDRDJYIQOMVTC-UHFFFAOYSA-N
LysoPC(18:3) 4.774164812 517.3165301 C04230 HMDB10388_HMDB0010387_HMDB10387_HMDB0010388 LMGP01050038_LMGP01050128 MRTUWVDDQVMUCR-ACHCNROVSA-N
LysoPC(18:2) 4.730816173 519.332485 C04100_C04230 HMDB10386_HMDB0010386 LMGP01050034_LMGP01050035 SPJFYYJXNPEZDW-FTJOPAKQSA-N
Ala/Met/Trp/Asp 16.83089153 521.1952356 0 0 0 SKTRGYFCPXBCLS-JUKXBJQTSA-N
2-Oleoylglycerophosphocholine 7.804374065 521.3476534 0 HMDB0061701_HMDB0062651 LMGP01050080_LMGP01050082 SULIDBRAXVDKBU-SEYXRHQNSA-O
LysoPC(18:1) 4.69917567 521.3480604 C03916_C04230 HMDB10385_HMDB02815_HMDB0002815_HMDB0010385 LMGP01050114_LMGP01050029_LMGP01050032_LMGP01050030_LMGP01050079_LMGP01050138 YAMUFBLWGFFICM-PTGWMXDISA-N
2-acetyl-1-alkyl-sn-glycero-3-phosphocholine 7.80242249 523.3636519 0 HMDB0062195 LMGP01020046 HVAUUPRFYPCOCA-AREMUKBSSA-N
LysoPC(18:0) 4.658540598 523.3636788 C04230 HMDB0010384_HMDB11128_HMDB10384_HMDB0011128 LMGP01050028_LMGP01050026_LMGP01050076 IHNKQIMGVNPMTC-RUZDIDTESA-N
LysoPE(0:0/22:6) 4.600075418 525.2850615 0 HMDB0011526_HMDB0011496_HMDB11526_HMDB11496 LMGP02050013_LMGP02050060 TWBVHOYVCUOMJY-PAUXXPOVSA-N
Cys/Cys/Asn/Ser/Thr 16.8495397 526.1517732 0 0 0 IBIWZVCIJROORH-UJUJDDPLSA-N
LysoPE(0:0/22:5) 4.579546435 527.3013314 0 HMDB0011525_HMDB11495_HMDB0011524_HMDB0011494_HMDB0011495_HMDB11494_HMDB11525_HMDB11524 LMGP02050070_LMGP02050069_LMGP02050059_LMGP02050058 ZMHRXVSSWJALGN-GOGKNFEWSA-N
Ala/Glu/Ile/Pro/Thr 7.84445562 529.2743471 0 0 0 WMUYDCBTADWQHV-CRADAHJUSA-N
LysoPE(0:0/22:4) 4.559039873 529.3165178 0 HMDB11493_HMDB0011523_HMDB0011493_HMDB11523 LMGP02050014_LMGP02050057 VLFJNHPNIOTOOA-YMIVKDKMSA-N
Ala/Asp/Asp/Asn/Pro 14.3686028 530.1956765 0 0 0 YUNPHYOMKBITRZ-HTFCKZLJSA-N
Asp/Asp/Asp/Gly/Asn 17.13841203 534.1562811 0 0 0 MOFKIWFZFBCYPN-JBDRJPRFSA-N
Cys/Asp/Asp/Pro/Ser 3.887789622 535.1581327 0 0 0 GEZOPFVCTIPKBC-HTFCKZLJSA-N
1,4-beta-D-Glucan 3.888954358 536.1587774 C00760 _C00760 HMDB06944_HMDB0006944 0 LRQOQMWIEDQCHM-XCJASTIHSA-N
CDP-ribitol 16.16235752 537.0760713 C00789 0 0 DPJKHFICSGCNIR-HCYGEMCESA-N
N-(eicosanoyl)-tetradecasphing-4-enine 3.917991938 537.5121164 C00195 HMDB04949_HMDB00790_HMDB0000790_HMDB0004949 LMSP02010046_LMSP02010036_LMSP02010004 DLTXHYMYPKOZOA-TURZORIXSA-N
N,N'-Bis(g-glutamyl)-3,3'-(1,2-propylenedithio)dialanine 3.906964115 540.1548562 0 HMDB0038667 0 RYMQVKWYNXBGIX-UHFFFAOYSA-N
1-(eicosatetraenoyl)-sn-glycero-3-phosphoserine 4.233265075 545.2755692 0 0 LMGP03050007 XHWSRRGLFMDBOB-RRJHOXOUSA-N
LysoPC(20:3) 4.65184998 545.3474594 C04230 HMDB10394_HMDB0010394_HMDB0010393_HMDB10393 LMGP01050139_LMGP01050133 YHGXYYIGHBPDMX-BUTFDPNWSA-N
Cys/Cys/Asp/Asn/Pro 16.83180378 550.1517833 0 0 0 VGVRHSUQHGZUII-HTFCKZLJSA-N
LysoPC(20:0/0:0) 4.558170223 551.3950769 C04230 HMDB10390_HMDB0010390 LMGP01050045 UATOAILWGVYRQS-HHHXNRCGSA-N
Cys/Lys/Thr/Thr/Thr 13.8579492 552.2572439 0 0 0 YYUSXUFXPMICEF-ADHCLWAYSA-N
Deoxyrubroskyrin 9.284093633 558.1167809 0 HMDB0030866 0 ZXFJPTIAJDFMNM-UHFFFAOYSA-N
Cys/Cys/Asn/Gln/Thr 15.24919079 567.177447 0 0 0 GECFZUDXDMIHOG-FWXRFIIYSA-N
GDP-3,6-dideoxy-D-galactose 12.37659545 573.0874438 C05136 0 0 GRUFZTGABLSDFG-PHMHICHTSA-N
Montecristin 3.7530027 574.4949938 0 HMDB0029795 0 ULFROYYCMRNCTL-ACNZRUBCSA-N
dTDP-2,3,6-trideoxy-3-C-methyl-3-nitro--L-arabino-hexopyranose 9.262974502 575.0929939 0 0 0 HIECTRYZGJFAGV-FMVYZHRWSA-L
