#METABOLOMICS WORKBENCH Ghizal_20230723_215836 DATATRACK_ID:4181 STUDY_ID:ST002792 ANALYSIS_ID:AN004542 PROJECT_ID:PR001740
VERSION 1
CREATED_ON July 24, 2023, 8:29 am
#PROJECT
PR:PROJECT_TITLE Chemoproteomics validates selective targeting of Plasmodium M1 alanyl
PR:PROJECT_TITLE aminopeptidase as a cross-species strategy to treat malaria
PR:PROJECT_SUMMARY All current treatments for malaria are threatened by drug resistance, and new
PR:PROJECT_SUMMARY drug candidates that act on novel pathways are urgently needed. Here, we
PR:PROJECT_SUMMARY describe MIPS2673, a selective inhibitor of the Plasmodium M1 alanyl
PR:PROJECT_SUMMARY metalloaminopeptidase, which displays excellent in vitro antimalarial activity
PR:PROJECT_SUMMARY with no significant host cell toxicity. Biochemical assays revealed potent
PR:PROJECT_SUMMARY inhibition of recombinant Plasmodium falciparum (PfA-M1) and Plasmodium vivax
PR:PROJECT_SUMMARY (Pv-M1) M1 metalloaminopeptidases, with selectivity over other Plasmodium and
PR:PROJECT_SUMMARY human aminopeptidases. Orthogonal chemoproteomic methods based on thermal
PR:PROJECT_SUMMARY stability and limited proteolysis reproducibly identified PfA-M1 as the sole
PR:PROJECT_SUMMARY target of MIPS2673 in parasites from approximately 2,000 detected proteins.
PR:PROJECT_SUMMARY Furthermore, the limited proteolysis approach enabled estimation of the binding
PR:PROJECT_SUMMARY site on PfA-M1 to within ~5 Å of that determined by X-ray crystallography.
PR:PROJECT_SUMMARY Functional investigation by untargeted metabolomics further demonstrated that
PR:PROJECT_SUMMARY MIPS2673 inhibits the key role of PfA-M1 in haemoglobin digestion. Combined, our
PR:PROJECT_SUMMARY proteomics and metabolomics target deconvolution strategies provided unbiased
PR:PROJECT_SUMMARY confirmation of the on-target activity of a PfA-M1 inhibitor, and validated
PR:PROJECT_SUMMARY selective inhibition of this enzyme as a promising multi-stage and cross-species
PR:PROJECT_SUMMARY antimalarial strategy.
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 Chemoproteomics validates selective targeting of Plasmodium M1 alanyl
ST:STUDY_TITLE aminopeptidase as a cross-species strategy to treat malaria
ST:STUDY_SUMMARY All current treatments for malaria are threatened by drug resistance, and new
ST:STUDY_SUMMARY drug candidates that act on novel pathways are urgently needed. Here, we
ST:STUDY_SUMMARY describe MIPS2673, a selective inhibitor of the Plasmodium M1 alanyl
ST:STUDY_SUMMARY metalloaminopeptidase, which displays excellent in vitro antimalarial activity
ST:STUDY_SUMMARY with no significant host cell toxicity. Biochemical assays revealed potent
ST:STUDY_SUMMARY inhibition of recombinant Plasmodium falciparum (PfA-M1) and Plasmodium vivax
ST:STUDY_SUMMARY (Pv-M1) M1 metalloaminopeptidases, with selectivity over other Plasmodium and
ST:STUDY_SUMMARY human aminopeptidases. Orthogonal chemoproteomic methods based on thermal
ST:STUDY_SUMMARY stability and limited proteolysis reproducibly identified PfA-M1 as the sole
ST:STUDY_SUMMARY target of MIPS2673 in parasites from approximately 2,000 detected proteins.
ST:STUDY_SUMMARY Furthermore, the limited proteolysis approach enabled estimation of the binding
ST:STUDY_SUMMARY site on PfA-M1 to within ~5 Å of that determined by X-ray crystallography.
ST:STUDY_SUMMARY Functional investigation by untargeted metabolomics further demonstrated that
ST:STUDY_SUMMARY MIPS2673 inhibits the key role of PfA-M1 in haemoglobin digestion. Combined, our
ST:STUDY_SUMMARY proteomics and metabolomics target deconvolution strategies provided unbiased
ST:STUDY_SUMMARY confirmation of the on-target activity of a PfA-M1 inhibitor, and validated
ST:STUDY_SUMMARY selective inhibition of this enzyme as a promising multi-stage and cross-species
ST:STUDY_SUMMARY antimalarial strategy.
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 - 73_irbcs_p_1 treatment:MIPS2673 cell_type=iRBC; RAW_FILE_NAME=73_irbcs_p_1
SUBJECT_SAMPLE_FACTORS - 73_irbcs_p_2 treatment:MIPS2673 cell_type=iRBC; RAW_FILE_NAME=73_irbcs_p_2
SUBJECT_SAMPLE_FACTORS - 73_irbcs_p_3 treatment:MIPS2673 cell_type=iRBC; RAW_FILE_NAME=73_irbcs_p_3
SUBJECT_SAMPLE_FACTORS - 73_irbcs_p_4 treatment:MIPS2673 cell_type=iRBC; RAW_FILE_NAME=73_irbcs_p_4
SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_p_1 treatment:DMSO cell_type=iRBC; RAW_FILE_NAME=DMSO_iRBC_p_1
SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_p_2 treatment:DMSO cell_type=iRBC; RAW_FILE_NAME=DMSO_iRBC_p_2
SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_p_3 treatment:DMSO cell_type=iRBC; RAW_FILE_NAME=DMSO_iRBC_p_3
SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_p_4 treatment:DMSO cell_type=iRBC; RAW_FILE_NAME=DMSO_iRBC_p_4
SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_p_5 treatment:DMSO cell_type=iRBC; RAW_FILE_NAME=DMSO_iRBC_p_5
SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_p_6 treatment:DMSO cell_type=iRBC; RAW_FILE_NAME=DMSO_iRBC_p_6
SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_p_7 treatment:DMSO cell_type=iRBC; RAW_FILE_NAME=DMSO_iRBC_p_7
SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_p_8 treatment:DMSO cell_type=iRBC; RAW_FILE_NAME=DMSO_iRBC_p_8
SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_p_9 treatment:DMSO cell_type=iRBC; 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 MIPS2673 for 1 h, after which metabolites were extracted. During
CO:COLLECTION_SUMMARY the drug incubation period parasites were at 37°C under a gas atmosphere of 94%
CO:COLLECTION_SUMMARY N2, 5% CO2 and 1% O2. All samples were centrifuged at 650 g for 3 min, the
CO:COLLECTION_SUMMARY 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 MIPS2673 for 1 h, after which metabolites were extracted. During
TR:TREATMENT_SUMMARY the drug incubation period parasites were at 37°C under a gas atmosphere of 94%
TR:TREATMENT_SUMMARY N2, 5% CO2 and 1% O2. All samples were centrifuged at 650 g for 3 min, the
TR:TREATMENT_SUMMARY 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 MIPS2673 for 1 h, after which metabolites were extracted. During
SP:SAMPLEPREP_SUMMARY the drug incubation period parasites were at 37°C under a gas atmosphere of 94%
SP:SAMPLEPREP_SUMMARY N2, 5% CO2 and 1% O2. All samples were centrifuged at 650 g for 3 min, the
SP:SAMPLEPREP_SUMMARY 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 (150 x 4.6mm,5um) equipped with a guard (SeQuant,Merck)
CH:SOLVENT_A 100% water; 20 mM ammonium carbonate
CH:SOLVENT_B 100% acetonitrile
CH:FLOW_GRADIENT 0% B to 50% B over 15 min, then to 5% B at 18 min until 21 min, increasing to
CH:FLOW_GRADIENT 80% B at 24 min until 32 min.
CH:FLOW_RATE 0.3 ml/min
CH:COLUMN_TEMPERATURE 25
#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 peak height
MS_METABOLITE_DATA_START
Samples 73_irbcs_p_1 73_irbcs_p_2 73_irbcs_p_3 73_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 treatment:MIPS2673 treatment:MIPS2673 treatment:MIPS2673 treatment:MIPS2673 treatment:DMSO treatment:DMSO treatment:DMSO treatment:DMSO treatment:DMSO treatment:DMSO treatment:DMSO treatment:DMSO treatment:DMSO
1H-Indole-3-acetamide 238585 217392 828408 463868 630816 100915 730411 1167192 636979 478586 129992 175138 510625
Chorismate 152738 185879 258302 215404 143317 97611 186679 161176 109768 127123 138612 128728 162874
Ferulic acid 4-sulfate 0 68449 172691 81847 191649 57168 124446 122412 214414 232330 0 227844 67939
Kynurenine 0 107444 107026 0 37673 144072 88547 199518 279786 108821 0 85763 0
Inosine 216143 157644 659908 364014 324032 316408 1337869 599161 878094 1008027 239477 173122 327287
thioacetazone 63655 63139 71654 68980 73165 50998 32636 38556 33518 22350 42831 43827 40708
2-(4-sulfophenyl)butyrate 48198 75132 57571 63424 88191 97739 62299 0 27090 0 30283 33770 25097
dIMP 1122398 812270 541262 698227 905074 515004 1768678 1065166 1277072 1481692 1207687 985754 1131649
6-Hydroxyl-1,6-dihydropurine ribonucleoside 233365 236746 310699 210757 111397 122926 226943 284231 305728 310128 261838 225335 188217
Adenosine monophosphate 3364455 4665005 5557097 3696445 2550342 4550285 10595683 8248633 18101794 7897584 4059205 4545717 3740269
Asn/His 138128 134168 145425 140267 44695 35453 14596 20534 50454 67880 42187 42206 22525
2-(4-Methyl-5-thiazolyl)ethyl butanoate 155002 132604 114961 145933 56646 70436 105128 110509 70819 61363 63200 63763 66639
Biotin 35343 43187 48831 33230 38803 30094 42977 77113 81358 44455 42967 31208 35693
Thr/His 53783 55262 36612 52944 0 0 0 0 0 0 0 0 0
1-O-malyl-beta-D-glucose 0 0 453941 51609 415980 51619 574754 369744 750684 873000 0 317986 88198
Biotin amide 834947 1068327 755310 426106 581961 681178 584390 1005614 651835 778452 1405198 852691 405395
Ala/Gly/Pro 98570 78222 62821 74293 0 24208 23024 68596 77805 0 0 0 0
Cys/Gly/Pro 2209768 2129058 1959115 1350125 2033997 2563944 1752227 1457543 2256026 1674761 2952625 2041148 1205648
Linatine 106001 132516 150420 77662 141289 169796 113873 172585 396566 177294 145408 142578 63449
N2-gamma-Glutamylglutamine 168609 93025 144160 126062 154955 128499 55138 46764 51405 51251 150890 101522 45615
Ala/Asp/Ser 261335 196555 471424 382634 648938 348730 343564 261909 205432 225848 295507 197935 426205
glutathione sulfinate 3501327 3478217 7329359 3615208 3873033 3391274 5938525 6025437 4305151 4712191 4454201 3238487 3519386
Neotussilagine 168376 269586 348152 254697 136680 175913 105185 301684 243747 249661 179153 219306 182761
malyl alpha-D-glucosaminide 17109 42188 77240 31572 50659 63441 52980 80581 36322 33916 19315 20432 107237
Val/Pro 63563 49215 27241 46531 0 0 0 0 13902 0 0 0 0
2'-Deoxy-5-hydroxymethylcytidine-5'-triphosphate 214259 302410 396993 242941 221267 265028 126138 249010 174651 145213 265628 251501 248316
N-(L-Arginino)succinate 658921 720884 815101 555646 475472 450015 545672 1125171 1161099 838478 824356 635606 451259
Met/Ala/Gly 2332643 3196000 1329496 1190688 1861760 2123816 1403478 1243638 1115173 1525132 2863566 2777005 1076298
Gamma glutamyl ornithine 85406 94646 89401 42920 89193 91996 85406 92060 104480 92692 89819 108302 45448
Capryloylglycine 62385 125340 197200 135810 90452 42471 47400 66636 76303 62150 80292 85876 169903
Propionylcarnitine 1169746 4710264 5694533 2986733 3014977 4549027 3856786 4171634 5696092 3731705 1512416 3898501 3183481
Ile/Thr 0 223961 194561 180095 0 0 0 0 0 0 0 0 0
Lys/Asn 189422 126735 119459 153062 0 0 0 10366 0 16314 21370 17779 8905
Asn/Arg 131602 87035 87626 92949 0 0 0 0 0 12922 0 0 0
Lys/Thr 185543 143510 146400 141760 13297 0 0 0 0 16696 23021 0 12530
Chlordane 78583 84214 52933 55820 94175 76073 57120 54376 52300 60036 64505 74243 71707
Quinaldic acid 161614 83518 534462 129883 404810 87728 539234 566191 720028 142029 10548 94200 133864
Kynurenic acid 0 0 0 0 0 0 11473 35029 22581 0 0 0 0
2-Aminonaphthalene 163767 240524 348594 215919 144273 208875 225173 327324 230339 229670 246514 228721 181133
Brassicanal A 76622 95015 107463 99108 142923 109004 45683 50480 39067 39963 87113 83725 79470
Tryptophan 6158375 9055033 9213789 6992517 6737149 7522994 7706022 10055693 8444126 8288644 7587151 6856088 6857890
5-Hydroxy-L-tryptophan 441748 730664 1231700 539763 653776 530340 653269 903358 655171 726924 533524 425139 563149
N'-Formylkynurenine 21785 44613 103579 44678 58542 55179 70294 87112 120675 54550 24750 38593 27035
(2R,3S)-Piscidic acid 1257426 1958096 2687896 1586467 886775 1261345 2655379 4325096 3642442 2505660 1528829 1267298 998176
cycloguanil 102302 119353 85896 59272 115977 117404 126671 160191 151107 116907 111561 101017 108841
alanyl-L-alpha-thiophenylglycine 1000609 976581 1054098 479206 804858 865307 1222804 1145899 995378 984493 1283798 851139 470686
5'-Methylthioadenosine 4334093 5574204 4526408 2732310 2250223 1500758 3932440 9824853 8970362 7276528 4037885 4307336 3894874
Pro/His 158236 139087 153506 103197 19029 11759 0 0 21379 27859 17462 23379 21909
N-Ribosylhistidine 76711 160721 158798 109311 134770 156975 224116 200771 194095 144886 91796 129294 102677
Val/His 211534 190863 240576 176639 27178 64591 0 22047 0 44148 35747 62225 25505
Ala/Asn/Asp 89211 120372 111828 74422 40506 42042 97079 102616 67691 121488 128854 108705 67994
cytidine 5'-{[hydroxy(2-hydroxyethyl)phosphonoyl]phosphate} 199173 225066 201697 169964 119276 135816 178894 241610 256674 212935 194243 172772 159064
Ophthalmic acid 56655 305014 130636 126582 314005 340886 239538 179001 218441 144731 48375 299512 142112
Homoglutathione 221267 395516 476365 217743 217494 286559 312722 405245 317316 373445 249819 366863 241705
Glu/Ala/Ser 312031 247459 710264 517443 908425 438428 446432 399792 274699 310039 493800 317604 453594
Heterodendrin 2973987 4893501 7171834 4334924 1865588 2356878 4609669 5190170 4269379 3787777 3983025 3601114 3392563
N-(1-Deoxy-1-fructosyl)proline 45870 134242 121040 58672 166910 46590 179064 101677 86452 162599 66640 238135 123414
Ile/Pro 3283811 4194451 5188928 3523206 3621125 3023668 3108309 4103808 4090360 5078418 4728465 3159973 2898137
N-Acetylneuraminic acid 9-phosphate 262469 434638 630065 436774 332829 402569 373530 1065617 1358662 991551 222033 370703 339922
Serotinose 269799 434629 574614 318065 204071 284416 372675 513504 572026 521163 318314 511535 322962
Lys/Pro 685750 676547 582695 602403 203847 136065 55496 69221 72662 207641 178857 145560 174715
Ile/Cys/Gly 801020 959740 638246 740207 922891 1087172 670117 591445 529238 887963 685391 966557 490339
Glu/Lys 315707 145661 167401 162224 47024 43624 52362 61589 40311 49849 72087 40812 34075
Glu/Arg 142826 62008 61581 78821 26713 21839 0 0 11443 17381 28345 28795 20160
Tecostanine 333470 414091 230634 150785 204254 261702 268077 392773 310659 351757 288923 313781 117506
Butyrylcarnitine 284173 688429 1079096 678884 448771 743515 429117 493884 334650 377106 382581 739769 667667
Hydroxybutyrylcarnitine 449429 900272 745270 441004 353982 415432 555976 571243 588682 507822 664649 834452 459238
tunicamine 0 150428 187415 0 162496 32603 122631 168742 296180 252332 0 238055 33996
Ile/Val 472628 363788 325029 326282 0 0 0 0 0 0 0 0 0
Lys/Ala/Gly 104968 83283 92538 75247 0 9394 0 0 0 14494 15035 9011 10235
Val/Arg 82309 81509 61920 76337 0 0 0 0 0 0 0 0 0
cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene 1040346 1928125 2236442 1026316 762833 1255140 1797010 2608540 1888481 1481889 1037101 1413291 1226612
phenyl sulfoxide 2637170 2521648 1489086 1434517 2257132 1970289 1506654 1184103 1213095 1905122 2173499 1592769 1870548
1-(Methylthio)-5-phenyl-1-penten-3-yne 53076 77914 129160 46521 36622 100350 81939 124053 295981 126830 54295 59676 47512
3-Oxo-carbofuran 0 0 47666 0 32923 0 19799 68997 47473 26681 0 0 0
3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-3-hydroxypropanal 0 0 24229 0 81293 94518 252341 353454 208007 203185 0 13120 20499
N-Acetylvanilalanine 487783 288603 458694 281070 236738 265858 273736 182778 207162 280976 393104 366783 511073
His/His 142857 136918 137543 132488 118713 127689 74654 88292 69230 142514 93137 110419 53947
Asp/Gly/His 0 63389 0 0 129528 0 163280 121341 439707 419915 0 223671 0
3-(Dimethylamino)propyl benzoate 54641 53705 36784 26038 9154 12411 68377 947726 71759 36086 56460 59129 34478
