#METABOLOMICS WORKBENCH mitchellacland_20211205_190019 DATATRACK_ID:2966 STUDY_ID:ST002010 ANALYSIS_ID:AN003276 PROJECT_ID:PR001274
VERSION 1
CREATED_ON December 5, 2021, 7:45 pm
#PROJECT
PR:PROJECT_TITLE Chemoresistant Ovarian Cancer Global Metabolomics
PR:PROJECT_SUMMARY Chemoresistance remains the major barrier to effective ovarian cancer treatment.
PR:PROJECT_SUMMARY The molecular features and associated biological functions of this phenotype
PR:PROJECT_SUMMARY remain poorly understood. We developed carboplatin resistant cell line models
PR:PROJECT_SUMMARY using OVCAR5 and CaOV3 cell lines with the aim of identifying
PR:PROJECT_SUMMARY chemoresistance-specific molecular features. Mass spectrometry analysis was used
PR:PROJECT_SUMMARY to analyse the metabolome of these cell lines and was able to separate these
PR:PROJECT_SUMMARY populations based on their molecular features. It revealed signaling and
PR:PROJECT_SUMMARY metabolic perturbations in chemoresistant cell lines. A comprehensive analysis
PR:PROJECT_SUMMARY of a larger patient cohort, including advanced in vitro and in vivo models,
PR:PROJECT_SUMMARY promises to help better understand the molecular mechanisms of chemo-resistance
PR:PROJECT_SUMMARY and associated enhancement of migration and invasion.
PR:INSTITUTE The University of South Australia
PR:LAST_NAME Acland
PR:FIRST_NAME Mitchell
PR:ADDRESS Cnr North Terrace and Morphett Street, Adelaide SA 5000
PR:EMAIL mitch.acland@gmail.com
PR:PHONE 0425460869
#STUDY
ST:STUDY_TITLE Chemoresistant Ovarian Cancer Global Metabolomics
ST:STUDY_SUMMARY Chemoresistance remains the major barrier to effective ovarian cancer treatment.
ST:STUDY_SUMMARY The molecular features and associated biological functions of this phenotype
ST:STUDY_SUMMARY remain poorly understood. We developed carboplatin resistant cell line models
ST:STUDY_SUMMARY using OVCAR5 and CaOV3 cell lines with the aim of identifying
ST:STUDY_SUMMARY chemoresistance-specific molecular features. Mass spectrometry analysis was used
ST:STUDY_SUMMARY to analyse the metabolome of these cell lines and was able to separate these
ST:STUDY_SUMMARY populations based on their molecular features. It revealed signaling and
ST:STUDY_SUMMARY metabolic perturbations in chemoresistant cell lines. A comprehensive analysis
ST:STUDY_SUMMARY of a larger patient cohort, including advanced in vitro and in vivo models,
ST:STUDY_SUMMARY promises to help better understand the molecular mechanisms of chemo-resistance
ST:STUDY_SUMMARY and associated enhancement of migration and invasion.
ST:INSTITUTE The University of South Australia
ST:LAST_NAME Acland
ST:FIRST_NAME Mitchell
ST:ADDRESS Cnr North Terrace and Morphett Street, Adelaide SA 5000
ST:EMAIL mitch.acland@gmail.com
ST:PHONE 0425460869
#SUBJECT
SU:SUBJECT_TYPE Cultured cells
SU:SUBJECT_SPECIES Homo sapiens
SU:TAXONOMY_ID 9606
#SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS - OVCAR5_CBPR_1 Chemoresistance Status:Resistant Sample Type=Experimental; RAW_FILE_NAME=OVCAR5_CBPR_1
SUBJECT_SAMPLE_FACTORS - OVCAR5_CBPR_2 Chemoresistance Status:Resistant Sample Type=Experimental; RAW_FILE_NAME=OVCAR5_CBPR_2
SUBJECT_SAMPLE_FACTORS - OVCAR5_CBPR_3 Chemoresistance Status:Resistant Sample Type=Experimental; RAW_FILE_NAME=OVCAR5_CBPR_3
SUBJECT_SAMPLE_FACTORS - OVCAR5_Parent_1 Chemoresistance Status:Sensitive Sample Type=Experimental; RAW_FILE_NAME=OVCAR5_Parent_1
SUBJECT_SAMPLE_FACTORS - OVCAR5_Parent_2 Chemoresistance Status:Sensitive Sample Type=Experimental; RAW_FILE_NAME=OVCAR5_Parent_2
SUBJECT_SAMPLE_FACTORS - OVCAR5_Parent_3 Chemoresistance Status:Sensitive Sample Type=Experimental; RAW_FILE_NAME=OVCAR5_Parent_3
SUBJECT_SAMPLE_FACTORS - CaOV3_CBPR_1 Chemoresistance Status:Resistant Sample Type=Experimental; RAW_FILE_NAME=CaOV3_CBPR_1
SUBJECT_SAMPLE_FACTORS - CaOV3_CBPR_2 Chemoresistance Status:Resistant Sample Type=Experimental; RAW_FILE_NAME=CaOV3_CBPR_2
SUBJECT_SAMPLE_FACTORS - CaOV3_CBPR_3 Chemoresistance Status:Resistant Sample Type=Experimental; RAW_FILE_NAME=CaOV3_CBPR_3
SUBJECT_SAMPLE_FACTORS - CaOV3_Parent_1 Chemoresistance Status:Sensitive Sample Type=Experimental; RAW_FILE_NAME=CaOV3_Parent_1
SUBJECT_SAMPLE_FACTORS - CaOV3_Parent_2 Chemoresistance Status:Sensitive Sample Type=Experimental; RAW_FILE_NAME=CaOV3_Parent_2
SUBJECT_SAMPLE_FACTORS - CaOV3_Parent_3 Chemoresistance Status:Sensitive Sample Type=Experimental; RAW_FILE_NAME=CaOV3_Parent_3
SUBJECT_SAMPLE_FACTORS - DMEM_IST_1 Chemoresistance Status:N/A Sample Type=Media Only Control; RAW_FILE_NAME=DMEM_IST_1
SUBJECT_SAMPLE_FACTORS - DMEM_IST_2 Chemoresistance Status:N/A Sample Type=Media Only Control; RAW_FILE_NAME=DMEM_IST_2
SUBJECT_SAMPLE_FACTORS - RPMI_IST_1 Chemoresistance Status:N/A Sample Type=Media Only Control; RAW_FILE_NAME=RPMI_IST_1
SUBJECT_SAMPLE_FACTORS - RPMI_IST_2 Chemoresistance Status:N/A Sample Type=Media Only Control; RAW_FILE_NAME=RPMI_IST_2
SUBJECT_SAMPLE_FACTORS - QC_ov_1 Chemoresistance Status:N/A Sample Type=QC Control; RAW_FILE_NAME=QC_ov_1
SUBJECT_SAMPLE_FACTORS - QC_ov_2 Chemoresistance Status:N/A Sample Type=QC Control; RAW_FILE_NAME=QC_ov_2
SUBJECT_SAMPLE_FACTORS - QC_ov_3 Chemoresistance Status:N/A Sample Type=QC Control; RAW_FILE_NAME=QC_ov_3
SUBJECT_SAMPLE_FACTORS - Blank_1 Chemoresistance Status:N/A Sample Type=Blank Control; RAW_FILE_NAME=Blank_1
SUBJECT_SAMPLE_FACTORS - Blank_2 Chemoresistance Status:N/A Sample Type=Blank Control; RAW_FILE_NAME=Blank_2
SUBJECT_SAMPLE_FACTORS - Blank_3 Chemoresistance Status:N/A Sample Type=Blank Control; RAW_FILE_NAME=Blank_3
#COLLECTION
CO:COLLECTION_SUMMARY Two ovarian cancer cell lines were used to generate carboplatin resistant pairs.
CO:COLLECTION_SUMMARY These were then grown in parallel before untargeted MS metabolomics analysis was
CO:COLLECTION_SUMMARY applied in the pursuit of characterising metabolome mediated resistance
CO:COLLECTION_SUMMARY mechanism
CO:SAMPLE_TYPE Cultured cells
#TREATMENT
TR:TREATMENT_SUMMARY The human OC cell line: CaOV3, was purchased from the American Type Culture
TR:TREATMENT_SUMMARY Collection (ATCC, Manassas, VA, USA) and the OVCAR-5 cell line obtained from Dr.
TR:TREATMENT_SUMMARY Thomas Hamilton (Fox Chase Cancer Centre, Philadelphia, PA). Both cell lines
TR:TREATMENT_SUMMARY were authenticated by short tandem repeat (STR) DNA profile in 2020. OVCAR-5
TR:TREATMENT_SUMMARY cells were grown in RPMI 1640 media (Sigma Aldrich, St. Louis, MO, USA). Recent
TR:TREATMENT_SUMMARY reports indi-cate that OVAR-5 might originate from metastatic gastrointestinal
TR:TREATMENT_SUMMARY cancer and were potentially wrong fully labelled as Ovarian cancer [25]. CaOV3
TR:TREATMENT_SUMMARY cells were grown in DMEM media (Sigma Aldrich, St. Louis, MO, USA). Both were
TR:TREATMENT_SUMMARY cultured with the addi-tion of 10% foetal bovine serum (Bovogen Biologicals,
TR:TREATMENT_SUMMARY East Keilor, VIC, AUS) supple-mented with 1% penicillin/streptomycin (Sigma
TR:TREATMENT_SUMMARY Aldrich, St. Louis, MO, USA) and 1% L-glutamine (Sigma Aldrich, St. Louis, MO,
TR:TREATMENT_SUMMARY USA). OVCAR-5 and CaOV3 cells were made resistant to CBP after treatment with
TR:TREATMENT_SUMMARY 6-8 cycles of CBP (50μM, Hospira Austral-ia, Pty Ltd) [26,27]. Resistance to
TR:TREATMENT_SUMMARY CBP was measured regularly and CBPR cell lines were seen to be at least two-fold
TR:TREATMENT_SUMMARY more resistant to CBP than their parental partners through the following
TR:TREATMENT_SUMMARY experiments.
TR:TREATMENT_COMPOUND Carboplatin
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY Cells were maintained at 60-80% confluence for 3 passages before being plated in
SP:SAMPLEPREP_SUMMARY 10cm dishes. Cell numbers were estimated from an additional dish with the same
SP:SAMPLEPREP_SUMMARY number of cells at seeding. Media was aspirated and cells were washed three
SP:SAMPLEPREP_SUMMARY times with 3mL warmed PBS. Metabolic arrest was achieved through the addition of
SP:SAMPLEPREP_SUMMARY ap-proximately 2 mL of liquid nitrogen directly to cells ensuring that the
SP:SAMPLEPREP_SUMMARY surface of the plate was covered before plates were placed onto dry ice.
SP:SAMPLEPREP_SUMMARY Metabolite extraction was achieved through the addition of 1mL 100% ice cold
SP:SAMPLEPREP_SUMMARY methanol. Cells were lifted off of the plate using an ice cold cell scraper and
SP:SAMPLEPREP_SUMMARY transferred to a 2mL Eppendorf. An addi-tional 1mL of 100% ice cold methanol was
SP:SAMPLEPREP_SUMMARY added before snap freezing by immersion in liquid nitrogen for 3 minutes. This
SP:SAMPLEPREP_SUMMARY was followed by thawing on dry ice and vortexing to resuspend contents.
SP:SAMPLEPREP_SUMMARY Freeze/thaw process was repeated 5 times to ensure full extrac-tion of
SP:SAMPLEPREP_SUMMARY metabolites. Samples were centrifuged at 16000g at -9⁰C for 5 minutes and the
SP:SAMPLEPREP_SUMMARY supernatant was retained. The pellet was resuspended in 500uL of 100% ice cold
SP:SAMPLEPREP_SUMMARY methanol and freeze/thaw in liquid nitrogen was repeated 5 times. This sample
SP:SAMPLEPREP_SUMMARY was centrifuged at 16000g at -9⁰C for 5 minutes and the supernatant was
SP:SAMPLEPREP_SUMMARY retained and combined with previously retained supernatant. The samples were
SP:SAMPLEPREP_SUMMARY then dried in a SpeedVac Vacuum Concentrator (John Morris Scientific, RVC 2-18)
SP:SAMPLEPREP_SUMMARY at room tempera-ture, with vacuum of 40mbar and rotor speed of 1000min-1. Before
SP:SAMPLEPREP_SUMMARY data acquisition samples were resuspended in volumes of 20mM ammonium carbonate
SP:SAMPLEPREP_SUMMARY and acetonitrile to achieve identical concentration of biological material based
SP:SAMPLEPREP_SUMMARY on cell number estimate.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY LCMS data was acquired on Q-Exactive Orbitrap mass spectrometer (Thermo Fisher)
CH:CHROMATOGRAPHY_SUMMARY coupled with high-performance liquid chromatography (HPLC) system Dionex
CH:CHROMATOGRAPHY_SUMMARY Ulti-mate® 3000 RS (Thermo Fisher). Chromatographic separation was performed on
CH:CHROMATOGRAPHY_SUMMARY a ZIC-pHILIC column (5 µm, polymeric, 150 × 4.6 mm, SeQuant®, Merck). The
CH:CHROMATOGRAPHY_SUMMARY mobile phase (A) was 20 mM ammonium carbonate and (B) acetonitrile. The gradient
CH:CHROMATOGRAPHY_SUMMARY pro-gram started at 80% B and was reduced to 50% B over 15 min, then reduced
CH:CHROMATOGRAPHY_SUMMARY from 50% B to 5% B over 3 min, followed by wash with 5% B for another 3 min, and
CH:CHROMATOGRAPHY_SUMMARY finally 8 min re-equilibration with 80% B. The flow rate was 0.3 mL/min and
CH:CHROMATOGRAPHY_SUMMARY column compartment temperature was 25 ºC. The total run time was 32 min with an
CH:CHROMATOGRAPHY_SUMMARY injection sample vol-ume of 10 µL. Mass spectrometer operated in full scan mode
CH:CHROMATOGRAPHY_SUMMARY with positive and nega-tive polarity switching at 35000 resolution at 200 m/z
CH:CHROMATOGRAPHY_SUMMARY with detection range of 85 to 1, 275 m/z in full scan mode. Electro-spray
CH:CHROMATOGRAPHY_SUMMARY ionization source (HESI) was set to 3.5 kV voltage for positive mode and 4.0 kV
CH:CHROMATOGRAPHY_SUMMARY for negative mode, sheath gas was set to 50 and aux gas to 20 arbitrary units,
CH:CHROMATOGRAPHY_SUMMARY capillary temperature 300 °C, probe heater temperature 120 °C.