Lys/Met/Thr/Thr/Thr 9.534393443 580.2889204 0 0 0 UOWOUUOICYCHQG-DMSQCDIVSA-N
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(3,5-dihydroxyphenyl)-2-hydroxy-2-(3-hydroxy-4-methoxyphenyl)ethyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid 12.93637531 581.1689732 0 HMDB0134608 0 HRRMDWQGKZZZQR-UHFFFAOYSA-N
ADP-Mannose 17.06211025 589.082863 C06192_C00498 HMDB0006557_HMDB06369_HMDB0062621_HMDB0006369_HMDB06557 0 WFPZSXYXPSUOPY-RYRBFGMPSA-N
IDP-D-mannose 9.176365172 590.0647633 0 0 0 MDCWIRPAAZMRRI-UHFFFAOYSA-N
His/Asn/Arg/Ser/Ser 15.21367726 599.2760376 0 0 0 FEIUZMZKZIPZMA-YTFOTSKYSA-N
1-(hexadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol 3.748488423 602.5261206 0 0 LMGL02070023_LMGL02070011_LMGL02070004_LMGL02070024 MEBZUNIQLRMLRU-GXJVVETESA-N
Gallagic acid 15.87111124 604.0108137 0 HMDB0029275 0 FMQVGTFRDKFGPD-UHFFFAOYSA-N
Guanosine diphosphate mannose 17.68070712 605.0771555 C00394_C15925_C02280_C00096_C01581 HMDB0003351_HMDB0001163_HMDB03351_HMDB01163_HMDB0062759 0 MVMSCBBUIHUTGJ-GDJBGNAASA-N
Epigallocatechin 3,5-di-gallate 14.7906279 610.0951066 0 HMDB0039298_HMDB0038364_HMDB0039297 LMPK12020130_LMPK12020125_LMPK12020126_LMPK12020129_LMPK12020128_LMPK12020127 RKUDRJTZBDEGNP-YIXXDRMTSA-N
Oxidized glutathione 17.00306283 612.1519463 C00127 HMDB03337_HMDB0003337 0 YPZRWBKMTBYPTK-UHFFFAOYSA-N
7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-5-[1- -D- ribofuranosyl 5-phosphate]-D-ribitol 8.536288477 614.1722475 0 0 0 ASUOGKFKMDYVPM-UHFFFAOYSA-N
Cys/Cys/Asp/Phe/Lys 10.45779544 614.2209243 0 0 0 CVIATRGBDUMEMY-VMXHOPILSA-N
Cer(d18:1/22:1) 3.997840602 619.5899788 0 HMDB11775_HMDB0011775 0 YHMJTZZWEXBHQK-MUDOESHNSA-N
2'-phospho-cyclic ADP-ribose 17.5682322 621.0278761 0 0 0 FUQPZSKOSARDNY-KEOHHSTQSA-K
Cys/Phe/Pro/Arg/Thr 4.450165542 622.2881371 0 0 0 KSLYCUKLCFTIQD-WUEZWNDSSA-N
Cys/Cys/Met/Asn/Arg 10.25884403 625.2150046 0 0 0 CUTISVASVHBQEG-PEDHHIEDSA-N
Kaempferide 5-glucoside-7-glucuronide 14.033583 638.1474218 0 0 LMPK12113134_LMPK12110555_LMPK12110887 FBOLUQCMQZDDDO-GFHQIKDCSA-N
Cer(d18:1/24:1) 3.906830957 647.6210046 C00195 HMDB0004953_HMDB04953 LMSP02010009 VJSBNBBOSZJDKB-KPEYJIHVSA-N
Phe/Ile/Lys/Lys/Lys 3.864426808 662.4464821 0 0 0 KFTOTIQLZTUZOA-LSXSSXCESA-N
NAD 13.95081211 663.1089704 C00003 HMDB00902_HMDB0000902 0 BAWFJGJZGIEFAR-NNYOXOHSSA-O
N-(heneicosanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine 7.759378257 674.5361149 0 0 LMSP03020016_LMSP03020021_LMSP03020007 BPYVWEJRFMGSHH-PSALXKTOSA-N
SM(d18:1/14:0) 4.379111397 674.5363884 0 HMDB12097_HMDB0012097 LMSP03010035_LMSP03010028 KYICBZWZQPCUMO-PSALXKTOSA-N
N-(docosanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine 7.75397435 688.5520906 0 0 LMSP03020022_LMSP03020008 INTONJGGXIKSRI-YPDYIYJKSA-N
PC(14:1/15:0) 3.758719623 689.4991251 C00157 HMDB07933_HMDB0007901_HMDB07901_HMDB0007933 LMGP01011382_LMGP01011343_LMGP01011411_LMGP01010735_LMGP01011365_LMGP01011521_LMGP01011474_LMGP01011321_LMGP01011433 YKVGKTUIHABLLA-JUOLSMOWSA-N
Cys/Asp/His/Met/Trp 13.89058183 690.2259953 0 0 0 APUFFJWJHWARJG-SVXFZJLFSA-N
PC(17:0/12:0) 3.748359955 691.5145875 C00157 HMDB0007932_HMDB0007868_HMDB07868_HMDB07932 LMGP01011035_LMGP01011342_LMGP01011462_LMGP01011320_LMGP01010968_LMGP01011264_LMGP01010479_LMGP01011410_LMGP01011246_LMGP01011498_LMGP01010394_LMGP01010480_LMGP01010529 FKXLGHWVLBZNMB-PGUFJCEWSA-N