Cerulenin 2206788 2644908 220008 178121 281527 292410 697338 814969 195965 146607 3427428 2324077 195106
Ala/Asp/Pro 128868 141642 155480 179390 56504 109772 155847 160444 302144 90373 45154 53225 44609
Asp/Pro/Ser 0 18592 0 0 0 0 0 0 46346 36141 0 39253 0
Slaframine 4207497 4860185 7581915 5142126 3764885 3852752 5646540 7187144 5206683 6497740 6566670 5132963 4332161
His/Leu 143352 179422 169008 129105 31665 0 0 0 29773 35822 0 25416 0
Ala/Asn/Pro 22532 0 18550 24515 0 0 0 0 25994 0 0 0 0
Thr/Ala/Pro 269662 183693 192882 198450 65350 44569 0 28534 0 83386 65508 55702 52366
Glu/Ala/Thr 38866 47882 0 0 58485 69369 67429 85715 34538 32457 58363 48364 0
Aspartylglycosamine 596364 755091 619961 377318 322878 363636 548914 640982 666341 763766 743449 666950 376612
Lys/His 830585 603856 594291 710676 118347 82986 25604 38147 49962 134548 111356 120056 90109
N-(3-oxooctanoyl)-L-homoserine 131053 196249 342596 206078 156051 183836 175059 211337 122376 106930 172954 191945 203354
Ala/Ala/Ala/Ser 857838 1107884 1353704 829558 611631 731000 808397 928642 1066745 1098818 931067 931271 797451
Asp/Gly/Arg 153921 219814 310237 213418 130436 152597 311817 350197 282126 246859 194681 211515 150149
Neohesperidose 132208 163784 224566 157433 176924 169667 164058 134447 116023 150525 180415 162027 154169
Ile/Ala/Ser 113855 49973 47700 54880 0 0 0 0 0 0 0 0 0
2-Methylbutyroylcarnitine 222320 397090 331000 176804 279556 364252 270301 291514 283767 275439 265415 360180 215787
hydroxyisovaleroyl carnitine 1607463 2526259 2900082 1502738 1814558 1665533 1274256 1566415 1830675 1656491 2273273 2219341 1740692
Leu/Leu 121117 122788 228623 190949 0 0 0 0 0 0 0 0 0
8-methylthiooctylhydroximoyl-L-cysteine 553674 622882 943353 520931 604490 642545 541360 583672 591296 660651 711527 655496 579193
Ile/Lys 128694 135107 129595 90959 23611 0 0 0 0 28103 25092 16635 0
Ile/Arg 118998 196531 181298 129911 0 0 0 0 0 0 0 0 0
dibenzothiophene-5-oxide 264653 444562 415750 211383 263121 402226 356568 516721 460763 485812 244979 344290 303808
gamma-Fagarine 101009 109460 95032 59690 117542 101903 212799 181787 112823 120487 107829 87552 126355
5-[5-(Methylthio)-4-penten-2-ynyl]-2-furanacrolein 60093 77405 87069 71938 57474 97865 116680 159989 94221 92284 83066 61756 80609
Halosulfuron-methyl 128696 187161 212688 129310 143472 135690 221018 270957 181118 191538 212225 173049 189747
(indolylmethylthiohydroximoyl)-L-cysteine 226016 167920 104168 118211 233522 104473 48787 0 52755 48674 317386 255744 141356
Phe/Asn 10982 8980 0 0 0 0 0 0 0 0 0 0 0
benzoyl-L-arginine 490641 406249 345080 223663 0 0 0 0 0 0 0 0 0
4-Heptyloxyphenol 90737 69422 94627 84035 89274 70231 83209 86204 73710 83912 84962 74058 78526
Glu/Ala/Pro 82852 78915 100320 103037 35611 35439 55674 99762 182070 85010 42761 40301 29608
Lactoylglutathione 34596 93370 144256 28066 0 226603 157564 529481 559312 302865 36692 98656 33592
Cysteineglutathione disulfide 382584 693095 400084 819870 663120 462358 965481 1034526 4008428 1262036 212650 518779 474080
tridecadienoic acid 728950 1412566 113545 254733 158684 305542 771482 364125 468447 202741 340555 268663 77130
Glu/Ala/Val 139571 139028 202534 141234 39424 68261 46378 83926 82329 69341 75793 32245 68876
Ala/Thr/Ala/Ser 61042 64736 100745 69936 55985 51383 84689 86981 70565 78065 66848 62923 63908
Hydroxyhexanoycarnitine 140867 196897 213678 119378 68384 118554 107954 143447 85619 193448 160701 166126 108981
Lys/Val/Gly 140712 167238 170514 120717 0 0 0 0 0 0 0 0 0
Lys/Thr/Ser 115166 133636 360602 258098 246518 245841 287339 331761 95375 107431 135115 123265 234985
3-Amino-6H-dibenzo[b,d]pyran-6-one 231424 246425 245648 192856 298228 292877 564759 496778 253790 324416 254337 227013 328094
Nitisinone 379631 426446 839463 613132 398302 451152 712009 726160 304499 432207 544279 586239 530665
Gentisin 0 412717 1275920 461498 402307 489463 699427 1053012 624776 704959 0 411960 378857
aeruginosin A 186603 216083 158866 143443 139659 117149 387487 430526 307909 237723 232734 176731 180512
Murrayanine 115210 146201 104621 92357 141667 110732 221783 245749 232195 235011 171138 149869 146744
cis-Resveratrol 3-sulfate 179579 173030 161611 157036 90320 122497 216785 197494 221595 181898 112124 148715 131450
Vulgaxanthin-II 58954 45570 68409 115061 54892 38847 291489 73374 143542 218437 75238 63953 96559
Triadimenol 54564 59588 34783 23064 37496 11717 52937 110757 127675 71925 57624 54477 60916
Lenticin 6855848 11483025 7968166 4690291 2245252 3155625 39534424 39102692 36303872 32822328 9601579 11506117 3708947
N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole 22527 34153 30532 0 0 0 124680 164788 242746 114077 37290 22266 24016
Chlorambucil 62009 123459 99301 113287 105975 66364 154102 173519 148680 129459 72031 84222 96685
Ala/Gly/Tyr 86570 68171 46037 79220 0 0 0 0 0 0 0 0 0
4-coumaroyl-3-hydroxyagmatine 21868 31144 27968 14224 10067 0 55734 151335 116360 56697 24271 25240 16377
Glu/Asp/Val 50584 31775 35573 54254 0 0 0 0 0 18129 0 13981 0
Ala/Ala/Ala/Pro 0 0 0 0 0 0 0 0 0 0 0 0 0
Ala/Pro/Ser/Ser 153382 166618 86982 132981 50537 95154 94074 42227 31780 90384 209724 148677 86508
Ala/Thr/Ala/Asp 290158 286118 360422 305810 186815 148952 0 141101 153756 213840 219158 96088 196905
Asp/Thr/Cys/Cys 0 20595 40466 20168 11882 59611 38900 52101 84997 74885 12867 15840 17345
CDP-ribitol 63014 83988 61824 63264 31497 36152 67406 76336 127741 113857 76714 70216 52466
Glu/Met/Thr 92285 104044 47810 47215 48329 85519 230716 142022 136479 46039 118227 60000 38759
Asn/Thr/Cys/Ser 221242 291854 301500 140963 241743 220638 80757 127682 163800 204337 373507 209006 71314
N-Acetyllactosamine 643494 887855 1575106 966823 712392 765640 730534 988486 1001422 1012516 743253 725234 967965
Ala/Met/Cys/Cys 0 0 0 0 0 0 26201 92782 68969 20397 0 0 0
Asn/Lys/Gly/Gly 47314 74194 114342 66772 67791 57529 64219 74816 74318 84461 68924 51611 64999
Ile/Gly/Lys 115039 148216 142563 81216 0 0 0 0 0 0 0 0 0
Xestoaminol C 274463 284209 263959 212837 141236 102130 105885 218468 204080 107761 340563 229327 170849
Nigakinone 143686 155048 94297 92038 129608 103308 171003 163354 122637 136670 180332 133998 169045
Chlorosesamone 59114 51794 168071 61333 106359 60298 89483 81090 195723 131560 96805 53715 64465
Prosulfuron 113865 98018 98212 69561 55140 117742 84817 109107 91309 136857 103844 89515 101604
(1,3-diphenylpropoxy)sulfonic acid 823015 1024937 1503655 947567 879667 992118 1389856 1685252 1043062 1088571 1000701 858736 919296
Salicyluric beta-D-glucuronide 0 375267 1708787 1115492 942497 924071 1245610 2490090 1865676 2334249 0 470789 1102664
Trp/Asn 182813 142407 170725 120620 54685 49938 0 0 0 46538 60950 38144 47259
Ile/Tyr 26443 45732 49778 17953 0 0 147229 179964 180699 149670 44591 39699 19049
Ngaione (-) 162998 161335 191888 155875 219703 214117 157649 187307 151715 159190 136117 153051 139112
Lys/Phe 49532 50533 57026 34866 0 0 0 0 0 0 0 0 0
Glu/Glu/Pro 584888 340634 254642 497733 116454 106403 131077 180183 293687 172009 124762 109446 82758
Phe/Arg 185960 175091 176944 155130 0 0 0 0 0 0 0 0 0
Arg/Tyr 863354 917673 851864 667919 245615 194677 0 42301 46527 200799 180347 155161 147640
CDP-glucose 0 56357 34234 0 0 65880 131103 103464 302696 85835 17120 67416 25200
Ala/Val/Gly/Pro 41670 66575 36036 70086 0 0 0 0 16408 0 0 0 0
Ala/Val/Asp/Ser 151590 98309 111484 132918 0 0 0 0 0 21515 0 0 0
Ala/Leu/Ala/Ala 0 0 0 0 0 0 0 0 0 0 0 0 0
Ala/Lys/Ala/Ala 1050526 1187198 948190 1033913 238990 141897 0 0 47239 347978 216126 270640 174705
3,3',7-Trihydroxy-4'-methoxyflavone 105127 111371 59977 61133 94540 70843 70695 49124 58911 117510 112717 101313 90889
BPH-674 91407 98968 101270 87701 74610 84621 90902 113436 154170 86754 70388 81484 70163
2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole 70354 58841 43405 35216 8212 0 25718 34811 0 0 26474 0 24082
Trp/Cys/Gly 174145 239124 255328 122651 195484 178239 275561 290156 459900 388726 236213 193804 113907
Met/Phe/Gly 36769 82108 88083 26546 0 58127 72052 87061 90106 67631 29602 31653 0
Dihydrozeatin-O-glucoside 270638 363444 368080 284282 252082 311938 150927 318216 410671 475053 314627 269221 247458
Ala/Cys/Cys/Cys/Asn 89078 61904 71998 53346 61549 84772 73044 74966 44944 56209 86216 51458 49192
Prosopinine 216413 403164 151584 171628 1722122 445878 127046 302130 81371 200967 263250 509759 259290
Longifolonine 1197770 644644 1044838 732998 868676 639906 773103 633265 361516 914071 718532 537358 883080
phe-FMDP 139187 174346 100380 101038 127698 131569 219186 162953 167481 152968 159426 140273 127447
Phe/Gly/His 0 0 0 0 0 0 0 0 0 0 0 0 0
4-Methoxyglucobrassicin 237903 213807 146607 169870 227075 74305 169974 136678 87721 143003 253274 254971 260394
Cys/Gly/Ser/Tyr 61215 79733 96098 73265 64329 61495 99082 82729 69131 90006 63919 72754 80702
Ala/Asn/Pro/Pro 191845 264331 222555 151909 0 0 0 0 0 0 0 0 0
Ala/Cys/Cys/Asn/Thr 59878 75179 74999 53553 55706 56935 68741 107344 59460 63769 69388 65467 55939
Cys/Cys/Asn/Ser/Thr 46082 50058 95962 69374 51052 42819 76620 111515 46050 49335 44995 57528 52218
Ile/Lys/Pro 2260012 3014124 4045286 2433246 2709509 3107864 3571087 4657015 3336118 3315944 2932112 2754547 2616929
Ala/Leu/Gly/Arg 109482 236476 242056 100125 241209 259935 98854 102146 94820 79494 130770 119656 105488
versicolorin A 6302612 8159927 14190067 8947139 7639601 7719868 9065478 10354267 8253998 9096748 8634929 7780654 7673941
Compound VII 32184 29540 70778 50025 83518 64446 35827 30983 6710 20388 32375 25396 32935
Thiazinamium 59412 117836 112174 54742 33266 63017 123380 281240 136194 111216 83484 72879 76136
quinocarcin 22151 40049 44210 26461 30000 23509 77601 98793 70319 62246 45934 40102 36355
Zearalenone 4-sulfate 0 45946 53008 0 0 35521 48977 74969 107844 50113 0 28617 0
Thr/Trp/Cys 102266 123084 114830 102939 128805 120035 127976 119222 88610 86583 111387 75581 83403
Ile/Cys/Phe 90392 147476 101521 72850 98361 139763 112506 113582 102082 115918 128367 180974 60960
Phe/Cys/Arg 218646 263919 274498 159932 239744 255165 146701 119644 113166 182006 395314 310694 105423
Ala/Lys/Asp/Pro 65053 233970 232076 188167 127862 50260 0 0 109463 226658 0 203625 97045
Ala/Glu/Asn/Ile 99135 122207 117593 93592 0 0 0 0 0 0 0 0 0
1,4-beta-D-Glucan 5137930 7568315 9819197 6854848 4561469 1992355 7316322 19409034 7544918 13616350 6513525 6268938 12690604
(9xi,10xi,12xi)-9,10-Dihydroxy-12-octadecenoic acid 252536 807036 53933 96574 1856133 114396 88271 847319 1016403 551300 207346 511608 171595
Palmitoylethanolamide 1115874 966607 606337 483195 318682 140121 238681 346067 259415 625697 1577430 839384 511020
Rugosinone 151384 183202 380633 150941 176332 191609 168793 136835 244692 151915 212801 182443 154410
6-Hydroxy-R-acenocoumarol 80214 72324 156790 91555 95202 202470 133818 101573 171431 101306 99535 84912 67940
Gravacridonolchlorine 119139 252111 215915 111227 124133 138757 122630 197888 201307 220066 139253 165581 165872
Pencycuron 351578 493818 528960 402314 437245 483301 393512 448142 521115 473199 509529 475370 418258
Aloesin 152507 213723 271437 253770 116787 277984 438643 404213 417792 315855 97045 201814 228331
Ala/Asp/Cys/Tyr 52458 62720 78987 55714 53518 62726 81203 75578 52445 62061 64640 60145 58983
Asp/Cys/Ser/Tyr 16574 30831 57694 30424 72598 29346 90707 126095 151194 83578 28117 29197 46330
Asn/Phe/Asn/Gly 329709 665230 1070358 377143 223390 345430 747816 1002123 964621 856920 553464 490257 345133
Lys/Trp/Gly 84572 116290 98865 70804 0 0 0 0 0 0 0 0 0
Ala/Glu/Glu/His 505152 369807 301055 519399 306457 213524 245528 231877 380790 689631 300694 371758 268704
Cys/Asp/Asp/Pro/Ser 10510819 15476137 20768326 14122251 8287671 4136393 14976892 38035976 14289154 26833752 12008096 12630801 25790916
Cys/Cys/Asp/Asn/Pro 123908 139052 110678 85425 115134 114374 227117 185788 194309 165367 166232 141782 97851
N,N'-Bis(g-glutamyl)-3,3'-(1,2-propylenedithio)dialanine 91239 198507 240890 231952 106535 0 188785 458792 217534 431442 189040 210538 294576
19-hydroxy-1,1,1-trifluoro-10(Z)-nonadecen-2-one 2152236 2088931 2362444 2341460 2019628 2075161 2208891 2195894 2347229 2323640 2651523 2866862 2071347
Cys/Cys/Asn/Gln/Thr 75859 88508 106104 57345 80791 92004 110071 113607 230339 200069 100598 88161 55364
Ala/Lys/Lys/Asp 594559 644229 502877 639252 519768 360414 0 78036 120790 662626 479403 485877 368862
Asn/Lys/Met/Thr 76550 41376 65304 0 0 0 0 0 0 0 0 0 0
Ala/Lys/Thr/Arg 64378 114447 88270 142785 132832 80508 146678 102103 0 34880 0 119104 105822
CTAB 189554 122162 76202 109051 121578 69239 135995 117424 112850 190258 345387 106649 128629
Avicularin 109006 137737 198958 136617 165764 157914 181048 271717 264148 232295 114597 106731 133636
Kaempferol 3-sulfate-7-alpha-arabinopyranoside 256428 268729 296186 286015 246442 296308 446422 514205 487287 366422 270364 293606 247156
7-chloro-2-(3,4-dimethoxyphenyl)-8-hydroxy-3,5,6-trimethoxy-4H-chromen-4-one 83777 120617 78697 70089 94247 92517 131953 97897 104278 111781 120184 147993 101537
1,6-Digalloyl-beta-D-glucopyranose 0 222098 352989 212524 472459 318885 535486 584008 349378 328793 0 306669 298302
Galipine 0 0 0 0 0 0 0 0 0 0 0 0 0
Canadine 0 0 0 0 0 0 0 0 0 0 0 0 0
8-(3,3-Dimethylallyl)spatheliachromene 107781 252793 317261 151840 148324 203808 170177 97019 148521 253300 154028 195325 143733
Kievitone hydrate 7013615 4123643 8179888 5178760 9011980 5519329 7796476 9997289 13590568 11617819 10546190 3874580 5212508
tetrahydrocolumbamine 172054 269060 167925 123673 185025 180880 329689 384419 447002 282949 244237 307116 196164
Thr/Trp/Pro 20513 24167 19785 26627 0 0 0 0 0 0 0 0 0
Trp/Cys/Arg 17974 16156 43250 22663 41352 0 68113 172460 132254 44306 23539 14149 36070
Ala/Leu/Gly/Tyr 99759 126127 116099 87706 0 0 0 0 0 0 0 0 0
Ala/Asp/Asp/Asn/Pro 104549 130077 278240 199680 224845 141597 174819 211198 216602 235150 139383 114468 220342
Arg/Phe/Cys/Gly 81575 184276 169776 79689 68358 91696 112635 128159 109625 118040 110412 100349 113646
Oxidized glutathione 13168300 18465362 28826444 21825918 25012836 22637170 52873488 78279448 76171976 36740276 14526640 18637720 17813904
Asn/Leu/Pro/Pro 171104 406734 552769 224936 386390 281142 96877 109484 179001 452736 349060 358677 230501
Asn/Leu/Lys/Asp 49620 76889 77554 66322 38583 46377 49452 57128 45014 54089 47091 50027 53410
1-dimethylarsinoyl-octadecane 411737 692927 721408 436449 478348 640098 452925 1109569 1493376 649255 432311 574542 382110
MK-129 43545 232654 257893 154554 148721 164209 125058 235027 401717 368780 27503 315039 129287
7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone 88930 139931 152688 83394 126817 107319 164961 188284 176466 119095 138457 140012 86160
nicotinamide guanine dinucleotide 18684 91866 166965 25346 0 117196 112447 260697 172264 144684 0 87883 46491
Ala/Phe/Thr/Pro 7342 21223 79074 38203 54620 50013 215343 144855 8114 48660 27343 14305 50095
Glu/Glu/Lys/Pro 56448 60980 70284 64389 50127 29206 12140 21194 40985 49313 28953 46980 37309
Cys/Lys/Thr/Thr/Thr 167562 114450 29002 117736 0 0 0 0 0 0 0 0 0
Ala/Ile/Arg/Ile 806234 919506 1483702 1125172 1111953 1081802 1028068 1310031 1270412 992580 1339089 900522 1144397
Resistomycin 19721 39304 72261 60330 35541 25978 65915 100302 55059 33714 31486 34923 41812