CH:CHROMATOGRAPHY_TYPE HILIC
CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 RS
CH:COLUMN_NAME SeQuant ZIC-HILIC (150 x 4.6mm, 5um)
#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 Mass spectrometer operated in full scan mode with positive and negative polarity
MS:MS_COMMENTS switching at 35000 resolution at 200 m/z with detection range of 85 to 1, 275
MS:MS_COMMENTS m/z in full scan mode. Electro-spray ionization source (HESI) was set to 3.5 kV
MS:MS_COMMENTS voltage for posi-tive mode and 4.0 kV for negative mode, sheath gas was set to
MS:MS_COMMENTS 50 and aux gas to 20 ar-bitrary units, capillary temperature 300 °C, probe
MS:MS_COMMENTS heater temperature 120 °C. Mixtures of pure authentic standards containing over
MS:MS_COMMENTS 320 metabolites were acquired as separate injections and used to confirm
MS:MS_COMMENTS retention times. Metabolites confirmed with authentic standards were given the
MS:MS_COMMENTS highest confidence MSI level 1. The acquired LCMS data was processed in
MS:MS_COMMENTS untargeted fashion using the open-source software IDEOM [30,31]. Default IDEOM
MS:MS_COMMENTS parameters were used to elimi-nate unwanted noise and artefact peaks. Putative
MS:MS_COMMENTS identification of metabolites was achieved by accurate mass within 3 ppm mass
MS:MS_COMMENTS error searching against the Kyoto Ency-clopedia of Genes and Genomes (KEGG),
MS:MS_COMMENTS MetaCyc, and LIPIDMAPS databases and others. Despite the washing steps performed
MS:MS_COMMENTS in sample preparation it is expected
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS Intensity
MS_METABOLITE_DATA_START
Samples Blank_1 Blank_2 Blank_3 CaOV3_CBPR_1 CaOV3_CBPR_2 CaOV3_CBPR_3 CaOV3_Parent_1 CaOV3_Parent_2 CaOV3_Parent_3 DMEM_IST_1 DMEM_IST_2 OVCAR5_CBPR_1 OVCAR5_CBPR_2 OVCAR5_CBPR_3 OVCAR5_Parent_1 OVCAR5_Parent_2 OVCAR5_Parent_3 QC_ov_1 QC_ov_2 QC_ov_3 RPMI_IST_1 RPMI_IST_2
Factors Chemoresistance Status:N/A Chemoresistance Status:N/A Chemoresistance Status:N/A Chemoresistance Status:Resistant Chemoresistance Status:Resistant Chemoresistance Status:Resistant Chemoresistance Status:Sensitive Chemoresistance Status:Sensitive Chemoresistance Status:Sensitive Chemoresistance Status:N/A Chemoresistance Status:N/A Chemoresistance Status:Resistant Chemoresistance Status:Resistant Chemoresistance Status:Resistant Chemoresistance Status:Sensitive Chemoresistance Status:Sensitive Chemoresistance Status:Sensitive Chemoresistance Status:N/A Chemoresistance Status:N/A Chemoresistance Status:N/A Chemoresistance Status:N/A Chemoresistance Status:N/A
2-Hydroxyundecanoate 5883811 15323028 17280979 6648204898 7741996937 7227435583 6539645314 6697562417 6206667358 203082297 227046245 7033895101 7369748659 5891737792 7736922333 5039266445 6062404073 5633223213 5837046257 4845734800 10714741810 12459760494
2-Aceto-2-hydroxybutanoic acid 9939408 23579834 15512652 1691509855 2381150497 2112072317 2489428793 2446580221 2473542402 47397584 44249550 1614358720 1556704609 1381679283 1858340616 1651506134 1394844258 1703608409 1691579497 1762416915 2747290021 2605455455
10-hydroxy-undecanoic acid 5359379 13556051 17707604 310929748 525602948 401167798 1380851215 1248365923 1225089511 5851597 5888253 41416499 46327238 51884637 144499781 106635558 66731413 232422159 269231680 320097976 370717612 611417282
Creatine 0 0 0 394930855 682927004 583076971 2238200223 1280211219 1776342150 1219736992 1251243622 5355258200 6194835116 6361196199 4962778319 6040258505 6050046112 3159966528 3319754987 3272724026 429644494 422665147
Glycerophosphocholine 2468961 2030272 1834300 293609509 580274939 489956497 2602884355 1315049554 1938070069 35314883 92663120 1686691964 1931870761 2186181142 1841957206 2765891779 3097742468 2061516307 2531834099 2355869299 97430265 95412105
Phenylalanine 0 0 0 2980013089 2957019864 3045890532 2544921349 2843420137 2661020018 937873052 1004360275 498011731 458832474 385900346 376155624 358513728 369406448 1734210586 1675678636 1741392416 1287888527 1207181649
Proline 1994810 4013445 4096376 1279848967 1709418893 1699473987 2209598777 1723140090 2024401252 3380339343 3388067237 4013233231 4119140857 4176862044 5124466936 4453775546 4588131434 3170366655 3057037999 2910705432 3493818391 3490566747
Leucine 5546014 14193856 23358191 2454788468 2467199708 2512974131 2258075896 2544020861 2512618208 1823373678 1787314771 1367718990 1234755015 1210621803 1400408733 1352995521 1361758544 1671229114 1624166316 1689769046 1968652236 1978400748
4-Oxoproline 1795391 2781112 2022337 2108892366 2044500529 2044621040 2307006752 2492820351 2427048766 1737614162 1773982209 2106651529 1914819007 1696894661 1660047943 1932815018 1874016843 1423047729 1450274019 1453393449 1796649680 1793464914
Phosphorylcholine 0 0 0 183378197 275799799 225965171 1538020667 637900412 1329315555 9996719 20765797 3598671938 4175601743 3229643814 113205458 232935294 271018846 1777383991 1969015320 1962685780 3260554 2455935
sodium dodecyl sulfate 2712709 2764493 2904460 43977416 37112009 35405192 45009684 49431019 57093318 4136310560 4282376755 660286359 699918745 300034193 5692902 1037312311 9435881 214789392 228950977 227364847 132127799 142075596
Propionylcarnitine 0 0 0 86666538 96595856 91057911 101294808 96026194 89824056 10425593 11074228 21341622 30439573 42941598 65065289 61351614 49812892 98645742 95010704 101612830 12370308 10326057
Pyridoxine 0 0 0 1667258021 1323370964 1195116981 1828696227 1884864241 1823290531 583396562 580414622 320502060 276929676 232162843 172418646 226778982 217997737 794941499 870805924 847724477 719172077 768526661
Glutamine 0 0 0 236041465 230638019 222717293 939363808 351469103 745991427 1708658742 3440824670 641737129 573889728 409533249 22465200 51315734 41401544 969946671 1010320020 1029063214 3506974059 3579823350
xi-gamma-Undecalactone 0 624801 669290 413925759 591624014 548572280 777570871 767128514 823649169 8290193 7028208 276935927 281925120 261922528 313338721 268647277 240350768 377150986 371659092 396220268 629850345 685582044
Valine 48148115 65321866 50033511 1147394266 1212730898 1122154049 1669032232 1542201753 1648651717 842051146 844293000 485802963 433014307 360705077 340200219 346163354 359715639 1238426096 1265207042 1259167733 963730309 960581563
Betaine 48148115 65321866 50033511 794693916 1206359539 1141430925 692351620 691555298 936551731 856219863 841331950 1010056697 980342575 1103431646 1298981297 1276049224 1243143218 977716978 999532247 1024322022 851775339 845586527
Butyrylcarnitine 2240010 2503689 2272162 2171232267 2161193685 2461732011 1568073947 1809851655 1592868783 12929479 12397281 115842956 133222225 132380070 69473235 68198633 84973806 1012394420 969111686 994091835 12714406 13528077
Creatinine 0 0 0 1548275957 1330224833 1351013836 1467252918 1506289350 1384075192 1297856313 1320881403 1056558611 1042917403 844043823 850770289 936655090 963975349 931526748 939928236 996677540 1509913927 1515329623
Carnitine 0 0 1252990 771561658 760017852 745677275 1036785695 987180531 1044840830 154597477 153783745 313117193 393750064 494149723 506877169 482753543 492414959 630174057 659423221 700733140 147704271 134598856
Methionine 0 0 0 1066939656 1138115054 1102254801 1424584847 1501735843 1476101133 954436194 989062723 521829335 462153371 449352334 415728901 417316315 430030189 930009688 877391272 913548922 1040853057 978455272
Acetylcarnitine 0 0 0 201195659 278193123 281341720 188776944 183578453 167929972 15751369 15874116 120688060 207549581 271764222 568038160 417679826 357190743 240259023 241314887 242976743 16123051 19572299
Phenolsulfonphthalein 0 0 0 504340738 516073557 517655125 1194791972 877550617 1253754628 383632130 375678723 286912223 304578671 371573439 232777973 269967392 276138729 554119901 597760147 530116215 473989106 494703161
Picolinamide 2960149 3326723 6083676 1239823975 958331109 993136970 665878184 830159158 798310963 1025935781 1148407854 674839424 518335267 367240884 354881243 335540253 338181027 735874211 658480906 728476202 1032351728 949777782
Lactic acid 4188377 7387792 23851387 1295420049 1022579099 1015106097 936012698 1035652397 872927569 110860341 106462933 619078265 670266288 599246825 742415091 762728466 768522572 745715075 705258067 683862586 102430376 105449026
3''-Chloro-3''-deoxytriphasiol 0 0 0 55215253 27833824 26839425 119568810 142523043 185478407 108586716 133728337 6094863 6050035 3883333 4215337 4621623 6432461 14153442 15584064 18344824 135181758 157505213
Palmitic acid 26979841 34737444 38512335 752279012 959479917 790838612 845097174 953338999 796718627 1357160518 1413144299 756325030 646411273 679007079 759840275 615866598 764387053 601210019 614150883 606892651 1350207515 1378774944
alpha-Ketoisovaleric acid 584310 824546 852724 197550488 155128255 177951953 165672864 180184586 133032518 1025284 743226 12633534 16175229 32374786 29160354 28333785 27406813 74002779 96112895 91451821 1404506 1357827
Stearic acid 14587381 16921870 17276256 602081356 785432027 656785669 737611464 784065765 673320931 1028696852 1054372179 643973013 528814303 576641615 638199196 483796199 623046990 479797801 496561706 485670877 1155111968 1153578379
Adrenochrome o-semiquinone 0 0 0 239134356 289718091 267190554 736849873 579313313 637380426 256958172 351762748 215813665 217975288 224963437 136526667 231847661 228448593 555734066 568751942 540564627 411707452 395449707
Pantothenic acid 0 0 0 734545634 660278808 626902925 668620736 733072359 739506333 161699045 156136250 262787360 281903527 268051907 277343889 278468894 269594450 417360217 395874188 396243893 167807603 166651106
Arginine 1376992 1148874 1307216 406060227 334604556 325603635 397667000 436451862 438021978 854874529 935773368 626822049 600316669 531302748 487625793 528173342 550000783 383543214 376268713 379149492 980642222 925061078
1,2-dioctanoyl-1,2,6-hexanetriol 0 0 0 247767605 197476496 193059881 200259900 198505440 184076892 8858559 9209506 251284918 219858576 194936762 215032367 180065485 182129361 203328445 206671904 204920908 460966579 464603453
Tryptophan 0 0 0 216863360 245550460 234425125 546398948 498117234 545843169 111531091 118316660 58336758 45987839 43978393 33559840 29687038 32616754 240543965 226363492 232985077 158119732 154627258
N2-Fructopyranosylarginine 0 0 0 90122899 25515495 17641886 281821780 269983062 447832443 106106409 188933635 5556942 4311274 1521772 0 1231545 2208917 8283986 7762048 7018918 213610430 225089623
Penicilloic acid 0 0 0 426414739 293959980 300916985 415059127 471860111 472240706 612645603 545906125 498485570 426662480 358523219 273418577 354813762 351882851 294677797 297374541 300522050 604282977 558537769
2-C-Methyl-D-erythritol 4-phosphate 0 0 0 251445367 190026960 199793914 346670156 288688724 321627302 215819220 970218418 116782909 114674224 71096942 10370822 15983975 19017948 139443506 146836980 157878759 991304265 972657508
Histidine 5144879 4823308 3500402 34719386 36898808 31145959 122115883 80347619 108753858 90331523 292426488 18441377 18870015 20556125 45795601 33083942 36470708 75299476 82246622 89608899 134730102 188097588
Fulvinervin B 0 0 0 0 0 0 0 0 0 2538741 2718681 0 0 0 0 0 0 85820593 79994270 86040512 0 0
Lysine 0 0 641529 399473929 333260162 318361936 431344425 449199410 431145118 126181212 141603753 59221408 43265796 38774633 19399858 24503428 24534051 182803636 175739633 177930086 168956753 157484916
1,8-Diazacyclotetradecane-2,9-dione 238574296 234768083 232654370 438639182 445149881 436428499 288052951 332847792 329576889 534919290 589223187 483533202 452197909 484637708 548265200 654666581 502263934 364443001 353674897 412123903 793320036 724175882
2-Methylbutyroylcarnitine 0 0 0 373757930 451228741 466356474 358262369 294614977 298171782 5512167 4519623 68690332 97483817 139802019 166508203 169092884 149333271 223088566 228318650 190476376 3784365 4800749
Malic acid 0 0 0 220267140 238183573 272523045 343389462 262090057 292076328 6121765 36501032 109537224 163415442 150152814 47296647 56274061 59987550 165195348 153985508 142983863 22115716 22019371
5'-Methylthioadenosine 0 0 0 47671602 38943300 44164871 27080490 31435535 37561176 0 0 613027518 648986568 618032760 625272795 633316486 665017673 190106348 195742223 204564756 0 0
Threonine 0 0 0 31046199 38129406 40281760 140184643 67572349 107097885 58784773 263839852 32506962 34420690 35080304 14443065 23402130 26863102 125634115 135895723 122440613 306457912 286897063
Pipecolic acid 1808884 1669050 1946069 17175073 25282926 21931359 50303628 31845335 38866643 6422171 6226171 6757037 5902496 6867995 8996429 8722663 9199209 61344984 58863367 63149990 7513935 8567038
N-(1-Deoxy-1-fructosyl)phenylalanine 0 0 0 71476507 20545592 16071143 191989827 218199686 332163260 5662365 5548954 1447480 2952362 779695 662590 982698 1668620 7265740 8012765 8111253 6780872 6314433
Dihydrozeatin riboside monophosphate 0 0 0 366788349 236004516 244483790 255134144 336675842 327672656 0 0 22153110 24169743 19489538 14869710 18386351 19904956 50109284 47640225 68615272 0 0
1-Nitrohexane 3695860 9848629 23787821 279305836 302926853 304483270 296566583 326816310 318866797 135034596 147444545 91347030 87349496 82327538 83791130 87143598 88084929 158472661 160423267 167275839 151075073 157052789
formylaminopyrimidine 0 0 0 299716306 236109104 268399901 223198104 271076649 261435069 300382286 297908814 211053850 201149307 230798323 166187183 208896166 177847786 194511189 187663339 182308756 342743382 364049220
tyrosinal 0 0 943811 247059512 238481869 244898544 272198268 279980363 278803619 51832558 52163984 24836812 21807258 19756867 17006804 18722852 17840423 105919493 109708616 117445526 57021547 53400932