N-(tricosanoyl)-tetradecasphingadienine-1-phosphoethanolamine 7.750412972 700.5517172 0 0 LMSP03020041_LMSP03020057_LMSP03020045 GHOYZKFJGQWFEZ-IGUKYYCESA-N
PE(16:0/P-18:1) 4.051519397 701.5367665 C00350 HMDB0008952_HMDB08951 0 FCPBFHHIKXPHHN-CSTBBDSDSA-N
SM(d18:1/16:0) 7.742891307 702.5674113 C00550 HMDB10169_HMDB0061712_HMDB0010169 0 RWKUXQNLWDTSLO-GWQJGLRPSA-O
N-(tricosanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine 4.34836695 702.567578 0 0 LMSP03020017_LMSP03020023_LMSP03020010 DAJDHSUNMLBGKS-GWQJGLRPSA-N
PC(14:0/16:0) 4.159868277 705.5297185 C00157 HMDB0007965_HMDB0007934_HMDB0007869_HMDB07965_HMDB07869_HMDB07934 LMGP01010483_LMGP01011265_LMGP01010561_LMGP01010461_LMGP01010560_LMGP01010416_LMGP01010702_LMGP01010438_LMGP01010736_LMGP01010995_LMGP01010481_LMGP01010969_LMGP01010530_LMGP01010395 RFVFQQWKPSOBED-PSXMRANNSA-N
PE(14:0/20:3) 3.803807412 713.4992517 C00350 HMDB08929_HMDB08961_HMDB0008837_HMDB08868_HMDB08837_HMDB0008961_HMDB0008930_HMDB09089_HMDB0009154_HMDB0009121_HMDB09284_HMDB0008929_HMDB0009284_HMDB09154_HMDB0009349_HMDB0008836_HMDB09121_HMDB08836_HMDB0009089_HMDB09349_HMDB0008868_HMDB08930 LMGP02010904_LMGP02010600_LMGP02010041_LMGP02010659_LMGP02010047_LMGP02010417_LMGP02010570_LMGP02011219_LMGP02011224_LMGP02010685_LMGP02010442_LMGP02010874 XWFNQNWYEQUBPP-AXXMIQHMSA-N
Asn/Gln/Gln/Tyr/Tyr 9.796300268 714.2960025 0 0 0 OSHSPDPZZKYAOF-LSBAASHUSA-N
SM C16:1 7.726145093 714.5670941 0 HMDB0029216 0 ZKIVREDSEABFBU-NDBDZNEVSA-O
Cys/Glu/Phe/Arg/Tyr 10.35726748 716.2946473 0 0 0 MGIPWZNJSQXLGH-KEOOTSPTSA-N
N-(tetracosanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine 4.32452902 716.5828184 0 0 LMSP03020024_LMSP03020011 OMGHQYQULLCXMU-JXGHDCMNSA-N
PE(14:0/20:1) 4.036467625 717.5289013 C00350_C13877 HMDB0008958_HMDB0009055_HMDB09250_HMDB08958_HMDB09055_HMDB08926_HMDB0008834_HMDB0008926_HMDB0009250_HMDB0008990_HMDB08866_HMDB08927_HMDB08990_HMDB0008866_HMDB08834_HMDB0009218_HMDB0008927_HMDB09218 LMGP02010524_LMGP02010378_LMGP02010100_LMGP02010843_LMGP02010491_LMGP02010010_LMGP02010415_LMGP02010770_LMGP02010440_LMGP02010569_LMGP02010797_LMGP02011204_LMGP02010009_LMGP02010824_LMGP02010099_LMGP02010544_LMGP02010311_LMGP02011040_LMGP02010462 BPFXNETZQIVTNB-OBYUZFALSA-N
PC(13:0/18:1) 4.879463487 717.5292749 C00157 HMDB0007936_HMDB07936_HMDB0008000_HMDB08000 LMGP01010008_LMGP01011328_LMGP01010536_LMGP01011477_LMGP01011386_LMGP01011347_LMGP01011464_LMGP01011756_LMGP01010002_LMGP01011596_LMGP01011437_LMGP01011523_LMGP01010535_LMGP01011367 JLKJDPHPYLQTAM-PLOGQBHYSA-N
PE(18:3/P-18:1) 3.978176222 723.5200185 C00350 HMDB09150_HMDB0009182 0 LZKMZMYNPDCEHB-GPCLIJNSSA-N
Asp/His/His/Met/Trp 16.51865271 724.2755525 0 0 0 VVTWSKVSIQIBFT-GKKOWRRISA-N
PE(18:1/P-18:1) 4.068503962 727.5526607 C00350 HMDB0009050_HMDB09050 0 BIYXBOGKCFGRKR-NZWMGPRYSA-N
SM(d18:1/18:1) 7.723268808 728.5831486 C00550 HMDB12100_HMDB0012101 0 NBEADXWAAWCCDG-QDDWGVBQSA-N
SM(d18:2/18:0) 4.311186255 728.5842447 C00550 HMDB0012100_HMDB12101 LMSP03010050_LMSP03010051_LMSP03010029_LMSP03010048 NELGJAUZKNHZLS-NUIAMLAYSA-N
SM(d18:1/18:0) 7.723788707 730.5984076 C00550 HMDB0001348_HMDB01348_HMDB0062559 LMSP03010001 LKQLRGMMMAHREN-YJFXYUILSA-O
SM(d16:1/20:0) 4.333962095 730.5989702 C00550 HMDB0012088_HMDB12089 LMSP03010052_LMSP03010031 CYAOJEYKBPRRNW-YJFXYUILSA-N