Aklanonic acid methyl ester 88260 98877 169092 183438 72000 157931 295198 246076 244556 250185 55126 177142 178493
{[3,4,5-trihydroxy-6-(5-hydroxy-7-methoxy-4-oxo-2-phenyl-4H-chromen-8-yl)oxan-2-yl]methoxy}sulfonic acid 222344 397640 211206 265628 252132 301571 822689 621658 486531 600596 240823 350280 402289
Quercetagetin 3'-methylether 7-glucoside 184639 275969 279749 271798 287220 458431 193581 210882 118704 84201 136118 199960 189422
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 88517 248363 176318 87210 262732 122390 310474 297229 567965 537698 57415 399026 192797
His/Asn/Arg/Ser/Ser 198086 168084 125942 114639 111855 102009 100227 120182 80465 96119 67779 82882 67312
Ala/Ile/Pro/Pro/Ser 602737 900049 445399 354741 533783 580757 553422 926701 802079 1109751 446858 576222 351689
erucamide 2730409 2132851 1771344 1511743 458199 1637061 2356688 748491 2229420 578842 1288972 1265926 2361101
meleagrin 0 54438 59669 0 0 97383 34871 186949 185072 101644 0 35372 0
Ala/Met/Trp/Asp 48521 80397 108483 69234 63147 57588 108300 140793 61205 52496 58447 58785 71226
7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-5-[1-alpha -D- ribofuranosyl 5-phosphate]-D-ribitol 267642 263242 151917 133337 247278 287016 102505 103778 125611 166883 341909 233570 129565
Lys/Met/Thr/Thr/Thr 42416 40158 34849 30295 0 0 0 0 0 0 0 0 0
Palmitoylcarnitine 2138596 4282214 6711823 3369799 3353790 4616216 4586333 4557318 4914747 6162609 1771309 4351742 5895085
LysoPE(18:1) 1676017 1813565 1355049 957666 978788 402013 2860451 3782029 2177533 2354948 1620851 1852911 3298587
LysoPE(18:0) 528459 590006 600545 507492 333433 305368 632404 969410 856960 714766 671582 701252 850880
bathophenanthroline sulfonate 88097 113527 173182 100978 90898 108738 59454 131648 75397 75553 119498 94921 113785
Asp/Phe/Pro/His 43777 61048 52428 49026 0 0 0 0 0 0 0 0 0
3,4,5-trihydroxy-6-({4-hydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)oxane-2-carboxylic acid 100219 45862 36740 77383 129595 54359 250825 107429 53298 138587 98994 42188 65790
Heptadecanoyl carnitine 635194 1163498 1024837 986123 499594 521732 652503 748530 1080563 1079272 1052287 1442290 915586
LysoPC(16:1) 199173 325259 365126 275519 193647 178884 424468 576626 417440 413816 180454 229816 337892
1-Stearoylglycerophosphoserine 374407 487665 247319 246657 351334 81731 690041 934650 957822 621116 540610 473556 607073
LysoPC(O-16:1) 482037 817232 1414281 984547 757404 904787 987696 1332174 1131509 1222541 720131 771202 1086845
LysoPC(16:0) 5201667 6278242 10916650 5549245 6655973 6403498 8423805 12480818 7378258 8114065 4172328 6394773 7512504
PC(O-16:0) 329879 623310 1021662 822362 482950 676678 1174929 1140652 880637 820135 483274 507237 730806
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 60527 84138 56020 29311 46375 73710 123103 133985 114930 105633 67406 49074 78398
LysoPE(20:4) 1354555 1157884 1547113 834324 900076 482540 2101602 3089798 1804827 2491156 1234237 1294257 1840560
Linoleyl carnitine 410815 1183682 2094723 1458106 738861 840332 1287133 1827755 1990173 1774623 681341 1963736 1428487
Oleoylcarnitine 1916857 4322926 5036902 2762531 2995412 4379467 3375305 4090005 5300209 5149560 1700180 4109423 4536016
Stearoylcarnitine 4725510 6101178 4136527 3098298 2679147 2936558 2441435 2029810 3850305 4559678 3870314 5226173 3889949
PE(P-20:0) 170262 147078 436895 305609 249644 226459 278625 349935 330771 346364 209118 100962 308711
LysoPE(20:0) 882313 1547317 1287855 971747 710338 637807 852184 1516898 996744 1126185 1099746 1344418 811269
Apetalolide 0 51172 243516 103189 119375 25921 332835 571405 1307089 145922 0 56635 195447
Brusatol 179030 144514 0 77681 37584 106871 0 0 39398 47523 181639 146719 73476
Caffeoylferuloylspermidine 157673 101328 109927 51050 0 0 0 0 0 0 0 0 0
Lacto-N-tetraose 84956 89115 130590 89047 65687 81742 105385 130543 241330 288302 84773 91168 90138
LysoPC(18:3) 320908 404805 540169 360636 310965 207343 487344 574666 605652 556520 374691 350601 451175
LysoPC(18:2) 1172436 1754228 1295816 1031024 936462 467007 2335171 4375537 2943093 2935541 1374780 1488423 2482295
LysoPC(18:1) 1350461 1751772 2326219 1480851 1628936 1493854 2847420 4082960 2352836 3037119 1145187 1530460 2657737
LysoPC(O-18:1) 184115 243921 509086 336662 281762 264473 426303 531252 377812 329586 236852 265829 375092
LysoPC(18:0) 9709096 14062407 15953324 10345688 10267094 7320927 12255480 17531566 16222996 10564614 13239511 15573355 11239428
LysoPC(O-18:0) 200379 266596 622343 418704 316260 250801 402617 531408 448335 457458 276646 239468 429070
3-Deoxyvitamin D3 77389 106164 122781 93268 118453 103659 104486 75242 99174 123806 105163 75885 97682
LysoPE(22:6) 379243 378240 313778 153289 200184 148038 518625 715062 572915 483265 437094 346546 467891
LysoPE(22:5) 168908 256441 364067 205459 164776 158524 388601 685732 540237 441754 242384 211795 443394
LysoPE(22:4) 87759 183383 484739 233969 90504 150504 422194 671719 514932 430094 231929 197185 388202
Gallagic acid 94480 114393 249419 217069 126914 122756 149185 158185 169971 151533 94272 132641 219019
coelenterazine v 109572 82757 144246 64066 131001 70144 103370 110310 102530 131835 120416 78461 69332
trametinib 2544290 3194726 3910943 3566342 3649183 3446015 4636918 4898911 4736734 4218607 2538008 3092105 3012220
LysoPC(20:3) 68652 93500 358245 100843 217758 232881 460057 494227 338850 234400 69682 88754 106110
LysoPC(20:0) 238972 242594 556799 283356 334489 278689 417409 535261 386565 372633 239757 223217 410679
4alpha-Hydroxymethyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol 411666 695571 477796 332701 369719 570670 555637 587522 374558 484813 469173 480613 574600
3alpha,7alpha,12alpha-trihydroxy-27-carboxymethyl-5beta-cholestan-26-oic acid 685477 770691 1062039 483935 633202 606196 747468 713145 612209 688081 566248 580734 741625
Labriformin 493686 547936 432511 357419 457021 437738 441807 449372 554903 412289 369854 471433 384535
Phe/Arg/Arg/Arg/Thr 75683 85608 81096 64499 107905 83766 27800 33581 0 0 156057 138357 119741
Asp/His/His/Met/Trp 64353 87018 117243 73204 63466 75369 89879 118512 212343 238683 89795 67687 73588
Glu/Glu/Glu/Lys/Trp 242576 224122 196692 200000 14721 0 0 0 0 26950 0 17049 0
Ile/Arg/Arg/Arg/Tyr 134056 100726 98442 138970 160827 109621 84847 61402 52734 124622 182612 212628 211547
Anthemis glycoside B 456179 374454 423941 416751 427080 349290 701962 733756 600367 619861 385576 243040 451923
N-Palmitoylsphingosine 934511 1114875 508951 650012 664486 662231 772636 324884 416113 715848 1507305 1057887 626284
Cancentrine 396703 511706 313336 269557 539802 590627 328769 365396 287334 275193 316888 224950 304628
Montecristin 271761 213949 153608 158415 197004 231117 77743 94209 100938 123836 275892 163726 138895
PC(29:1) 1464298 1179436 656466 780843 1282612 889389 519482 401005 293565 601318 1385409 1070904 781083
PC(29:0) 1794363 1341217 939541 1180833 1645666 1045939 642544 446992 374738 641748 1791966 1210138 1354805
SM(d32:1) 3447930 4498605 3395250 2806966 4198743 4470431 4064844 4039095 4225867 4082572 3406657 3161970 2126024
Cys/Gly/Trp/Trp/Trp 3408585 4124106 2520768 7738184 2956547 1871548 4766430 5090384 9185035 7004848 2465014 1096303 8574803
SM(d33:1) 2839787 2697344 2294113 2426837 3143649 2547248 2383632 1924049 2140597 2368702 3056644 1895025 1883748
1-(hexadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol 455857 301028 260735 305670 382468 418493 149704 150647 172496 277860 602918 299544 301246
PE(34:3) 1317818 1044354 610139 637627 769741 602521 524884 238552 237481 390692 1207747 887611 674126
DG(36:2) 1276004 509443 783829 852777 778781 1544550 393045 436555 618128 612039 1936849 500457 777078
SM(d34:2) 3078722 3114742 2877427 2775095 2977980 3203672 3303858 2889667 2143244 2280109 2672265 2000546 2358246
SM(d34:1) 34116036 32717936 35575664 33559132 28973998 29012090 32141628 22156196 21040394 27554138 35708168 22948716 33089866
2-Aminoacrylic acid 187108 198271 740707 577980 595722 467494 687191 648008 433257 426039 201261 252196 555249
Guanidoacetic acid 0 317516 253939 13276 0 207872 82561 251452 488170 139044 0 355071 0
Alanine 7525738 9068482 6242820 3119564 3572575 6213673 4102397 6970576 10827758 8429806 12467606 10002252 3687061
Serine 10065087 11350134 14178908 10256880 11470405 9582728 8789350 9998272 12639020 10925681 12829552 9071384 9611857
Cer(d40:2) 418595 407184 262037 272361 420765 341518 534335 315284 307356 359834 558526 385603 308083
PS(34:0) 1019617 826928 420625 628975 755703 702667 475220 351925 535314 767953 962813 742383 889349
PC(32:1) 4018795 5553676 4692410 2988737 5381022 6056545 3374955 4041346 4290002 4537915 6219913 4301185 3115064
N-(docosenoyl)-hexadecasphing-4-enine-1-phosphoethanolamine 220569 86055 91320 85919 144040 130106 109034 84756 95690 97385 155395 67795 127288
Cer(d40:1) 195145 96981 0 49761 143089 52681 0 0 0 0 187732 149895 128977
PE(35:0) 3107336 2805104 1942819 1269448 2941027 2481218 1942798 1628770 1688580 2568864 3714055 1812916 2105975
SM(d35:1) 1198573 896822 768873 726542 1076607 1050115 956762 610416 521962 755211 1236630 649876 767212
PE(P-36:4) 2890327 3005641 2723588 2809392 2515154 2800965 3230747 2964522 2257141 2365157 2998854 2774282 2684380
PE(36:4) 4868392 5084335 6473966 5853239 4954018 5264934 5331090 5308379 4881035 5160388 4825926 4783192 5781351
PI(32:1) 306435 343016 275949 220843 310194 305462 276772 306804 214684 268196 333727 268992 248204
PE(P-36:2) 1062561 793350 696839 803294 721300 538234 892376 631694 513364 619048 1006685 766449 998767
SM(d36:1) 4836443 4094245 4134343 4729468 2754001 2349026 4474952 5514976 3556904 3362846 5454052 4749255 4480346
PC(34:2) 3678291 5501699 4276991 2257620 7502189 7162031 5397508 5808221 4670883 5239524 3523356 3502535 3522546
Cer(d42:2) 2518456 2768748 1656788 2615474 2276050 1488963 1293680 369264 561053 1318192 3338664 2883752 3206672
PE(37:1) 60496332 71443656 105519448 77409704 74838480 69851496 72759712 85157440 69062288 77426832 83393152 59781316 79223480
SM(d37:1) 169108 138068 141698 109788 151730 205038 181112 112509 79627 120803 213651 120180 116715
PE(P-38:6) 1911333 2017455 1306130 1178321 1470300 1530649 1537969 1475679 1081245 1315110 1865911 1793936 1168846
PC(35:6) 3372433 3708529 3104552 2479171 2487555 2837463 3284549 3027328 2447584 2968936 3323970 3111743 2464315
PE(P-38:5) 4120102 4312926 4686846 3976426 3805924 4392355 4481075 4119335 3300679 4618042 4216212 4292964 3960983
PE(P-38:3) 1172526 1276351 1445331 1383823 1531471 1174438 1395214 959507 1169564 1346599 1218940 1290210 1576355
PE(38:1) 2145163 1666573 2298930 1837192 2161485 2274499 1782222 1841666 2271262 2033590 2690559 1581215 2077115
SM(d38:2) 625960 914505 981427 1167910 682381 616710 1160973 1429564 779546 689882 874320 724992 720838
SM(d38:1) 749554 734322 645037 518801 834033 973260 837783 392038 402989 691458 906538 564770 620689
PC(36:4) 18257784 26357564 29719740 20854226 16408462 17029858 36815408 35370904 16758613 19503076 21759802 21494778 20635758
PC(36:3) 4803320 4122348 9998443 4524180 3221607 5793885 4760021 4053872 2793830 4141818 3864524 2031205 3328204
PC(36:2) 21947050 23881432 36882464 26662252 29573412 27855538 28018788 30939962 24948456 32390826 28249382 20770090 26696090
SM(d39:2) 85202 80186 71915 82756 90824 94344 82104 33099 39338 90354 84724 74525 74555
N-(eicosanoyl)-sphinganine-1-phospho-(1'-myo-inositol) 638378 1031951 1047299 600578 777180 973363 1134647 1167449 1147754 991432 615862 650122 578144
SM(d39:1) 152729 130804 135547 89856 275905 256411 162006 72583 98631 187465 168275 119346 107563
PE(P-40:5) 2113368 2274953 2457865 2474711 2620528 2262853 2707108 1993884 2260507 3199103 2558384 2291473 2714854
SM(d40:3) 106036 106352 78620 56757 118074 130662 104486 87198 56522 76216 119928 69531 59370
SM(d40:2) 2353015 2327742 1923587 1979266 2171930 1960296 2860661 3859087 2952347 2512387 2708549 2295286 1791131
SM(d40:1) 3326698 2815223 2083038 2873017 3416423 2527528 3053191 1619205 1971410 3388117 3728522 3240325 3371033
PC(38:6) 6175565 9329385 6415182 4539970 7344824 9260994 10697847 10450785 6113623 7111731 8681504 7668613 4910082
PC(38:5) 7456093 9040944 9143019 7184626 9852282 11026323 10130581 10183737 6550805 9254931 10176202 6985520 7796791
PC(P-38:4) 956019 1268209 1449265 1192702 1111032 1120677 1440927 1707103 992853 1449453 1134982 1317809 1072936
PC(38:4) 11735550 14320086 15824920 11630917 11128275 11636386 20725504 18195154 9267649 11179689 15605588 11846615 14265207
Lactosylceramide (d18:1/16:0) 447369 403306 561913 454009 199667 347751 448605 202447 384683 613565 279333 377215 427767
SM(d41:2) 681800 880560 710537 691897 915965 734380 817443 1044994 979904 997635 727149 667000 626895
DG(44:4) 58691 74461 68267 75723 70488 72651 72148 81055 71529 61218 67097 52924 62562
PE(42:2) 238703 242965 602159 237256 390501 288533 122260 239207 323608 182877 273458 176437 188331
SM(d42:3) 1161744 1397346 2971650 1190032 1405577 1452944 2184388 2948849 2260485 1826944 1983280 1633017 2649458
SM(d42:1) 5294152 5978429 5158831 5021184 4896794 3930567 3814121 992828 1431259 4074709 6613050 4844014 7549181
PS(42:10) 378432 489232 459608 373832 325575 471145 637636 528315 350673 570471 517168 424999 316680
PC(40:7) 452701 717294 657292 600944 559753 801012 817225 703403 470616 700753 520316 600287 433461
PC(40:6) 3122726 3193045 2631439 2121655 3642691 3962385 3468923 3046982 1594009 2350124 4040024 2876000 1875324
PC(40:5) 1967717 1740268 2068260 1654643 2305759 2419066 1513235 1642676 997197 1568760 2735285 1175788 1902346
PE(43:4) 514372 481355 708301 640002 557122 538477 483003 474742 413799 518165 654564 399736 570581
SM(d43:2) 170085 230341 224976 130550 186364 181097 188535 76578 94931 188410 219540 138816 190169
SM(d43:1) 135126 131893 135961 126670 155792 325638 136525 31307 50888 158304 191413 119272 160082
Phosphocreatine 272420 455725 420296 316331 584138 472094 786637 662026 967988 1047933 237915 528310 312674
Dimethylethanolamine 28144 60837 97307 144809 100178 130935 151106 19156 21167 37783 18403 25831 153639
Diethanolamine 495673 447867 442435 500814 532467 484867 507916 474979 578205 546923 523319 543232 507210
3-Butynoate 42584 70071 62195 35673 54898 118912 64350 68817 121823 65439 35246 68491 29293
Creatinine 311501 3186450 4329236 339273 450353 5661708 2222960 2305641 9668796 2569938 460859 2770307 354161
Creatine 333140288 608295488 412294240 326681440 259428000 295718560 541991552 718990848 861103552 886909248 464686752 484682912 272566944
gamma-Aminobutyric acid 439087 528773 494270 422718 403166 692778 463310 676923 616857 449997 338036 495368 384312
Threonine 5376593 9456439 13983876 7684702 11537810 10517746 8755612 14703042 19011528 12005909 8196769 10137296 6829439
(S)C(S)S-S-Methylcysteine sulfoxide 0 124274 127193 0 0 27641 12677 57785 98027 47180 0 100332 0
3-Amino-2-piperidone 61520 50390 66662 49721 71713 41609 86089 88762 62835 73672 54524 43143 78282
Glutamine 294340832 283108320 364924192 239619920 293742592 250714768 302134592 379874176 337741376 291369216 265375168 260075616 247559664
Prenol 6131791 7989838 9266843 6945079 4498282 3554768 10778506 11723790 3834223 4904446 6323631 5975011 5732534
Arsenobetaine 113702 140132 71585 49607 0 0 0 0 0 0 138790 103177 38617