2-Aminoheptanoate 1714630 1800679 1806884 185145312 220721182 231257465 229660651 174803959 186182152 8795603 8277790 29791638 45291286 60233244 76576893 74906401 65613449 145457190 154127339 151858947 9185745 7895369
5-Dehydro-4-deoxy-D-glucarate 740676 620825 827689 48151315 40170329 88444638 107716464 128344870 86846497 67224874 222967611 34446621 40298359 47256291 24883090 37878193 36400416 39745476 37997890 37107875 154904391 178544853
aminocaproamide 0 0 0 864118 1069293 1125884 0 745376 952997 4901916 1963485 0 0 0 0 0 0 24607353 25862321 26011113 309604 120003
Oleoylcarnitine 0 0 0 210136915 226429515 248086442 267565669 260369856 207580628 0 0 0 0 0 0 928694 0 99248816 100150701 102465104 0 0
Phenyllactic acid 0 0 0 2571001 2591537 2253763 2923382 2474508 2298794 1004801 1063157 540108 712415 1369123 2667790 2849837 2823015 5511216 5587499 7669467 1241174 1101275
9'-Carboxy-alpha-chromanol 6836859 8433354 7387323 128185403 134747341 148494177 112801265 126837742 113672070 79997136 77854846 126774928 133590711 155824140 201269680 167841612 200659052 129498849 119637499 116987261 69251995 72350347
Hydroxyphenyllactic acid 0 0 0 16157190 15431598 16870475 17291535 17262751 16175528 4083522 4592579 4158342 4613446 4593569 8186694 9354444 9422711 13558637 14131066 15376594 4782203 4523134
4-methylmorpholine N-oxide 2029841 3096717 10824740 173123241 155375894 151188483 199554929 204956160 215390771 42809990 48131081 19317044 16015895 13729938 12695131 13299375 13561003 82598186 81043919 89581304 45600468 45563992
Tyrosine 0 0 0 104527048 97100202 101074663 181831437 153063072 170420173 42479215 50120654 28628856 25855794 26419223 24613243 30089808 28541177 95600773 100019559 101787302 54862026 53811279
Taurine 0 0 0 67756821 59116932 57696761 64227218 59662156 52276160 805891 3563688 14019635 18376535 22169787 16382419 26413308 21189956 32086957 29142942 28372804 2841367 3116079
N-Acetyl-L-aspartic acid 0 0 0 48316521 44647114 48191679 188178587 61201553 124222528 258473 1142975 61510008 104815194 81104705 17033173 32705138 31555849 126365688 155544742 179185644 681355 722568
Phenylacetylglycine 0 0 0 93654979 63265734 65562814 55247136 52590460 64069931 86399337 89266135 104246070 92506285 62192622 119419274 107706932 108006382 66134989 66456062 58163936 54131860 54772780
5-Hydroxypentanoic acid 443771 535592 490654 16109553 14191150 14491520 19125317 17366020 14744306 10099303 10641110 8291372 10953372 13777703 9909142 12428089 12177985 21744179 26851186 26178066 12271481 12122339
Thiomorpholine 3-carboxylate 0 0 0 0 0 0 0 0 0 42996760 48552154 0 0 0 0 0 0 0 0 0 363364390 358078091
4-Imidazolone-5-propionic acid 0 0 0 1498152 2106349 2070426 994373 1264442 1006070 704876 863490 1341474 1395673 1613058 12568260 13600756 11762236 5934559 6375762 6316821 512120 447232
Palmitoylcarnitine 0 0 0 112781937 136504657 149988822 162162541 186191272 137016071 0 0 0 0 0 0 0 0 60595399 58650011 68517064 0 0
erucamide 2828222 3614146 2882351 106210781 22406622 106358342 26164389 56387415 14234924 155543241 160675810 191470389 103855931 42062940 76395397 52389895 57573063 57196238 56564028 56785008 194327946 200039045
Piperidine 0 0 2139257 135876365 135839870 133435530 133666165 151299982 159108652 102186202 99473410 76221555 68164830 62995773 73713743 70513136 67124462 82721381 81882241 85179474 106407888 107603958
2-Hydroxy-4-(methylthio)butanoic acid 0 0 0 4084789 2440610 2590152 2933043 3375120 3318823 0 0 649535 0 0 0 1310121 1446386 3756246 4952210 5112473 0 0
dodecyltrimethylammonium 0 0 0 4297485 4616907 4673701 5353302 5872745 5973277 296249304 277487859 5040114 31450598 13650540 800849 86491693 857937 13774139 13135751 14892840 5170233 5288007
Dihydrothymine 0 0 0 18035737 29118568 26034320 139052534 71725278 109689217 94231509 135743866 152882621 159622029 166984363 120741814 221212211 224985359 136720602 147697442 141516100 140368720 141509438
1-Methylhistidine 1868131 1562832 0 45792582 26882773 77798272 29038145 47962634 52389420 21944734 75892198 15702013 14106198 17064877 16562480 17509623 21128148 13339411 17210087 47458158 16739182 24965133
Hippuric acid 0 0 0 148033912 110163779 109917590 122001079 138985621 135138811 111616152 120578241 98800306 128048490 95741988 80703839 91196113 99233483 81469589 90845319 91220353 120010787 109745041
PC(18:1/18:1) 0 0 0 22698034 107716451 66571711 81159755 79324224 93920252 4613521 4678632 69365013 131228633 96684098 270892040 243197010 156786849 94631065 99722841 96558871 5376109 5603609
Bis-D-fructose 2',1:2,1'-dianhydride 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3359538 3890992 3504471 0 0
N-(1-Deoxy-1-fructosyl)valine 0 0 0 40201724 6780749 6307565 59041180 48207986 106917139 3152291 3521891 1970462 3894700 1075774 1100724 1695077 2732214 6155228 6439162 6018158 2626925 2753682
Methyl5-(but-3-en-1-yl)amino-1,3,4-oxadiazole-2-carboxylate 0 0 0 136071997 102256592 114062535 116256483 130002278 126004692 85440949 83783500 68607694 61851046 56798457 46644745 63397901 53351064 68354978 70587596 71142451 98277702 87334602
N6,N6,N6-Trimethyl-L-lysine 0 0 0 46965256 39617423 39124692 52385326 48203083 48171307 28344962 29176214 22942166 19187789 18022768 22968680 25051956 26806589 29053124 27283249 26899341 33616411 28599911
PC(12:0/20:1) 0 0 0 39464879 122209147 90216495 111101373 117426862 122691815 38463633 38365357 53208355 80321172 63774849 114979849 104470396 92339238 80108630 75389125 76280190 2016374 2596725
Mannitol 0 0 0 24608719 37641060 32034855 65047396 47813108 60709435 103070959 153480562 92584676 82262390 69188626 59366342 54297480 53578957 57284991 57056020 56183392 210401861 194141550
PC(14:0/20:2) 0 0 0 42516241 137522036 108452245 109169056 109965820 108320680 2262192 2391521 64923049 100589159 87664633 149027357 132676079 112841852 85533931 84369214 83149228 2912946 3102708
Arg-OEt 0 0 0 65439665 55225123 60985402 62538513 66357502 58819995 23348725 20890326 26848233 27515114 25957106 31163807 46699826 31355800 41571312 37624436 38889779 27754603 24799586
Lysyl-Valine 0 0 0 40464070 53645022 53367686 45486854 36272521 40710075 1476475 1971671 5319229 6470612 8842889 24350940 23624275 20537928 29867451 26087432 26151335 1933250 1869228
Glu/Met/Phe 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2862080 2318153 2903926 0 0
Nalpha-Methylhistidine 0 0 0 36730993 37075582 36528307 36421090 37150743 30860195 57562997 57950801 43402490 43607045 44966800 53216104 52894211 55551909 57138930 57958042 54625123 58626667 60176568
Adenosine 0 0 0 478091 6643454 5998554 7524426 4530258 5491354 1907259 1531714 3829611 6114817 4993949 10804702 8936004 5583200 7549247 7655018 8106861 0 0
myo-Inositol 0 0 0 22891744 16980375 18425883 17586682 20103932 18082640 40501381 55597953 62937141 66761248 81016305 60099883 68784510 71029276 39298939 39590027 41219162 28816281 28417892
Aspartic acid 0 0 0 3263367 5375603 5717123 5101140 4069694 3955492 8931222 158082992 15555233 16708189 15716900 5485377 9704476 10052035 7608747 8757375 8567104 175514161 163754056
Ornithine 0 0 0 42351515 36082996 38131421 40229891 40097846 49029198 138288238 143289446 113486632 93368047 83333487 73512920 84530775 86366362 57228638 51027987 50012899 175171994 155319406
Guanidoacetic acid 0 0 0 56876434 32127850 31232880 83454676 66260058 66646201 1771807 11651196 3321390 4347257 4356232 2307394 4736195 4769673 15780752 14711863 15522473 13130495 12729829
N-hydroxyisoleucine 0 0 0 23738623 25814417 25924314 60610583 40601049 58801101 37121394 34305531 30982614 28569085 30764726 35100156 40870645 38051399 45824484 43919083 43954825 29948684 29664264
Citrulline 0 0 0 8707075 2555484 2806288 19488153 14251866 16661011 3757221 86716108 7757455 9727625 8276819 3176114 9197431 8729387 3046847 2892909 3482564 108269266 108274616
3-Indoleglycolaldehyde 0 0 0 23558724 17512232 17720941 15451779 17316317 15403522 56451579 62816135 14309029 10249963 11680243 9739069 13473476 10599103 15809807 18432449 18332376 46693463 48959264
Indolelactic acid 0 0 0 3892961 3221931 2999709 4405536 4668860 4494626 2838678 2868794 2072635 1968074 1839986 2144998 2583883 2560789 3763931 3837240 3487501 3088889 2912817
N-Acetylaspartylglutamic acid 0 0 0 37376060 30334449 33359015 74700841 53438729 50613003 0 0 1841046 2593557 2795958 3454081 3583945 3303227 66664001 55882577 55954475 0 0
Oxoglutaric acid 0 0 0 15858266 14347952 16126997 61315831 27893440 36672674 0 1325225 6633709 8377810 8019473 2629870 3204169 2639279 8435475 8028257 7876482 689717 758091
3b,12a-Dihydroxy-5a-cholanoic acid 0 0 0 930700 908647 877482 1113644 1001770 1000825 138564073 147470799 3273165 12448552 4185431 0 28642291 0 4009339 3899686 4404867 2281097 1550653
DL-2-Aminooctanoic acid 0 0 0 58923177 73222685 65757108 69681812 67275272 62456585 5282276 4795673 11425868 14218556 18580498 23923914 21008210 20971795 41118017 40557395 43315021 4337545 4432869
Cys/Met/Phe/His 0 0 0 1023152 1248026 1122209 46976092 9585856 28056461 0 0 6576807 10085586 14825680 1365294 20858436 18628754 11892662 17555289 15367061 0 0
Myristic acid 8109544 10117830 9979308 54155359 62679209 56980277 63023533 67795226 61363556 101337115 105239428 42939855 37747983 44988210 41862569 38344154 43733372 38989949 37904010 38875543 120948215 120932944
Serine 0 0 0 15647786 6035944 5728828 44350680 29903710 32329838 2795202 110099436 794367 452131 0 0 0 0 2225993 2826028 2438038 118736573 117318727
N-Acetylneuraminate 0 0 0 4115155 1393586 1081870 52429763 23357593 62052163 0 3506412 0 0 0 0 0 0 0 0 0 7484360 8194119
5-Sulfoxymethylfurfural 0 0 0 60100279 42082017 42359718 57763694 62317580 57465380 0 0 5326169 8330759 11154704 5350411 8877731 6929522 20372344 19408542 18023609 0 0
CAPS 0 0 0 64650147 66269680 58582352 38162987 50184113 39355644 105415456 106434511 113408185 99465363 96699861 112787033 104867368 114589781 65090979 61173301 64191492 87818047 88782240
FA methyl(8:0) 33352358 33143614 33544613 27839969 36203726 31065726 39848879 46598125 38505041 33976692 34895574 28866260 24136946 27833244 32045843 27103190 25062733 16196804 15529890 15139533 28721862 33286898
Alanine 0 0 0 16085084 20057656 23623876 52992285 27346557 37114408 16304723 39278814 21665580 30768511 49147509 69511428 106242099 109456114 61365416 59553016 64139179 41666748 40970600
Heptaethylene glycol 0 0 0 1323032 4578664 1792413 1685601 3318909 1817340 30037809 34299400 2642317 3380396 1604471 1088406 8559446 1156326 2942720 2740528 3093699 4775824 7216188
Octaethylene glycol 1604553 1961008 1757052 1426181 2904850 1336881 1586598 3304037 1311200 25614470 28368352 1594837 2983993 1537617 748674 6048012 952884 2478770 2091473 1941400 4658788 4291045
Cystine 0 0 0 0 0 0 0 0 0 5996219 112558856 0 0 0 0 0 0 0 0 0 80238712 79494806
Octadecyl fumarate 0 0 0 14065224 18788166 14709917 24637253 22740492 24319929 0 0 17945400 16283885 14754732 16363145 13856483 13105446 14123097 14943185 16522250 31297261 33398459
PC(16:0/22:5) 0 0 0 6653491 22621884 16730361 20397370 19169034 24074721 2863924 3039226 7192453 7135230 2535521 9198004 8128884 7452316 13016334 13165513 13410558 2800283 3062293
Hypoxanthine 0 0 0 0 0 777752 0 512839 0 56703737 58501946 0 0 0 729599 1287945 0 0 0 0 48053064 44202426
4-Hydroxy tolbutamide 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
20-hydroxy-fusarin 0 0 0 0 0 0 0 0 0 80612497 86153150 0 0 0 0 0 0 0 0 0 0 0
trans-Hexadec-2-enoyl carnitine 0 0 0 33849441 40783991 42706053 48800255 49355052 37899144 0 0 0 0 0 0 0 0 16585122 16502213 19666441 0 0
psicoselysine 0 0 0 6550911 1765386 1407709 29021962 25137572 49460685 1251604 2539079 0 0 0 0 0 0 392833 308502 306243 2880820 2631023
phenyl sulfoxide 0 0 0 0 0 0 0 0 0 44689799 59322124 72305318 74873296 88672959 67250048 82097443 80047080 33772023 35710036 40238701 42325440 40925304
Xanthoplanine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4357381 4323948 4435258 0 0
glucose 0 0 0 65713352 55716695 57010978 41341374 51392784 48202229 44768998 47740727 16395432 11500334 8780901 3716869 3443000 3627180 26698468 22957568 23931543 49600609 47816018
O-Acetylserine 0 0 0 23198808 45344405 38776017 39157014 41887698 48322568 1663524 2296408 31469411 37534137 42648563 56898055 55630345 51439448 45174558 46395198 47473165 1792762 1806299
4-Guanidinobutanoic acid 0 0 0 21789220 27636706 32308156 38353013 23777594 25936620 19286410 19520722 30243980 37850655 40522805 80544046 86634989 68329220 46755720 45060406 43522945 20004320 20002312
PC(16:0/22:4) 0 0 0 5660917 22547945 14889851 16992592 16123540 18224702 3489918 4184633 5184737 5771379 3974097 7692153 7712212 5105328 12315088 10455822 11866943 5234844 6055069
Glu/Met/Met/Tyr 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
6,11-dihydroxy-3-(hydroxymethyl)-7-(3,4,5-trihydroxyphenyl)-2,8-dioxatricyclo[7.3.1.0,]trideca-1,3,5(13),6,9,11-hexaen-2-ylium 0 0 0 19977447 18839583 19542526 41178747 32131523 45414863 13570548 12332564 10042728 11471520 13093214 8802834 9429797 9814411 18748288 22704712 19261978 18116888 17703113
stipitatonate 0 0 0 5217124 4409731 7920908 11228029 13198186 7885707 8835063 2943620 4865312 5290868 6263288 3649287 4890825 4866469 4706276 4614221 5033591 1981378 2377479
PE(15:0/20:2) 0 0 0 20417579 49031525 47588007 41367916 46723949 38274449 0 0 12588743 15630402 16241652 19544701 14040383 15043221 24855086 24206011 24169988 0 0
N-Undecylbenzenesulfonic acid 0 0 517084 15448948 19817869 12603629 15261944 11241141 12669825 23926635 23624031 31206528 10687095 9589244 25601177 7678066 35451718 14918687 14371035 14187991 62071469 64339478