PC(12:0/20:1) 4.122120822 731.5456159 C00157 HMDB0007904_HMDB0007872_HMDB08032_HMDB07904_HMDB0007873_HMDB08001_HMDB0008001_HMDB07969_HMDB08097_HMDB0008064_HMDB07873_HMDB0008032_HMDB08064_HMDB07872_HMDB0007969_HMDB0008097 LMGP01011525_LMGP01011757_LMGP01011389_LMGP01010567_LMGP01011582_LMGP01010492_LMGP01010566_LMGP01011439_LMGP01010490_LMGP01011329_LMGP01011479_LMGP01011413_LMGP01011805_LMGP01010882_LMGP01012145_LMGP01010883_LMGP01011500_LMGP01011352_LMGP01010493 BUFPMOFUFXIVNG-YWTUKGCKSA-N
PC(16:0/16:0) 4.624476322 733.5617016 C00157 HMDB0007871_HMDB07871_HMDB0000564_HMDB00564_HMDB0008031 LMGP01010488_LMGP01010397_LMGP01011080_LMGP01011062_LMGP01010489_LMGP01010565_LMGP01010564_LMGP01010704_LMGP01010970_LMGP01010537_LMGP01010997_LMGP01010418_LMGP01011267_LMGP01010463_LMGP01010444_LMGP01010739 KILNVBDSWZSGLL-KXQOOQHDSA-N
PE(15:0/20:0) 5.599184663 733.5617199 C00350 HMDB0009219_HMDB08899_HMDB09219_HMDB0008899 LMGP02011212_LMGP02010173_LMGP02010625_LMGP02011168_LMGP02010401_LMGP02010825_LMGP02010357_LMGP02010463_LMGP02011164_LMGP02010418_LMGP02010171_LMGP02010178 NJGIRBISCGPRPF-KXQOOQHDSA-N
Phe/Arg/Arg/Arg/Thr 3.662834518 734.4292371 0 0 0 ZPZUQQILHRTUKV-SICDYIMMSA-N
Cys/Gly/Trp/Trp/Trp 10.10343068 736.2777308 0 0 0 UPYXZKMZKYBICA-MKKRQWMVSA-N
PE(16:1/20:3) 4.832588155 739.5140652 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) 3.977478585 739.5141084 C00157 HMDB0008231_HMDB07943_HMDB0007943_HMDB08231 LMGP01011445_LMGP01011645_LMGP01011898_LMGP01011704_LMGP01011356_LMGP01011446_LMGP01011418_LMGP01011676 DPPYJZPUMHOJFQ-IASQADCASA-N
NADP 16.37060423 743.0754252 C00006 HMDB00217_HMDB0000217 0 XJLXINKUBYWONI-NNYOXOHSSA-O
N-(hexacosanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine 7.691254032 744.6139123 0 0 LMSP03020014_LMSP03020026 YNZSIZNIVWTGBU-MAJDXUCPSA-N
Cys/Asp/His/Trp/Trp 10.31439705 745.26493 0 0 0 KIUIMNPRQIPSAH-CPFNYCBMSA-N
PE(P-18:1/20:5) 3.946484962 747.5187427 0 HMDB11453_HMDB0011453 0 VGXSEFHXUNWPHA-NUKAGXKOSA-N
PE(14:0/22:0) 4.135333335 747.5767924 C00350 HMDB0009481_HMDB08932_HMDB0009220_HMDB0008991_HMDB09220_HMDB0008932_HMDB0060501_HMDB0008841_HMDB08991_HMDB08841_HMDB09481 LMGP02011240_LMGP02010097_LMGP02011179_LMGP02010992_LMGP02010304_LMGP02011163_LMGP02011230_LMGP02010550_LMGP02010772_LMGP02010270 RUGZHLOPROZNNS-LDLOPFEMSA-N
PE(20:4/P-18:1) 3.952610942 749.5355871 C00350 HMDB09447_HMDB0009447 0 IQSPCSIULMCRPM-ZAJUHDLGSA-N
PE(O-18:1/20:4) 3.959568 751.5516665 C00350 HMDB0005779_HMDB0011358_HMDB11358_HMDB05779 LMGP02030078_LMGP02030033_LMGP02030003 URPXXNCTXCOATD-FXMFQVEGSA-N
PE(P-18:0/20:3) 3.953666397 753.5657928 0 HMDB11384_HMDB0011448_HMDB0011384_HMDB11448 LMGP02030077_LMGP02030076_LMGP02030055 AFHNYJFSTNQXTK-MTROFRMRSA-N
SM(d18:1/20:1) 7.68763468 756.6143423 0 0 LMSP03010059_LMSP03010058_LMSP03010060 MDRFMTLYKHBJTF-NQYLGBTJSA-N
PE(15:0/22:2) 4.443192557 757.5619248 C00350 HMDB10565_HMDB08909_HMDB0010565_HMDB0008909_HMDB09549_HMDB0009549 LMGP02010646_LMGP02010338_LMGP02010805_LMGP02011075_LMGP02010553_LMGP02010850_LMGP02010879_LMGP02010609_LMGP02010580_LMGP02010776_LMGP02010471_LMGP02010501_LMGP02010331_LMGP02010830_LMGP02010667_LMGP02010333_LMGP02011045 ZHZTYDTVUSPVLX-UQZFHPPLSA-N