4-Guanidinobutanoic acid 200613 203212 216215 275167 326139 174206 239111 181961 78604 149271 207121 205392 227985
Valine 39239888 60435344 77516248 42689836 36518632 43608348 64330816 72684088 74850264 57602396 53062580 56519092 39057132
Methionine 20507908 32317536 33508806 26388934 26461262 28291260 34315708 45176028 37908496 32722956 24308660 25754362 22623170
1-deoxyxylonojirimycin 51039 82934 73477 51150 43849 58387 62660 89245 105708 106658 51759 71531 50834
4-amino-4-deoxy-L-arabinose 34785 112633 108619 33026 13429 59561 68254 125073 188738 119610 56201 90452 37917
Ornithine 5216325 5717894 10195027 7316565 11878798 9339362 12656316 10965479 5243672 7036917 6157662 4849295 7790055
Ribitol 229944 218416 127680 130346 133576 192770 609294 82581 297869 505972 262252 206272 135513
Hypoxanthine 215589520 130030528 231874176 182749856 213168624 215239296 226747488 290983264 193189728 222911744 234530560 152311472 186660048
5-caC 0 159840 67697 0 0 16645 167018 490029 1266211 170983 0 109817 0
Adenine 432175 2256279 581508 287639 333826 490132 870510 1217058 1166785 789711 464222 1838569 451123
2,4-pentadienoic acid 50327 167579 187904 101198 54310 154067 73663 213173 151861 163474 49851 111671 108269
4-Oxoproline 7529855 9064889 10649378 9266904 9768047 7468266 13410957 8066565 7857630 11535656 11344244 8164803 8908214
Proline 44054596 81127384 106845328 54719396 69923392 76340704 84334016 77067752 111207272 87620184 66695064 57465544 42982600
Thiomorpholine 3-carboxylate 0 8117 0 0 0 0 0 61274 63182 56140 0 11005 0
5-Aminolevulinic acid 38194224 46841892 55461024 50173848 63693752 37737860 57781192 57649300 47170652 58012100 55080156 46821096 39681624
Glutamic acid 112869640 87152888 93374808 142455472 154969936 71064472 203308192 95865360 108955696 182364816 158085184 99642744 126813144
P-DPD 10658 0 14429 35140 21026 10780 95412 36945 53769 88641 18257 0 18256
Coalpha-[alpha-(2-methyladenin-9-yl)]-Cobeta-adenosylcobamide 5'-phosphate 339262 347708 267492 402782 385239 418277 470453 716688 614344 456050 316149 327495 278822
Ectoine 324676 319555 232673 213277 413178 94422 481153 351704 159528 314229 390912 263731 487025
Erythro-imidazole-glycerol-phosphate 61844 94710 74145 66752 84441 88796 193964 171587 182262 123511 79588 75834 91599
2-Oxoarginine 377751 207875 218124 268105 264113 127851 323580 173598 113132 313022 328409 239655 296234
Pipecolic acid 34815 35644 24080 40837 39896 414524 30503 115250 888499 241559 22787 27678 26773
Allysine 61004 111956 68873 56016 197676 319814 6616547 9156404 1930409 1439411 62742 87795 54633
N-Formyl-L-methionine 476545 437613 584994 393712 504628 229220 547159 474217 1011197 703636 586794 370506 406749
Aminoadipic acid 571510 507882 1282641 547239 572786 863955 7969855 1235182 3148331 3944994 701914 466258 450077
gamma-thiomethyl glutamate 56478 96813 52172 107970 80004 26959 320051 161936 177188 344874 64187 78514 98546
Inositol cyclic phosphate 387223 373913 301423 994725 1012017 457557 5635493 494179 742642 2121401 399892 383855 813857
(R) 2,3-Dihydroxy-3-methylvalerate 0 25176 44888 0 0 51077 24625 68143 136721 49730 0 24498 0
Citrulline 9296846 20931798 25717640 14749137 11966841 14247190 16552549 25902900 21227594 20281434 13695693 18771158 17494560
Leucine 30718498 49819436 59995528 39074612 39870236 42001556 55923356 71141232 58611128 51505184 42191308 38821176 36217636
Fagomine 215191 258151 131433 86695 62796 54223 73781 68441 51921 57556 235267 212864 85497
1-Deoxynojirimycin 78225 108264 113886 75559 67592 86378 71343 148953 171140 83373 69094 104891 67376
2-Amino-2-deoxy-D-gluconate 22341 65169 99957 50457 47718 96832 111739 237374 217900 127632 27059 57618 42330
N-Sulfo-D-glucosamine 91199 91957 58523 54464 86876 69632 112207 67700 58491 97042 107980 98545 104440
Lysine 2358178 3047774 4182861 3270281 2947457 2402517 3675005 4595000 3781783 4004144 3932381 3142063 3078805
2-amino-2-deoxy-D-gluconate 6-phosphate 53750 71929 116070 85540 54684 72084 83215 95370 112157 108271 82765 64724 63992
triethylene glycol 76734 351108 0 74674 352034 50923 45258 96798 771367 167867 0 79604 87025
3-deoxy-D-galactose 40877 208616 199463 29308 41488 178645 148905 285794 736142 254043 65473 176708 48669
Mannitol 14114766 22829658 27490828 21536230 16461984 22441610 35238688 35918684 36026580 32333246 13043609 20422130 21715664
Phosphophosphinate 52669 108206 67708 48358 59180 70463 134262 146451 116733 108216 67410 100857 64835
2-amino-2-deoxyglucitol-6-phosphate 620018 691810 89700 182380 218712 196792 232293 162967 646265 571533 738776 509575 156417
3,5-dibromocatechol 287281 290781 347027 348835 305759 315987 358456 389779 419329 344603 282460 297937 300515
Niacinamide 3365317 4897638 4808026 2854742 3991572 1047937 6045063 6630617 4932821 11031875 2429689 4934171 1672397
Aminohydroquinone 127948 172778 206154 140820 115728 217765 157995 205577 395848 390654 138728 158216 102521
4-Imidazolone-5-propionic acid 26430 103883 120087 0 21142 103460 44484 164441 162319 96383 31638 86955 12973
Maleic acid homopolymer 100300 271758 212481 95417 191657 434601 232162 165395 486200 207999 137633 302392 73809
Histidine 1298945 1399320 1590989 964588 1213224 1116306 1089170 1165189 1091819 1316148 1505137 1088848 1049928
6-diazo-5-oxonorleucine 108269 217981 331139 114692 61388 122496 47289 138452 173030 176375 105464 261588 124460
1-Methylhistidine 0 753655 777839 76763 79945 3775524 575476 1726257 1266619 427682 19753 629565 86929
N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine 54137 47127 49724 52013 53973 30012 74586 60790 53432 45932 63030 48561 59391
Ala/Asn 59279 50788 49197 46330 0 0 0 0 0 0 0 0 0
4-(Trimethylammonio)but-2-enoate 15807950 24569702 3760240 1805941 16919942 19973230 20104508 21076938 22191132 18430752 19574078 18466772 1898381
5-Acetamidovalerate 4649701 5266198 1963220 1011200 6424146 7452615 10148505 10290972 3095381 3292033 5134050 4528324 1029776
Val/Gly 56168 61323 70125 47630 0 16050 0 28460 26748 0 0 0 0
Diaminopimelic acid 1342804 2787317 1576933 900286 339622 647619 1866416 2140326 4324025 5031217 1644871 2704971 838301
Thr/Ser 137981 112629 115546 103461 0 19424 9992 18311 25922 48746 0 0 17123
Homocitrulline 79981 215912 276297 125116 52163 168666 229328 315134 421188 242273 86704 185797 150890
2-Aminoheptanoate 7051771 9306100 10547563 6756344 4172656 4733798 7801373 9140143 8387808 9449537 9448926 8548500 6718597
Carnitine 3168091 20238210 41606068 21318098 8050364 15841634 23580810 35857516 30717586 22863400 4453614 18948376 22647820
MOPS 48932 84776 101597 44689 71960 71187 82917 77277 81774 79263 61409 57842 45799
N(6)-Methyllysine 34236 68045 55454 31747 22619 121873 119244 229121 193921 108870 49202 64872 27271
3-Hydroxyanthranilic acid 15412 23144 43172 0 31388 112653 80257 238191 18870 0 0 21354 10230
Pyridoxine 1919236 3945839 7879432 3979600 4750478 4979624 6090996 6422824 6102586 5282681 2088090 3414447 5238041
Gly/His 173112 105196 89877 87594 118815 87788 71957 100377 82829 83840 44626 81101 68138
Asn/Asp 253935 196430 176186 228655 132686 204405 221015 240764 424772 224926 177963 164763 143511
N-acetyl-L-2-aminoadipate(2-) 3139761 5234362 4659138 3206767 3123868 4145781 3840230 5217353 9156618 9294624 3644536 3916904 2587777
Ala/Pro 3827148 3211427 3987546 3420151 1508322 1100376 952825 1358112 2023639 949779 554986 837569 794521
Pro/Ser 98924 82280 68192 72193 24560 35784 45478 40878 70002 23441 19383 18714 26456
Asn/Asn 120138 60351 46769 52046 0 0 0 0 0 13136 17486 0 0
Diethyl tartrate 61601 73909 49198 31617 38587 42143 76099 78284 115779 117881 102072 52629 29065
N-Acetyl-D-fucosamine 1524841 1270200 1408525 1241507 1656574 1190773 2249195 1866452 496161 653366 2309797 706405 1064967
N-Acetyl-D-glucosamine 1264250 2446189 1874490 954733 870194 1500568 1343061 2132157 3700054 3492054 1163521 1469457 983692
2-O-methyl cyclic 3-deoxy-D-arabino-heptulosonate 7-phosphate 545811 331349 157463 499492 626570 304764 1509567 387853 247762 1036029 686273 280384 500681
Gly/Leu 89162 93860 109486 61439 0 20361 0 25337 26427 21093 28384 13939 25910
N-Acetyl-b-glucosaminylamine 127673 85368 104593 73357 91227 93713 125189 118063 78214 109868 153319 69966 108316
Lys/Gly 715306 512647 663015 643691 92332 53662 15632 34479 34788 83345 69733 63481 54519
Gly/Arg 177475 179743 191685 173257 0 0 0 0 0 0 0 0 0
DL-2-Aminooctanoic acid 8205479 12208740 20296714 12901558 4687845 5187362 6928234 7498224 7398549 8201863 11045644 11026221 12798405
alpha-D-desosamine 882899 1109378 1556441 875889 943129 850576 1380820 1478788 474268 397233 1018747 878859 829671
Ne,Ne dimethyllysine 45572 105064 113636 62684 43926 104664 120244 150201 166004 140428 48428 88928 46937
erythro-D-galacto-octitol 194690 217380 255553 208221 201540 236731 213338 208045 206737 216622 209668 222918 219639
Octylamine 347938 129140 99064 175548 249065 121110 373593 166231 145005 181330 362928 275571 179750
Indole 101881 123892 148500 130679 99959 120622 121158 154274 140398 163788 131124 90189 112294
2-Hydroxyacetaminophen sulfate 237090 263355 270236 267641 264115 267503 334145 467986 422547 322472 247514 289405 308518
diuron 298598 253544 280452 316818 332079 295110 260654 212085 234375 239939 312117 361275 300339
Phenylalanine 10636278 15869875 18689678 12312045 14247104 13243987 14655076 18579230 14186764 16480486 13024727 14252888 11297330
Tyrosine 24510262 29832400 34315692 23987986 25840880 24586340 33834980 52687956 41093140 30330060 26129562 26636802 23170758
Dopa 330540 420291 457071 399082 313827 362146 395200 321680 167116 365387 163718 170216 442202
penem CGP31608 143919 197517 220685 140783 166692 221482 78900 21683 27471 74764 220735 176416 69160
2-thiouridine 1254838 1585248 1271224 681694 858329 892062 935061 880781 970706 1158494 1330065 1406661 739226
Temurin 133575 165762 126383 68946 50261 36300 53225 104651 88118 0 76408 50677 24907
Deoxycytidine 67757 36896 0 49713 51528 39485 92503 45758 0 62699 110448 25564 39142
Dihydrobiopterin 12189959 9116416 12910840 9336755 11761267 8907584 11441084 11221610 28077504 17112032 11132697 8093334 9868242
Epinephrine 23160 19407 49321 20357 38600 15236 53677 64335 63039 81639 30695 25623 28354
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one 14422 18788 59061 17291 22332 13936 56874 125264 129230 39795 19466 18857 12267
Asp/Pro 3606090 2393513 2820944 2976893 2316291 1644488 985478 1463336 1919566 2988380 2108480 1729765 1986431
Ala/His 922601 734203 457382 582149 86559 80667 35762 40240 82873 81470 94699 84688 55090
Ser/His 93712 92901 80298 84929 16040 0 13425 17637 19999 42050 20230 16287 12232
Triacetin 75643 72578 87576 58224 65128 53586 71616 94654 58030 85531 110332 68467 65904
Histidine trimethylbetaine 18728164 23161878 23032756 11021183 16351496 15654894 19075410 15418364 14663939 16722780 24446208 24008362 10243460
Methyl 2-diazoacetamidohexonate 1632004 2262662 1115814 821029 902170 1230386 890903 980586 1028188 1413775 1781464 1737608 739673
Asn/Pro 1733237 1336563 1301243 1299886 333576 336910 329759 510510 628774 402346 388711 411086 324676
Asparaginyl-Hydroxyproline 62634 78662 76287 78739 76111 72039 91751 93656 174604 99777 65590 96470 54889
Amidosulfuron 86461 100520 128103 107046 89368 128253 178282 194707 216248 132953 92200 128535 87693
Otonecine 309649 505912 594073 372033 287049 395360 262800 370019 328684 219877 344378 407880 389415
Thr/Pro 1468506 1124059 1640940 1340888 876905 454518 213710 361550 398522 560510 580299 410701 486013
Val/Asp 373177 237193 210218 278321 44335 27482 62928 75604 98513 53502 51205 69522 41620
Gamma-Glutamyl-Se-methylselenocysteine 840451 535576 391931 879051 1353983 678485 2503265 619727 264527 1595946 912919 565801 908665
Deoxyguanidinoproclavaminic acid 134453 156821 192722 125632 124198 54039 208499 280333 249848 140329 148274 147920 147968
Ala/Ala/Ala 0 0 0 0 0 0 0 0 0 0 0 0 0
Ala/Ala/Ser 170312 147573 141322 120184 0 0 0 30004 43496 27116 0 0 0
Ala/Ser/Ser 0 76144 104261 46178 87433 96479 118330 166558 84665 49321 25716 80373 50873
8-Amino-7-oxononanoate 3648064 5471256 10070893 5426036 4944794 6015796 3512813 3981958 2331233 2931063 5063080 4905413 4709693
Acetylcarnitine 50245 42153 56390 47508 62840 53552 86391 97966 37701 32273 60014 48133 44633
Pantothenic acid 438951 603521 519655 403683 596387 478587 862351 591369 619908 782570 579906 496494 400645
Muramic acid 2398515 3253129 3243439 2257862 2502781 2018352 4276680 4203266 3179151 3909720 2886756 2585720 2249311
Neuraminic acid 106296 138004 134852 99782 94296 108490 121597 196331 213374 192887 129491 114487 85690
Ile/Ala 2234946 3697982 2944902 1449047 1714327 2104351 3193701 3453874 2057975 1867445 3880512 3430129 1202424
Ile/Ser 332117 411925 453082 527549 122808 65559 12910 31696 61309 64459 92824 68785 124500
N2-(D-1-Carboxyethyl)-L-arginine 188870 193771 323176 253470 237521 210746 361741 360825 213741 205399 282539 162826 226528
5-isobutylthioribose 178228 220602 222580 180046 172819 189730 185258 260239 404838 457712 159461 200394 143586
Ala/Lys 115737 135840 130770 129604 0 0 0 0 0 0 0 0 0
Lys/Ser 681812 637229 679171 578270 98620 83326 71497 77281 75684 98805 98143 80468 80272
Ala/Arg 66189 95070 85077 88550 0 0 0 0 0 0 0 0 0
Ser/Arg 157430 153461 160518 192693 0 0 0 0 0 11067 0 0 0
N6,N6,N6-Trimethyl-L-lysine 2128612 3582752 2532221 1688356 1791835 3270465 3007379 4468212 4813415 4886076 2738056 2506839 1514563
Isoquinoline 17790 33233 18461 10344 0 0 125738 131023 109954 101713 37284 38885 0
2-Hydroxy-6-ketononatrienedioate 90340 176626 120836 163515 89233 63790 54412 103771 63201 97224 116496 156025 96676
Selenium Sulfide 80144 82271 95747 82675 64122 76776 96693 121117 92983 84394 72142 89778 88283
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name retention time Mass KEGGid Lmid InchiKEY HMDBID
1H-Indole-3-acetamide 7.824492624 174.0793005 C02693 0 ZOAMBXDOGPRZLP-UHFFFAOYSA-N HMDB0029739
Chorismate 7.955508907 243.0743046 C00251 0 WTFXTQVDAKGDEY-HTQZYQBOSA-N HMDB0012199_HMDB12199
Ferulic acid 4-sulfate 14.51163005 295.9967251 0 0 PZPATWACAAOHTJ-UHFFFAOYSA-N HMDB0127955_HMDB0029200
Kynurenine 10.90574619 208.0846871 C00328 0 YGPSJZOEDVAXAB-QMMMGPOBSA-N HMDB00684_HMDB0000684
Inosine 10.87860603 268.0808237 C00294 0 UGQMRVRMYYASKQ-KQYNXXCUSA-N HMDB0000195_HMDB00195
thioacetazone 23.8991562 236.0734577 0 0 SRVJKTDHMYAMHA-WUXMJOGZSA-N 0
2-(4-sulfophenyl)butyrate 13.78001758 244.0406505 0 0 UBOLIQIJRBLRGQ-UHFFFAOYSA-N 0
dIMP 14.37025314 332.0524851 C06196 0 PHNGFPPXDJJADG-RRKCRQDMSA-N HMDB06555_HMDB0006555
6-Hydroxyl-1,6-dihydropurine ribonucleoside 14.46696075 270.0965017 C04583 0 WGRXVKRHIMUTPD-AFPKLJJXSA-N 0
Adenosine monophosphate 13.46291326 347.0628718 D06299_C00020 0 UDMBCSSLTHHNCD-KQYNXXCUSA-N HMDB0000045_HMDB00045
Asn/His 12.96199721 269.1123732 0 0 FFMIYIMKQIMDPK-UHFFFAOYSA-N HMDB0028733
2-(4-Methyl-5-thiazolyl)ethyl butanoate 13.3702578 230.1094748 0 0 GDRZNYCKSKHESZ-UHFFFAOYSA-N HMDB0032418
Biotin 8.612773403 244.0880055 C00120 0 YBJHBAHKTGYVGT-ZKWXMUAHSA-N HMDB0000030_HMDB00030
Thr/His 11.25833274 256.1171567 0 0 WXVIGTAUZBUDPZ-UHFFFAOYSA-N HMDB0029063
1-O-malyl-beta-D-glucose 14.71244403 313.1011312 0 0 JNPIKEGPAFWHLI-RFSIWRIWSA-M 0