PC(14:1/22:2) 0 0 0 13776500 52917306 38810758 41097173 37834096 40388831 2480875 2081350 14739229 21263173 19595557 37461026 31230988 24373010 26529742 26071507 26981750 2615726 2204430
NAD 0 0 0 3590398 7246808 7039878 13396651 9581016 9886138 0 0 43912107 60278002 77357673 39246907 55952074 57807363 35455255 36073298 39712655 0 0
Pentadecanoylcarnitine 0 0 0 9536390 13575314 10275894 18307343 15959318 17211553 1594574 1304433 9914810 10382710 7758555 9879642 9179703 8099401 10568665 9776344 11079601 18153501 18515416
norcisapride 0 0 0 2428234 1473604 1823545 2279718 2420725 2681213 833958 817371 845528 653789 815144 0 655369 0 877343 862129 752788 847370 728062
LysoPC(18:1) 0 0 0 8872159 6831550 8264797 9255091 11281170 13815070 41901368 42323658 7040264 5608572 7612802 10337296 9669720 9271207 7334118 7338238 7843416 49228079 52784875
Ne,Ne dimethyllysine 0 0 0 19498093 14231038 15459897 26072977 26387144 25852928 6926390 7924000 6959744 6323198 6098124 6115690 7804573 5965929 9122535 7915206 8803117 10394492 8861806
2-oxohexa-4,5-cyclopropyl-5-enoate 0 0 0 55337955 33559667 37371536 39271504 40731823 39695888 0 0 3717624 4445307 3801046 3093997 5555583 3854472 15549421 15254540 12699817 0 0
N-(1-Deoxy-1-fructosyl)tyrosine 0 0 0 2098926 845425 689224 15370358 8924094 24083499 1432013 1855695 0 677778 0 0 0 0 935908 944618 992880 1811205 1895665
Ile/Thr/Ser/Ser 0 0 0 6012363 1891885 1426040 13164268 14627644 25470589 1077243 970316 0 0 0 0 0 0 709283 948733 877753 1194160 1232875
Argenonic acid 0 0 0 6430898 12419488 9494361 36909583 31640860 36222103 0 0 2532194 1917431 2078107 2041269 1893119 1768565 4574599 4060459 4870846 15080980 18127655
Dodecanoic acid 12136916 12330547 12217114 36605863 41437764 40309193 36494182 42665084 36938436 30423246 28932676 17079168 14276833 16175885 18387846 16065533 18056662 25425497 25017455 23412652 30101147 32088302
octadecenoic acid 1340167 1830503 1224882 25894923 41992823 31024894 35531904 39529798 35962636 48192723 46770056 23284057 19275825 21021332 33108568 25830109 32334450 25161950 25072250 27257904 67200871 69783780
eicoseneoylcarnitine 0 0 0 24049949 30789891 34039610 35085509 37144822 27906103 0 0 0 0 0 0 0 0 13013171 13479235 13824084 0 0
PS(22:5/22:5) 0 0 0 0 2023896 993651 5269317 4735235 6653705 0 0 1740231 2021284 1251883 1331815 1555450 1450302 2585505 2487033 2449341 0 0
Indoleacetaldehyde 0 0 0 18569235 14974190 15390102 33367295 23014576 24490878 0 0 14195038 13821735 8328139 8106786 10079166 10460526 9321554 9655458 8881899 0 0
Succinic acid 1696584 0 2708993 28873655 18996990 19939229 32864115 29199487 30959895 6746799 19215007 10879145 10638557 8765101 4359136 7268420 7488770 11534574 10977836 10447588 19252961 19129181
Ala/Leu/Arg/Arg 202031068 211902707 187675537 40839508 38829387 39017555 25761973 29545728 27250892 59376647 52308923 61410927 61733215 55570166 67069417 56562334 65753162 38094217 38066054 33826989 58602512 56383845
hydroxy-N-acetyl-(L)-arginine 0 0 0 4636391 3363643 2514978 3625310 3809649 4190917 64758290 64899820 57601225 39926060 26968591 27654127 31379702 35528165 12057927 11822887 12067926 37718521 39415617
2-Diethylaminoethanol 0 0 0 3495897 3623328 6186433 10892415 6813522 6232340 2257514 2788852 2890789 2068706 2024511 1296330 352115 1989284 4342958 4114646 4092326 5382500 5426497
PC(16:0/22:6) 0 0 0 4285247 11744721 8396833 12836180 12657574 15073350 1994051 1907297 3540263 3840350 3240361 4593830 3632707 3858898 7522680 7504388 7801140 2281240 2339566
PC(14:0/22:4) 0 0 0 6850499 21605011 17431381 19545806 20425087 21504082 2058413 2249117 7552936 7093236 6687449 8328363 6900285 6232530 12261222 12209076 12326454 2312087 2477654
indole-3-acetyl-isoleucine 0 0 0 2567876 1655242 1274771 4811646 6051176 7631515 4491644 5297912 0 426705 0 426786 0 0 597020 696499 1059691 5637629 7024875
2-Hydroxy-3-(4-hydroxyphenyl)propenoic acid 0 0 0 7791968 6329680 6475339 7443413 7744715 6359818 0 0 516436 734649 760552 863586 838953 642489 3517258 3652661 3723883 0 0
Theanine 0 0 0 4062588 5135183 4964625 29835867 9043241 20842738 18822710 29757866 30422297 28999916 34215457 23547102 42050190 36664100 26322914 29987731 29155786 31830891 30706244
Phytuberin 7735947 8030262 7397231 29305943 21747612 22432690 18387847 33984202 20754406 16543148 19815798 25408367 12300417 13337250 24248797 12626114 16914915 15183907 15459351 16187877 20220646 18510712
2-Hydroxycaproic acid 0 0 391741 5124288 4956205 6477221 5297207 4296709 3418432 1202790 1251802 1943657 2953563 3847031 5510029 4370535 4605749 3527575 3786592 3682287 2136484 1749532
Oxidized glutathione 0 0 0 26267924 12204587 13897885 28768270 29037306 26482469 0 0 21461130 18006526 14522125 9003514 12938792 12441071 22266191 18053413 19729048 0 0
2-Dodecylbenzenesulfonic acid 0 0 0 11563580 15511460 11091582 11361102 8978260 10176381 18115983 18378687 23497456 8607465 7806639 18911738 7097684 31216363 11661530 11372614 12287883 43514416 51428346
Allysine 2434972 2582187 2768659 22494367 20724147 23214578 18360926 20660480 18819061 20972341 22954706 18919218 18657158 17330031 15623135 20701625 17740763 16231472 16868685 15848159 22709784 24482751
Capric acid 6379552 7328409 6509324 22024301 26839763 27973892 28158386 28072532 24440062 11120138 11905482 8998843 9137695 11178170 10533404 10898025 9411827 13990763 13148463 13649612 12499333 12697293
Muramic acid 0 0 0 1281054 681959 621142 22850517 8566134 29288451 655680 1344717 0 0 0 0 0 0 771225 808890 551827 1571160 1490774
N-Acetyl-D-mannosaminolactone 0 0 0 25080083 10453125 12090651 27801497 23286361 21057971 571373 349812 1324308 1414850 1416590 1697212 2299239 1835843 4373429 3145215 3012129 498618 329091
PE(16:0/16:0(9Cp)) 0 0 0 13643442 29512414 28977697 27704211 28670258 23809839 0 0 11413508 15027603 14090511 14988456 13753676 14119463 15792027 16975997 17390125 0 0
Pyruvic acid 649555 549404 533893 34601284 25331467 26535248 27420679 28254250 23732422 360554 356290 8333073 4679944 7623889 1067911 1191709 602734 12428207 11863791 12004131 286725 261325
PC(18:1/22:6) 0 0 0 2393128 8515227 6014095 8308396 7697369 10468871 0 0 2961120 3237584 2737708 5373304 5330060 4285571 5870604 5247221 6737600 0 0
Fructosamine 0 0 0 1599309 2053889 1848102 7760304 3775747 6880693 19322829 54366508 30022411 26218837 21475023 7423786 23257609 17751821 11511245 11392061 10537222 39392060 36510333
N-Acetyl-beta-alanine 0 0 0 1121132 1512813 1355956 1248424 1559756 1180337 12066141 22729454 24498960 29729503 38986616 35849578 49997334 46737436 7013476 7254855 7640049 22447400 22744928
Pimelic acid 578009 716485 620251 15893634 16430302 15310476 26221099 21958254 21676145 679256 483995 4495142 6739711 5064757 6511329 8412494 4945440 7243054 8193518 9030591 24057098 19569319
N1,N8-Diacetylspermidine 0 0 0 0 0 0 0 0 0 0 0 30388014 31737229 33703935 54453304 49045099 40328282 14370788 14571013 15124245 0 0
N(6)-Methyllysine 0 0 0 14687145 12395288 12673059 11574605 14272938 13417153 4247923 4373951 4264886 4299450 3413935 3757445 4354699 3798345 6914889 5155580 5784844 6119955 5289838
PA(35:6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1726040 1593473 1266069 1044334 991216 1265895 0 0
Glutathione 14878637 5937040 62962810 27141214 36284357 36665244 18122505 21191568 17570512 635010 9733999 8913476 8117987 8754599 12403750 6452020 5701569 14166035 13721136 15122936 1624245 927052
N3-hydroxyethylcytosine 0 0 0 5396398 5706887 6963948 8027364 6437578 7561554 1313054 15129637 1136451 1415028 1498384 874246 1360495 1512677 2824803 4281977 6544984 5953465 8202499
2-trans,6-trans-Farnesal 1178840 1390721 1419681 30467627 28556437 29413263 15844282 21534121 18422224 30735307 32669580 44171905 40817316 36982834 47089848 41279309 40067228 25524782 26324708 29099719 15870669 17578999
Pyridoxal 0 0 0 30422708 26985075 31362816 16329088 19307871 14544892 783077 666679 11056307 19279806 20640865 17545372 15545308 16923397 27082557 24219953 26762337 627416 0
N-Acetyl-L-glutamate 5-semialdehyde 0 0 0 4815784 4032135 5533449 938967 1267434 1962015 21140334 21016624 44359240 39533130 42160995 47777416 35459128 45441109 12183001 12791006 11147692 7915392 7727635
Galactose 0 0 0 27748917 24424355 23809024 14407795 25611136 18084863 13684143 32051732 20833438 20587004 17423154 7779710 15804589 13994717 11830309 12056513 12431901 34643452 35176178
5-guanidino-3-methyl-2-oxo-pentanoate 0 0 0 6588047 5385563 4480881 21704614 18325374 22176666 2589591 2624593 0 0 0 0 0 0 1083957 1165864 1365869 4065009 4720748
Dimethylglycine 11564716 13045316 11805897 15183217 14339350 13548016 21375816 18671355 22309517 27753506 28916150 19697524 18643750 18247121 16630335 18799293 19410159 17313290 16767131 16933988 21480394 22655336
3-(Cystein-S-yl)acetaminophen 0 0 0 11012303 23713823 32556713 790230 869917 0 0 0 4261493 4444346 4800056 5456070 8827001 7531370 3157580 8265046 16969882 0 0
N-Acetylglutamic acid 0 0 0 3369294 4893616 5114459 12344062 6441325 8492318 0 0 1396164 1962417 2072769 1798604 2646788 2299671 8507479 9177807 9360484 0 0
Arbutin 0 0 0 19792261 15050482 15831738 20918985 22966263 20372662 23991622 22647873 23286537 18100011 15674866 11700578 16811104 17450359 14835352 14661240 14629386 31979979 27993536
2-methylaminoacrylate 0 0 0 2600675 2932565 3017445 9543868 4837711 7624907 7835897 9407723 10171101 12956071 10616022 4525223 8047336 7535507 9571088 10639039 8852755 20737644 19224954
2-Hydroxyglutaric acid 0 0 0 9093852 5268936 6007648 20271020 11880869 13918387 0 3978273 830491 749622 1043408 930429 883369 828489 2390708 2459190 2831897 3814779 3710483
benzodiazepinedione 0 0 0 1333346 623432 625563 16661972 6057216 20539824 1384210 2001557 0 0 0 0 0 0 632786 635550 735087 2257169 2038612
PG(22:6/22:6) 0 0 0 0 772103 554855 2530514 2551657 3174639 0 0 842640 731056 551761 441244 561510 452935 1126043 1002420 1062709 0 0
Indoxyl 0 0 0 17507402 15797820 14824079 18573982 20722748 19444213 9114425 10428766 4821340 4394020 3593067 2967675 4263939 4279956 10777033 9380621 11488487 10306568 12962851
Glycerophosphoglycerol 0 0 0 3328703 3498002 4638742 6014748 3653512 4190066 0 163426 3593637 4198835 4197056 3262413 6493618 5689113 5142305 6338105 6082597 204554 150446
1-(1,2,3,4,5-Pentahydroxypent-1-yl)-1,2,3,4-tetrahydro-beta-carboline-3-carboxylate 0 0 0 2040995 908559 649944 9325000 8085586 18439060 0 0 0 0 0 0 0 0 0 0 0 0 613064
Linoelaidyl carnitine 0 0 0 16058970 18546396 21064491 16602827 20623771 16223400 0 0 0 0 0 0 0 0 7768768 8662165 9117083 0 0
Desmosflavone 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
UDP-2-acetamido-3-acetamidino-2,3-dideoxy--D-mannuronate 0 0 0 16232466 8553463 9965813 14493129 16197557 18421199 0 0 0 0 0 0 0 0 620338 535435 969193 0 0
3,4-Dimethyl-5-pentyl-2-furanundecanoic acid 0 0 0 4697267 5468469 5678451 7117990 7259997 7509293 0 0 5147656 4376603 4059217 5045229 4059556 4600291 4577913 4476329 4513081 8599920 7766460
N-Desmethylaminopyrine 0 0 0 9340303 13342556 12301502 12954715 13821043 13111039 26954492 28461002 33831689 32585151 30261434 37048834 30155808 32357787 21593211 21230358 20955673 24810829 25329510
Slaframine 1604309 2124400 2257618 6013421 7793261 8636916 5604024 5644072 4996573 2309848 1766192 2989769 3130878 3720221 4713491 4831451 4292554 5747261 5465094 6016201 1833566 2201824
Undecanoic acid 1938527 2246715 2618889 4879561 7129009 6589856 8638364 8315053 8616487 2288330 2582750 3590251 3631263 3522593 3941962 3490017 3386518 4057431 4493376 4167727 6906405 7155514
5-Methylcytosine 0 0 0 848814 629230 616330 807558 718037 899664 1568647 1760517 0 0 0 0 0 0 937700 959679 1022918 1912132 2265618
Citric acid 1153770 836511 885669 17083052 18072561 18432460 13326603 14410944 12444422 5426703 8954928 3236298 2879724 2790202 3025143 2786924 2812025 16023248 13995768 14387329 26236312 16365342
Met/Cys/Pro 0 0 0 21265995 6089422 4961935 10598843 15166114 12465276 1321772 1706537 0 0 0 0 0 0 604183 572926 558833 1962330 1571730
Isoleucylproline 0 0 0 6470934 5853045 5685385 6518905 5888473 6427413 5120782 5641912 4666753 4128045 3938577 4651640 5556040 5028663 4939293 4456792 4371701 4831656 5495586
2-O-Methylcytosine 0 0 0 16398038 14536649 14754409 16117302 17924886 16219660 0 566642 486599 0 0 0 0 0 6870664 6320887 7292823 0 900749
Ergothioneine 0 0 0 1205132 1782336 1564728 8962705 3697796 6061095 0 0 0 0 0 0 273202 0 4772031 5489080 5390260 0 0
N-acetyl-L-2-aminoadipate(2-) 0 0 0 8127518 11299060 11222790 15701846 16401260 15347297 4089753 3985896 4894515 4891750 5074704 4781978 5094444 4489802 13500573 12150313 11292991 3845668 3355957
Montalicin A 0 0 0 1260831 2768476 2382546 3518583 3520447 3601095 0 0 1309156 1377799 1697304 2008738 1646402 1420301 2152056 1874796 2125884 2320268 2531679
PC(MonoMe(11,3)/MonoMe(11,3)) 0 0 0 1060422 6989769 3980182 7380134 6535495 8200120 0 0 3216282 6111492 4846420 11446380 9303528 7106229 5668199 4958685 5698459 0 0
N-Desmethylzopiclone 0 0 0 2060642 1176761 1207496 671436 1016712 893911 1244361 1410280 1496829 1154057 1101960 1212390 1105818 1071909 763716 759409 765178 1469338 1369321
3-Aminobenzenesulfonate 0 0 0 1286783 1892780 2857402 696583 759615 762340 0 0 19599479 13625485 28032140 17234356 16925242 15996336 8111805 8003844 8102037 0 0
Tetracosahexaenoic acid 0 0 0 0 0 0 0 0 0 25978474 30484937 817177 2713904 1005519 0 5868454 0 919225 1130010 1164546 0 0
Glycerol 3-phosphate 0 0 0 2355281 2777673 2985574 11798756 5132535 7184622 0 319789 4971623 5930328 6958437 5264035 9991996 9916997 5851472 7248911 7786659 273646 381280