PC(14:0/20:2) 5.61235675 757.5619513 C00157 HMDB0008296_HMDB0007912_HMDB0007880_HMDB0008101_HMDB0007973_HMDB07912_HMDB0008068_HMDB0008004_HMDB0008328_HMDB07880_HMDB08133_HMDB08005_HMDB08296_HMDB07973_HMDB0008005_HMDB08101_HMDB0008133_HMDB08068_HMDB08328_HMDB08004 LMGP01010887_LMGP01011559_LMGP01011808_LMGP01010932_LMGP01011373_LMGP01010688_LMGP01010678_LMGP01010745_LMGP01010589_LMGP01011504_LMGP01010920_LMGP01011837_LMGP01010933_LMGP01010689_LMGP01010591_LMGP01010926_LMGP01011398_LMGP01012147_LMGP01011449_LMGP01011761_LMGP01012035_LMGP01010687_LMGP01010592_LMGP01010587_LMGP01011336_LMGP01010586_LMGP01010588_LMGP01010727_LMGP01010590_LMGP01010728_LMGP01010594_LMGP01010585 IRYMXEVDAKMFIF-YBLKGUNISA-N
SM(d16:1/22:0) 7.67665398 758.6291861 C00550 HMDB12102_HMDB0012102 LMSP03010061_LMSP03010005 XNBRFUCJENKXCT-SVLGDMRNSA-N
PE(37:1) 4.105135022 759.5767504 0 0 LMGP02010579_LMGP02010645_LMGP02010500_LMGP02010804_LMGP02010829_LMGP02010470_LMGP02010849_LMGP02010552_LMGP02010775_LMGP02010534_LMGP02011044_LMGP02011018_LMGP02010995_LMGP02010631 FJJABKKCKHMFRD-QCFYSATCSA-N
PC(14:0/20:1) 4.740387285 759.5768771 C00157_C13875 HMDB07879_HMDB0007879_HMDB07972_HMDB07971_HMDB0008003_HMDB08263_HMDB08295_HMDB08100_HMDB0008035_HMDB08003_HMDB0008100_HMDB0007971_HMDB08035_HMDB0008263_HMDB0007972_HMDB08067_HMDB0008067_HMDB07911_HMDB0007911_HMDB0008295 LMGP01010884_LMGP01010885_LMGP01011372_LMGP01010576_LMGP01011787_LMGP01011760_LMGP01011397_LMGP01010005_LMGP01010575_LMGP01011448_LMGP01011483_LMGP01011732_LMGP01011529_LMGP01012004_LMGP01010579_LMGP01010578_LMGP01011807_LMGP01011419_LMGP01010581_LMGP01010744_LMGP01011335_LMGP01011503_LMGP01012146 DMEBDXIQFIKNQR-OIJJMQLXSA-N
PE(15:0/22:1) 5.717727927 759.5770586 C00350 HMDB08908_HMDB0008908 0 MUWFEEOSXPAQIY-LQOXNGKESA-N
PE(22:1/15:0) 5.21529634 759.5771409 C00350 HMDB0009516_HMDB09516 0 REDKBACMQCHVMH-LQOXNGKESA-N
Ile/Arg/Arg/Arg/Tyr 3.688842992 762.4596068 0 0 0 VJEUYIRUIXIUAI-LHOYKQQOSA-N
PC(35:6) 3.957650273 763.5142827 0 0 LMGP01012098_LMGP01011455_LMGP01011931_LMGP01011362_LMGP01011710_LMGP01011566 VRRBNIYSTZBWNF-PSYSMSQMSA-N
PS(16:0/18:0) 3.766129573 763.5343142 0 HMDB12356_HMDB0112511_HMDB0012376_HMDB12376_HMDB0012356_HMDB0112295 LMGP03010854_LMGP03010870_LMGP03010850_LMGP03010906_LMGP03010865_LMGP03010938_LMGP03010924_LMGP03010888_LMGP03010895_LMGP03010932_LMGP03010912 UYGORIHCWHGAJE-AARKOHAPSA-N
SM(d17:1/22:0) 7.644224467 772.6453371 0 0 LMSP03010066_LMSP03010069_LMSP03010065_LMSP03010068_LMSP03010067 BEHLQMQPYDCEFC-QVDCKBILSA-N
PE(16:0/22:1) 4.098829687 773.5932237 C00350 HMDB09517_HMDB09255_HMDB0009064_HMDB0008973_HMDB09064_HMDB09224_HMDB08941_HMDB0009485_HMDB0009224_HMDB0009517_HMDB08999_HMDB09485_HMDB09223_HMDB0009255_HMDB0008941_HMDB0009223_HMDB08973_HMDB0008999_HMDB09031_HMDB0009031 LMGP02010143_LMGP02010997_LMGP02010138_LMGP02010136_LMGP02010585_LMGP02010141_LMGP02010535_LMGP02010810_LMGP02010780_LMGP02011020_LMGP02010137_LMGP02011046_LMGP02010139_LMGP02010512_LMGP02010852_LMGP02010135 XMJSNHMFTISTET-AFASEBMKSA-N
PE(P-40:5) 3.93141008 777.5672502 0 0 LMGP02030086 CVCZYWPCMUWTNS-IXKBFPPMSA-N