Biotin amide 10.58241664 243.1040658 C01893 0 XFLVBMBRLSCJAI-ZXFLCMHBSA-N HMDB01458_HMDB0001458
Ala/Gly/Pro 12.42549411 243.1218677 0 0 MQIGTEQXYCRLGK-BQBZGAKWSA-N 0
Cys/Gly/Pro 10.54258899 275.0939197 0 0 SKSJPIBFNFPTJB-BQBZGAKWSA-N 0
Linatine 11.00862802 259.1168274 C05939 0 KWWHDNLMGLRNRN-UHFFFAOYSA-N HMDB0038516
N2-gamma-Glutamylglutamine 14.25152064 275.1117134 C05283 0 JBFYFLXEJFQWMU-WDSKDSINSA-N HMDB11738_HMDB0011738
Ala/Asp/Ser 15.37216292 291.1066568 0 0 BUDNAJYVCUHLSV-ZLUOBGJFSA-N 0
glutathione sulfinate 16.65440367 339.0736544 0 0 DMAPAHUEYHXRFI-WDSKDSINSA-L 0
Neotussilagine 10.46596493 199.1211578 C10411 0 LADVYSUMGRTFSZ-UHFFFAOYSA-N HMDB0031820
malyl alpha-D-glucosaminide 15.20537419 295.0908516 0 LMFA13010058 DFSUVSNIIHLGAX-NKQVSKEESA-N 0
Val/Pro 5.710655228 214.131722 0 0 GIAZPLMMQOERPN-UHFFFAOYSA-N HMDB0029135
2'-Deoxy-5-hydroxymethylcytidine-5'-triphosphate 17.56392929 496.9992958 C11039 0 DLHNIFPAUZVLLA-XLPZGREQSA-N 0
N-(L-Arginino)succinate 16.51340777 290.1226883 C03406 0 WSQWJAOQSDPYTD-BQBZGAKWSA-N HMDB00052
Met/Ala/Gly 12.63559492 277.1095938 0 0 GAELMDJMQDUDLJ-BQBZGAKWSA-N 0
Gamma glutamyl ornithine 13.20335157 261.1330669 0 0 FCQBDQYWNGUTPD-BQBZGAKWSA-N HMDB02248_HMDB0002248
Capryloylglycine 10.59533676 201.1364462 0 0 SAVLIIGUQOSOEP-UHFFFAOYSA-N HMDB00832_HMDB0000832
Propionylcarnitine 9.828275164 217.1313857 C03017 LMFA07070105_LMFA07070005_LMFA07070099 UFAHZIUFPNSHSL-UHFFFAOYSA-N HMDB0000824_HMDB0062514_HMDB00824
Ile/Thr 7.853337479 232.1421844 0 0 DRCKHKZYDLJYFQ-UHFFFAOYSA-N HMDB0028917
Lys/Asn 16.46386151 260.1487162 0 0 JPNRPAJITHRXRH-UHFFFAOYSA-N HMDB0028946
Asn/Arg 16.41370943 288.1549428 0 0 NPDLYUOYAGBHFB-UHFFFAOYSA-N HMDB0028725
Lys/Thr 15.82586175 247.1533948 0 0 ZOKVLMBYDSIDKG-UHFFFAOYSA-N HMDB0028961
Chlordane 27.46000001 405.7969336 C14176 0 BIWJNBZANLAXMG-YQELWRJZSA-N 0
Quinaldic acid 7.796246652 173.0476198 C06325 0 LOAUVZALPPNFOQ-UHFFFAOYSA-N HMDB0000842_HMDB00842
Kynurenic acid 8.205644246 206.0693675 C01717 0 HCZHHEIFKROPDY-UHFFFAOYSA-N HMDB00715_HMDB0000715
2-Aminonaphthalene 11.59754945 143.0734657 C02227 0 JBIJLHTVPXGSAM-UHFFFAOYSA-N HMDB0041802
Brassicanal A 22.84108993 208.0675013 C11048 0 ITVZJCAUYSGPDZ-UHFFFAOYSA-N HMDB0038591
Tryptophan 11.61407393 204.089958 C00525_C00806_C00078 0 QIVBCDIJIAJPQS-SECBINFHSA-N HMDB13609_HMDB00929_HMDB0013609_HMDB0030396_HMDB0000929
5-Hydroxy-L-tryptophan 10.82068408 220.0848032 C00643_C01017 0 LDCYZAJDBXYCGN-VIFPVBQESA-N HMDB0000472_HMDB00472
N'-Formylkynurenine 12.06287776 236.0796984 C02406_C02700_C15605 0 BYHJHXPTQMMKCA-UHFFFAOYSA-N HMDB0060485_HMDB0001200_HMDB01200
(2R,3S)-Piscidic acid 12.70538839 273.0847759 0 0 TUODPMGCCJSJRH-UHFFFAOYSA-N HMDB0030809
cycloguanil 11.21664924 251.0944676 0 0 QMNFFXRFOJIOKZ-UHFFFAOYSA-N HMDB0060974
alanyl-L-alpha-thiophenylglycine 11.09804002 271.0990256 0 0 LKRSOYOILMFPEV-UHFFFAOYSA-N 0
5'-Methylthioadenosine 7.833537112 297.0894772 C00170 0 WUUGFSXJNOTRMR-IOSLPCCCSA-N HMDB01173_HMDB0001173
Pro/His 12.0064337 252.1222025 0 0 BEPSGCXDIVACBU-UHFFFAOYSA-N HMDB0029019
N-Ribosylhistidine 15.27023811 287.1112779 0 0 TTYCFBAOLXCFAB-VAPHQMJDSA-N HMDB0002089_HMDB02089
Val/His 9.243653341 254.1380248 0 0 BNQVUHQWZGTIBX-UHFFFAOYSA-N HMDB0029129
Ala/Asn/Asp 15.16218866 318.1174488 0 0 GFBLJMHGHAXGNY-ZLUOBGJFSA-N 0
cytidine 5'-{[hydroxy(2-hydroxyethyl)phosphonoyl]phosphate} 13.82289271 431.0491676 0 0 ODFOOQGQRDVSPW-PEBGCTIMSA-L 0
Ophthalmic acid 13.11896715 289.127444 0 0 JCMUOFQHZLPHQP-BQBZGAKWSA-N HMDB0005765_HMDB05765
Homoglutathione 12.63944056 321.0994894 C04544 0 HKBNQXMLSMKLJV-UHFFFAOYSA-N HMDB0029395
Glu/Ala/Ser 14.50973818 305.122326 0 0 MXOODARRORARSU-ACZMJKKPSA-N 0
Heterodendrin 12.72973264 261.1211732 C08332 0 CQWWASNOGSDPRL-MPVQUNCYSA-N 0
N-(1-Deoxy-1-fructosyl)proline 17.48333856 294.1429035 0 0 GSFRYAKUDPPHHG-MKSMHYHASA-N HMDB0038493
Ile/Pro 10.21655475 228.1474318 0 0 BBIXOODYWPFNDT-UHFFFAOYSA-N HMDB11174_HMDB0011174
N-Acetylneuraminic acid 9-phosphate 14.89834687 406.098461 C06241 0 SQMNIXJSBCSNCI-LUWBGTNYSA-N HMDB06268_HMDB0004381
Serotinose 14.39857504 334.0873362 C08245_C11535_C01625 0 QYNRIDLOTGRNML-UHFFFAOYSA-N HMDB0029897
Lys/Pro 15.22917185 243.1583653 0 0 AIXUQKMMBQJZCU-UHFFFAOYSA-N HMDB0028959
Ile/Cys/Gly 10.96336181 291.1251673 0 0 PFTFEWHJSAXGED-ZKWXMUAHSA-N 0
Glu/Lys 16.6871123 275.1485533 C04700 0 BBBXWRGITSUJPB-YUMQZZPRSA-N HMDB04207_HMDB0004207
Glu/Arg 16.44854309 303.1539326 0 0 MPZWMIIOPAPAKE-BQBZGAKWSA-N HMDB0028813
Tecostanine 19.92718552 205.1446967 C09989 0 CRVXJVHSLVEDRI-UHFFFAOYSA-N 0
Butyrylcarnitine 8.903245375 231.1470815 C02862 LMFA07070003_LMFA07070054 QWYFHHGCZUCMBN-SECBINFHSA-N HMDB02013_HMDB0002013
Hydroxybutyrylcarnitine 11.42315506 247.1419853 0 LMFA07070037_LMFA07070071 UEFRDQSMQXDWTO-GKAPJAKFSA-N HMDB0062735_HMDB0013127_HMDB13127
tunicamine 14.35471315 311.1215808 0 0 VEIVJIBQYGHAIH-AXBJHQMOSA-O 0
Ile/Val 4.821680341 230.1628646 0 0 BCXBIONYYJCSDF-UHFFFAOYSA-N HMDB0028920
Lys/Ala/Gly 16.2620243 274.164339 0 0 XFIHDSBIPWEYJJ-YUMQZZPRSA-N 0
Val/Arg 13.63113819 273.1801579 0 0 IBIDRSSEHFLGSD-UHFFFAOYSA-N HMDB0029121
cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene 13.11404287 218.0402847 C06721 0 OOOXLVUNFHBSNL-PRHODGIISA-N 0
phenyl sulfoxide 16.94950405 202.0453359 0 0 JJHHIJFTHRNPIK-UHFFFAOYSA-N 0
1-(Methylthio)-5-phenyl-1-penten-3-yne 12.01256291 188.0664267 0 0 BQJDNQQWNLQSGB-XFFZJAGNSA-N HMDB0032688
3-Oxo-carbofuran 7.926884213 235.0844038 0 0 WXNZYYXXILQTKX-UHFFFAOYSA-N HMDB0032776
3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-3-hydroxypropanal 13.13843183 276.0610207 0 0 VBFUQFWTIKCETR-UHFFFAOYSA-N HMDB0128666
N-Acetylvanilalanine 4.567790633 253.0948966 0 0 UKDKTHYZLXZOSS-UHFFFAOYSA-N HMDB0011716_HMDB11716
His/His 11.21816501 292.1284092 0 0 SGCGMORCWLEJNZ-UHFFFAOYSA-N HMDB0028887
Asp/Gly/His 14.30625256 327.1175292 0 0 ZSVJVIOVABDTTL-YUMQZZPRSA-N 0
3-(Dimethylamino)propyl benzoate 8.136739323 207.1260166 C14168 0 HYFRSDYVPRIFOE-UHFFFAOYSA-N 0
Cerulenin 10.28101448 223.1206455 C12058 0 GVEZIHKRYBHEFX-GHMZBOCLSA-N HMDB0015168
Ala/Asp/Pro 14.39838813 301.1273961 0 0 YSMPVONNIWLJML-FXQIFTODSA-N 0
Asp/Pro/Ser 13.68534307 317.1223009 0 0 FAUPLTGRUBTXNU-FXQIFTODSA-N 0
Slaframine 10.13801344 240.1471446 C06185 0 UQNSGOYQGBXKSN-MCIGGMRASA-N 0
His/Leu 5.162017131 268.1536403 C05010 0 MMFKFJORZBJVNF-UHFFFAOYSA-N HMDB0028889
Ala/Asn/Pro 12.20830052 300.1432615 0 0 XCVRVWZTXPCYJT-FXQIFTODSA-N 0
Thr/Ala/Pro 15.24929734 287.1480914 0 0 LVHHEVGYAZGXDE-KZVJFYERSA-N 0
Glu/Ala/Thr 13.22123329 319.1377082 0 0 FYBSCGZLICNOBA-XQXXSGGOSA-N 0
Aspartylglycosamine 15.83342631 335.1327656 C04540 0 YTTRPBWEMMPYSW-HRRFRDKFSA-N HMDB00489_HMDB0000489
Lys/His 16.1931183 283.1644488 0 0 IGRMTQMIDNDFAA-UHFFFAOYSA-N HMDB0028953
N-(3-oxooctanoyl)-L-homoserine 13.53184972 259.1419573 0 0 VUBQCPVNCMCCJD-UHFFFAOYSA-N 0
Ala/Ala/Ala/Ser 15.96840996 318.1539153 0 0 CKAPPXBMIVQTMA-XAMCCFCMSA-N 0
Asp/Gly/Arg 17.66892208 346.1600551 0 0 YNCHFVRXEQFPBY-BQBZGAKWSA-N 0
Neohesperidose 15.97862382 348.1030335 C08244 0 VSRVRBXGIRFARR-UHFFFAOYSA-N HMDB0029523
Ile/Ala/Ser 13.78978267 289.1641265 0 0 HDOYNXLPTRQLAD-JBDRJPRFSA-N 0
2-Methylbutyroylcarnitine 8.232476785 245.1627062 0 LMFA07070034 IHCPDBBYTYJYIL-UHFFFAOYSA-N HMDB00378_HMDB0000378
hydroxyisovaleroyl carnitine 10.66776813 261.1575396 0 LMFA07070073 DHRNMNHPSWBJEN-UHFFFAOYSA-N HMDB0062555
Leu/Leu 4.781818531 244.1781142 C11332 0 LCPYQJIKPJDLLB-UHFFFAOYSA-N HMDB0028933
8-methylthiooctylhydroximoyl-L-cysteine 15.71052172 308.1219376 0 0 WRJULZYRRYOGJO-UHFFFAOYSA-N 0
Ile/Lys 12.48286489 259.1898409 0 0 UWBDLNOCIDGPQE-UHFFFAOYSA-N HMDB0028912
Ile/Arg 12.37619907 287.1957475 0 0 HYXQKVOADYPQEA-UHFFFAOYSA-N HMDB0028901
dibenzothiophene-5-oxide 11.43725858 222.0116241 0 0 NGDPCAMPVQYGCW-UHFFFAOYSA-N 0
gamma-Fagarine 22.07120642 229.0739761 C10676 0 KFBCTNNQFGONHB-UHFFFAOYSA-N HMDB0030195
5-[5-(Methylthio)-4-penten-2-ynyl]-2-furanacrolein 13.31481965 232.0553451 0 0 UGVHOJSVUOERFS-QXOCYMRCSA-N HMDB0031070
Halosulfuron-methyl 17.57086444 434.0422103 C18442 0 FMGZEUWROYGLAY-UHFFFAOYSA-N HMDB0034859
(indolylmethylthiohydroximoyl)-L-cysteine 12.89061609 315.0655568 C16518 0 GREVXYZKHGJYAU-UHFFFAOYSA-N 0
Phe/Asn 8.064674397 279.1220356 0 0 BXNGIHFNNNSEOS-UHFFFAOYSA-N HMDB0028990
benzoyl-L-arginine 14.93304194 295.1642373 C03001 0 RSYYQCDERUOEFI-SNVBAGLBSA-N 0
4-Heptyloxyphenol 27.90823677 208.1464957 C14236 0 HZBABTUFXQLADL-UHFFFAOYSA-N 0
Glu/Ala/Pro 14.24399177 315.1428451 0 0 IRDASPPCLZIERZ-CIUDSAMLSA-N 0
Lactoylglutathione 15.65676306 379.1049757 C03451 0 VDYDCVUWILIYQF-UHFFFAOYSA-N HMDB0062624_HMDB0001066_HMDB01066
Cysteineglutathione disulfide 16.66547981 426.0877543 C05526 0 BNRXZEPOHPEEAS-PPSBICQBSA-N HMDB0000656_HMDB00656
tridecadienoic acid 6.236812517 227.1884912 0 LMFA01030245_LMFA01030244 PTYZGNZCLHAQEB-BNFZFUHLSA-N 0
Glu/Ala/Val 10.77604575 317.1589204 0 0 NCWOMXABNYEPLY-NRPADANISA-N 0
Ala/Thr/Ala/Ser 16.31668358 348.1643659 0 0 AAVNFMNYTSGOCG-PQFOHKHZSA-N 0
Hydroxyhexanoycarnitine 9.223297355 275.1734741 0 LMFA07070072 VYEONLJQPYRKAN-DTIOYNMSSA-N HMDB13131_HMDB0013131
Lys/Val/Gly 13.81819748 302.1954459 0 0 VKCPHIOZDWUFSW-ONGXEEELSA-N 0
Lys/Thr/Ser 15.31507499 334.1852016 0 0 RMOKGALPSPOYKE-KATARQTJSA-N 0
3-Amino-6H-dibenzo[b,d]pyran-6-one 22.0675634 211.0634151 C14952 0 YQQVBNFLJJKBGW-UHFFFAOYSA-N 0
Nitisinone 12.10328781 329.0508863 0 0 OUBCNLGXQFSTLU-UHFFFAOYSA-N HMDB0014492
Gentisin 14.67877772 258.0522127 C10066 0 XOXYHGOIRWABTC-UHFFFAOYSA-N HMDB0031760
aeruginosin A 23.89226462 253.0851263 0 0 BYCCNAAWRIKPAF-UHFFFAOYSA-N 0
Murrayanine 22.83991008 225.0790029 C09228 0 FWNZQNAJETXQPP-UHFFFAOYSA-N HMDB0038849
cis-Resveratrol 3-sulfate 13.81556334 308.0351146 0 0 DULQFFCIVGYOFH-UPHRSURJSA-N HMDB0041712
Vulgaxanthin-II 15.19512738 362.0723485 C08569 0 HWOAHVAPMFFSAN-PVXSWLFQSA-N 0
Triadimenol 15.53714329 295.1089485 C11127 0 BAZVSMNPJJMILC-UHFFFAOYSA-N 0
Lenticin 8.804277416 246.1367223 C09213 0 AOHCBEAZXHZMOR-ZDUSSCGKSA-N HMDB0061115
N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole 11.24967391 278.1269482 C05775 0 HLRUKOJSWOKCPP-RYSNWHEDSA-N HMDB0011112_HMDB11112
Chlorambucil 13.87796641 303.0796933 C06900 0 JCKYGMPEJWAADB-UHFFFAOYSA-N HMDB0014436
Ala/Gly/Tyr 9.915649137 309.132515 0 0 NIZKGBJVCMRDKO-KWQFWETISA-N 0
4-coumaroyl-3-hydroxyagmatine 20.93035522 309.1798734 0 0 ZOASRUGREWIJSO-UHFFFAOYSA-N 0
Glu/Asp/Val 15.4892334 361.1486078 0 0 WATXSTJXNBOHKD-LAEOZQHASA-N 0
Ala/Ala/Ala/Pro 9.946774534 328.1745281 0 0 IZXURCUWTGEUAM-XKNYDFJKSA-N 0
Ala/Pro/Ser/Ser 14.20232498 360.1640001 0 0 DUNNSAWLIJOLBZ-XKNYDFJKSA-N 0
Ala/Thr/Ala/Asp 15.01103246 376.1589884 0 0 KRXOJRJVYWSSJJ-CRKKBNSPSA-N 0
Asp/Thr/Cys/Cys 16.39919793 440.1032947 0 0 YXNAGDAGXZIREM-FVAYPZGXSA-N 0
CDP-ribitol 16.16235752 537.0760713 C00789 0 DPJKHFICSGCNIR-HCYGEMCESA-N 0
Glu/Met/Thr 11.96158326 379.1409905 0 0 YHOJJFFTSMWVGR-HJGDQZAQSA-N 0
Asn/Thr/Cys/Ser 14.96132853 423.1421664 0 0 LWZJRCZAVNQRCR-FVAYPZGXSA-N 0
N-Acetyllactosamine 13.74773359 383.1426005 C00611 0 KFEUJDWYNGMDBV-LODBTCKLSA-N HMDB0001542_HMDB01542
Ala/Met/Cys/Cys 11.6033627 443.1339453 0 0 GDMHBYKJGGSLOD-XKNYDFJKSA-N 0
Asn/Lys/Gly/Gly 15.62938825 374.1914866 0 0 OZZACKHDNQVXGU-IUCAKERBSA-N 0
Ile/Gly/Lys 13.05296258 316.2109714 0 0 PDTMWFVVNZYWTR-NHCYSSNCSA-N 0
Xestoaminol C 11.49294423 229.2405651 0 LMSP01080033 WMUMHAZHWIUBPN-UONOGXRCSA-N 0
Nigakinone 15.21485793 252.0534636 C16996 0 XPMYKCPEDQIDCM-UHFFFAOYSA-N HMDB0030228
Chlorosesamone 11.71256059 292.049662 0 0 CRNOJRLIVCGQAY-UHFFFAOYSA-N HMDB0035529
Prosulfuron 11.58827066 419.0863976 C10950 0 LTUNNEGNEKBSEH-UHFFFAOYSA-N 0
(1,3-diphenylpropoxy)sulfonic acid 16.55607685 292.0770232 0 0 NHBDIFPGEJWWES-UHFFFAOYSA-N HMDB0135230
Salicyluric beta-D-glucuronide 14.74219007 393.0669562 0 0 OEPADIDIUZTYOX-QKZHPOIUSA-N HMDB0240252
Trp/Asn 9.762293617 318.1327712 0 0 GRQCSEWEPIHLBI-UHFFFAOYSA-N HMDB0029078
Ile/Tyr 8.442244057 294.1583423 0 0 MUFXDFWAJSPHIQ-UHFFFAOYSA-N HMDB0028919
Ngaione (-) 27.09616422 250.1568732 C09689 LMPR0103020001 WOFDWNOSFDVCDF-CABCVRRESA-N 0
Lys/Phe 11.8510833 293.1738843 0 0 QCZYYEFXOBKCNQ-UHFFFAOYSA-N HMDB0028958
Glu/Glu/Pro 16.41950427 373.148363 0 0 KUTPGXNAAOQSPD-GUBZILKMSA-N 0
Phe/Arg 13.07238495 321.1796964 0 0 OZILORBBPKKGRI-UHFFFAOYSA-N HMDB0028989
Arg/Tyr 14.12832938 337.1748275 0 0 XTWSWDJMIKUJDQ-UHFFFAOYSA-N HMDB0028721
CDP-glucose 13.4712416 565.0721536 C00501 0 CGPHZDRCVSLMCF-JZMIEXBBSA-N HMDB0003369_HMDB03369
Ala/Val/Gly/Pro 5.381316086 342.1901518 0 0 WSMLXNLWOXQZKS-NHCYSSNCSA-N 0
Ala/Val/Asp/Ser 12.12701119 390.1748018 0 0 DDPKBJZLAXLQGZ-KBIXCLLPSA-N 0
Ala/Leu/Ala/Ala 4.828546651 344.2058711 0 0 JKFRFUQLUXYUDM-NAKRPEOUSA-N 0
Ala/Lys/Ala/Ala 14.18296216 359.2162838 0 0 JBVOAPNOBCMBBQ-NAKRPEOUSA-N 0
3,3',7-Trihydroxy-4'-methoxyflavone 16.99205743 300.0635832 C05902_C04293_C10038_C10098_C17059_C10058 LMPK12110965_LMPK12111080_LMPK12113089_LMPK12111362_LMPK12110127_LMPK12110799_LMPK12110824_LMPK12111589_LMPK12111624_LMPK12111569_LMPK12111303_LMPK12110728_LMPK12112803_LMPK12113090_LMPK12110563_LMPK12111159_LMPK12111302_LMPK12113082_LMPK12111602_LMPK12111045_LMPK12111989_LMPK12113091_LMPK12111623_LMPK12110942_LMPK12111363_LMPK12112801_LMPK12111567_LMPK12110135_LMPK12111990_LMPK12111161_LMPK12112589_LMPK12111568_LMPK12112539_LMPK12112688_LMPK12111162_LMPK12111364 VHNWVABJHPRFGC-UHFFFAOYSA-N HMDB0029676_HMDB0030667_HMDB0137306_HMDB0030659_HMDB0029492_HMDB0132137_HMDB0037339_HMDB0037441_HMDB0128581
BPH-674 15.61445685 521.8963343 0 0 UQVFFWAGEQWWMP-UHFFFAOYSA-N 0
2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole 11.4273677 268.1038232 C11571 0 IMUKUMUNZJILCG-UHFFFAOYSA-N 0
Trp/Cys/Gly 9.284314818 364.1202886 0 0 WQYPAGQDXAJNED-AAEUAGOBSA-N 0
Met/Phe/Gly 11.58723305 353.1407634 0 0 KRLKICLNEICJGV-STQMWFEESA-N 0
Dihydrozeatin-O-glucoside 10.81867051 383.1799735 C16448 0 QRZHDHJUYBONQQ-CLORPHGJSA-N HMDB0012214_HMDB12214
Ala/Cys/Cys/Cys/Asn 13.15593254 512.1183168 0 0 NFMASAQRDZOEJM-WYCDGMCDSA-N 0
Prosopinine 5.890477063 287.2460308 0 LMSP01080049 SEUBYHFHBZVRCC-QGAIPKOMSA-N 0
Longifolonine 7.813983016 314.1266521 C09569 0 XUPKMHYGWVWELF-UHFFFAOYSA-N 0
phe-FMDP 11.26332751 363.1439322 0 0 ZDSAILYUAITBJS-UHFFFAOYSA-N 0
Phe/Gly/His 7.887631508 359.1590456 0 0 XEXSSIBQYNKFBX-KBPBESRZSA-N 0
4-Methoxyglucobrassicin 15.19461649 478.0708703 C08423 0 IIAGSABLXRZUSE-UFRBAHOGSA-N 0
Cys/Gly/Ser/Tyr 11.09054828 428.1362157 0 0 JNRBGMKNGVBMHP-AVGNSLFASA-N 0
Ala/Asn/Pro/Pro 10.96158927 397.1953867 0 0 VCZXXTYRCBKDHO-BJDJZHNGSA-N 0
Ala/Cys/Cys/Asn/Thr 16.4167287 510.1562265 0 0 LODWDEOJOJEKOX-ULFNMBANSA-N 0
Cys/Cys/Asn/Ser/Thr 16.8495397 526.1517732 0 0 IBIWZVCIJROORH-UJUJDDPLSA-N 0
Ile/Lys/Pro 21.35076346 356.2421428 0 0 GLYJPWIRLBAIJH-XUXIUFHCSA-N 0
Ala/Leu/Gly/Arg 11.25085259 415.2533668 0 0 CCTSHMQZEFMKCD-SRVKXCTJSA-N 0
versicolorin A 17.55419371 355.0683187 0 0 SJNDYXPJRUTLNW-UHFFFAOYSA-N 0
Compound VII 22.06201352 348.123518 C06489 0 FCSKOFQQCWLGMV-UHFFFAOYSA-N 0
Thiazinamium 12.49902039 297.1423381 0 0 CDXCCYNINPIWGE-UHFFFAOYSA-N HMDB0240235
quinocarcin 22.84209792 330.1578544 0 0 VOUMVHRRAVBACH-RXCQEBQVSA-M 0
Zearalenone 4-sulfate 13.28511272 420.0850991 0 0 GQAJNGUAQKYPCH-XVNBXDOJSA-N HMDB0033623
Thr/Trp/Cys 15.34237202 408.1465522 0 0 DKNYWNPPSZCWCJ-GBALPHGKSA-N 0
Ile/Cys/Phe 8.793594163 381.1719287 0 0 SYVMEYAPXRRXAN-MXAVVETBSA-N 0