Cys/Met/Met/Met/Trp 0 0 0 665979 0 0 668200 657124 710027 946238 1007451 0 0 0 0 0 0 0 0 0 1376529 1362770
1,6,8-trimethylallantoate 0 0 0 6820335 4528482 4989503 7653832 7650016 8023286 16313411 16779539 10827877 8879711 7401801 7199606 7960139 8351747 5915938 5770670 5868426 17853602 18507225
FA (13:2) tridecadienoic acid 7441351 7735226 7710233 4401216 2247218 4428096 3873762 6836423 5208224 19311301 19556391 4780167 5466222 3111773 3385076 2657443 1854592 3303048 2980737 2996366 9687029 12524809
2,5,6-Trihydroxy-5,6-dihydroquinoline 0 0 0 0 0 0 110965 133791 103831 0 0 28554626 27607822 23283008 22469584 27226685 26554779 9648629 9974078 10365748 0 0
Aminoadipic acid 0 0 0 3409156 3402694 3714238 5754640 2508528 4382911 868315 1546591 849026 1411737 833798 0 583788 449892 15524423 18488435 17461298 1745935 1822846
Methylimidazoleacetic acid 0 0 0 9528637 7741984 6478982 10925500 11973607 14320028 13933699 11750473 15009416 9498565 7739617 8484256 9912009 9877739 7210664 7524403 7188187 11272665 11427397
3-Ethylmalate 0 0 0 10610879 9885259 9687351 13649506 12746153 13355852 8342420 11777377 5490469 5652299 5151038 1932070 4003432 3525265 7078400 7335387 7340838 11304535 10598070
FA (18:2) 1417524 1324573 1160124 4928546 8925282 6855883 5596194 8015358 5375914 9868514 8361304 3571727 2456725 3370767 4156338 3854509 7371549 8003044 7914237 8359354 15036623 16002108
Cytidine 0 0 0 597375 529892 665496 1216911 936596 827270 24033047 25728093 1073216 1310169 1287415 4204458 5879106 4314786 1425448 1271278 1244722 20466610 19938038
Tiglylcarnitine 0 0 0 1001357 992743 827187 602135 807536 952182 772082 467735 2235718 3131870 6204593 8506620 7428494 7399284 2909244 2732358 2296144 793672 688691
Glutarylcarnitine 0 0 0 11519892 10863775 11889808 13273659 14038636 10903850 926536 708853 520469 422243 559864 0 542274 696118 5433303 6042605 5778769 1027479 1015051
Chloropyramine 0 0 0 16216246 8753749 9952955 13228634 14127266 9649746 0 0 17822360 7214067 12499836 7780388 7637306 10718700 9112693 9481824 9714261 0 0
Ala/Phe/Lys/Arg/Arg 0 0 0 440860 1148966 1441247 603651 538062 734472 0 0 0 0 0 1729828 1252128 1142586 1011094 1396262 1015623 0 0
N,N-dihydroxyhomomethionine 0 0 0 0 0 0 0 0 0 25975352 24643018 1542190 2644470 985541 0 4076620 0 666908 980720 715611 4170093 4656560
Heptadecanoic acid 887648 1041058 845322 6641408 9605952 8486358 9773782 10664242 8329063 16843226 15859239 7381740 6779828 7121480 7471313 6286086 7154883 6844846 6256147 6292850 25064275 25090312
Ala/Met/Thr/Asp 0 0 0 0 0 0 0 0 0 205341 228351 0 0 0 0 0 0 9418783 8850985 11161472 0 0
Uridine diphosphate glucose 0 0 0 4169033 6272120 7187707 11377413 5915943 7258063 0 0 3406645 4716977 5086095 2955309 3675083 3636308 6668349 5919751 5372193 0 0
Phlorin 0 0 0 6191952 4737302 4149532 11921272 13071059 12606217 0 0 0 0 0 0 0 0 2584091 2613218 2093068 0 0
HETE di-endoperoxide 0 0 0 7393021 18225622 6864894 4210283 10314233 3743208 5137782 4884916 7515352 7674780 4661623 9742988 7344530 3500346 5878302 5771452 6368211 9831198 8690500
ascr#24 0 0 0 10237182 10190503 9945750 11875167 10718538 10283913 17270790 18580147 8747077 8945554 7784501 8697239 7633713 8315852 6628464 7763997 7388517 12154951 14646342
potassium dihydrogen phosphate 0 477045 469542 1877507 595170 711029 1237548 1939017 898839 390762 0 396462 396779 362430 770724 354803 452005 368468 353628 333239 0 0
Glutarylglycine 0 0 0 591916 0 557939 0 0 0 15902328 15102368 21589387 17351896 19860385 19420318 17984219 23525882 4306639 4096986 3890296 9723554 11694390
Ala/Thr/Ser/Tyr 0 0 0 1583857 0 0 6663567 9037570 12150129 0 0 0 0 0 0 0 0 0 0 0 0 0
Ala/Met/Pro/Tyr 0 0 0 9125334 6272183 7354328 10177615 12008443 12057298 11840138 11397777 7798942 7462828 6422462 4027930 6325538 5788096 5341874 4928601 5728144 8298350 8152794
Triethanolamine 3356188 3275338 3925416 2271104 2799763 1784780 1400824 1951237 1276020 3014634 2716635 3423096 2009174 2001790 2821668 2043802 3023051 2766922 2217627 2231894 2906227 3154629
Caprylic acid 4148262 4722362 5192428 12485776 13975590 13775349 9596424 12126338 11827436 10494724 12904050 7348612 6440640 10256003 6556606 8037733 6259776 6981969 6905292 6265388 5864233 6278563
1-Pyrroline-5-carboxylic acid 0 0 0 4999993 2098404 1986633 9344626 8907066 11608716 0 419229 1161165 1862553 600508 0 703776 847459 947407 1061817 1598260 234436 484410
Dopamine quinone 0 0 0 7438604 7204345 7499998 11092843 10714886 11105468 0 0 0 0 0 0 0 0 2121493 2140353 2330632 0 0
Neryl formate 0 0 0 2819836 3571495 2735755 5070129 4404434 4864787 0 0 1938066 1600776 1361659 1781632 1383979 1322743 2035054 2098126 2107294 3526231 3692413
Imidazoleacetic acid riboside 0 0 0 3675123 5226042 4378296 10976284 5776128 9830796 1715187 1656849 2003626 1723063 1776897 1374297 2048257 1701334 7651683 7029271 7983238 2042939 2341644
FA methyl(14:0) 2123114 2195880 1925127 6567279 11153370 8039262 7707006 10376029 8562745 15513473 15020692 6715360 5284374 7566773 7590331 5882093 7748160 5632068 6199513 5443318 19067888 21358244
PI(16:0/22:4) 0 0 0 1583737 5178745 3194906 3553585 3720012 4359720 454842 0 841725 1450971 1079103 2862820 2255549 1762005 3450757 3162346 3281658 452246 272959
PG(18:1/22:6) 0 0 0 578208 3569189 2467329 5129647 4581390 5262989 0 0 1879374 3153581 2243896 5364558 4748935 3545460 2861571 2695576 2825506 0 0
2-Methylacetophenone 0 0 0 1435876 310914 0 546149 6068742 282102 1084339 1546791 739107 473732 377957 474138 0 689956 531626 478401 508258 614374 672466
Arachidonic acid 0 0 0 1305622 1239896 1543789 1871452 1514901 1555441 13634372 14720923 0 0 0 0 0 0 550009 643204 699989 19256316 20531968
N-hydroxy-L-pipecolate 2094459 2058630 2886452 2464727 3314443 2847432 8361469 7134139 7833413 17927191 18161094 14568151 15121686 11318910 9824176 12746827 12042770 11383245 12004270 11213989 19725504 18816165
CHAPS 0 0 0 8471601 8470337 7411658 4598046 5676202 4546982 15297096 13625434 17074028 16253143 14978183 18747194 14954567 18198340 7524754 8111427 8075395 8408027 7911283
Phe/Phe/Ile/Met/Pro 0 0 0 0 0 0 0 0 0 11027813 10160183 0 0 0 0 0 0 0 0 0 0 0
1,2-dioctanoyl-1-amino-2,3-propanediol 0 0 0 5984735 7834642 9015485 10078374 9282114 7958060 0 0 0 0 0 0 0 0 3048389 2919540 3750944 0 0
Uracil 0 0 0 9238648 9116725 9603201 9981575 9564371 8450624 3352490 4054042 2226681 1873202 1183852 950374 1172726 1285247 4425803 4461447 4792325 4348697 3927453
PS(18:0/18:0) 0 0 0 0 5344954 2870552 2379338 2484668 2697301 0 0 2079276 5446443 4902299 20003922 18953974 11062441 4569920 4557522 5082323 0 0
N-lactoyl-Tryptophan 0 0 0 7252081 5798283 6473485 3507929 4673412 3321720 1340133 1196892 0 0 0 1506457 0 1350748 3391769 3328927 2939253 1641470 1907973
3,4-dichloro-tridecanoic acid 0 0 0 651162 545473 456106 7668588 3150626 10344979 0 1154595 0 550020 0 0 0 0 654505 1009913 832913 1005295 803360
3,5-dibromocatechol 0 0 0 12086097 0 0 0 2869452 432001 0 0 0 0 0 0 0 0 0 0 0 0 0
hydrogen acetylphosphonate 0 0 0 1292913 2254921 1969321 9097847 5121349 7185735 0 0 6751341 8421786 8276996 6819946 11371960 12713955 8483331 10089986 10534526 464683 489593
1-Isothiocyanato-7-(methylsulfinyl)heptane 0 0 0 7587860 4590745 4987523 8645568 9860197 8528703 15283284 17377525 13456536 11674280 9933047 9549656 10838170 9591928 7904658 6810589 6033995 19445186 17436648
Palmitoleic acid 0 640945 631301 7353009 14166658 7242587 8366872 9049875 10075388 10388930 9984963 3150183 2230881 4925683 4664570 5001676 6081278 3867982 4303568 4167112 13202111 14097691
Adenosine triphosphate 0 0 0 810598 405741 1306199 473121 996207 337357 0 0 0 413847 4632976 2458113 538836 2723967 2061721 2286536 2464936 0 0
Maximaisoflavone B 0 0 0 0 0 0 0 0 0 1494315 1032751 0 0 0 0 0 0 11868604 11466443 12687689 0 0
5,7-Dihydroxyflavone 7-benzoate 0 0 0 1981621 2251717 2091524 9404827 3779689 7260606 2442243 0 0 0 0 0 0 0 1989296 2064200 2365843 0 0
trans-2-Tetradecenoylcarnitine 0 0 0 5341306 7373439 7479341 9386808 8483586 7978872 0 0 0 0 0 0 0 0 3223388 3128522 3532368 609065 0
2,2,4,4,-Tetramethyl-6-(1-oxopropyl)-1,3,5-cyclohexanetrione 3796602 4160003 3533801 2429295 2448861 2310678 2594035 2613028 2276947 2386170 3041052 2386919 2187795 2332548 2293434 2272997 2592562 2782147 2733947 2438640 2142325 1452644
Adenine 1473613 0 0 5606962 8364682 8493333 8933354 10583625 8701289 877110 1039416 3864333 4411888 4264587 8318753 6748363 3456172 4661653 4549589 5251601 1137093 1229962
3-Dehydroquinate 0 0 0 2897031 3365986 3086641 8811001 8565402 9282788 3728667 4717647 3229368 2960256 2642332 2290861 2792230 2757014 3991977 3821445 4448168 5080719 4337960
alpha-Irone 3528474 3730580 3673274 1569776 2340115 2539887 2082245 2447178 1357179 10024413 10584941 2788605 2090330 3109784 2088618 2275826 1673399 2185737 1878549 1841652 14465210 16998918
Uridine diphosphate glucuronic acid 0 0 0 6896410 6035908 9152110 8432009 9043808 7126233 0 0 1354310 1301939 2029391 1267938 964344 1054241 3847136 3766685 3592094 0 0
2-Hydroxy-2,4-pentadienoate 0 0 0 7701178 6588050 7566256 8331692 8002924 8426585 7182746 9447427 3425496 2513573 1829012 641781 624610 757362 4266705 4498916 3932237 10169148 9218423
N6-Acetyl-L-lysine 0 0 0 2734948 3225064 2819211 4142929 3130771 3387589 4538037 4586607 8342749 9944028 10962827 14650897 15835547 15350107 7541252 8130244 7834483 5145659 4473380
Ribitol 5-phosphate 0 0 0 0 0 0 0 0 0 0 3840344 402245 744483 811896 275410 334739 457586 346718 308680 304451 16470648 16020814
Fasoracetam 0 0 0 3311835 2608282 3001850 3799002 3732653 3363087 3237528 3066802 1770921 1565393 1747653 2338480 2549899 2507712 2333969 2343988 2372715 3368400 3826282
Lys/Lys/Lys/Met/Tyr 0 0 0 810987 751319 0 3744923 3607285 4839265 2265933 3227944 0 0 0 0 0 0 0 0 0 3187722 4267420
a phenothiazine 0 0 0 3592467 3566156 4043813 120223 1377961 283115 227683 110982 0 0 0 445745 0 0 241687 144455 172498 0 0
trans-Dodec-2-enoic acid 0 0 0 6291023 6791697 8091391 7968588 6789121 5660711 0 0 856306 794800 1098788 1061881 1077980 1007902 3207271 3503996 3345248 0 0
N-Acetylvanilalanine 0 0 0 4685709 4624116 5270739 3067436 3886296 2774972 0 0 602964 857753 1323837 2726722 2773325 2281731 3044875 2940172 2665779 0 0
Homo-L-arginine 0 0 0 5272396 4474401 4350613 5861071 6460826 6048780 3515031 3465484 2918178 2576992 2447918 2039701 2527871 2598788 3081669 2698682 2900753 4424391 3871442
tunicamine 0 0 0 0 0 0 0 0 0 506069 15971886 1271492 2819183 3877537 0 1489960 876912 0 0 0 12946410 12230545
N2-gamma-Glutamylglutamine 0 0 0 0 0 0 0 0 0 739345 14146529 769894 465281 0 0 0 0 255739 240042 202546 15498729 15230067
7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone 0 0 0 2565452 3425208 3216319 3477185 2587554 2889900 13136248 12316094 15602766 13126997 14653917 17323718 14382695 15102839 5406153 6267876 5814595 12031837 12572758
PS(39:4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1647700 1468799 1444475 0 0
N6-Acetyl-N6-hydroxy-L-lysine 0 0 0 3431280 2222172 2147682 2393171 3026368 3191982 4505255 4574344 2830918 1713010 1338402 944788 1407440 1376652 1663767 1749088 1491699 2564229 3662679
O-Phosphoethanolamine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
3-Hydroxy-N6,N6,N6-trimethyl-L-lysine 0 0 0 5927099 7616587 7511930 7677949 6005778 5474626 0 0 279055 509862 1048293 2027778 1856876 1493413 3625481 3476090 3592916 0 0
Koryoginsenoside R1 0 0 0 0 351105 349116 1190542 1056284 1260767 0 0 328667 360039 203064 0 0 0 335393 397504 439689 0 0
glutamyl-L-alaninol 0 0 0 567059 674511 0 1714220 1451005 2045719 3047653 4414533 2448205 1355925 1107927 0 890763 896294 1406299 1820391 2079459 4056473 3635834
PS(37:1) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 604801 575796 374723 1306623 1398954 1504618 0 0
Hydroxybutyrylcarnitine 0 0 0 4495432 5735491 4994595 3446874 3338318 2772797 0 0 1789696 2479421 3903302 4177766 3281814 3036846 2756423 3273586 3210758 0 0
Uridine triphosphate 0 0 0 637163 281129 1076166 329694 718494 235820 0 0 256238 146062 591979 472875 228855 415942 375313 384365 548977 0 0
Ala/Asp/Asp/Asp/Glu 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
3,4-Dehydrothiomorpholine-3-carboxylate 0 0 0 4089614 8896760 11222604 2121915 3399034 2527614 0 0 10397807 1451626 10232935 3451864 8295195 3140843 5201822 4749335 5241102 0 0
Phenol sulphate 0 0 0 4062860 2518735 2825365 7369001 7086008 7515364 485164 671332 2154621 2119749 1526051 1670009 2047122 2259057 2014068 2617198 2758843 1224497 1138692
4-Hydroxyglutamate semialdehyde 0 0 0 4000896 3309428 3631332 7342858 5337370 5238420 0 492627 770969 716804 748839 638391 665124 698523 7114453 5909045 5957742 614210 573178
Cystathionine 0 0 0 7297332 8162131 10910618 6240901 4116689 3543273 0 386690 0 0 338629 0 535481 423629 7134876 6563452 6856839 419331 479470
Indolepyruvate 0 0 0 455861 352202 388155 299376 332380 279219 0 0 0 0 0 0 116896 0 341769 385172 380833 0 0
Imidazoleacetic acid 0 0 0 7207651 6934106 7113560 6634834 7516813 7398855 1547855 2197535 1887804 1551858 1857820 2948473 3771429 2726803 4052853 4119120 4174618 1463362 1477937
GDP-3,6-dideoxy-D-galactose 0 0 0 907015 1173900 1210100 6927519 3007758 5538136 0 0 1020909 1012170 1274642 993442 942030 0 1678881 1869930 2215265 0 0
4-Hydroxybutyric acid 0 0 352786 6514214 5385628 5757699 5482047 5326336 5015508 1845365 1742305 1440927 1351058 1259211 1144891 1370832 1296297 2847101 2630235 2778986 1604349 1874980
benzenamine sulfate 0 0 0 4028039 4001879 4123440 2490103 2811063 2367237 0 0 2109639 2292098 2601669 3193901 2990893 3125530 2991711 2925857 2528852 0 0