PC(14:0/22:4) 4.061969013 781.5615661 C00157 HMDB08623_HMDB0008013_HMDB0008462_HMDB08138_HMDB07983_HMDB0008623_HMDB0008106_HMDB08202_HMDB08429_HMDB08106_HMDB0008107_HMDB08398_HMDB0008042_HMDB08014_HMDB08203_HMDB0008074_HMDB0008202_HMDB0007983_HMDB08170_HMDB0008429_HMDB0008073_HMDB07889_HMDB0008138_HMDB08042_HMDB0008203_HMDB08107_HMDB08234_HMDB07982_HMDB0008398_HMDB08073_HMDB0008014_HMDB0007982_HMDB0008170_HMDB08462_HMDB0008365_HMDB08074_HMDB0007889_HMDB08169_HMDB08013_HMDB0008234_HMDB0008169_HMDB08365 LMGP01012151_LMGP01011491_LMGP01010930_LMGP01011603_LMGP01010773_LMGP01010937_LMGP01010927_LMGP01012178_LMGP01010924_LMGP01011652_LMGP01010897_LMGP01010949_LMGP01012068_LMGP01010921_LMGP01011056_LMGP01010939_LMGP01010774_LMGP01011049_LMGP01012138_LMGP01010007_LMGP01011378_LMGP01012174_LMGP01010955_LMGP01012195_LMGP01011873_LMGP01012136_LMGP01012150_LMGP01010898_LMGP01010629_LMGP01011711 UDOCLKXJVMJFLD-CCHOKCMJSA-N
SM(d18:2/22:1) 7.662213183 782.6297439 0 0 LMSP03010070 FMJPKVXVBYILLP-FTRJIJDXSA-N
PC(14:1/22:2) 5.917709488 783.5765011 C00157 HMDB0008397_HMDB08041_HMDB08072_HMDB0008168_HMDB08332_HMDB0008012_HMDB0008332_HMDB08591_HMDB0008040_HMDB0008137_HMDB07980_HMDB08397_HMDB08201_HMDB0008136_HMDB08364_HMDB0008201_HMDB08168_HMDB08012_HMDB07981_HMDB08136_HMDB0007981_HMDB0007921_HMDB0008041_HMDB08040_HMDB0008072_HMDB0008105_HMDB08105_HMDB07921_HMDB0007980_HMDB0008364_HMDB08137_HMDB0008591 LMGP01010624_LMGP01011589_LMGP01011682_LMGP01012168_LMGP01011406_LMGP01012149_LMGP01011872_LMGP01010628_LMGP01011766_LMGP01010895_LMGP01011490_LMGP01011842_LMGP01012038_LMGP01011568_LMGP01011588_LMGP01010622_LMGP01010896_LMGP01011651_LMGP01010893_LMGP01010770_LMGP01011624_LMGP01010771_LMGP01010627_LMGP01012194 LMYYUVAVNWPEPG-GXAHKNHCSA-N
PE(39:3) 5.578537003 783.5765101 0 0 LMGP02010588_LMGP02010617_LMGP02010704_LMGP02010889_LMGP02011080_LMGP02011050_LMGP02010814_LMGP02011002_LMGP02010784_LMGP02010732_LMGP02010919_LMGP02011001 LSOARDSVKKIZPU-BNSBBXAHSA-N
SM(d18:2/22:0) 7.647643195 784.6458538 C00550 HMDB0012104_HMDB12104 LMSP03010092_LMSP03010072 APNZBDYCMWLVNM-NWHASJFHSA-N
PE(39:2) 4.68339297 785.5919066 0 0 LMGP02010888_LMGP02010859_LMGP02010813_LMGP02011000_LMGP02010616_LMGP02010559_LMGP02011079_LMGP02011049_LMGP02010783_LMGP02010587_LMGP02011023_LMGP02010674 SEHASXPRKLRHPR-VZDDXLEPSA-N
PC(18:1/18:1) 4.060112233 785.5923678 C00157 HMDB0062690_HMDB07888_HMDB0008103_HMDB0008011_HMDB08590_HMDB08070_HMDB07920_HMDB00593_HMDB0008071_HMDB0008559_HMDB0008039_HMDB0000593_HMDB0008299_HMDB08135_HMDB0007979_HMDB0008590_HMDB08011_HMDB0008331_HMDB08559_HMDB0008070_HMDB08103_HMDB0007888_HMDB0007920_HMDB08039_HMDB0008135_HMDB07979_HMDB08071_HMDB08299_HMDB08331 LMGP01010841_LMGP01010851_LMGP01011469_LMGP01010836_LMGP01011405_LMGP01010890_LMGP01010892_LMGP01010857_LMGP01011489_LMGP01012133_LMGP01011841_LMGP01012037_LMGP01011567_LMGP01010876_LMGP01010862_LMGP01012148_LMGP01012163_LMGP01012219_LMGP01010868_LMGP01011737_LMGP01010866_LMGP01010766_LMGP01011377_LMGP01010858_LMGP01011812_LMGP01010865_LMGP01010873_LMGP01010966_LMGP01012007_LMGP01010871_LMGP01010860_LMGP01010837_LMGP01011538_LMGP01011765_LMGP01010764_LMGP01010849_LMGP01010765_LMGP01010855_LMGP01010935_LMGP01010853_LMGP01010768 SNKAWJBJQDLSFF-YEUCEMRASA-N
SM(d16:1/24:0) 7.622636 786.6609313 C00550 HMDB12103_HMDB0012103 LMSP03010073_LMSP03010006 ZMVICCPXQQIKAC-TWKUQIQBSA-N
SM(d18:0/22:1) 4.38467683 786.6615029 C00550 HMDB12092_HMDB0012092 0 DLCISSOZWVGBGP-KUMHYYHTSA-N
PC(P-16:0/22:4) 4.027336622 793.5978512 0 HMDB0011253_HMDB0011285_HMDB11317_HMDB11253_HMDB0011226_HMDB11226 LMGP01030045_LMGP01030090_LMGP01030012 DQZNSYOOQMCBDC-PZVMGWTJSA-N
SM(d17:1/24:1) 4.305146833 798.6609128 0 HMDB11696_HMDB0011696 LMSP03010074 POQOEIGODOXWFL-HIMVLHDZSA-O