Phe/Cys/Arg 14.27833716 424.1891872 0 0 PDUVELWDJZOUEI-IHRRRGAJSA-N 0
Ala/Lys/Asp/Pro 14.65502916 429.2220804 0 0 PZTOZOZGAVAMAP-CYDGBPFRSA-N 0
Ala/Glu/Asn/Ile 11.39708337 445.2175486 0 0 SUHCKNOJKZGVMY-VITBEWHZSA-N 0
1,4-beta-D-Glucan 3.888954358 536.1587774 C00760_C00760 0 LRQOQMWIEDQCHM-XCJASTIHSA-N HMDB0006944_HMDB06944
(9xi,10xi,12xi)-9,10-Dihydroxy-12-octadecenoic acid 5.73599684 331.2721575 C14828 LMFA02000161_LMFA01050126 XEBKSQSGNGRGDW-JXMROGBWSA-N HMDB0031679
Palmitoylethanolamide 4.596925111 299.2824457 C16512 LMFA08040013_LMFA08040046_LMFA08040057 HXYVTAGFYLMHSO-UHFFFAOYSA-N HMDB0002100_HMDB02100
Rugosinone 13.18397666 353.0891637 C09634 0 MMPVUYPJIFYAEK-UHFFFAOYSA-N 0
6-Hydroxy-R-acenocoumarol 12.6322982 369.0839841 0 0 SUHPKJKJROTWOQ-AWEZNQCLSA-N HMDB0060882
Gravacridonolchlorine 11.35177683 375.0880857 0 0 OYGSTYGNRLPAMK-UHFFFAOYSA-N HMDB0029329
Pencycuron 11.25486481 328.134919 C11012 0 OGYFATSSENRIKG-UHFFFAOYSA-N 0
Aloesin 13.90479519 394.1258748 C08994 0 HKIKAXXIWJHWLY-ZIIYPAMZSA-N 0
Ala/Asp/Cys/Tyr 8.19925988 470.1474736 0 0 ZCFAEMDYVGMJLT-HBEIAFGSSA-N 0
Asp/Cys/Ser/Tyr 16.29617661 486.1423389 0 0 IGYAEUBDNOEWGV-XUXIUFHCSA-N 0
Asn/Phe/Asn/Gly 12.89666673 472.1691597 0 0 HUGBAUMZJXUHCT-AVGNSLFASA-N 0
Lys/Trp/Gly 12.99241791 389.2057188 0 0 CFOLERIRBUAYAD-HOCLYGCPSA-N 0
Ala/Glu/Glu/His 15.08268829 484.1916909 0 0 RNHYAZHWJPLGBE-BQUFFADESA-N 0
Cys/Asp/Asp/Pro/Ser 3.887789622 535.1581327 0 0 GEZOPFVCTIPKBC-HTFCKZLJSA-N 0
Cys/Cys/Asp/Asn/Pro 16.83180378 550.1517833 0 0 VGVRHSUQHGZUII-HTFCKZLJSA-N 0
N,N'-Bis(g-glutamyl)-3,3'-(1,2-propylenedithio)dialanine 3.906964115 540.1548562 0 0 RYMQVKWYNXBGIX-UHFFFAOYSA-N HMDB0038667
19-hydroxy-1,1,1-trifluoro-10(Z)-nonadecen-2-one 14.4848386 372.2257654 0 0 MRWIAFJLUOHGPO-IWQZZHSRSA-N 0
Cys/Cys/Asn/Gln/Thr 15.24919079 567.177447 0 0 GECFZUDXDMIHOG-FWXRFIIYSA-N 0
Ala/Lys/Lys/Asp 14.19367142 460.2640375 0 0 PWDFZPWDQFGGLR-XUXIUFHCSA-N 0
Asn/Lys/Met/Thr 9.392644359 492.2362905 0 0 OWPZLCQVFKRFAO-MCZMQQNQSA-N 0
Ala/Lys/Thr/Arg 3.696634505 491.3169904 0 0 XNTZHOHDLQTJEX-NDKCEZKHSA-N 0
CTAB 8.561599238 283.32384 C11275 0 RLGQACBPNDBWTB-UHFFFAOYSA-N 0
Avicularin 10.82108332 451.1126326 0 LMPK12112169_LMPK12112177_LMPK12111370_LMPK12112167_LMPK12112226_LMPK12111176_LMPK12113115_LMPK12111183_LMPK12111180_LMPK12111181_LMPK12113118_LMPK12113119_LMPK12112168_LMPK12110840_LMPK12110883_LMPK12112182 BDCDNTVZSILEOY-BQCJVYABSA-N HMDB0033795_HMDB0037595_HMDB0030860_HMDB0037927
Kaempferol 3-sulfate-7-alpha-arabinopyranoside 12.57005743 498.0481731 0 LMPK12111975 WQCLONBBNHKASY-KVHDQCBUSA-N 0
7-chloro-2-(3,4-dimethoxyphenyl)-8-hydroxy-3,5,6-trimethoxy-4H-chromen-4-one 12.95668866 422.0766158 0 0 FFWMOSLOFUMAPB-UHFFFAOYSA-N HMDB0135835
1,6-Digalloyl-beta-D-glucopyranose 14.65652603 484.0853655 C04101 0 LYGRISUQIZNHGM-UHFFFAOYSA-N HMDB0039179
Galipine 4.715914336 323.1517349 C10683 0 JOJJOVBSZOUHPU-UHFFFAOYSA-N 0
Canadine 4.721168462 356.1733293 C11818_C03329 0 VZTUIEROBZXUFA-INIZCTEOSA-N 0
8-(3,3-Dimethylallyl)spatheliachromene 12.78131963 326.1510546 C09002 0 NVMMHCGADVNCFH-UHFFFAOYSA-N 0
Kievitone hydrate 10.21604419 374.1368684 C02549 0 QISUKJAAXYVLMA-UHFFFAOYSA-N HMDB0038111
tetrahydrocolumbamine 11.11434583 341.162649 C04118 0 KDFKJOFJHSVROC-INIZCTEOSA-N 0
Thr/Trp/Pro 7.972368927 402.1898849 0 0 VGNKUXWYFFDWDH-HSHDSVGOSA-N 0
Trp/Cys/Arg 8.604139414 463.1989342 0 0 MZDJYWGXAIEYEP-BPUTZDHNSA-N 0
Ala/Leu/Gly/Tyr 13.10960693 422.2163066 0 0 BFRIJYMDCIAYFX-RCBQFDQVSA-N 0
Ala/Asp/Asp/Asn/Pro 14.3686028 530.1956765 0 0 YUNPHYOMKBITRZ-HTFCKZLJSA-N 0
Arg/Phe/Cys/Gly 11.10022801 481.2114203 0 0 GNKWLMWWVLFYPK-KKUMJFAQSA-N 0
Oxidized glutathione 17.00306283 612.1519463 C00127 0 YPZRWBKMTBYPTK-UHFFFAOYSA-N HMDB03337_HMDB0003337
Asn/Leu/Pro/Pro 10.89416489 439.242902 0 0 KRRVNETWOIKMLT-AJNGGQMLSA-N 0
Asn/Leu/Lys/Asp 13.26425622 488.2590531 0 0 JMVLUKZRNMICOQ-XUXIUFHCSA-N 0
1-dimethylarsinoyl-octadecane 4.252841806 391.2800849 0 LMFA11000718 FQKWIWFKMKXREW-UHFFFAOYSA-N 0
MK-129 14.1642813 384.1241392 C11034 0 ZHKWNOGSHWXSDY-UHFFFAOYSA-N 0
7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone 10.88647299 342.1827829 0 0 XYIISUAVSYEQLI-UHFFFAOYSA-N HMDB0029525
nicotinamide guanine dinucleotide 12.80464577 679.1042888 0 0 NCFRZZVNRVEQJK-UHFFFAOYSA-O 0
Ala/Phe/Thr/Pro 22.06463275 434.2164445 0 0 SBYRGZZSWWXYFH-KUHBDSFDSA-N 0
Glu/Glu/Lys/Pro 16.11177568 501.2432959 0 0 WWTOBYDOJCBNLS-AJNGGQMLSA-N 0
Cys/Lys/Thr/Thr/Thr 13.8579492 552.2572439 0 0 YYUSXUFXPMICEF-ADHCLWAYSA-N 0
Ala/Ile/Arg/Ile 28.56630927 471.3159907 0 0 ANHYDBVVGFAXLD-QNILMXGZSA-N 0
Resistomycin 12.11504415 376.0936231 C12080 0 ABLACSIRCKEUOB-UHFFFAOYSA-N 0
Aklanonic acid methyl ester 13.89240735 410.0996866 C12422 0 BQJNFNNZXWQNOB-DHDCSXOGSA-N 0
{[3,4,5-trihydroxy-6-(5-hydroxy-7-methoxy-4-oxo-2-phenyl-4H-chromen-8-yl)oxan-2-yl]methoxy}sulfonic acid 13.92614625 527.1100985 0 0 ZOGKDZSSSXJCJC-UHFFFAOYSA-N HMDB0127166
Quercetagetin 3'-methylether 7-glucoside 13.91502218 511.1325453 0 LMPK12112916_LMPK12112471_LMPK12113175_LMPK12112551_LMPK12112886_LMPK12113323_LMPK12112913_LMPK12112470_LMPK12112479_LMPK12112965_LMPK12112907_LMPK12113183_LMPK12112888_LMPK12111465_LMPK12112897_LMPK12112775_LMPK12112500_LMPK12112908_LMPK12112914_LMPK12112898_LMPK12112552_LMPK12112912_LMPK12112660_LMPK12112554_LMPK12113177_LMPK12113185_LMPK12113269_LMPK12112964_LMPK12112892_LMPK12113205_LMPK12112478 WJYMEDBNOOSKGW-UHFFFAOYSA-N HMDB0038866
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 0 KMOFHCINTGPGPT-DUXPYHPUSA-N HMDB0130151
His/Asn/Arg/Ser/Ser 15.21367726 599.2760376 0 0 FEIUZMZKZIPZMA-YTFOTSKYSA-N 0
Ala/Ile/Pro/Pro/Ser 18.0926533 241.6348356 0 0 WNSUNKJDYCDMJS-UYLCUJDWSA-N 0
erucamide 5.554299478 337.334296 0 0 UAUDZVJPLUQNMU-KTKRTIGZSA-N 0
meleagrin 15.31474131 455.1569554 0 0 JTJJJLSLKZFEPJ-LICLKQGHSA-N 0
Ala/Met/Trp/Asp 16.83089154 521.1952356 0 0 SKTRGYFCPXBCLS-JUKXBJQTSA-N 0
7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-5-[1-alpha -D- ribofuranosyl 5-phosphate]-D-ribitol 8.536288477 614.1722475 0 0 ASUOGKFKMDYVPM-UHFFFAOYSA-N 0
Lys/Met/Thr/Thr/Thr 9.534393443 580.2889204 0 0 UOWOUUOICYCHQG-DMSQCDIVSA-N 0
Palmitoylcarnitine 7.793585492 399.334622 C02990 LMFA07070098_LMFA07070079_LMFA07070004 XOMRRQXKHMYMOC-OAQYLSRUSA-N HMDB0000222_HMDB00222
LysoPE(18:1) 7.803727689 479.3012157 0 LMGP02060004 CDONWGCJDDHTLP-DJYGDJEFSA-N 0
LysoPE(18:0) 4.751943655 481.3162911 0 LMGP02050001_LMGP02050038 KIHAGWUUUHJRMS-JOCHJYFZSA-N HMDB0011130_HMDB11130_HMDB11129_HMDB0011129
bathophenanthroline sulfonate 17.53460918 492.0441251 0 0 GTBSSZZGINYBDZ-UHFFFAOYSA-N 0
Asp/Phe/Pro/His 11.1769091 514.2171325 0 0 XOGKTPDSLHEBEA-VJANTYMQSA-N 0
3,4,5-trihydroxy-6-({4-hydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)oxane-2-carboxylic acid 15.68719384 670.1933476 0 0 CQUVUZJZXPMFCL-UHFFFAOYSA-N HMDB0127460
Heptadecanoyl carnitine 4.710527061 413.3502065 0 LMFA07070067 DWSFAVOTORHAAL-UHFFFAOYSA-N HMDB0006210_HMDB06210
LysoPC(16:1) 4.773389275 493.316925 C04230 LMGP01050021_LMGP01050023_LMGP01050022 LFUDDCMNKWEORN-ZXEGGCGDSA-N HMDB0010383_HMDB10383
1-Stearoylglycerophosphoserine 4.248315907 525.306943 0 LMGP03050006 ZPDQFUYPBVXUKS-UHFFFAOYSA-N HMDB0061698
LysoPC(O-16:1) 4.709605908 479.3375384 0 LMGP01060031_LMGP01060028_LMGP01060029 PLQWZMJRHVARFU-NFPSEPLVSA-N 0
LysoPC(16:0) 7.808993877 495.3323365 C04102_C04230 LMGP01050113_LMGP01050074_LMGP01050018 ASWBNKHCZGQVJV-HSZRJFAPSA-N HMDB0010382_HMDB0062541_HMDB0240262_HMDB10382_HMDB0061702
PC(O-16:0) 4.784040586 481.3527901 C13903 LMGP01060010_LMGP01060012 VLBPIWYTPAXCFJ-UHFFFAOYSA-N 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 12.93637531 581.1689732 0 0 HRRMDWQGKZZZQR-UHFFFAOYSA-N HMDB0134608
LysoPE(20:4) 7.802761283 501.2849685 0 LMGP02050051_LMGP02050052_LMGP02050067_LMGP02050009 YWOCITMXHHTBAW-XSQXPFHXSA-N HMDB11517_HMDB0011488_HMDB11518_HMDB11487_HMDB0011517_HMDB0011518_HMDB0011487_HMDB11488
Linoleyl carnitine 4.647848379 423.3345171 0 LMFA07070009_LMFA07070092 MJLXQSQYKZWZCB-DQFWFXSYSA-N HMDB06469_HMDB06461_HMDB0006469
Oleoylcarnitine 7.784283617 425.3500081 0 LMFA07070096 ASTZXVSQSSBFOS-QHCPKHFHSA-N HMDB05065_HMDB0005065_HMDB06464
Stearoylcarnitine 7.780069634 427.3659109 0 LMFA07070008_LMFA07070051 FNPHNLNTJNMAEE-HSZRJFAPSA-N HMDB0000848_HMDB00848
PE(P-20:0) 4.670256293 493.3529246 0 LMGP02070004 GBHFCJJMZAWCCH-HFQDTZRISA-N 0
LysoPE(20:0) 4.71491289 509.3480302 0 LMGP02050045_LMGP02050012 QEQAJJJSRGAOOG-XMMPIXPASA-N HMDB11481_HMDB0011511_HMDB11511_HMDB0011481
Apetalolide 7.839585627 433.1879608 C09158 LMPK12100025_LMPK12100001 PMBLOLOJQZPEND-GIDUJCDVSA-N 0
Brusatol 14.13740913 542.1764784 C08754 0 ZZZYHIMVKOHVIH-QITDTOIPSA-N 0
Caffeoylferuloylspermidine 9.49182979 483.2361076 0 0 YUUGXIVVDZSRNR-MKICQXMISA-N HMDB0038843_HMDB0033470
Lacto-N-tetraose 16.53134562 729.2307307 C06371 0 AXQLFFDZXPOFPO-FSGZUBPKSA-N HMDB06566_HMDB0006566
LysoPC(18:3) 4.774164811 517.3165301 C04230 LMGP01050128_LMGP01050038 WKQNRCYKYCKESD-YVHLTTHBSA-N HMDB10387_HMDB0010387_HMDB0010388_HMDB10388
LysoPC(18:2) 4.730816173 519.332485 C04100_C04230 LMGP01050034_LMGP01050035 SPJFYYJXNPEZDW-FTJOPAKQSA-N HMDB0010386_HMDB10386
LysoPC(18:1) 7.804374065 521.3476534 C03916_C04230 LMGP01050080_LMGP01050079_LMGP01050114_LMGP01050032_LMGP01050138_LMGP01050030_LMGP01050029 PZRFVAHZNWPPAC-VBKSFVIKSA-N HMDB02815_HMDB0002815_HMDB10385_HMDB0010385
LysoPC(O-18:1) 4.714836742 507.3687992 0 LMGP01060034_LMGP01060039 HEEMBWYZIJABCR-ZXAYODBVSA-N 0
LysoPC(18:0) 4.658540599 523.3636788 C04230 LMGP01050076_LMGP01050028_LMGP01050026 IHNKQIMGVNPMTC-RUZDIDTESA-N HMDB0011128_HMDB11128_HMDB10384_HMDB0010384
LysoPC(O-18:0) 4.702245962 509.3845196 C04317 LMGP01060014 XKBJVQHMEXMFDZ-UHFFFAOYSA-N HMDB0011149_HMDB0062689_HMDB11149
3-Deoxyvitamin D3 5.423342306 368.3441982 0 LMST03020618 FXKMDILIEQILCA-VDVRBEGSSA-N 0
LysoPE(22:6) 4.600075418 525.2850615 0 LMGP02050013_LMGP02050060 XEVRBOQZSXWGQO-PAUXXPOVSA-N HMDB11526_HMDB0011526_HMDB0011496_HMDB11496
LysoPE(22:5) 4.579546435 527.3013314 0 LMGP02050059_LMGP02050069_LMGP02050058_LMGP02050070 GUWNUQBHHWXHBE-GOGKNFEWSA-N HMDB0011494_HMDB11525_HMDB11524_HMDB11495_HMDB11494_HMDB0011524_HMDB0011495_HMDB0011525
LysoPE(22:4) 4.559039874 529.3165178 0 LMGP02050057_LMGP02050014 VLFJNHPNIOTOOA-YMIVKDKMSA-N HMDB0011493_HMDB11493_HMDB0011523_HMDB11523
Gallagic acid 15.87111124 604.0108137 0 0 FMQVGTFRDKFGPD-UHFFFAOYSA-N HMDB0029275
coelenterazine v 15.78115769 447.158957 0 0 NYDHAUJMUKSJRN-UHFFFAOYSA-N 0
trametinib 17.02224221 710.1194702 0 0 LIRYPHYGHXZJBZ-UHFFFAOYSA-N 0
LysoPC(20:3) 3.917133886 545.349228 C04230 LMGP01050139_LMGP01050133 YHGXYYIGHBPDMX-BUTFDPNWSA-N HMDB0010393_HMDB10394_HMDB10393_HMDB0010394
LysoPC(20:0) 4.558170223 551.3950769 C04230 LMGP01050045 UATOAILWGVYRQS-HHHXNRCGSA-N HMDB0010390_HMDB10390
4alpha-Hydroxymethyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol 3.995123287 428.3655274 0 LMST01010232 LEUVIESGHNFBEK-AEWFMJFUSA-N HMDB12170_HMDB0012170
3alpha,7alpha,12alpha-trihydroxy-27-carboxymethyl-5beta-cholestan-26-oic acid 7.830212793 525.3678934 0 LMST04080001 CQHKNYMWDYUNDN-WDNAKNDTSA-N 0
Labriformin 10.30117333 617.228632 C08871 0 BGKAKFOJZRBENJ-SUBYPOJSSA-N 0
Phe/Arg/Arg/Arg/Thr 3.662834519 734.4292371 0 0 ZPZUQQILHRTUKV-SICDYIMMSA-N 0
Asp/His/His/Met/Trp 16.5186527 724.2755525 0 0 VVTWSKVSIQIBFT-GKKOWRRISA-N 0
Glu/Glu/Glu/Lys/Trp 11.72320728 719.3117862 0 0 QGGGWUHGXFWYMM-DUSBTPNUSA-N 0
Ile/Arg/Arg/Arg/Tyr 3.688842992 762.4596068 0 0 VJEUYIRUIXIUAI-LHOYKQQOSA-N 0
Anthemis glycoside B 4.317429743 757.2175066 C08327 0 HIRMPNNQGZEXOM-ZXSTXTMUSA-N 0
N-Palmitoylsphingosine 3.917991938 537.5121164 C00195 LMSP02010036_LMSP02010046_LMSP02010004 DLTXHYMYPKOZOA-TURZORIXSA-N HMDB0000790_HMDB00790_HMDB0004949_HMDB04949
Cancentrine 10.40952422 606.2358017 C09370 0 XWPPHGONALRWBY-SMUAMFJKSA-N 0
Montecristin 3.7530027 574.4949938 0 0 ULFROYYCMRNCTL-ACNZRUBCSA-N HMDB0029795
PC(29:1) 3.758719623 689.4991251 C00157 LMGP01011343_LMGP01011433_LMGP01011474_LMGP01011411_LMGP01011521_LMGP01011321_LMGP01011382_LMGP01011365_LMGP01010735 QHCPMHATQOFCBT-JUOLSMOWSA-N HMDB0007901_HMDB07901_HMDB0007933_HMDB07933
PC(29:0) 3.748359955 691.5145875 C00157 LMGP01011498_LMGP01010968_LMGP01011462_LMGP01010394_LMGP01010479_LMGP01011342_LMGP01011246_LMGP01010480_LMGP01010529_LMGP01011264_LMGP01011410_LMGP01011035_LMGP01011320 FKXLGHWVLBZNMB-PGUFJCEWSA-N HMDB07868_HMDB0007868_HMDB07932_HMDB0007932
SM(d32:1) 7.759378257 674.5361149 0 LMSP03010028_LMSP03010035 KYICBZWZQPCUMO-PSALXKTOSA-N HMDB0012097_HMDB12097
Cys/Gly/Trp/Trp/Trp 10.10343068 736.2777308 0 0 UPYXZKMZKYBICA-MKKRQWMVSA-N 0
SM(d33:1) 7.753974349 688.5520906 0 LMSP03010038_LMSP03010037 LQINJRUGTUOHGS-YPDYIYJKSA-N 0
1-(hexadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol 3.748488424 602.5261206 0 LMGL02070004_LMGL02070024_LMGL02070011_LMGL02070023 MEBZUNIQLRMLRU-GXJVVETESA-N 0
PE(34:3) 3.803807411 713.4992517 C00350 LMGP02010442_LMGP02010417_LMGP02010570_LMGP02010685_LMGP02011219_LMGP02011224_LMGP02010904_LMGP02010600_LMGP02010874_LMGP02010659_LMGP02010041_LMGP02010047 MJCBUQNQSMWXOI-NRNMZNASSA-N HMDB0008868_HMDB08930_HMDB09316_HMDB08836_HMDB0009349_HMDB0008961_HMDB0008836_HMDB0009121_HMDB0009284_HMDB08868_HMDB09121_HMDB0008929_HMDB08837_HMDB08929_HMDB0009089_HMDB09349_HMDB09089_HMDB09154_HMDB09284_HMDB08961_HMDB0008930_HMDB0009154_HMDB0009316_HMDB0008837
DG(36:2) 3.868847033 637.5642895 C00165 LMGL02010397_LMGL02010058_LMGL02010050_LMGL02010420_LMGL02010055_LMGL02010054_LMGL02010049_LMGL02010525 VJYKKHKMBDBNBB-GPSUHLISSA-N HMDB07058_HMDB0007137_HMDB07030_HMDB07218_HMDB0056140_HMDB0056177_HMDB07245_HMDB07161_HMDB07189_HMDB0007189_HMDB07618_HMDB0055972_HMDB0007389_HMDB07109_HMDB07217_HMDB0007058_HMDB0007218_HMDB0056178_HMDB0007109_HMDB0007161_HMDB0007030_HMDB07646_HMDB07137_HMDB0007646_HMDB0056024_HMDB0007618_HMDB0007217_HMDB0056159_HMDB07188_HMDB0007245_HMDB0007417_HMDB0007188
SM(d34:2) 7.750412972 700.5517172 0 LMSP03010041_LMSP03010040_LMSP03010090 OAHFTKWSJGVMTG-MBIABJCFSA-N 0
SM(d34:1) 7.742891306 702.5674113 C00550 LMSP03010042_LMSP03010003_LMSP03010043 VJLGWXPICWQEGB-GWQJGLRPSA-N HMDB0010169_HMDB13464_HMDB0013464_HMDB0061712_HMDB10169
2-Aminoacrylic acid 14.81962534 87.03211097 C02218 0 UQBOJOOOTLPNST-UHFFFAOYSA-N HMDB0003609_HMDB03609
Guanidoacetic acid 15.69795097 117.0538955 C00581 0 BPMFZUMJYQTVII-UHFFFAOYSA-N HMDB00128_HMDB0000128
Alanine 14.69460336 89.04777345 C00041_C00133 0 QNAYBMKLOCPYGJ-REOHCLBHSA-N HMDB00161_HMDB01310_HMDB0001310_HMDB0000161_HMDB0062251
Serine 15.65441573 105.0426594 C00740_C00065_C00716 LMFA01100045 MTCFGRXMJLQNBG-UHFFFAOYSA-N HMDB0000187_HMDB0003406_HMDB0062263_HMDB00187_HMDB03406
Cer(d40:2) 3.997840602 619.5899788 0 LMSP02010067_LMSP02010029 YHMJTZZWEXBHQK-MUDOESHNSA-N HMDB11775_HMDB0011775
PS(34:0) 3.766129574 763.5343142 0 LMGP03010932_LMGP03010895_LMGP03010854_LMGP03010888_LMGP03010924_LMGP03010938_LMGP03010865_LMGP03010912_LMGP03010850_LMGP03010870_LMGP03010906 WZFUPCSEUKNOBF-AARKOHAPSA-N HMDB12356_HMDB0012376_HMDB12376_HMDB0012356_HMDB0112295_HMDB0112511