triethylene glycol 2459717 2432363 3172000 4392704 3113778 4755935 4021892 3290869 3230683 3787038 4062913 9826072 6538628 5642406 10972759 6609615 6873855 2851348 2049498 2100676 2804732 3148252
PI(16:0/20:2) 0 0 0 829715 3257218 2281378 1899916 2011387 2279468 0 0 2968268 6234731 4796355 14150921 11156992 7951977 3666442 3285603 3555464 0 0
Trifluoroacetic acid 1320450 1148740 0 5732309 5407908 4741234 4409531 6571319 5392661 6146420 2740804 2024899 3034840 2468947 804553 1684472 2073160 3435309 3210229 2887220 3900220 2656778
N-(2-hydroxyundecanoyl)-4,8-sphingadienine 0 0 0 2503059 4743815 3001674 5721338 6241200 4536725 0 0 0 0 0 0 0 0 2040999 2111841 2179465 0 0
Targinine 0 0 0 3641303 3015941 3363902 3662598 3495833 3519046 718618 801279 1385820 1159553 1099720 1275264 1485449 1351010 2012766 1930237 1984522 932539 922127
Ala/Cys/His/Asn/Gln 0 0 0 3837982 3527138 3388186 5075898 5721737 5905174 1926962 2427477 3187657 3289039 3187797 2117038 3003632 2749180 3061433 3585698 3482583 2531037 2290540
metoprine 0 0 0 4809483 4864912 5321504 5652936 5352853 4663947 5464014 3698108 3767330 3785648 4779776 2785152 3505299 4040290 4188924 4755060 4169083 5123240 5800123
4-({2-[(3-{2-[2-(acetyloxy)propan-2-yl]-7-oxo-2H,3H,7H-furo[3,2-g]chromen-6-yl}-1-hydroxy-3-methylbutan-2-yl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)-2-aminobutanoic acid 0 0 0 679748 207309 180434 3202558 3830158 5720399 0 0 0 0 0 0 0 0 0 0 0 0 0
PS(41:6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 815139 1165578 1246431 0 0
Methyl cinnamate 1188350 1076157 1249120 1402946 1554544 1246821 1301270 1530990 1184571 1553097 1708889 1455933 1571090 1248981 1780978 1362016 1376309 1834178 1375244 1349459 901652 1131629
Cyclovariegatin 0 0 0 0 0 0 0 0 0 0 0 2646920 2499108 1824853 1190191 1030681 1191883 1056390 1717886 1161643 10144726 10239250
Phe/Ile/Met/Arg/Val 0 0 0 1963725 1597424 2499034 2518147 2320576 1723402 7267896 7081191 1207938 746779 1021240 658557 739773 856665 1141186 1266176 1294893 8294635 10160886
Ala/Cys/Ser/Thr/Thr 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
Pseudouridine 0 0 0 2747940 2816476 3123053 4321870 5463542 5228044 5936750 4969816 6577576 6409961 6122263 5765816 6461215 5623840 5645037 5422212 5121630 6824497 7457604
3-Oxooctadecanoic acid 0 0 0 4476346 5831771 5350485 5001977 5777423 4642463 5583790 6222000 3169679 2927679 3108014 4053871 3570021 3508537 3500351 4247456 3724800 6873459 7809645
(2R,4S)-2,4-Diaminopentanoate 0 0 0 2367295 1799531 1724564 2552196 2748255 2811745 5263010 5422526 3632238 3183712 2748144 2550634 2875439 3032364 2072851 2078779 2106789 6151952 6004909
Aspartyl-L-proline 0 0 0 688562 0 408438 1923361 1121392 1007561 0 0 0 0 0 0 0 0 0 0 0 0 0
Acetylcarnosine 0 0 0 0 0 0 934778 478221 985057 6139873 9640479 1930869 1440172 1315745 0 1311532 1215617 0 659405 774379 9209705 9590203
Tridecanoic acid 2147407 2329836 2354533 3328062 4237483 3925467 3437156 4431417 3548730 3115556 3637828 2457585 1652197 2403584 2533298 1485152 2375133 1723592 2200789 2148195 2975974 3243600
Allantoin 0 0 0 1980648 1349197 1602085 1562352 1567038 1389485 1773859 7409260 1624510 1637774 1606922 1318065 1506308 1477782 1213416 993891 1091777 8329132 8186690
3-(methylsulfanyl)acryloate 0 0 0 2339134 2144450 2261861 3922604 3100883 3558020 3119067 2883406 3075066 3550858 3059684 3682608 4919042 4371064 3875788 3588500 4014593 2822348 2761098
PS(18:0/18:2) 0 0 0 1590585 6025960 4435756 2684501 2551365 2614580 0 0 2238871 4547174 4351259 10385449 9052034 6855015 3430347 3543502 3931722 0 0
Cytosine 0 0 0 0 878103 834032 803958 527873 806900 8943593 9379420 866331 637678 617586 1585254 2264809 1701250 715454 842361 539212 7603863 7437489
2-(Hydroxymethyl)-3-(acetamidomethylene)succinate 0 0 0 3880053 5014085 5423971 4710081 5335435 4158344 0 0 117185 133500 155841 311100 275627 227303 1968938 2013158 1924583 0 0
Gallagic acid 0 0 0 2018536 1598706 2298855 3322348 2606129 2771321 0 0 0 0 0 0 0 0 0 0 0 0 0
4-Nitroaniline 2292316 2690151 2182327 2075268 2040106 2418940 1749473 3270982 2408221 3268101 3196681 1919255 1286348 1835668 2777474 1317652 1804908 2063017 1959491 1730067 3086555 2546206
N2,N2-Dimethylguanosine 0 0 0 3657548 2504693 2950835 3308606 2921346 2591429 946234 752064 1118018 1586517 1584508 2075986 2754315 2564372 2017387 2070282 2240060 948731 766534
Ile/Lys/Pro 0 0 0 849823 882597 775508 722683 696935 645091 242631 196012 814220 987178 1347760 1974087 1452098 1600373 1007848 853394 871195 0 0
PG(16:0/18:1) 0 0 0 479505 2599352 1461419 1840088 2071463 2758072 0 0 1305014 2172378 1777438 8227955 6868853 5446542 2485295 2470605 2437289 0 0
Glu/Ile/Pro/Pro/Tyr 0 0 0 2825992 4162708 4255314 2602426 4036941 1806236 9292848 7743957 4302306 3796851 7229025 3352417 4104508 3561158 2919565 3278809 3318087 8379017 7192334
Cysteine-S-sulfate 0 0 0 0 0 0 0 0 0 1376185 2807226 0 0 0 0 0 0 0 0 0 9172916 8948533
3,3'-Thiobispropanoic acid 0 0 0 3048528 2411397 2696596 4457041 4306374 4761243 1758359 2015744 1382441 1370196 1028166 842829 1299403 1221094 1748464 1729545 1916069 1733768 1867417
biolumazine 0 0 0 4484140 4792292 5415932 4459648 3564441 2888486 0 0 0 0 0 0 0 0 2402651 2359635 2567783 0 0
2-Amino-5-(methylthio)pentanoic acid 0 0 0 2358482 1933288 1828606 2593955 2611391 2362157 1540048 2283262 1283817 1187189 801844 939547 849328 952089 1400694 1279561 1500648 1441824 1518362
6,9,12,15,18,21-Tetracosahexaynoic acid 0 0 0 2312470 1399240 1860915 963642 1476349 657492 1929356 1584254 1996031 1350634 1819177 1493363 1468256 1897936 1182567 1503012 1481870 2074719 1855189
8-Oxocoformycin 0 0 0 4542306 4465798 4274624 4364835 4553015 4079818 3595624 3335296 3155067 3748861 3203694 3039066 3832084 3640320 2592772 2792280 3616236 3767081 3769316
malyl alpha-D-glucosaminide 0 0 0 529013 254542 188294 2873157 2151723 4578958 0 810778 0 0 0 0 0 0 0 0 0 324131 334865
Arabitol 0 0 0 3420926 2793791 3165152 2946338 3642967 3055646 6836676 8047023 8635533 8161959 7746976 5972607 8317729 7849132 5001417 5297497 5165244 8604176 8274855
5-Acetamidovalerate 1913217 2005327 1517765 4217063 5241901 5381454 2882550 2920416 2638080 793842 737228 1123775 1188241 1610442 1741101 1970862 1884923 2755896 2813581 3626683 751262 770066
N-acetyl -D- glucosaminitol 0 0 0 1984027 2695585 3067481 4314905 3612586 3511966 866249 1030595 564119 601942 741828 627785 702706 914716 3837974 3687164 3496219 730525 715631
sn-glycero-3-Phosphoethanolamine 0 0 0 626271 1014914 895835 1204978 887491 825704 0 0 1700249 2240720 2866584 2290715 3428173 3709396 1940257 1997033 2174215 0 0
Viscutin 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
N-a-Acetyl-L-arginine 0 0 0 444016 597850 402285 1769221 1190295 1697712 1393711 1781935 1118149 1128306 1363516 1121035 1483242 1508936 1331065 1488633 1592014 2078112 1780790
N-(2-hydroxytridecanoyl)-4,8-sphingadienine 0 0 0 980506 2520952 2566100 4231383 3602197 3961162 0 0 0 0 0 0 0 0 1096603 1303033 1150450 0 0
2,3-Diaminosalicylic acid 0 0 0 521362 568495 621795 448950 542820 371425 0 0 0 503811 478690 584040 560193 429058 487340 366300 450731 0 0
Phosphohydroxypyruvic acid 0 0 0 2673312 2516629 3970436 1997014 2248050 1720254 5716114 0 3759790 3799987 4660329 2860922 3533464 3902434 2810064 2895264 3236057 0 0
Carnosine 0 0 0 835606 932252 974488 847629 692154 1115509 1862104 6317242 2229473 2448541 2203919 1683342 2947092 2565106 2358076 2022357 2295452 7545002 7902383
N-(2-hydroxypentadecanoyl)-phytosphingosine 0 0 0 3438591 1332252 1812756 994918 1121120 770786 7612167 8170090 3666461 2184799 3538522 2554297 2071700 2455755 1779732 1402017 1118329 7213131 6426339
Uridine diphosphate-N-acetylglucosamine 0 0 0 0 494201 530945 1371915 483567 666266 0 0 3075392 5002743 7344611 1269424 2766017 2854450 1420999 1786301 1612304 0 0
12-epi-hapalindole F (isothiocyanate) 0 0 0 0 0 0 1178839 629740 1096839 0 6091374 1921314 2105114 1730348 0 1728556 1638105 956537 1075574 1116594 7393143 7608805
sulfonic acid 0 0 0 0 0 0 0 0 0 5712956 7917862 0 1115148 0 0 1737090 0 0 0 0 0 0
Asp/Arg/Arg/Thr/Tyr 0 0 0 0 679853 822775 524562 776291 452321 2205892 3296369 0 0 447196 0 0 0 0 489844 521888 7296311 7322416
gamma-Glutamylvaline 0 0 0 1086681 1061570 826658 3725993 2920320 3408855 330271 201564 341367 264239 0 0 0 284758 0 0 0 447006 320732
PI(18:1/20:4) 0 0 0 727464 2787307 1483862 2314768 2519244 3113314 0 0 822409 1196153 894648 2246592 2097064 1572245 1822010 1687164 1726740 0 0
Glu/Ser/Val 0 0 0 527047 0 0 2005317 1847349 3782767 0 0 0 0 0 0 0 0 0 0 0 460166 459219
2-Methyl-4-amino-5-hydroxymethylpyrimidine diphosphate 0 0 0 3133588 3836637 3705836 2724424 2645414 2344978 535874 0 2645122 1849809 1913364 7097288 3962204 4446089 4706125 3759517 3671114 0 0
Met/Phe/Gly 0 0 0 0 716319 0 3598850 2768442 3037426 669408 1071358 0 0 0 0 0 0 1409773 990616 1367523 720689 1046587
Duloxetine 0 0 0 269140 0 0 320451 244241 235077 892054 2831574 714585 809793 469606 452742 544716 495943 365459 286192 399797 7156868 5052645
Asp/Gly/His/Pro/Trp 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6463778 7048274
Oxomemazine 0 0 0 237910 0 0 2412433 1803012 3733789 0 627601 0 0 0 0 0 0 0 0 0 0 0
FA oxo(16:0) 0 641405 532077 2918094 3558939 2730874 3017847 4174825 2560084 2672576 2254671 1303807 1286895 1187787 1803556 1071666 2042806 2314696 2022472 1846267 3804450 3267949
Secologanate 0 0 0 628972 0 0 2154480 2218733 3676668 0 0 0 0 0 0 0 0 0 0 0 0 0
Isoputreanine 0 0 0 1760721 1198293 1286735 2313266 1811911 1633188 1666022 3588386 1620241 1416604 1300723 901899 1424752 1059711 1050224 1119115 1196616 4303540 4240504
PS(20:1/22:6) 0 0 0 0 2335982 1125328 2271752 2293790 2835328 0 0 0 0 0 0 0 0 956008 922039 1017469 0 0
3-hydroxypyridine 2084974 2587588 2189051 4009646 3073797 3127304 3104603 3703638 3633190 952981 888551 881559 915601 777977 1025195 824495 871029 1565976 1314827 1604178 990411 835197
Folic acid 0 0 0 2404053 1650062 1701171 3449241 3228280 3175886 1050333 1571401 899459 928075 637373 570066 678161 432897 2450953 2223331 2265561 1858884 1594429
Glucosylsphingosine 0 0 0 3057846 3273689 4148490 3381174 3814539 2865488 0 0 0 0 0 0 0 0 1516267 1436149 1511893 0 0
N-hydroxyvaline 0 0 0 0 0 0 414489 435684 0 6216909 6886441 0 0 0 0 0 0 0 0 0 0 0
PS(16:0/18:0) 0 0 0 326798 3669131 2214364 2162951 1931961 2203147 0 0 1104264 2828113 2379321 6472062 6345785 4030332 2344774 2516104 2448788 0 0
(R) 2,3-Dihydroxy-3-methylvalerate 0 0 0 3013750 1902726 1944004 2866316 2976679 3446177 682996 586696 471771 458568 433887 389828 433146 465575 988956 1106828 952566 564550 516774
{4-[3-(5-hydroxy-2,2-dimethyl-2H-chromen-6-yl)prop-2-enoyl]phenyl}oxidanesulfonic acid 0 0 0 0 0 0 0 0 0 0 6751358 0 0 0 0 0 0 0 0 0 6198262 6045773
2-{4-[-1,2-diphenylbut-1-en-1-yl]phenoxy}acetic acid 0 0 0 1824580 1057794 1783368 837383 1919346 684662 2269509 2591530 1706381 1377359 1144107 0 1103173 1621034 1304005 1490806 1034343 3045313 3861948
N-Acetyl-D-glucosaminate 0 0 0 0 0 0 2933933 1032322 3383434 0 1553778 0 0 0 0 0 0 0 0 0 1993389 1926491
N-phosphocreatinate(2-) 0 0 0 787472 894071 991289 1035845 544173 796771 0 0 1763206 2952336 3761904 3439295 6159627 5318984 1652034 2335786 2137822 0 0
2-Heptenal 0 0 0 0 0 0 458842 457495 0 2293039 2111121 0 0 0 0 0 0 0 0 0 6405677 3791085
Dehydrophytosphingosine 1880010 1506996 1586192 2385713 2123104 1646714 1375840 1987940 1119655 2676111 3441721 2532771 2079792 2456154 2394062 1556115 2840093 2213023 1948285 1971235 6302213 5548326
4beta-Hydroxyobovatachromene 0 0 0 469562 670325 646746 3136770 2261456 3099471 0 0 0 0 0 0 0 0 1203661 948273 915035 0 0
tirandamycin E 0 0 0 0 0 0 0 0 0 5888546 5942001 0 0 0 0 0 0 0 0 0 0 0
Arg/Thr/Pro/Pro 0 0 0 713025 0 0 1416354 2475247 3045755 0 0 0 0 0 0 0 0 0 0 0 0 0
Ala/Asn/Ser 0 0 0 620499 567109 592082 1297044 880416 855973 0 1205081 529664 843042 935127 630825 506768 444317 764686 687672 636133 827626 864831
Ethiin 0 0 0 0 0 0 0 0 0 5345932 5671114 501643 837560 252579 0 1466428 0 217085 179135 200729 0 0
N-Nitrosoproline 0 0 0 640990 536715 593303 2749113 823091 2185124 0 0 0 0 146687 0 0 0 1432831 1468590 1574456 0 0
1-thio--D-glucose 0 0 0 305661 153674 136557 240339 294798 278326 0 218267 217247 237296 347085 1202956 1367002 981335 356287 397885 517938 0 0
N-acetyl-9-O-acetylneuraminate 0 0 0 1553805 1989781 1881285 2665390 2457695 2161765 0 0 0 0 0 0 0 0 916112 1130434 1267056 0 0
cis-Acetylacrylate 0 0 604266 2594281 2341023 2302205 2492522 2776705 2606685 2254904 4503920 3115544 2985379 2778836 1142571 2398292 2611855 1804270 2085626 2236751 4829608 5147135
Cys/Asp/Glu/Pro/Thr 0 0 0 1178754 568772 434794 2071149 2444050 2653816 0 0 0 0 0 0 0 0 0 0 0 0 0
Lenticin 0 0 0 584244 624646 1084764 676944 761816 577423 0 0 0 0 0 0 0 0 506317 394707 514624 0 0
Carmustine 0 0 0 1558249 887645 1285152 1923020 2321683 2591850 0 0 0 738225 0 0 0 0 435311 647697 645187 0 0
Pyrogallol-2-O-glucuronide 0 0 0 3678761 3450328 3269398 1113756 1258122 1485858 0 0 0 0 0 2690894 2888253 2610623 2295486 2309755 2580802 0 0
Alanyl-Serine 0 0 0 759507 625181 800816 923517 827562 869596 3801073 3849386 2973171 2335824 1789102 1511903 1937497 1900705 1114208 1273104 1395909 4764339 4022887
3-nitro-2-pentanol 0 0 0 676983 1029011 903639 1578342 1284426 1687525 969366 863870 673012 696282 772438 839740 838809 829556 1125001 1351943 1253929 703588 725045
N-Acetyldjenkolic acid 0 0 0 0 0 0 0 0 0 0 1577209 0 0 0 0 0 0 0 0 0 1583445 1829909