PC(16:0/22:6) 4.032408603 805.5619532 C00157 HMDB08212_HMDB0008148_HMDB0008083_HMDB08148_HMDB08467_HMDB08179_HMDB08147_HMDB08022_HMDB0008434_HMDB0008212_HMDB08243_HMDB08178_HMDB08404_HMDB0008371_HMDB0008339_HMDB08403_HMDB08211_HMDB0008404_HMDB08024_HMDB08498_HMDB08116_HMDB08434_HMDB0008116_HMDB0008498_HMDB08499_HMDB0008022_HMDB0008467_HMDB0008178_HMDB0008499_HMDB08339_HMDB0008243_HMDB08370_HMDB0007991_HMDB07991_HMDB0008179_HMDB0008370_HMDB0008024_HMDB0008403_HMDB0008725_HMDB0008211_HMDB08083_HMDB08725_HMDB0008147_HMDB08371 LMGP01010653_LMGP01010652_LMGP01012175_LMGP01011662_LMGP01011909_LMGP01010844_LMGP01010908_LMGP01011115_LMGP01012141_LMGP01012137_LMGP01012212_LMGP01011051_LMGP01011721_LMGP01011057_LMGP01012200_LMGP01011881_LMGP01011691_LMGP01012216_LMGP01011880_LMGP01010907_LMGP01012179_LMGP01010650_LMGP01012140_LMGP01011851_LMGP01010944_LMGP01011116_LMGP01012171_LMGP01010943_LMGP01012201 IESVDEZGAHUQJU-ZLBXKVHBSA-N
PC(16:0/22:5) 4.024632045 807.5767192 C00157 HMDB08337_HMDB0008115_HMDB08146_HMDB08115_HMDB08466_HMDB0008369_HMDB08306_HMDB08497_HMDB0008337_HMDB08369_HMDB07990_HMDB0008306_HMDB08081_HMDB0008402_HMDB0008627_HMDB0008465_HMDB08177_HMDB0008082_HMDB08432_HMDB0008081_HMDB0008497_HMDB0008338_HMDB08139_HMDB08050_HMDB08210_HMDB08114_HMDB0008433_HMDB0008210_HMDB0008177_HMDB0008050_HMDB0007990_HMDB08627_HMDB0007989_HMDB08082_HMDB08242_HMDB0008139_HMDB0008146_HMDB08338_HMDB0008242_HMDB0008021_HMDB07989_HMDB08433_HMDB08021_HMDB0008114_HMDB08402_HMDB0008432 LMGP01012073_LMGP01012211_LMGP01012170_LMGP01011908_LMGP01010805_LMGP01011720_LMGP01010905_LMGP01011879_LMGP01011690_LMGP01012199_LMGP01010807_LMGP01012157_LMGP01011850_LMGP01012165_LMGP01011661_LMGP01011821_LMGP01011849_LMGP01011633_LMGP01011497_LMGP01012156_LMGP01012208_LMGP01011937_LMGP01010645_LMGP01010647_LMGP01010648_LMGP01010906 MWXAIAMSOXOQJK-JIXVGTEKSA-N
PI(16:0/16:1) 3.771431442 808.5114053 C00626 HMDB0009797_HMDB09779_HMDB0009779_HMDB09797 LMGP06010277_LMGP06010496_LMGP06010050_LMGP06010881_LMGP06010852_LMGP06010027_LMGP06010220_LMGP06010137_LMGP06010960_LMGP06010087_LMGP06010111_LMGP06010196_LMGP06010449_LMGP06010175 QAWXBJDYTIBLRK-KHSFEHQMSA-N
PE(41:4) 4.77094603 809.591972 0 0 LMGP02010791_LMGP02011010_LMGP02011119_LMGP02010956 VITOSVGJMSZUDA-WRIQGYDKSA-N
PC(16:0/22:4) 4.017985932 809.5926331 C00157 HMDB08368_HMDB08209_HMDB0008112_HMDB08464_HMDB0008336_HMDB08626_HMDB08113_HMDB0008305_HMDB08336_HMDB08049_HMDB08079_HMDB08431_HMDB08080_HMDB0008176_HMDB0008464_HMDB08401_HMDB0008431_HMDB0008079_HMDB08400_HMDB0008049_HMDB08112_HMDB0008304_HMDB08305_HMDB07988_HMDB08176_HMDB08241_HMDB0008241_HMDB08304_HMDB08273_HMDB0008080_HMDB0007988_HMDB08367_HMDB08145_HMDB0008145_HMDB0008368_HMDB0008401_HMDB08048_HMDB0008626_HMDB0008113_HMDB0008209_HMDB0008367_HMDB0008273_HMDB0008048_HMDB0008400 LMGP01011609_LMGP01010804_LMGP01012206_LMGP01012144_LMGP01012155_LMGP01011719_LMGP01011689_LMGP01011907_LMGP01012154_LMGP01011632_LMGP01010803_LMGP01010802_LMGP01011848_LMGP01011819_LMGP01012197_LMGP01011878_LMGP01010904_LMGP01011660_LMGP01011796_LMGP01010643_LMGP01010642_LMGP01011820_LMGP01012198_LMGP01012072 IRWRFKUTKSUFST-MDYGELLQSA-N
SM(d42:3) 7.615932605 810.6614303 0 0 LMSP03010080 TXFLWJQVQCDUDZ-BRUGZULGSA-N
SM(d18:2/24:0) 7.581240358 812.6769221 C00550 HMDB12107_HMDB0012107 LMSP03010081_LMSP03010007 DACOGJMBYLZYDH-GXJPFUDISA-N