PC(32:1) 4.122120821 731.5456159 C00157 LMGP01011329_LMGP01010490_LMGP01011389_LMGP01011352_LMGP01011525_LMGP01010883_LMGP01010567_LMGP01010493_LMGP01011413_LMGP01011439_LMGP01010492_LMGP01011500_LMGP01010566_LMGP01011479_LMGP01011582_LMGP01011757_LMGP01012145_LMGP01010882_LMGP01011805 BUFPMOFUFXIVNG-YWTUKGCKSA-N HMDB08064_HMDB07904_HMDB07873_HMDB0008097_HMDB0008001_HMDB08032_HMDB0007904_HMDB08001_HMDB07969_HMDB0008032_HMDB08097_HMDB07872_HMDB0007873_HMDB0007872_HMDB0008064_HMDB0007969
N-(docosenoyl)-hexadecasphing-4-enine-1-phosphoethanolamine 7.726145093 714.5670941 0 LMSP03020036_LMSP03020027_LMSP03020052_LMSP03020012 QKLBJRVUSQKWLB-FVZSKFGPSA-N 0
Cer(d40:1) 5.158623548 621.605028 0 0 AOHMXFJFQLUIJL-RDUWXOKWSA-N HMDB11766_HMDB0011766
PE(35:0) 5.098462111 733.5617127 C00350 LMGP02010178_LMGP02010625_LMGP02010418_LMGP02010173_LMGP02011164_LMGP02010463_LMGP02011168_LMGP02011212_LMGP02010171_LMGP02010825_LMGP02010357_LMGP02010401 OUNAKUJUDICZMA-KXQOOQHDSA-N HMDB0008899_HMDB0009219_HMDB08899_HMDB09219
SM(d35:1) 7.735309954 716.583433 0 LMSP03010045_LMSP03010044 LHFJEPSCFVKEET-JXGHDCMNSA-N 0
PE(P-36:4) 3.978176222 723.5200185 C00350 LMGP02030049_LMGP02030093 SPQOYUSSQMRMLS-FWMGDSTOSA-N HMDB11444_HMDB09214_HMDB09444_HMDB09182_HMDB11353_HMDB0011379_HMDB0009214_HMDB0011352_HMDB11352_HMDB0011443_HMDB0009150_HMDB0009182_HMDB09411_HMDB0011444_HMDB11443_HMDB0011353_HMDB0009183_HMDB0009149_HMDB11410_HMDB0011410_HMDB11411_HMDB0009411_HMDB11379_HMDB0011411_HMDB09150_HMDB09149_HMDB09183_HMDB0009444
PE(36:4) 3.977478584 739.5141084 C00350 LMGP02010749_LMGP02010691_LMGP02010096_LMGP02011174_LMGP02010643_LMGP02011203_LMGP02011190_LMGP02010421_LMGP02010532_LMGP02011104_LMGP02010111_LMGP02011197_LMGP02010909_LMGP02010112 AYZAKYXVCRFKJG-HTCLYNKVSA-N HMDB0009580_HMDB0009124_HMDB09580_HMDB0009320_HMDB0009385_HMDB09158_HMDB0009158_HMDB09157_HMDB09124_HMDB09029_HMDB08937_HMDB08844_HMDB09028_HMDB09093_HMDB08938_HMDB09320_HMDB09189_HMDB0009157_HMDB09385_HMDB09353_HMDB0008938_HMDB0009028_HMDB0009061_HMDB09125_HMDB0009125_HMDB0009062_HMDB0009418_HMDB0008968_HMDB0009353_HMDB0009189_HMDB0009029_HMDB09062_HMDB0008844_HMDB09061_HMDB0008997_HMDB0009093_HMDB09418_HMDB0008937_HMDB08997_HMDB08968
PI(32:1) 3.771431441 808.5114053 C00626 LMGP06010137_LMGP06010196_LMGP06010111_LMGP06010881_LMGP06010496_LMGP06010277_LMGP06010220_LMGP06010027_LMGP06010960_LMGP06010175_LMGP06010050_LMGP06010449_LMGP06010852_LMGP06010087 RNXWIPLNUTUDRT-YHSIYXGOSA-N HMDB09779_HMDB0009779_HMDB09797_HMDB0009797
PE(P-36:2) 4.068503962 727.5526607 C00350 LMGP02030046_LMGP02030026 MTYMMKBRSNPIPR-UJUPZVJJSA-N HMDB11408_HMDB09084_HMDB0011407_HMDB0009312_HMDB0011349_HMDB11376_HMDB11349_HMDB0009051_HMDB0009083_HMDB09051_HMDB0009050_HMDB09050_HMDB09083_HMDB0009115_HMDB09312_HMDB11407_HMDB0009084_HMDB09115_HMDB0011408_HMDB0011440_HMDB11441_HMDB0011441_HMDB11440_HMDB0011376
SM(d36:1) 4.333962095 730.5989702 C00550 LMSP03010052_LMSP03010031_LMSP03010001 XYLWKHKCYHMVMA-RVPJYPCXSA-N HMDB0012089_HMDB12088_HMDB12089_HMDB0001348_HMDB01348_HMDB0012088_HMDB0062559
PC(34:2) 5.61235675 757.5619513 C00157 LMGP01010727_LMGP01010589_LMGP01011449_LMGP01010926_LMGP01010932_LMGP01012147_LMGP01010688_LMGP01010745_LMGP01010590_LMGP01012035_LMGP01010678_LMGP01010587_LMGP01010588_LMGP01011336_LMGP01011559_LMGP01010933_LMGP01011808_LMGP01010689_LMGP01010920_LMGP01011761_LMGP01011504_LMGP01011837_LMGP01010887_LMGP01010592_LMGP01010728_LMGP01011373_LMGP01010586_LMGP01010687_LMGP01010591_LMGP01010594_LMGP01011398_LMGP01010585 FMLFVZOURBVUJL-LYJZGNKWSA-N HMDB08068_HMDB07973_HMDB07912_HMDB0008005_HMDB0008296_HMDB0007880_HMDB0007912_HMDB08133_HMDB0008004_HMDB0008133_HMDB0007973_HMDB08296_HMDB0008328_HMDB0008101_HMDB07880_HMDB08005_HMDB0008068_HMDB08101_HMDB08328_HMDB08004
Cer(d42:2) 3.906830956 647.6210046 C00195 LMSP02010009 VJSBNBBOSZJDKB-KPEYJIHVSA-N HMDB0004953_HMDB04953
PE(37:1) 4.105135021 759.5767504 C00350 LMGP02010579_LMGP02011018_LMGP02010645_LMGP02010995_LMGP02010849_LMGP02011044_LMGP02010500_LMGP02010470_LMGP02010534_LMGP02010829_LMGP02010775_LMGP02010552_LMGP02010804_LMGP02010631 MUWFEEOSXPAQIY-LQOXNGKESA-N HMDB08908_HMDB09516_HMDB0009516_HMDB0008908
SM(d37:1) 7.691254031 744.6139123 0 LMSP03010056_LMSP03010055 NOYQZHGWDLGLMO-MAJDXUCPSA-N 0
PE(P-38:6) 3.946484962 747.5187427 C00350 0 VGXSEFHXUNWPHA-NUKAGXKOSA-N HMDB11420_HMDB09708_HMDB11453_HMDB0009480_HMDB09480_HMDB0009708_HMDB0011453_HMDB0011420_HMDB0009479_HMDB09479
PC(35:6) 3.957650273 763.5142827 0 LMGP01011710_LMGP01011931_LMGP01011455_LMGP01011362_LMGP01011566_LMGP01012098 VRRBNIYSTZBWNF-PSYSMSQMSA-N 0
PE(P-38:5) 3.952610942 749.5355871 C00350 LMGP02030056 MTEZLYGNEKAVRT-JALPNNRCSA-N HMDB0011418_HMDB09447_HMDB0011452_HMDB0011387_HMDB11452_HMDB09642_HMDB0009413_HMDB0009675_HMDB0011419_HMDB11359_HMDB09414_HMDB0009447_HMDB09478_HMDB0009642_HMDB0009446_HMDB0011451_HMDB11419_HMDB09446_HMDB0011359_HMDB09675_HMDB11360_HMDB0011360_HMDB11418_HMDB09413_HMDB0009478_HMDB11387_HMDB11451_HMDB0009414
PE(P-38:3) 3.953666396 753.5657928 C00350 LMGP02030055_LMGP02030076_LMGP02030077 CPDVNQFVCLXOCQ-FTHMHTRFSA-N HMDB0011448_HMDB09315_HMDB0011383_HMDB11383_HMDB11415_HMDB09379_HMDB11384_HMDB0009379_HMDB09346_HMDB0009315_HMDB0009346_HMDB0011415_HMDB0009314_HMDB11448_HMDB09314_HMDB0011384
PE(38:1) 4.098829687 773.5932237 C00350 LMGP02010137_LMGP02010585_LMGP02010141_LMGP02010512_LMGP02010135_LMGP02010143_LMGP02010138_LMGP02010139_LMGP02010810_LMGP02010535_LMGP02010852_LMGP02010136_LMGP02011046_LMGP02011020_LMGP02010997_LMGP02010780 UJDHYDGXZXDWNT-AFHWQMSISA-N HMDB0009224_HMDB0008973_HMDB08881_HMDB0008881_HMDB0008941_HMDB0009713_HMDB0008849_HMDB08941_HMDB08849_HMDB09713_HMDB0009255_HMDB0009223_HMDB0009485_HMDB0009745_HMDB0009517_HMDB09224_HMDB0009031_HMDB08999_HMDB09031_HMDB0009064_HMDB08973_HMDB09745_HMDB09517_HMDB09064_HMDB09255_HMDB09485_HMDB0008999_HMDB09223
SM(d38:2) 4.283061288 756.614659 C00550 0 YVTVVJRJLRHYSJ-XJRFMCMQSA-N HMDB0013465_HMDB13465
SM(d38:1) 7.67665398 758.6291861 C00550 LMSP03010005_LMSP03010061 XNBRFUCJENKXCT-SVLGDMRNSA-N HMDB0012102_HMDB12102
PC(36:4) 4.061969014 781.5615661 C00157 LMGP01011603_LMGP01011873_LMGP01010939_LMGP01012138_LMGP01012178_LMGP01011711_LMGP01011056_LMGP01010007_LMGP01010949_LMGP01011652_LMGP01010629_LMGP01010773_LMGP01010937_LMGP01012136_LMGP01010930_LMGP01012150_LMGP01010774_LMGP01011049_LMGP01012151_LMGP01010897_LMGP01010924_LMGP01012068_LMGP01010955_LMGP01011491_LMGP01010927_LMGP01012195_LMGP01010921_LMGP01011378_LMGP01012174_LMGP01010898 FVQGNFUBHWGFCY-HJOYQDMMSA-N HMDB0007889_HMDB0008106_HMDB0008398_HMDB07982_HMDB08042_HMDB08234_HMDB0008202_HMDB08203_HMDB08073_HMDB07983_HMDB08138_HMDB0008169_HMDB08106_HMDB0008013_HMDB0008462_HMDB0008107_HMDB08074_HMDB08623_HMDB0008365_HMDB0008073_HMDB0008170_HMDB0008014_HMDB08170_HMDB0008429_HMDB08107_HMDB08014_HMDB0008042_HMDB08169_HMDB0008234_HMDB08365_HMDB08202_HMDB0008203_HMDB0007983_HMDB08398_HMDB08429_HMDB07889_HMDB0008623_HMDB0008138_HMDB0007982_HMDB0008074_HMDB08013_HMDB08462
PC(36:3) 4.572065065 783.5765071 C00157 LMGP01010896_LMGP01012038_LMGP01011624_LMGP01010624_LMGP01011568_LMGP01010627_LMGP01011872_LMGP01011682_LMGP01012194_LMGP01011589_LMGP01011490_LMGP01012168_LMGP01011842_LMGP01010622_LMGP01010771_LMGP01011406_LMGP01011651_LMGP01010770_LMGP01010893_LMGP01010628_LMGP01011766_LMGP01011588_LMGP01010895_LMGP01012149 QAVRIJZWHPNXBW-BHLPDSGJSA-N HMDB0008591_HMDB08168_HMDB0008397_HMDB0007921_HMDB0008364_HMDB08201_HMDB08136_HMDB08137_HMDB0008072_HMDB08041_HMDB0008105_HMDB0008012_HMDB08332_HMDB0008137_HMDB08364_HMDB07980_HMDB0008201_HMDB07981_HMDB0008040_HMDB08072_HMDB0008041_HMDB08012_HMDB0007981_HMDB0007980_HMDB0008168_HMDB08040_HMDB0008136_HMDB07921_HMDB08591_HMDB0008332_HMDB08105_HMDB08397
PC(36:2) 4.060112234 785.5923678 C00157 LMGP01012219_LMGP01010841_LMGP01010862_LMGP01010876_LMGP01012133_LMGP01010935_LMGP01010871_LMGP01010966_LMGP01011812_LMGP01011737_LMGP01010837_LMGP01010860_LMGP01011567_LMGP01010855_LMGP01011841_LMGP01010865_LMGP01010765_LMGP01010868_LMGP01010766_LMGP01010768_LMGP01012037_LMGP01011538_LMGP01010873_LMGP01010853_LMGP01011405_LMGP01010866_LMGP01012007_LMGP01011377_LMGP01012148_LMGP01010858_LMGP01010857_LMGP01011489_LMGP01010836_LMGP01011469_LMGP01012163_LMGP01010851_LMGP01010892_LMGP01011765_LMGP01010849_LMGP01010890_LMGP01010764 DZPKSVTWWIZUMS-FPUNCOTOSA-N HMDB07888_HMDB00593_HMDB08011_HMDB0008135_HMDB08135_HMDB0007888_HMDB08559_HMDB0007920_HMDB0008331_HMDB0008103_HMDB0062690_HMDB0008299_HMDB07979_HMDB0008039_HMDB08070_HMDB0008071_HMDB0000593_HMDB08071_HMDB08039_HMDB0008011_HMDB0008559_HMDB0007979_HMDB08590_HMDB08299_HMDB0008590_HMDB0008070_HMDB08331_HMDB07920_HMDB08103
SM(d39:2) 7.675059099 770.6295878 0 LMSP03010064 SDUGEKJCGFHJRC-IYXZHQORSA-N 0
N-(eicosanoyl)-sphinganine-1-phospho-(1'-myo-inositol) 27.80123013 837.6070139 0 LMSP03030025_LMSP03030008 MGOSIQPUTOHGQS-IZABSHADSA-N 0
SM(d39:1) 7.644224466 772.6453371 0 LMSP03010066_LMSP03010065_LMSP03010067_LMSP03010068_LMSP03010069 BEHLQMQPYDCEFC-QVDCKBILSA-N 0
PE(P-40:5) 3.93141008 777.5672502 C00350 LMGP02030086 FISVEBQJGBZOPW-USOCFQKQSA-N HMDB11393_HMDB11424_HMDB09676_HMDB09611_HMDB0009612_HMDB11457_HMDB0009676_HMDB09612_HMDB0011457_HMDB0011424_HMDB0009611_HMDB0009643_HMDB11392_HMDB0011392_HMDB0011393_HMDB09643
SM(d40:3) 7.662213184 782.6297439 C00550 0 YTQGMICAWXIKQI-OIMFMVRSSA-N HMDB13468_HMDB0013468
SM(d40:2) 4.286871218 784.6465329 0 LMSP03010071 FOULCGVQZYQEQM-DNXGLLHMSA-O HMDB0011694_HMDB11694
SM(d40:1) 4.384676829 786.6615029 C00550 LMSP03010006_LMSP03010073 ZMVICCPXQQIKAC-TWKUQIQBSA-N HMDB0012092_HMDB12092_HMDB0012103_HMDB12103
PC(38:6) 4.032408603 805.5619532 C00157 LMGP01011909_LMGP01012171_LMGP01010908_LMGP01010943_LMGP01011116_LMGP01012175_LMGP01012137_LMGP01010650_LMGP01011691_LMGP01011880_LMGP01011057_LMGP01011721_LMGP01010907_LMGP01012140_LMGP01011881_LMGP01010652_LMGP01012179_LMGP01011851_LMGP01012212_LMGP01012216_LMGP01010844_LMGP01012201_LMGP01010944_LMGP01010653_LMGP01012141_LMGP01011051_LMGP01011662_LMGP01012200_LMGP01011115 KAAXHFGQTWYDKM-PDYZRCSUSA-N HMDB0008148_HMDB08339_HMDB0008693_HMDB0008211_HMDB0008212_HMDB08725_HMDB0008022_HMDB08371_HMDB08148_HMDB0008403_HMDB0008370_HMDB08693_HMDB0008498_HMDB0008147_HMDB08370_HMDB0008725_HMDB08083_HMDB08024_HMDB08179_HMDB08434_HMDB0007991_HMDB0008467_HMDB08498_HMDB0008499_HMDB0008404_HMDB08467_HMDB08403_HMDB0008179_HMDB08212_HMDB08499_HMDB0008083_HMDB08211_HMDB0008660_HMDB08178_HMDB08147_HMDB0008339_HMDB0008371_HMDB0008243_HMDB08660_HMDB08022_HMDB0008024_HMDB08404_HMDB08116_HMDB0008178_HMDB08243_HMDB0008116_HMDB07991_HMDB0008434
PC(38:5) 4.024632045 807.5767192 C00157 LMGP01012199_LMGP01012170_LMGP01011937_LMGP01011850_LMGP01010807_LMGP01010647_LMGP01011633_LMGP01011849_LMGP01010648_LMGP01011661_LMGP01011690_LMGP01011908_LMGP01010645_LMGP01012208_LMGP01010906_LMGP01011821_LMGP01012073_LMGP01010905_LMGP01010805_LMGP01011497_LMGP01012157_LMGP01011720_LMGP01012156_LMGP01011879_LMGP01012211_LMGP01012165 JEEMMQUVRFTVSG-AZITXYQXSA-N HMDB0007989_HMDB0008210_HMDB08306_HMDB08337_HMDB08692_HMDB0008146_HMDB0007990_HMDB08210_HMDB0008659_HMDB08114_HMDB08146_HMDB08627_HMDB0008433_HMDB08497_HMDB08115_HMDB08432_HMDB08050_HMDB0008337_HMDB0008081_HMDB08242_HMDB08177_HMDB0008114_HMDB08369_HMDB08466_HMDB0008115_HMDB0008021_HMDB0008139_HMDB08082_HMDB08021_HMDB0008050_HMDB07990_HMDB08338_HMDB08465_HMDB0008369_HMDB08139_HMDB08659_HMDB0008692_HMDB0008242_HMDB08081_HMDB0008306_HMDB08433_HMDB0008432_HMDB0008466_HMDB0008465_HMDB0008338_HMDB0008177_HMDB07989_HMDB0008082_HMDB0008497_HMDB08402_HMDB0008627_HMDB0008402
PC(P-38:4) 4.027336621 793.5978512 C00157 LMGP01030012_LMGP01030116_LMGP01020267_LMGP01030090_LMGP01030045_LMGP01090046_LMGP01090043_LMGP01090047_LMGP01090042 DQZNSYOOQMCBDC-PZVMGWTJSA-N HMDB11450_HMDB0011226_HMDB0008425_HMDB11226_HMDB0011254_HMDB11253_HMDB0008393_HMDB0008652_HMDB11318_HMDB0011285_HMDB11285_HMDB08456_HMDB11317_HMDB0008456_HMDB08425_HMDB08392_HMDB08424_HMDB0008392_HMDB11254_HMDB08393_HMDB0011253_HMDB0011450_HMDB11284_HMDB0008489_HMDB08489_HMDB0011318_HMDB0011317_HMDB0008424_HMDB0011284_HMDB08652
PC(38:4) 4.017985932 809.5926331 C00157 LMGP01010642_LMGP01011689_LMGP01011820_LMGP01012206_LMGP01010803_LMGP01012155_LMGP01012198_LMGP01010904_LMGP01010802_LMGP01011796_LMGP01011660_LMGP01011878_LMGP01011719_LMGP01011848_LMGP01012072_LMGP01010804_LMGP01011907_LMGP01011819_LMGP01011609_LMGP01011632_LMGP01012154_LMGP01010643_LMGP01012197_LMGP01012144 ILTMNYOFBVFSJD-NIUYMHGESA-N HMDB08336_HMDB08273_HMDB0007988_HMDB0008112_HMDB0008241_HMDB0008048_HMDB08401_HMDB0008273_HMDB08305_HMDB08400_HMDB0008431_HMDB0008626_HMDB08626_HMDB0008176_HMDB0008336_HMDB08112_HMDB08048_HMDB0008304_HMDB0008305_HMDB0008080_HMDB08113_HMDB08464_HMDB08304_HMDB0008367_HMDB08176_HMDB0008049_HMDB08368_HMDB08080_HMDB08049_HMDB0008209_HMDB07988_HMDB08209_HMDB0008079_HMDB0008145_HMDB08241_HMDB0008113_HMDB08079_HMDB0008464_HMDB08145_HMDB08367_HMDB08431_HMDB0008400_HMDB0008368_HMDB0008401
Lactosylceramide (d18:1/16:0) 7.769365845 861.6180712 C01290 LMSP0501AD01_LMSP0501AB03 HLIJNIKSBCIDGO-QKLMXXKVSA-N HMDB0006750_HMDB06750
SM(d41:2) 4.305146834 798.6609128 0 LMSP03010074 POQOEIGODOXWFL-HIMVLHDZSA-O HMDB0011696_HMDB11696
DG(44:4) 27.52082284 745.6570356 0 LMGL02010284_LMGL02010277_LMGL02010291 DINKWVKSSJIJOR-XJRQMTBGSA-N HMDB0007557_HMDB0056342_HMDB07668_HMDB07611_HMDB07500_HMDB0056130_HMDB07835_HMDB07808_HMDB07836_HMDB0007835_HMDB0007836_HMDB0007695_HMDB0007611_HMDB0007809_HMDB0007528_HMDB0056271_HMDB0056124_HMDB0007668_HMDB07471_HMDB0056103_HMDB0007808_HMDB07557_HMDB07528_HMDB0056236_HMDB0007500_HMDB07695_HMDB0007471_HMDB07809
PE(42:2) 13.93832342 827.6414582 C00350 LMGP02010839_LMGP02010867_LMGP02011031_LMGP02011090_LMGP02010897_LMGP02011060 QYPGZEKPAXTRRT-KLGOHHKGSA-N HMDB0009752_HMDB0009751_HMDB0009303_HMDB09720_HMDB0009559_HMDB0009720_HMDB0009271_HMDB0009527_HMDB09080_HMDB09751_HMDB09752_HMDB09047_HMDB09112_HMDB09271_HMDB09527_HMDB0009080_HMDB0009239_HMDB09303_HMDB0009495_HMDB09239_HMDB0009047_HMDB0009112_HMDB09559_HMDB09495
SM(d42:3) 4.739869652 810.6620407 0 LMSP03010080 TXFLWJQVQCDUDZ-BRUGZULGSA-N 0
SM(d42:1) 7.609314024 814.6905724 0 LMSP03010008 QEDPUVGSSDPBMD-XTAIVQBESA-O HMDB11697_HMDB0011697
PS(42:10) 3.723973391 855.505066 0 LMGP03010839_LMGP03010978 KJECAXDORGQZQA-XRQJXPHHSA-N HMDB0012439_HMDB0012449_HMDB0112677_HMDB0116790_HMDB0112872_HMDB0112702_HMDB12449_HMDB0112831_HMDB12439_HMDB0112703
PC(40:7) 4.021564529 831.5773666 C00157 LMGP01011918_LMGP01011669_LMGP01010847_LMGP01011859_LMGP01012081_LMGP01011946_LMGP01010946_LMGP01011698_LMGP01012080_LMGP01012108_LMGP01010914_LMGP01010913_LMGP01011889 FPEVDFOXMCHLKL-KFDYCXSYSA-N HMDB08697_HMDB0008411_HMDB08474_HMDB0008729_HMDB0008123_HMDB0008154_HMDB08219_HMDB08506_HMDB08186_HMDB08411_HMDB0008219_HMDB0008186_HMDB08729_HMDB0008474_HMDB0008632_HMDB08378_HMDB08410_HMDB0008347_HMDB0008379_HMDB0008090_HMDB0008664_HMDB08441_HMDB08475_HMDB0008155_HMDB08632_HMDB0008378_HMDB08633_HMDB08664_HMDB0008633_HMDB08154_HMDB08090_HMDB0008441_HMDB0008728_HMDB08728_HMDB0008475_HMDB08379_HMDB0008506_HMDB0008442_HMDB0008410_HMDB0008697_HMDB08442_HMDB08123_HMDB08347_HMDB08155
PC(40:6) 3.999924626 833.5933101 C00157 LMGP01011728_LMGP01010846_LMGP01011888_LMGP01012051_LMGP01011858_LMGP01011828_LMGP01010822_LMGP01012079_LMGP01011917_LMGP01012107_LMGP01010821_LMGP01011639_LMGP01011945_LMGP01010912_LMGP01010823 TYRTWVKQVGNGSZ-RGBTVBCDSA-N HMDB0008409_HMDB08727_HMDB0008251_HMDB0008663_HMDB0008440_HMDB0008121_HMDB08631_HMDB08473_HMDB08376_HMDB08601_HMDB0008376_HMDB0008057_HMDB08408_HMDB0008473_HMDB08088_HMDB08122_HMDB08377_HMDB08440_HMDB0008153_HMDB08314_HMDB0008696_HMDB0008088_HMDB08696_HMDB0008631_HMDB08346_HMDB08251_HMDB0008377_HMDB08057_HMDB0008601_HMDB08153_HMDB0008662_HMDB0008089_HMDB0008408_HMDB0008505_HMDB08345_HMDB08505_HMDB0008345_HMDB08695_HMDB0008695_HMDB0008122_HMDB08409_HMDB08662_HMDB0008346_HMDB08663_HMDB08121_HMDB0008314_HMDB0008727_HMDB08089