tembetarine 0 0 0 984833 731081 650221 1074758 946956 836662 3543144 3716791 2875247 2627168 2136725 1431893 1811638 1786187 1311253 1004401 1034622 4571825 3959865
Hydroxypyruvic acid 0 0 0 549308 387250 351103 2290453 803075 1017377 504434 1173059 307065 384479 255529 0 306429 0 282331 238119 267955 726792 619518
ATPA 0 0 0 3442820 2160602 2444170 1961551 2070496 2079896 531686 458044 723382 612345 730777 842478 453422 813507 1247728 1367765 932643 660327 571597
deacetylcolchicine 0 0 0 0 0 0 0 0 0 762937 3177875 0 0 0 0 0 0 0 475757 0 4034624 4431426
furaneol glucopyranoside 0 0 0 239526 0 0 2159002 1188568 2344784 0 0 0 0 0 0 0 0 0 0 0 0 0
Cys/Lys/Lys/Gln/Arg 0 0 0 0 0 0 0 0 0 3721675 4509085 453849 959099 381606 0 1459826 0 216537 289494 276759 0 0
Asp/Thr/Asp/His 0 0 0 0 0 0 0 0 0 3494496 3577617 0 0 0 0 0 0 0 0 0 4041402 4318526
PG(16:0/18:2) 0 0 0 391984 2560032 1725857 1924850 1524877 1845361 0 0 894445 1898158 1715808 4712669 4172045 3097025 1579180 1783205 1769650 0 0
PA(30:3) 0 0 0 2906959 2290825 2263427 1367651 1812292 1486511 3088667 2831021 3770803 3819403 3908392 4447657 3397693 4385864 2293401 2139388 2131855 2505186 2341667
Ala/Glu/Glu/His/Arg 0 0 0 1544041 1112672 1187219 1958663 1504256 1519202 0 0 0 0 0 0 0 0 530983 372528 470428 0 0
1-carboxymethylpyridinium 0 0 0 0 0 0 0 174170 161400 3494447 3941268 355467 0 0 0 0 0 153291 0 219825 3867876 3842554
N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]- (S)-alanine 0 0 0 0 0 0 0 0 0 1019521 1081393 0 0 0 0 0 0 0 0 0 3444937 3675718
Glyceric acid 0 0 0 528866 623059 796617 1870728 1492720 1669197 987569 983057 960570 866133 974306 686781 813038 918810 1115912 1024555 963381 1155477 1186854
PGP(a-13:0/i-22:0) 0 0 0 0 998521 874854 1318097 1267289 1392778 0 0 0 0 0 0 0 0 379565 467507 357265 0 0
pyrithiamine phosphate 0 0 0 655980 280620 0 1437190 1025465 1911446 0 0 0 0 0 0 0 0 0 0 0 0 0
Malonic semialdehyde 0 493278 603282 1047385 1199926 1424161 1468879 1249443 1277652 393241 643513 576036 581285 662361 407649 518375 549612 766331 970155 905957 670789 606017
FMPP 0 0 0 0 0 0 0 0 0 0 0 0 206569 259345 142333 214012 170879 150693 158749 162524 0 0
hydroxypyridine N-oxide 0 0 173166 1125318 1231346 1459725 1269229 1228264 1065744 49083 86754 60985 64841 65618 86923 79325 69006 632384 673591 668505 67206 69294
Deoxyuridine 0 0 0 0 0 0 0 0 0 664659 770938 0 0 0 0 0 0 0 0 112663 814070 978123
4'-methoxycyclopenine 0 0 0 0 0 0 0 0 0 1307971 1600284 1874394 1891850 1828373 1651185 1924153 1654402 0 0 0 2496645 2458517
casuarine 0 0 0 1263367 1456870 1612709 1214296 1226932 1134251 0 0 0 0 0 0 0 0 679376 643829 660629 0 0
N-(1-Deoxy-1-fructosyl)proline 0 0 0 0 0 0 1050823 795501 1239030 0 0 0 0 0 0 0 0 0 0 0 0 0
(5'-(but-3-en-1-yn-1-yl)-[2,2'-bithiophen]-5-yl)methyl acetate 0 0 0 0 0 0 0 0 0 0 2079605 0 0 0 0 0 0 0 0 0 2346520 2217925
Norepinephrine sulfate 0 0 0 977108 862876 981951 1095688 975238 1054774 0 0 0 0 0 0 0 0 330846 459702 415336 0 0
Secobarbital 5748963 6207100 5405646 1341442 1155555 1152760 677081 947787 701503 1930684 1728665 1609590 1842595 1640255 1800514 1736308 1939420 1111248 1111823 993575 1645026 1634059
ADP-Mannose 0 0 0 385493 280821 350478 331275 363155 301799 0 0 316565 370598 494612 315736 413734 509645 256938 301485 341905 0 0
Ala/Ile/Ile/Val/Val 6025024 5564413 5170990 1323792 1208857 1187691 674632 930290 730498 1716104 1621697 1549643 1770647 1563705 1769420 1735016 1816179 1008454 1181725 1117709 1799907 1600499
5-Pyridoxolactone 0 0 445084 828107 637853 718265 887387 918253 927936 529378 490483 395158 400976 333185 306621 405811 409277 374391 384002 438455 548735 546689
4-Hydroxymethylphenylhydrazine 0 0 0 732758 541311 504358 663253 691696 723259 1017309 984049 779867 643671 491798 391313 468399 633098 478878 499064 496082 860205 850459
Quercetin 3'-sulfate 0 0 0 576077 584749 710616 684266 689953 629518 0 0 0 0 0 0 0 0 0 0 0 0 0
Voglibose 0 0 0 0 0 0 0 0 0 0 1089562 0 0 150596 0 0 0 0 0 0 1329508 1179287
Glyceryl lactopalmitate 0 0 0 306961 297288 456228 664577 622909 627967 0 0 0 0 0 0 0 0 169760 196722 159549 0 0
His/Met/Phe/Gly 0 0 0 0 0 0 0 0 0 0 783757 0 0 0 0 0 0 0 0 0 1052702 1071142
aureothricin 0 0 0 123180 0 0 99337 102731 96463 0 0 413151 417549 450795 852416 1027934 925268 307659 356042 324836 0 0
Gln/Leu/Lys/Tyr 0 0 0 0 0 0 0 0 0 0 227972 0 0 0 0 0 0 0 0 0 794412 757847
rCdRP 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 721449 682961
Brassicanal B 1963613 2108749 2310244 410638 381524 480251 277785 402704 334988 556254 652236 618894 551445 559168 634865 567994 533458 368585 437003 421367 632553 704465
Glutamic acid 0 0 0 34857157 40669175 45525125 96239435 36286354 67671179 27530051 78461333 409109931 524476914 522904264 175567401 364157549 342585694 163054415 186534557 184568317 78174124 77756492
Asparagine 0 0 0 1347713 972833 1143133 1919031 1314892 1160937 4803499 100188124 8993126 10517568 13043681 6838759 15937550 14477044 4351480 4748265 5134915 118524398 119821202
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name Retention Time Mass Formula Data Base for Identification
2-Hydroxyundecanoate 4.278960845 202.1564113 C11H22O3 Lipidmaps_HMDB
2-Aceto-2-hydroxybutanoic acid 11.83429003 146.0575358 C6H10O4 Lipidmaps_Metacyc_HMDB_KEGG
10-hydroxy-undecanoic acid 6.747055435 202.1564587 C11H22O3 Lipidmaps
Creatine 14.39598525 131.0695056 C4H9N3O2 Reactome_Metacyc_HMDB_KEGG
Glycerophosphocholine 13.80186622 257.10264 C8H20NO6P Metacyc_Reactome_HMDB_KEGG
Phenylalanine 9.674719069 165.0790427 C9H11NO2 Reactome_Metacyc_HMDB_KEGG
Proline 12.42044413 115.0634803 C5H9NO2 Reactome_Metacyc_HMDB_KEGG
Leucine 10.60739876 131.094718 C6H13NO2 Lipidmaps_Metacyc_Reactome_HMDB_KEGG
4-Oxoproline 10.39377421 129.0422838 C5H7NO3 Metacyc_KEGG
Phosphorylcholine 14.7695594 183.0661606 C5H15NO4P Reactome_Metacyc_HMDB_KEGG
sodium dodecyl sulfate 3.235886269 266.1545607 C12H26O4S Metacyc
Propionylcarnitine 8.955761893 217.1313987 C10H19NO4 Lipidmaps_Reactome_HMDB_KEGG
Pyridoxine 7.559839972 169.0739785 C8H11NO3 Reactome_Metacyc_HMDB_KEGG
Glutamine 15.06112101 146.0692458 C5H10N2O3 Reactome_Metacyc_HMDB_KEGG
xi-gamma-Undecalactone 3.558906405 184.1458584 C11H20O2 Lipidmaps_HMDB_KEGG
Valine 11.92265294 117.0791138 C5H11NO2 Lipidmaps_Metacyc_Reactome_HMDB_KEGG
Betaine 10.75638463 117.0791167 C5H11NO2 Reactome_Metacyc_HMDB_KEGG
Butyrylcarnitine 7.893725395 231.146951 C11H21NO4 Lipidmaps_HMDB_KEGG
Creatinine 9.321011847 113.0590525 C4H7N3O Reactome_Metacyc_HMDB_KEGG
Carnitine 12.68257133 161.105263 C7H15NO3 Reactome_Metacyc_HMDB_KEGG
Methionine 11.15351144 149.0511413 C5H11NO2S Reactome_Metacyc_HMDB_KEGG
Acetylcarnitine 10.23067328 203.1158415 C9H17NO4 Lipidmaps_Metacyc_Reactome_HMDB_KEGG
Phenolsulfonphthalein 7.115219044 354.0552483 C19H14O5S medium_KEGG
Picolinamide 7.154735413 122.0481364 C6H6N2O KEGG
Lactic acid 10.13644117 90.03143587 C3H6O3 Lipidmaps_Metacyc_Reactome_HMDB_KEGG
3''-Chloro-3''-deoxytriphasiol 3.627830949 366.1239406 C19H23ClO5 HMDB
Palmitic acid 3.32601752 256.2396312 C16H32O2 Lipidmaps_Metacyc_Reactome_HMDB_KEGG
alpha-Ketoisovaleric acid 7.10670915 116.0470456 C5H8O3 Lipidmaps_Metacyc_Reactome_HMDB_KEGG
Stearic acid 3.246804612 284.2708941 C18H36O2 Lipidmaps_Metacyc_HMDB_KEGG
Adrenochrome o-semiquinone 12.8412371 181.0740211 C9H10NO3 HMDB
Pantothenic acid 8.585185256 219.1106396 C9H17NO5 Reactome_Metacyc_HMDB_KEGG
Arginine 23.06207499 174.111739 C6H14N4O2 Reactome_Metacyc_HMDB_KEGG
1,2-dioctanoyl-1,2,6-hexanetriol 3.45713136 386.3030013 C22H42O5 Metacyc
Tryptophan 11.38716567 204.0900133 C11H12N2O2 Metacyc_Reactome_HMDB_KEGG
N2-Fructopyranosylarginine 17.07571726 336.1644234 C12H24N4O7 HMDB
Penicilloic acid 8.743831961 352.1090051 C16H20N2O5S HMDB
2-C-Methyl-D-erythritol 4-phosphate 14.96806125 216.0396945 C5H13O7P Metacyc_KEGG
Histidine 14.54871584 155.0696198 C6H9N3O2 Reactome_Metacyc_HMDB_KEGG
Fulvinervin B 9.767378047 403.1776158 C25H22O4 Lipidmaps
Lysine 21.82268853 146.1055634 C6H14N2O2 Reactome_Metacyc_HMDB_KEGG
1,8-Diazacyclotetradecane-2,9-dione 7.050813726 226.1681164 C12H22N2O2 Metacyc_KEGG
2-Methylbutyroylcarnitine 7.222680475 245.1626239 C12H23NO4 Lipidmaps_HMDB
Malic acid 16.65847421 134.0212126 C4H6O5 Reactome_Metacyc_HMDB_KEGG
5'-Methylthioadenosine 7.096168635 297.0894461 C11H15N5O3S Reactome_Metacyc_HMDB_KEGG
Threonine 14.62395469 119.0584244 C4H9NO3 Reactome_Metacyc_HMDB_KEGG
Pipecolic acid 11.90244787 129.0790822 C6H11NO2 Reactome_Metacyc_HMDB_KEGG
N-(1-Deoxy-1-fructosyl)phenylalanine 8.830106818 327.1317714 C15H21NO7 HMDB
Dihydrozeatin riboside monophosphate 7.326868576 455.1186244 C15H24N5O8P KEGG
1-Nitrohexane 10.79952876 131.0942772 C6H14NO2 HMDB
formylaminopyrimidine 7.119279989 166.0855816 C7H10N4O Metacyc
tyrosinal 9.671934616 165.078622 C9H12NO2 Metacyc
2-Aminoheptanoate 12.69184359 145.1103984 C7H15NO2 Lipidmaps_HMDB
5-Dehydro-4-deoxy-D-glucarate 18.90055817 192.0265976 C6H8O7 Metacyc_KEGG
aminocaproamide 15.32506341 130.1107074 C6H14N2O Metacyc
Oleoylcarnitine 3.693163067 425.3506621 C25H47NO4 HMDB
Phenyllactic acid 7.084584743 166.0626281 C9H10O3 Metacyc_HMDB_KEGG
9'-Carboxy-alpha-chromanol 3.147540423 390.2768877 C24H38O4 HMDB
Hydroxyphenyllactic acid 9.450041504 182.0575188 C9H10O4 Metacyc_HMDB_KEGG
4-methylmorpholine N-oxide 12.13419421 117.0786776 C5H12NO2 Metacyc
Tyrosine 12.83627084 181.073526 C9H11NO3 Reactome_Metacyc_HMDB_KEGG
Taurine 15.7475191 125.0143279 C2H7NO3S Reactome_Metacyc_HMDB_KEGG
N-Acetyl-L-aspartic acid 15.01958337 175.0477343 C6H9NO5 Metacyc_Reactome_HMDB_KEGG
Phenylacetylglycine 7.100746649 193.074022 C10H11NO3 Metacyc_HMDB_KEGG
5-Hydroxypentanoic acid 7.103630397 118.0627085 C5H10O3 Lipidmaps_Metacyc_HMDB_KEGG
Thiomorpholine 3-carboxylate 12.99731298 147.0354623 C5H9NO2S Metacyc_HMDB_KEGG
4-Imidazolone-5-propionic acid 11.54371611 156.0536416 C6H8N2O3 Reactome_Metacyc_HMDB_KEGG
Palmitoylcarnitine 3.911994158 399.3348438 C23H45NO4 Lipidmaps_Metacyc_Reactome_HMDB_KEGG
erucamide 3.247200406 337.3343953 C22H43NO Metacyc
Piperidine 10.41285703 85.08922569 C5H11N Metacyc_HMDB_KEGG
2-Hydroxy-4-(methylthio)butanoic acid 7.108502625 150.0347386 C5H10O3S Lipidmaps_Metacyc_HMDB
dodecyltrimethylammonium 8.499931925 227.2612805 C15H34N Metacyc
Dihydrothymine 14.51054144 128.0586941 C5H8N2O2 Reactome_Metacyc_HMDB_KEGG
1-Methylhistidine 12.00943079 169.0851987 C7H11N3O2 Metacyc_HMDB_KEGG
Hippuric acid 7.103551403 179.0578263 C9H9NO3 Reactome_Metacyc_HMDB_KEGG
PC(18:1/18:1) 3.356916664 785.5920977 C44H84NO8P Lipidmaps_Metacyc_HMDB_KEGG
Bis-D-fructose 2',1:2,1'-dianhydride 13.52392835 346.0868143 C12H20O10 Metacyc_KEGG
N-(1-Deoxy-1-fructosyl)valine 10.92343268 279.1317756 C11H21NO7 HMDB
Methyl5-(but-3-en-1-yl)amino-1,3,4-oxadiazole-2-carboxylate 8.731293771 197.0801862 C8H11N3O3 KEGG
N6,N6,N6-Trimethyl-L-lysine 20.71111433 188.1525799 C9H20N2O2 Reactome_Metacyc_HMDB_KEGG
PC(12:0/20:1) 3.297109549 731.5450676 C40H78NO8P Lipidmaps_HMDB_KEGG
Mannitol 13.95819757 204.0610888 C6H14O6 Metacyc_HMDB_KEGG
PC(14:0/20:2) 3.283296676 757.5607851 C42H80NO8P Lipidmaps_Metacyc_HMDB_KEGG
Arg-OEt 20.5412189 202.1431066 C8H18N4O2 KEGG
Lysyl-Valine 21.08725731 245.1738912 C11H23N3O3 HMDB_Peptides
Glu/Met/Phe 11.3548578 442.1888178 C19H27N3O6S Peptides
Nalpha-Methylhistidine 12.8168795 169.0852266 C7H11N3O2 KEGG
Adenosine 8.401773798 267.0967263 C10H13N5O4 Reactome_Metacyc_HMDB_KEGG
myo-Inositol 17.2701666 180.0629967 C6H12O6 Metacyc_Reactome_HMDB_KEGG
Aspartic acid 15.41310314 133.0371908 C4H7NO4 Metacyc_Reactome_HMDB_KEGG
Ornithine 21.11633334 132.0900177 C5H12N2O2 Lipidmaps_Metacyc_Reactome_HMDB_KEGG
Guanidoacetic acid 15.77916001 117.0539909 C3H7N3O2 Reactome_Metacyc_HMDB_KEGG
N-hydroxyisoleucine 11.74021573 147.08961 C6H13NO3 Metacyc
Citrulline 15.74026138 175.0958501 C6H13N3O3 Reactome_Metacyc_HMDB_KEGG
3-Indoleglycolaldehyde 3.872291914 175.0633016 C10H9NO2 Metacyc_KEGG
Indolelactic acid 8.157090977 205.0734428 C11H11NO3 Reactome_Metacyc_HMDB_KEGG
N-Acetylaspartylglutamic acid 17.19520506 304.0906463 C11H16N2O8 Reactome_HMDB_KEGG
Oxoglutaric acid 16.37010951 146.0212043 C5H6O5 Reactome_Metacyc_HMDB_KEGG
3b,12a-Dihydroxy-5a-cholanoic acid 4.060460542 409.3190111 C24H40O4 Lipidmaps_Metacyc_Reactome_HMDB_KEGG
DL-2-Aminooctanoic acid 12.63137765 159.1261176 C8H17NO2 Lipidmaps_Metacyc_HMDB
Cys/Met/Phe/His 13.84178338 536.1883493 C23H32N6O5S2 Peptides
Myristic acid 3.382174149 228.2084743 C14H28O2 Lipidmaps_Metacyc_Reactome_HMDB_KEGG
Serine 15.87182821 105.0427602 C3H7NO3 Lipidmaps_Metacyc_Reactome_HMDB_KEGG
N-Acetylneuraminate 16.35840159 309.1059441 C11H19NO9 Metacyc_HMDB_KEGG
5-Sulfoxymethylfurfural 7.284512716 205.9880412 C6H6O6S HMDB
CAPS 8.574380871 221.1081447 C9H19NO3S 0
FA methyl(8:0) 3.710087477 158.1302943 C9H18O2 Lipidmaps_Metacyc
Alanine 14.71463383 89.04785074 C3H7NO2 Metacyc_Reactome_HMDB_KEGG
Heptaethylene glycol 4.304025459 343.2204361 C14H30O8 HMDB
Octaethylene glycol 4.212858346 387.246605 C16H34O9 HMDB
Cystine 16.3815649 240.023829 C6H12N2O4S2 Metacyc_Reactome_medium_HMDB_KEGG
Octadecyl fumarate 3.262378479 368.292535 C22H40O4 Lipidmaps_HMDB
PC(16:0/22:5) 3.235439519 807.5762146 C46H82NO8P Lipidmaps_Metacyc_HMDB_KEGG
Hypoxanthine 9.927632258 136.03861 C5H4N4O Reactome_Metacyc_HMDB_KEGG
4-Hydroxy tolbutamide 7.095651136 286.0980809 C12H18N2O4S Reactome_HMDB
20-hydroxy-fusarin 3.528633372 403.1992314 C22H29NO6 Metacyc
trans-Hexadec-2-enoyl carnitine 3.865081935 397.3190744 C23H43NO4 Lipidmaps_HMDB
psicoselysine 16.91351971 308.1583552 C12H24N2O7 Metacyc
phenyl sulfoxide 17.25199407 202.0454909 C12H10OS Metacyc
Xanthoplanine 10.75569015 355.1774522 C21H26NO4 HMDB
glucose 14.40087026 180.0630493 C6H12O6 Metacyc_HMDB_KEGG