SM(d18:1/24:0) 7.609314023 814.6905724 0 HMDB11697_HMDB0011697 LMSP03010008 QEDPUVGSSDPBMD-XTAIVQBESA-O
SM(d18:2/25:0) 7.575283625 826.6930318 0 0 LMSP03010082_LMSP03010083 PBROMOQAZGFDHQ-GPQOMLTASA-N
N-(pentacosanoyl)-sphing-4-enine-1-phosphocholine 7.541891127 828.709149 0 0 LMSP03010027_LMSP03010087_LMSP03010086 JONXXLXMISNQNG-BXMSAMRLSA-N
Co-[-(2-methyladenin-9-yl)]-Co-adenosylcobamide 5'-phosphate 26.8908836 830.805696 0 0 0 GNDYJBQEJDFKNL-ZMWWDFKYSA-J
PC(18:1/22:6) 4.021564528 831.5773666 C00157 HMDB08411_HMDB08410_HMDB08090_HMDB08633_HMDB0008186_HMDB08506_HMDB0008506_HMDB08442_HMDB0008090_HMDB0008410_HMDB0008633_HMDB0008729_HMDB08347_HMDB0008441_HMDB08632_HMDB08729_HMDB0008411_HMDB0008442_HMDB08379_HMDB0008219_HMDB08219_HMDB0008347_HMDB0008123_HMDB08186_HMDB0008632_HMDB0008379_HMDB0008154_HMDB08154_HMDB08123_HMDB08441 LMGP01012108_LMGP01010914_LMGP01011918_LMGP01011669_LMGP01011889_LMGP01010913_LMGP01010946_LMGP01011859_LMGP01012080_LMGP01012081_LMGP01011946_LMGP01010847_LMGP01011698 ZEAKXAXFIRHBSN-WDYLLCCDSA-N
PC(18:0/22:6) 3.999924627 833.5933101 C00157 HMDB0008440_HMDB0008631_HMDB08314_HMDB0008314_HMDB0008727_HMDB0008505_HMDB08089_HMDB08088_HMDB0008345_HMDB0008088_HMDB0008122_HMDB08376_HMDB0008057_HMDB08473_HMDB08121_HMDB08601_HMDB08727_HMDB0008377_HMDB08153_HMDB08251_HMDB08122_HMDB08345_HMDB08409_HMDB08631_HMDB0008089_HMDB0008376_HMDB0008121_HMDB08505_HMDB0008153_HMDB0008409_HMDB08440_HMDB0008251_HMDB08057_HMDB0008601 LMGP01012107_LMGP01010912_LMGP01011828_LMGP01010822_LMGP01010846_LMGP01010821_LMGP01011917_LMGP01012079_LMGP01011888_LMGP01011945_LMGP01010823_LMGP01011728_LMGP01011858_LMGP01011639_LMGP01012051 FAUYAENFVCNTAL-PFFNLMTBSA-N
PC(18:0/22:5) 4.00797991 835.6079694 C00157 HMDB08218_HMDB0008343_HMDB0008504_HMDB08375_HMDB08472_HMDB08313_HMDB08312_HMDB08629_HMDB0008250_HMDB08056_HMDB08055_HMDB08630_HMDB08504_HMDB08344_HMDB0008568_HMDB0008344_HMDB08407_HMDB0008055_HMDB0008439_HMDB0008185_HMDB0008056_HMDB08343_HMDB08120_HMDB08568_HMDB0008630_HMDB08250_HMDB08087_HMDB0008629_HMDB08600_HMDB08439_HMDB0008313_HMDB0008600_HMDB0008087_HMDB0008312_HMDB0008472_HMDB0008281_HMDB0008120_HMDB08185_HMDB0008599_HMDB08599_HMDB08281_HMDB0008407_HMDB0008218_HMDB0008375 LMGP01012191_LMGP01011887_LMGP01012050_LMGP01012188_LMGP01012225_LMGP01010816_LMGP01011697_LMGP01012204_LMGP01012231_LMGP01011668_LMGP01011727_LMGP01011800_LMGP01010818_LMGP01012160_LMGP01010911_LMGP01011613_LMGP01012214_LMGP01012020_LMGP01012183_LMGP01011857_LMGP01012078_LMGP01012049_LMGP01011827_LMGP01011916_LMGP01011944 GLPAGCOJQYNMCC-NEEAVLKMSA-N
PE(43:4) 4.002547853 837.622365 0 0 LMGP02011015_LMGP02011127 OUIAJKUGJABQIP-XONUPICHSA-N
SM(d18:1/26:0) 7.596098267 842.7213755 C00550 HMDB11698_HMDB0011698 LMSP03010010 VRAWSAPVSSLIRI-MVUJCARGSA-O
PS(20:4/22:6) 3.723973392 855.505066 0 HMDB0012449_HMDB12449_HMDB12439_HMDB0012439 LMGP03010978_LMGP03010839 KJECAXDORGQZQA-XRQJXPHHSA-N
Galabiosylceramide (d18:1/16:0) 7.769365845 861.6180712 C06126_C01290 HMDB0006750_HMDB06750_HMDB0004833_HMDB04833 LMSP0501AD01_LMSP0501AB03_LMSP0509AA01 HLIJNIKSBCIDGO-UAKVVYPDSA-N
1,3-alpha-D-Mannosyl-(1,2-N-acetyl-alpha-D-glucosaminyl)-1,2-alpha- D-mannosyl-1,2-alpha-D-mannosyl-D-mannose 18.09792202 869.3020335 C04923 0 0 JMTBNWRTXSLTIC-CDJUDSBSSA-N
METABOLITES_END
#END