PC(40:5) 4.007979911 835.6079694 C00157 LMGP01012214_LMGP01012020_LMGP01012231_LMGP01011827_LMGP01012078_LMGP01012049_LMGP01012188_LMGP01010816_LMGP01012160_LMGP01011887_LMGP01011668_LMGP01012183_LMGP01011727_LMGP01011857_LMGP01011697_LMGP01010818_LMGP01012225_LMGP01012204_LMGP01012191_LMGP01011613_LMGP01011800_LMGP01012050_LMGP01011944_LMGP01010911_LMGP01011916 YMTXWKKZUPUPPG-KCLVDFFQSA-N HMDB0008630_HMDB08344_HMDB08055_HMDB08472_HMDB0008250_HMDB08375_HMDB08504_HMDB08218_HMDB0008472_HMDB08599_HMDB08313_HMDB0008661_HMDB0008312_HMDB08629_HMDB08312_HMDB08120_HMDB0008281_HMDB08694_HMDB08185_HMDB0008087_HMDB08281_HMDB0008185_HMDB08439_HMDB0008439_HMDB08343_HMDB0008218_HMDB08407_HMDB0008056_HMDB08568_HMDB08661_HMDB0008504_HMDB08600_HMDB0008375_HMDB08630_HMDB08087_HMDB08056_HMDB0008407_HMDB0008343_HMDB0008629_HMDB0008600_HMDB0008599_HMDB0008694_HMDB0008120_HMDB0008313_HMDB08250_HMDB0008568_HMDB0008055_HMDB0008344
PE(43:4) 4.002547853 837.622365 0 LMGP02011127_LMGP02011015 OUIAJKUGJABQIP-XONUPICHSA-N 0
SM(d43:2) 7.575283625 826.6930318 C00550 LMSP03010084 BJXQFQDUJVIUAH-XSFBYAMLSA-O HMDB0011699_HMDB11699
SM(d43:1) 7.541891127 828.709149 0 LMSP03010027_LMSP03010087_LMSP03010086 JONXXLXMISNQNG-BXMSAMRLSA-N 0
Phosphocreatine 14.79474628 211.0358084 C02305 0 DRBBFCLWYRJSJZ-UHFFFAOYSA-N HMDB0001511_HMDB01511
Dimethylethanolamine 17.26578741 89.08417466 C04308 0 UEEJHVSXFDXPFK-UHFFFAOYSA-N HMDB0032231
Diethanolamine 14.72358774 105.0790005 C06772 0 ZBCBWPMODOFKDW-UHFFFAOYSA-N HMDB0004437_HMDB04437
3-Butynoate 13.70880316 84.02124826 C06144 0 KKAHGSQLSTUDAV-UHFFFAOYSA-N 0
Creatinine 9.787907125 113.0588964 C00791 0 DDRJAANPRJIHGJ-UHFFFAOYSA-N HMDB00562_HMDB0000562
Creatine 14.59756327 131.0693734 C00300 0 CVSVTCORWBXHQV-UHFFFAOYSA-N HMDB00064_HMDB0000064
gamma-Aminobutyric acid 12.20486985 103.0633978 C00334 LMFA01100039 BTCSSZJGUNDROE-UHFFFAOYSA-N HMDB00112_HMDB0000112
Threonine 14.39229784 119.0582549 C00188_C00820 0 AYFVYJQAPQTCCC-GBXIJSLDSA-N HMDB0000167_HMDB00167
(S)C(S)S-S-Methylcysteine sulfoxide 11.8462689 151.0302959 0 0 ZZLHPCSGGOGHFW-UHFFFAOYSA-N HMDB0029432
3-Amino-2-piperidone 11.10256996 114.0793844 0 0 YCCMTCQQDULIFE-UHFFFAOYSA-N HMDB0000323_HMDB00323
Glutamine 14.96214101 146.0690389 C00064_C00819 0 ZDXPYRJPNDTMRX-GSVOUGTGSA-N HMDB0003423_HMDB00641_HMDB03423_HMDB0000641
Prenol 20.21218846 103.0997929 C01390 LMFA05000106 ASUAYTHWZCLXAN-UHFFFAOYSA-N HMDB0030124
Arsenobetaine 11.14853031 177.9974324 C19331 0 SPTHHTGLGVZZRH-UHFFFAOYSA-N HMDB0033206
4-Guanidinobutanoic acid 15.08198408 145.0853106 C01035 0 TUHVEAJXIMEOSA-UHFFFAOYSA-N HMDB03464_HMDB0003464
Valine 11.32165868 117.078995 C00183_C16436_C06417 LMFA01100046 KZSNJWFQEVHDMF-BYPYZUCNSA-N HMDB0000883_HMDB00883
Methionine 11.55083151 149.051022 C00073_C01733 0 FFEARJCKVFRZRR-UHFFFAOYSA-N HMDB0000696_HMDB0033951_HMDB00696
1-deoxyxylonojirimycin 16.22162655 133.0739142 0 0 RMCNETIHECSPMZ-UHFFFAOYSA-N 0
4-amino-4-deoxy-L-arabinose 15.60217964 149.0688132 0 0 OEVMNXDFKAZCIM-UHFFFAOYSA-N 0
Ornithine 22.07321008 132.0898509 C00077_C01602_C00515 LMFA01100057 AHLPHDHHMVZTML-SCSAIBSYSA-N HMDB03374_HMDB00214_HMDB0003374_HMDB0000214
Ribitol 12.95138597 174.050398 C01904_C00474_C00379 0 HEBKCHPVOIAQTA-NGQZWQHPSA-N HMDB0002917_HMDB02917_HMDB00568_HMDB00508_HMDB0000508
Hypoxanthine 10.18234316 136.0384018 C00262 0 FDGQSTZJBFJUBT-UHFFFAOYSA-N HMDB00157_HMDB0000157
5-caC 8.529110017 172.0596627 0 0 BLQMCTXZEMGOJM-UHFFFAOYSA-N 0
Adenine 9.678808465 135.0544151 C00147 0 GFFGJBXGBJISGV-UHFFFAOYSA-N HMDB0000034_HMDB00034
2,4-pentadienoic acid 13.92909436 98.03682458 0 LMFA01031018_LMFA01030099 SDVVLIIVFBKBMG-UHFFFAOYSA-N 0
4-Oxoproline 14.55440069 129.0425913 C01877 0 HFXAFXVXPMUQCQ-UHFFFAOYSA-N 0
Proline 12.77393817 115.0633372 C00148_C00763 0 ONIBWKKTOPOVIA-BYPYZUCNSA-N HMDB0003411_HMDB03411_HMDB0000162_HMDB00162
Thiomorpholine 3-carboxylate 8.189969918 147.0355816 C03901 0 JOKIQGQOKXGHDV-UHFFFAOYSA-N HMDB0059611
5-Aminolevulinic acid 14.32778166 131.0582927 C00430 LMFA01100055 ZGXJTSGNIOSYLO-UHFFFAOYSA-N HMDB01149_HMDB0001149
Glutamic acid 14.38103499 147.0530627 C00217_C00025_C00302 0 WHUUTDBJXJRKMK-VKHMYHEASA-N HMDB0060475_HMDB0000148_HMDB00148_HMDB03339_HMDB0003339
P-DPD 15.40394592 212.0086626 0 0 DTZHMTDUIGHESZ-UHFFFAOYSA-N 0
Coalpha-[alpha-(2-methyladenin-9-yl)]-Cobeta-adenosylcobamide 5'-phosphate 26.89088361 830.805696 0 0 GNDYJBQEJDFKNL-ZMWWDFKYSA-J 0
Ectoine 12.94267533 142.0741787 C06231 0 WQXNXVUDBPYKBA-UHFFFAOYSA-N 0
Erythro-imidazole-glycerol-phosphate 13.78069024 260.0180841 C04666 0 HFYBTHCYPKEDQQ-RITPCOANSA-N HMDB0012208_HMDB12208
2-Oxoarginine 14.1505134 173.0800625 C03771 0 ARBHXJXXVVHMET-UHFFFAOYSA-N HMDB0004225_HMDB04225
Pipecolic acid 11.19056277 129.0789005 C00408 0 HXEACLLIILLPRG-UHFFFAOYSA-N HMDB0000716_HMDB00716_HMDB05960_HMDB0005960_HMDB0062767_HMDB0000070
Allysine 12.44999807 145.0738513 C01475_C04076 0 GFXYTQPNNXGICT-YFKPBYRVSA-N HMDB0001263_HMDB0059595_HMDB01263
N-Formyl-L-methionine 14.61651532 194.0724944 C03145 0 PYUSHNKNPOHWEZ-RXMQYKEDSA-N HMDB01015_HMDB0001015
Aminoadipic acid 11.13283355 161.0688007 C00956 LMFA01170098 OYIFNHCXNCRBQI-UHFFFAOYSA-N HMDB00510_HMDB0000510
gamma-thiomethyl glutamate 10.80490347 193.0408468 0 0 LBNSWLUTRJJRJP-UHFFFAOYSA-N 0
Inositol cyclic phosphate 15.63793333 242.0192012 C04299 0 SXHMVNXROAUURW-FTYOSCRSSA-N HMDB0001125_HMDB01125
(R) 2,3-Dihydroxy-3-methylvalerate 12.21041285 148.0735515 C04104_C06007 LMFA01050469_LMFA01050452 PDGXJDXVGMHUIR-UJURSFKZSA-N HMDB0012140_HMDB12140
Citrulline 15.84241763 175.0956875 C00327 0 RHGKLRLOHDJJDR-BYPYZUCNSA-N HMDB00904_HMDB0000904
Leucine 10.89089994 131.0945821 C16439_C00123_C01570 LMFA01100048 ROHFNLRQFUQHCH-RXMQYKEDSA-N HMDB0013773_HMDB0000687_HMDB00687_HMDB0062203
Fagomine 12.12772463 147.089508 C10144 0 YZNNBIPIQWYLDM-HSUXUTPPSA-N HMDB0033453
1-Deoxynojirimycin 15.79800029 163.0844848 C16843_C10141 0 LXBIFEVIBLOUGU-UHFFFAOYSA-N HMDB0035359
2-Amino-2-deoxy-D-gluconate 12.17722442 195.0743841 C03752 0 UFYKDFXCZBTLOO-UHFFFAOYSA-N 0
N-Sulfo-D-glucosamine 16.99040227 259.0366885 C01075 0 PRDZVHCOEWJPOB-QZABAPFNSA-N HMDB0001481_HMDB01481
Lysine 22.84977293 146.1054974 C00739_C00047 0 KDXKERNSBIXSRK-YFKPBYRVSA-N HMDB0062809_HMDB0000182_HMDB00182_HMDB0142894_HMDB0003405_HMDB03405
2-amino-2-deoxy-D-gluconate 6-phosphate 11.96352867 275.0410497 0 0 JZTCDGMXXSOZRP-TXICZTDVSA-L 0
triethylene glycol 4.257219089 150.0890776 0 0 ZIBGPFATKBEMQZ-UHFFFAOYSA-N 0
3-deoxy-D-galactose 12.31310131 166.0841411 0 0 KDSPLKNONIUZSZ-HSUXUTPPSA-N 0
Mannitol 13.89425338 204.0609977 C00392_C01489 0 FBPFZTCFMRRESA-KVTDHHQDSA-N HMDB00765_HMDB0000765
Phosphophosphinate 13.13572071 275.0318957 C12022 0 BAIYWTZQRMCJBV-FMMPLYQGSA-N 0
2-amino-2-deoxyglucitol-6-phosphate 14.66706263 261.0612527 0 0 LBNVXZROMBUNNQ-UHFFFAOYSA-N 0
3,5-dibromocatechol 27.47092748 265.8584078 0 0 PSHYJLFHLSZNLM-UHFFFAOYSA-N 0
Niacinamide 7.86431716 122.0479965 C00153 0 DFPAKSUCGFBDDF-UHFFFAOYSA-N HMDB01406_HMDB0001406
Aminohydroquinone 12.18659983 125.0476715 C14604 0 SBXKRBZKPQBLOD-UHFFFAOYSA-N 0
4-Imidazolone-5-propionic acid 10.78341466 156.053448 C03680 0 HEXMLHKQVUFYME-UHFFFAOYSA-N HMDB0001014_HMDB01014
Maleic acid homopolymer 13.55812032 144.0422418 C00922 0 CGBYBGVMDAPUIH-ARJAWSKDSA-N HMDB0036232
Histidine 15.72048934 155.0694997 C06419_C00135 0 HNDVDQJCIGZPNO-YFKPBYRVSA-N HMDB00177_HMDB0000177
6-diazo-5-oxonorleucine 14.79297252 171.0644286 0 0 LHGVYNDAWRBWGL-UHFFFAOYSA-O 0
1-Methylhistidine 12.64478714 169.0849927 C01152 0 BRMWTNUJHUMWMS-LURJTMIESA-N HMDB00001_HMDB0000001
N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine 15.49306127 202.1066685 0 0 SKIVBBIKOOPRPR-UHFFFAOYSA-N HMDB0034912
Ala/Asn 11.68484405 203.0902888 0 0 CCUAQNUWXLYFRA-UHFFFAOYSA-N HMDB0028682
4-(Trimethylammonio)but-2-enoate 10.74992633 143.0945868 C04114 0 GUYHPGUANSLONG-SNAWJCMRSA-O 0
5-Acetamidovalerate 12.31214691 159.0895375 C03087 0 TZZSWAXSIGWXOS-UHFFFAOYSA-N HMDB12175_HMDB0012175
Val/Gly 9.019876037 174.1003056 0 0 IOUPEELXVYPCPG-UHFFFAOYSA-N HMDB0029127
Diaminopimelic acid 14.13761424 190.0953332 C00666 LMFA01170102 GMKMEZVLHJARHF-WHFBIAKZSA-N HMDB01370_HMDB0001370
Thr/Ser 11.88904184 206.089901 0 0 GXDLGHLJTHMDII-UHFFFAOYSA-N HMDB0029070
Homocitrulline 15.11630377 189.111482 C02427 0 XIGSAGMEBXLVJJ-YFKPBYRVSA-N HMDB00679_HMDB0000679
2-Aminoheptanoate 13.34662425 145.1102454 0 LMFA01100015_LMFA01100013_LMFA01100014 RDFMDVXONNIGBC-UHFFFAOYSA-N HMDB0094649
Carnitine 13.26306821 161.1051516 C00318_C00487 0 PHIQHXFUZVPYII-UHFFFAOYSA-N HMDB0062496_HMDB0000062_HMDB00062
MOPS 11.28936584 209.0720222 0 0 DVLFYONBTKHTER-UHFFFAOYSA-N 0
N(6)-Methyllysine 22.32658606 160.1210028 C02728 0 PQNASZJZHFPQLE-LURJTMIESA-N HMDB02038_HMDB0002038
3-Hydroxyanthranilic acid 8.725290708 170.0692844 C00632 0 WJXSWCUQABXPFS-UHFFFAOYSA-N HMDB0001476_HMDB01476
Pyridoxine 8.253588152 169.0738747 C00314 0 LXNHXLLTXMVWPM-UHFFFAOYSA-N HMDB0000239_HMDB00239
Gly/His 5.143929213 212.0908545 0 0 YIWFXZNIBQBFHR-UHFFFAOYSA-N HMDB0028843
Asn/Asp 15.3639368 247.0804363 0 0 HZYFHQOWCFUSOV-UHFFFAOYSA-N HMDB0028727
N-acetyl-L-2-aminoadipate(2-) 12.13286625 203.0794468 C12986 0 FTTGAAZKBNZDCZ-UHFFFAOYSA-N HMDB0062715
Ala/Pro 11.33094165 186.1005054 0 0 WPWUFUBLGADILS-UHFFFAOYSA-N HMDB0028695
Pro/Ser 12.62905866 202.0953959 0 0 AFWBWPCXSWUCLB-UHFFFAOYSA-N HMDB0029026
Asn/Asn 13.51940069 246.0964007 0 0 RJUHZPRQRQLCFL-UHFFFAOYSA-N HMDB0028726
Diethyl tartrate 13.73702787 206.0790291 0 0 YSAVZVORKRDODB-UHFFFAOYSA-N HMDB0033584
N-Acetyl-D-fucosamine 11.48940459 205.0945216 C15480 0 XOCCAGJZGBCJME-IANFNVNHSA-N 0
N-Acetyl-D-glucosamine 12.01479104 243.0719326 C02711_C03878_C00140_C03136 0 OVRNDRQMDRJTHS-FMDGEEDCSA-N HMDB00803_HMDB00212_HMDB0000803_HMDB0000215_HMDB00215
2-O-methyl cyclic 3-deoxy-D-arabino-heptulosonate 7-phosphate 16.10255352 302.0402867 0 0 CCWGGDIDQPGNLT-MNCSTQPFSA-K 0
Gly/Leu 5.402618306 188.1158709 C02155 0 DKEXFJVMVGETOO-LURJTMIESA-N HMDB00759_HMDB0000759
N-Acetyl-b-glucosaminylamine 13.04143739 220.1059866 C01239 0 MCGXOCXFFNKASF-FMDGEEDCSA-N HMDB01104_HMDB0001104
Lys/Gly 16.70350258 203.1271012 0 0 HGNRJCINZYHNOU-UHFFFAOYSA-N HMDB0028951
Gly/Arg 16.95478172 231.1332065 0 0 JLXVRFDTDUGQEE-UHFFFAOYSA-N HMDB0028835
DL-2-Aminooctanoic acid 13.32876401 159.125934 0 LMFA01100056 AKVBCGQVQXPRLD-UHFFFAOYSA-N HMDB0000991_HMDB00991
alpha-D-desosamine 12.6337341 175.1208436 0 0 ZOYWWAGVGBSJDL-CWKFCGSDSA-O 0
Ne,Ne dimethyllysine 21.3086264 174.1368242 C05545 _C05545 0 XXEWFEBMSGLYBY-UHFFFAOYSA-N HMDB13287_HMDB0013287
erythro-D-galacto-octitol 15.46170914 242.1002394 0 0 DRDSDQVQSRICML-UHFFFAOYSA-N HMDB0029953
Octylamine 14.70912607 129.1518232 C01740 0 IOQPZZOEVPZRBK-UHFFFAOYSA-N 0
Indole 11.60625689 117.0578616 C00463 0 SIKJAQJRHWYJAI-UHFFFAOYSA-N HMDB00738_HMDB0000738
2-Hydroxyacetaminophen sulfate 17.3560628 247.0144631 0 0 HRLQZTOIKWEZBN-UHFFFAOYSA-N HMDB0062547
diuron 12.98369873 249.0433852 0 0 XMTQQYYKAHVGBJ-UHFFFAOYSA-N 0
Phenylalanine 10.21736573 165.0789453 C00079_C02265 0 COLNVLDHVKWLRT-QMMMGPOBSA-N HMDB0000159_HMDB00159
Tyrosine 12.93450822 181.0738998 C01536_C00082_C06420 0 OUYCCCASQSFEME-QMMMGPOBSA-N HMDB00158_HMDB0000158
Dopa 7.854020835 197.0688666 C00355 0 WTDRDQBEARUVNC-LURJTMIESA-N HMDB00609_HMDB0000181_HMDB0000609
penem CGP31608 13.84195164 261.0783099 0 0 RXCNILVLOHRALM-UHFFFAOYSA-N 0
2-thiouridine 14.93984112 277.073087 0 0 GJTBSTBJLVYKAU-UHFFFAOYSA-N 0
Temurin 9.471622076 224.0908506 0 0 QGDOQULISIQFHQ-UHFFFAOYSA-N HMDB0004328_HMDB04328
Deoxycytidine 13.37837896 227.0905246 C00881 0 CKTSBUTUHBMZGZ-SHYZEUOFSA-N HMDB00014_HMDB0000014
Dihydrobiopterin 9.829220371 239.1021971 C02953_C00268 0 FEMXZDUTFRTWPE-UHFFFAOYSA-N HMDB0000038_HMDB02215
Epinephrine 13.33111504 200.1161947 C00788 0 UCTWMZQNUQWSLP-VIFPVBQESA-N HMDB0062515_HMDB00068_HMDB0000068
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one 8.342768269 199.0845357 0 0 OISIGIMXBVOALX-UHFFFAOYSA-N HMDB0035177
Asp/Pro 15.03100909 230.0904161 0 0 UKGGPJNBONZZCM-WDSKDSINSA-N HMDB0002335_HMDB02335_HMDB0028761
Ala/His 11.19832295 226.1065505 0 0 XZWXFWBHYRFLEF-UHFFFAOYSA-N HMDB0028689
Ser/His 12.16102948 242.1016309 0 0 YZMPDHTZJJCGEI-UHFFFAOYSA-N HMDB0029041
Triacetin 12.60834373 235.1055591 0 LMGL03012615 URAYPUMNDPQOKB-UHFFFAOYSA-N HMDB0029592
Histidine trimethylbetaine 12.26811593 197.1164573 C05575 0 GPPYTCRVKHULJH-UHFFFAOYSA-N HMDB0029422
Methyl 2-diazoacetamidohexonate 14.14419789 213.1112767 C01223 0 OZHCMJTXDLRZPF-ZETCQYMHSA-O 0
Asn/Pro 13.13664946 229.1062547 0 0 GADKFYNESXNRLC-UHFFFAOYSA-N HMDB0028739
Asparaginyl-Hydroxyproline 13.49769059 245.1012014 0 0 LMVFAFXAMGAFOO-UHFFFAOYSA-N HMDB0028732
Amidosulfuron 13.07669487 369.0423807 C10933 0 CTTHWASMBLQOFR-UHFFFAOYSA-N 0
Otonecine 11.88681136 185.1052723 C10356 0 GRAGROPQORVALZ-VKWJFSHESA-N 0
Thr/Pro 11.36159284 216.1109325 0 0 QOLYAJSZHIJCTO-UHFFFAOYSA-N HMDB0029069
Val/Asp 13.18788493 232.1059243 0 0 OBTCMSPFOITUIJ-UHFFFAOYSA-N HMDB0029123
Gamma-Glutamyl-Se-methylselenocysteine 15.83070887 312.0221339 C05695 0 IEFQLTYCECVOLL-UHFFFAOYSA-N HMDB10716_HMDB0010716
Deoxyguanidinoproclavaminic acid 14.8812462 228.1221488 C06656 0 UYADDEKIZFRINK-LURJTMIESA-N 0
Ala/Ala/Ala 10.12350922 231.12151 0 0 BYXHQQCXAJARLQ-ZLUOBGJFSA-N 0
Ala/Ala/Ser 11.7955891 247.1167299 0 0 YYSWCHMLFJLLBJ-ZLUOBGJFSA-N 0
Ala/Ser/Ser 15.23850277 263.1118146 0 0 NCQMBSJGJMYKCK-ZLUOBGJFSA-N 0
8-Amino-7-oxononanoate 11.82986088 187.1209052 C01092 LMFA01060168 GUAHPAJOXVYFON-UHFFFAOYSA-N 0
Acetylcarnitine 17.94015867 220.1424225 C02571 LMFA07070060_LMFA07070050_LMFA07070049 RDHQFKQIGNGIED-MRVPVSSYSA-N HMDB00201_HMDB0000201
Pantothenic acid 8.432436721 219.1107354 C00864 0 GHOKWGTUZJEAQD-ZETCQYMHSA-N HMDB00210_HMDB0000210
Muramic acid 14.19292934 251.1004525 C06470 0 MSFSPUZXLOGKHJ-LEISLEKSSA-N HMDB03254_HMDB0003254
Neuraminic acid 16.75978228 267.0955137 C06469 0 CERZMXAJYMMUDR-YOQZMRDMSA-N HMDB00830_HMDB0000830
Ile/Ala 12.77143629 202.1317841 0 0 RCFDOSNHHZGBOY-UHFFFAOYSA-N HMDB0028900
Ile/Ser 7.9117345 218.126654 0 0 TWVKGYNQQAUNRN-UHFFFAOYSA-N HMDB0028916
N2-(D-1-Carboxyethyl)-L-arginine 17.10234396 246.1328859 C04137 0 IMXSCCDUAFEIOE-GDVGLLTNSA-N 0
5-isobutylthioribose 12.17539061 222.0926382 0 0 YRYSTVYVSOLNOU-UHFFFAOYSA-N 0
Ala/Lys 16.46834806 217.1425941 0 0 QXRNAOYBCYVZCD-UHFFFAOYSA-N HMDB0028692
Lys/Ser 16.5697906 233.1376238 0 0 YSZNURNVYFUEHC-UHFFFAOYSA-N HMDB0028960
Ala/Arg 16.40239913 245.1491067 0 0 SITWEMZOJNKJCH-UHFFFAOYSA-N HMDB0028681
Ser/Arg 16.50959856 261.1443045 0 0 RZEQTVHJZCIUBT-UHFFFAOYSA-N HMDB0029033
N6,N6,N6-Trimethyl-L-lysine 21.61856437 188.1525174 C03793 0 MXNRLFUSFKVQSK-QMMMGPOBSA-N HMDB01325_HMDB0001325
Isoquinoline 8.804155896 129.0577343 C06323 0 AWJUIBRHMBBTKR-UHFFFAOYSA-N HMDB0034244
2-Hydroxy-6-ketononatrienedioate 13.57589651 234.0142173 C12624 0 WCJYZUFKKTYNLB-ARITWGJRSA-N 0
Selenium Sulfide 27.86927254 111.8884299 0 0 VIDTVPHHDGRGAF-UHFFFAOYSA-N HMDB0015106
METABOLITES_END
#END