O-Acetylserine 10.95485402 147.0528342 C5H9NO4 Reactome_Metacyc_HMDB_KEGG
4-Guanidinobutanoic acid 14.74634431 145.0852733 C5H11N3O2 Metacyc_HMDB_KEGG
PC(16:0/22:4) 3.275520942 809.5920183 C46H84NO8P Lipidmaps_Metacyc_HMDB_KEGG
Glu/Met/Met/Tyr 7.097808293 572.1974849 C24H36N4O8S2 Peptides
6,11-dihydroxy-3-(hydroxymethyl)-7-(3,4,5-trihydroxyphenyl)-2,8-dioxatricyclo[7.3.1.0,]trideca-1,3,5(13),6,9,11-hexaen-2-ylium 7.116094753 356.052147 C18H13O8 HMDB
stipitatonate 18.77348497 229.9829471 C9H3O6 Metacyc_KEGG
PE(15:0/20:2) 3.250589772 729.5297551 C40H76NO8P Lipidmaps_HMDB_KEGG
N-Undecylbenzenesulfonic acid 3.211651385 312.1753175 C17H28O3S HMDB
PC(14:1/22:2) 3.267344767 783.576238 C44H82NO8P Lipidmaps_Metacyc_HMDB_KEGG
NAD 13.74737572 663.1089641 C21H28N7O14P2 Reactome_Metacyc_HMDB_KEGG
Pentadecanoylcarnitine 3.14178522 385.3192291 C22H43NO4 HMDB
norcisapride 8.236351075 335.1017628 C14H20ClN3O3 HMDB
LysoPC(18:1) 3.792150494 521.3486528 C26H52NO7P Lipidmaps_Metacyc_HMDB_KEGG
Ne,Ne dimethyllysine 20.35975237 174.1369457 C8H18N2O2 HMDB_KEGG
2-oxohexa-4,5-cyclopropyl-5-enoate 7.333298042 126.0317856 C6H6O3 Metacyc
N-(1-Deoxy-1-fructosyl)tyrosine 12.73217044 343.1264987 C15H21NO8 HMDB
Ile/Thr/Ser/Ser 9.346748034 406.2061948 C16H30N4O8 Peptides
Argenonic acid 3.542794177 514.421962 C29H56O4 Lipidmaps
Dodecanoic acid 3.463230851 200.1772116 C12H24O2 Lipidmaps_Metacyc_Reactome_HMDB_KEGG
octadecenoic acid 3.2619292 282.2553389 C18H34O2 Lipidmaps_HMDB
eicoseneoylcarnitine 3.585953036 453.3819523 C27H51NO4 Lipidmaps
PS(22:5/22:5) 2.997079997 883.5354077 C50H78NO10P HMDB
Indoleacetaldehyde 5.420926739 159.0685614 C10H9NO Metacyc_HMDB_KEGG
Succinic acid 15.74360317 118.0263363 C4H6O4 Lipidmaps_Metacyc_Reactome_HMDB_KEGG
Ala/Leu/Arg/Arg 27.48684565 514.3351954 C21H42N10O5 Peptides
hydroxy-N-acetyl-(L)-arginine 12.61331913 232.1171607 C8H16N4O4 Metacyc
2-Diethylaminoethanol 15.3071124 117.1155255 C6H15NO HMDB
PC(16:0/22:6) 3.211304256 805.5606338 C46H80NO8P Lipidmaps_Metacyc_HMDB_KEGG
PC(14:0/22:4) 3.244068109 781.5605625 C44H80NO8P Lipidmaps_Metacyc_HMDB_KEGG
indole-3-acetyl-isoleucine 3.636291665 288.1468731 C16H20N2O3 Metacyc
2-Hydroxy-3-(4-hydroxyphenyl)propenoic acid 8.385433907 180.0418761 C9H8O4 Metacyc_HMDB_KEGG
Theanine 12.9854548 174.1005434 C7H14N2O3 Metacyc_HMDB_KEGG
Phytuberin 3.464732501 294.1827039 C17H26O4 HMDB_KEGG
2-Hydroxycaproic acid 7.070613451 132.0783248 C6H12O3 Lipidmaps_HMDB
Oxidized glutathione 17.35878836 306.0759894 C20H32N6O12S2 Reactome_Metacyc_HMDB_KEGG
2-Dodecylbenzenesulfonic acid 3.161508557 326.1908344 C18H30O3S HMDB
Allysine 9.021840871 145.073992 C6H11NO3 Reactome_Metacyc_HMDB_KEGG
Capric acid 3.596974163 172.1459753 C10H20O2 Lipidmaps_Metacyc_Reactome_HMDB_KEGG
Muramic acid 13.52307109 251.1004155 C9H17NO7 Metacyc_HMDB_KEGG
N-Acetyl-D-mannosaminolactone 10.35212314 219.0738866 C8H13NO6 Metacyc_KEGG
PE(16:0/16:0(9Cp)) 3.264510228 703.5136244 C38H74NO8P Lipidmaps_HMDB_KEGG
Pyruvic acid 8.722157949 88.01578491 C3H4O3 Lipidmaps_Metacyc_Reactome_HMDB_KEGG
PC(18:1/22:6) 3.194739229 831.5769873 C48H82NO8P Lipidmaps_HMDB_KEGG
Fructosamine 13.55125001 179.0794262 C6H13NO5 HMDB
N-Acetyl-beta-alanine 14.28775001 131.0579631 C5H9NO3 Metacyc_HMDB_KEGG
Pimelic acid 7.077614568 160.0731304 C7H12O4 Lipidmaps_Metacyc_HMDB_KEGG
N1,N8-Diacetylspermidine 14.96245244 229.1789371 C11H23N3O2 Metacyc_HMDB
N(6)-Methyllysine 21.33944284 160.1212705 C7H16N2O2 Metacyc_HMDB_KEGG
PA(35:6) 3.019796095 678.427229 C38H63O8P Lipidmaps
Glutathione 27.08042506 307.0837745 C10H17N3O6S Reactome_Metacyc_HMDB_KEGG
N3-hydroxyethylcytosine 14.51896763 155.0691884 C6H10N3O2 Metacyc
2-trans,6-trans-Farnesal 3.460189578 220.1821894 C15H24O Lipidmaps_Metacyc_HMDB_KEGG
Pyridoxal 7.945792135 167.058297 C8H9NO3 Reactome_Metacyc_HMDB_KEGG
N-Acetyl-L-glutamate 5-semialdehyde 7.127906218 173.0689091 C7H11NO4 Metacyc_HMDB_KEGG
Galactose 13.5749462 180.0630079 C6H12O6 Metacyc_HMDB_KEGG
5-guanidino-3-methyl-2-oxo-pentanoate 13.40604106 187.0957106 C7H13N3O3 Metacyc
Dimethylglycine 11.7955984 103.0635125 C4H9NO2 Reactome_Metacyc_HMDB_KEGG
3-(Cystein-S-yl)acetaminophen 7.652682638 270.0673267 C11H14N2O4S HMDB
N-Acetylglutamic acid 14.44547577 189.0633426 C7H11NO5 Reactome_Metacyc_HMDB_KEGG
Arbutin 8.934136672 289.1160515 C12H16O7 Metacyc_KEGG
2-methylaminoacrylate 14.73872003 101.0478916 C4H6NO2 Metacyc
2-Hydroxyglutaric acid 15.75216405 148.0368306 C5H8O5 Lipidmaps_Metacyc_Reactome_HMDB_KEGG
benzodiazepinedione 12.93229323 327.0986664 C18H15N3O2 Metacyc
PG(22:6/22:6) 2.99679601 866.5074347 C50H75O10P Lipidmaps_HMDB
Indoxyl 7.736745685 133.0527594 C8H7NO Metacyc_HMDB_KEGG
Glycerophosphoglycerol 13.17329006 246.0499378 C6H15O8P Metacyc_KEGG
1-(1,2,3,4,5-Pentahydroxypent-1-yl)-1,2,3,4-tetrahydro-beta-carboline-3-carboxylate 10.93569065 366.1423498 C17H22N2O7 Metacyc_HMDB
Linoelaidyl carnitine 3.764024237 423.3346406 C25H45NO4 Lipidmaps_HMDB
Desmosflavone 7.055773817 296.1041626 C18H16O4 Lipidmaps_HMDB_KEGG
UDP-2-acetamido-3-acetamidino-2,3-dideoxy--D-mannuronate 7.333868069 661.1056649 C19H27N5O17P2 Metacyc
3,4-Dimethyl-5-pentyl-2-furanundecanoic acid 3.15491397 350.2819505 C22H38O3 Lipidmaps_HMDB
N-Desmethylaminopyrine 11.39538467 217.1209035 C12H15N3O HMDB
Slaframine 9.065047874 240.1473195 C12H20N2O3 KEGG
Undecanoic acid 3.515979163 186.1615041 C11H22O2 Lipidmaps_HMDB
5-Methylcytosine 9.131463167 125.0589913 C5H7N3O Reactome_Metacyc_HMDB_KEGG
Citric acid 20.08283747 192.0266328 C6H8O7 Reactome_Metacyc_HMDB_KEGG
Met/Cys/Pro 9.00081081 349.1136204 C13H23N3O4S2 Peptides
Isoleucylproline 9.230153344 228.1474015 C11H20N2O3 HMDB_Peptides
2-O-Methylcytosine 7.29478747 125.0590434 C5H7N3O HMDB
Ergothioneine 14.70565438 229.0886025 C9H15N3O2S Reactome_HMDB_KEGG
N-acetyl-L-2-aminoadipate(2-) 11.4471995 203.0795438 C8H13NO5 Metacyc_HMDB_KEGG
Montalicin A 3.035499483 569.4658543 C33H60O6 Lipidmaps
PC(MonoMe(11,3)/MonoMe(11,3)) 3.002416034 837.5504581 C46H81NO10P HMDB
N-Desmethylzopiclone 8.732777681 374.0900728 C16H15ClN6O3 HMDB
3-Aminobenzenesulfonate 8.468617346 190.0412885 C6H7NO3S KEGG
Tetracosahexaenoic acid 4.074631529 356.2716532 C24H36O2 Lipidmaps_Metacyc_HMDB
Glycerol 3-phosphate 13.84512806 172.0132781 C3H9O6P Reactome_Metacyc_HMDB_KEGG
Cys/Met/Met/Met/Trp 3.813488476 700.2214984 C29H44N6O6S4 Peptides
1,6,8-trimethylallantoate 23.04029529 218.1014782 C7H13N4O4 Metacyc
FA (13:2) tridecadienoic acid 3.710076262 227.1884908 C13H22O2 Lipidmaps
2,5,6-Trihydroxy-5,6-dihydroquinoline 8.445387777 179.0578652 C9H9NO3 Metacyc_KEGG
Aminoadipic acid 15.20303542 161.0689346 C6H11NO4 Lipidmaps_Metacyc_Reactome_HMDB_KEGG
Methylimidazoleacetic acid 12.53592616 157.0853147 C6H8N2O2 HMDB_KEGG
3-Ethylmalate 14.60568194 162.0525234 C6H10O5 Metacyc_KEGG
FA (18:2) 3.284199187 280.2396604 C18H32O2 Lipidmaps
Cytidine 11.81551364 243.0856952 C9H13N3O5 Reactome_Metacyc_HMDB_KEGG
Tiglylcarnitine 7.415704273 243.1470559 C12H21NO4 Lipidmaps_HMDB
Glutarylcarnitine 12.40046177 275.1369651 C12H21NO6 Lipidmaps_HMDB
Chloropyramine 3.543776263 289.1347177 C16H20ClN3 HMDB
Ala/Phe/Lys/Arg/Arg 3.028389165 676.4114277 C30H52N12O6 Peptides
N,N-dihydroxyhomomethionine 7.911130524 195.0566895 C6H12NO4S Metacyc
Heptadecanoic acid 3.271379611 270.2552936 C17H34O2 Lipidmaps_Metacyc_HMDB
Ala/Met/Thr/Asp 9.649399143 482.1670017 C16H28N4O8S Peptides
Uridine diphosphate glucose 16.72360586 566.0535918 C15H24N2O17P2 Metacyc_Reactome_HMDB_KEGG
Phlorin 7.603304591 288.0845072 C12H16O8 HMDB
HETE di-endoperoxide 3.174684761 402.22532 C20H34O8 Lipidmaps
ascr#24 3.396561598 374.2659085 C20H38O6 Lipidmaps
potassium dihydrogen phosphate 17.24727789 135.9324719 H2KO4P Metacyc
Glutarylglycine 9.691192627 189.0637342 C7H11NO5 HMDB
Ala/Thr/Ser/Tyr 9.226063232 440.1907238 C19H28N4O8 Peptides
Ala/Met/Pro/Tyr 7.956860962 480.2042808 C22H32N4O6S Peptides
Triethanolamine 9.093736649 149.1052383 C6H15NO3 Metacyc_HMDB
Caprylic acid 3.907744993 144.1147088 C8H16O2 Lipidmaps_Metacyc_Reactome_HMDB_KEGG
1-Pyrroline-5-carboxylic acid 15.88918657 113.0473697 C5H7NO2 Reactome_Metacyc_HMDB_KEGG
Dopamine quinone 15.31385964 151.0634533 C8H9NO2 Metacyc_HMDB
Neryl formate 3.650137108 182.1303479 C11H18O2 Lipidmaps_HMDB_KEGG
Imidazoleacetic acid riboside 13.23121781 258.0850665 C10H14N2O6 HMDB_KEGG
FA methyl(14:0) 3.347543335 242.2242173 C15H30O2 Lipidmaps_Metacyc_KEGG
PI(16:0/22:4) 3.061334804 886.5544981 C47H83O13P Lipidmaps_HMDB_KEGG
PG(18:1/22:6) 3.0024314 820.523205 C46H77O10P Lipidmaps_HMDB
2-Methylacetophenone 3.135650011 422.2327049 C20H38O7S Lipidmaps_HMDB_KEGG
Arachidonic acid 3.281464965 304.2397857 C20H32O2 Lipidmaps_Metacyc_Reactome_HMDB_KEGG
N-hydroxy-L-pipecolate 12.70402036 145.0740228 C6H10NO3 Metacyc
CHAPS 7.816233797 614.3960024 C32H58N2O7S Metacyc_KEGG
Phe/Phe/Ile/Met/Pro 3.086838871 653.324722 C34H47N5O6S Peptides
1,2-dioctanoyl-1-amino-2,3-propanediol 4.204754398 343.272012 C19H37NO4 Metacyc
Uracil 8.36096908 112.0269825 C4H4N2O2 Reactome_Metacyc_HMDB_KEGG
PS(18:0/18:0) 3.01947403 791.5663567 C42H82NO10P Lipidmaps_HMDB
N-lactoyl-Tryptophan 7.126369147 276.1109895 C14H16N2O4 HMDB
3,4-dichloro-tridecanoic acid 13.76691207 282.1148584 C13H24Cl2O2 Lipidmaps
3,5-dibromocatechol 16.03029633 265.8584124 C6H4Br2O2 Metacyc
hydrogen acetylphosphonate 13.84248388 123.9926815 C2H4O4P Metacyc
1-Isothiocyanato-7-(methylsulfinyl)heptane 8.329742788 219.0749851 C9H17NOS2 HMDB
Palmitoleic acid 3.334053842 254.2242257 C16H30O2 Lipidmaps_Metacyc_Reactome_HMDB_KEGG
Adenosine triphosphate 16.83604195 506.9943515 C10H16N5O13P3 Reactome_Metacyc_HMDB_KEGG
Maximaisoflavone B 10.53080495 367.141169 C21H18O5 Lipidmaps
5,7-Dihydroxyflavone 7-benzoate 15.0504403 358.0839933 C22H14O5 Lipidmaps
trans-2-Tetradecenoylcarnitine 3.962602743 369.2881471 C21H39NO4 HMDB
2,2,4,4,-Tetramethyl-6-(1-oxopropyl)-1,3,5-cyclohexanetrione 3.674879564 238.1204732 C13H18O4 HMDB
Adenine 8.942049549 135.0546224 C5H5N5 Reactome_Metacyc_HMDB_KEGG
3-Dehydroquinate 11.35446382 190.0472355 C7H10O6 Reactome_Metacyc_HMDB_KEGG
alpha-Irone 3.547197914 206.1665084 C14H22O HMDB_KEGG
Uridine diphosphate glucuronic acid 19.68507049 580.0328059 C15H22N2O18P2 Reactome_Metacyc_HMDB_KEGG
2-Hydroxy-2,4-pentadienoate 14.45636786 114.0314672 C5H6O3 Metacyc_KEGG
N6-Acetyl-L-lysine 12.18653942 188.1162639 C8H16N2O3 Metacyc_HMDB_KEGG
Ribitol 5-phosphate 17.27354028 278.0396385 C5H13O8P Metacyc_KEGG
Fasoracetam 8.422598572 196.1213517 C10H16N2O2 KEGG
Lys/Lys/Lys/Met/Tyr 3.611557562 696.401015 C32H56N8O7S Peptides
a phenothiazine 12.43674032 199.0452051 C12H9NS Metacyc
trans-Dodec-2-enoic acid 3.500859618 198.1616301 C12H22O2 Lipidmaps_HMDB
N-Acetylvanilalanine 8.099926288 253.0949667 C12H15NO5 HMDB
Homo-L-arginine 23.51190488 188.1274092 C7H16N4O2 Reactome_Metacyc_HMDB_KEGG
tunicamine 14.25796231 311.1207151 C11H22NO9 Metacyc
N2-gamma-Glutamylglutamine 15.26498179 275.1116994 C10H17N3O6 HMDB_KEGG
7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone 10.86192859 342.1821729 C21H26O4 HMDB
PS(39:4) 3.042838106 825.551564 C45H80NO10P Lipidmaps
N6-Acetyl-N6-hydroxy-L-lysine 10.12375958 204.111074 C8H16N2O4 Metacyc_KEGG
O-Phosphoethanolamine 15.92103188 141.0193011 C2H8NO4P Reactome_Metacyc_HMDB_KEGG
3-Hydroxy-N6,N6,N6-trimethyl-L-lysine 19.17718584 204.1475484 C9H21N2O3 Reactome_Metacyc_HMDB_KEGG
Koryoginsenoside R1 2.996265169 868.519761 C46H76O15 HMDB
glutamyl-L-alaninol 12.77725308 204.1111973 C8H16N2O4 Metacyc
PS(37:1) 3.050147219 803.565721 C43H82NO10P Lipidmaps
Hydroxybutyrylcarnitine 10.54875316 247.1420857 C11H21NO5 Lipidmaps_HMDB
Uridine triphosphate 18.77808337 483.9672756 C9H15N2O15P3 Reactome_Metacyc_HMDB_KEGG
Ala/Asp/Asp/Asp/Glu 4.916699982 563.1717785 C20H29N5O14 Peptides
3,4-Dehydrothiomorpholine-3-carboxylate 7.58372431 145.0198748 C5H7NO2S Metacyc_KEGG
Phenol sulphate 5.309787656 173.9981915 C6H6O4S Reactome_Metacyc_HMDB_KEGG
4-Hydroxyglutamate semialdehyde 17.15499425 147.0532859 C5H9NO4 Reactome_Metacyc_HMDB_KEGG
Cystathionine 16.95922467 222.0675459 C7H14N2O4S Metacyc_Reactome_HMDB_KEGG
Indolepyruvate 7.353284103 203.0579107 C11H9NO3 Reactome_Metacyc_HMDB_KEGG
Imidazoleacetic acid 11.71763189 126.0430404 C5H6N2O2 Metacyc_HMDB_KEGG
GDP-3,6-dideoxy-D-galactose 12.69221678 573.0869781 C16H25N5O14P2 Metacyc_KEGG
4-Hydroxybutyric acid 8.369294712 104.0470608 C4H8O3 Lipidmaps_Metacyc_Reactome_HMDB_KEGG
benzenamine sulfate 9.430128753 173.0147801 C6H6NO3S Metacyc
triethylene glycol 3.812370402 150.0893311 C6H14O4 Metacyc
PI(16:0/20:2) 3.054793588 862.5546291 C45H83O13P Lipidmaps_Metacyc_HMDB_KEGG
Trifluoroacetic acid 14.61638028 113.9926641 C2HF3O2 HMDB
N-(2-hydroxyundecanoyl)-4,8-sphingadienine 3.523007549 481.4131975 C29H55NO4 Metacyc
Targinine 21.68201428 188.1274131 C7H16N4O2 Reactome_Metacyc_HMDB_KEGG
Ala/Cys/His/Asn/Gln 8.652001415 571.2186399 C21H33N9O8S Peptides
metoprine 9.67577192 268.0279081 C11H10Cl2N4 Metacyc_KEGG
4-({2-[(3-{2-[2-(acetyloxy)propan-2-yl]-7-oxo-2H,3H,7H-furo[3,2-g]chromen-6-yl}-1-hydroxy-3-methylbutan-2-yl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)-2-aminobutanoic acid 8.93506457 679.2397024 C31H41N3O12S HMDB
PS(41:6) 3.034194038 849.5513812 C47H80NO10P Lipidmaps
Methyl cinnamate 3.730180422 162.0681438 C10H10O2 Metacyc_HMDB_KEGG
Cyclovariegatin 12.56676658 354.0368837 C18H10O8 HMDB
Phe/Ile/Met/Arg/Val 3.845030987 664.3742192 C31H52N8O6S Peptides
Ala/Cys/Ser/Thr/Thr 11.57606659 481.1847293 C17H31N5O9S Peptides
Pseudouridine 11.85724388 266.0514298 C9H12N2O6 Reactome_Metacyc_HMDB_KEGG
3-Oxooctadecanoic acid 3.371353803 298.2503026 C18H34O3 Lipidmaps_HMDB
(2R,4S)-2,4-Diaminopentanoate 23.03578827 132.0895863 C5H12N2O2 Metacyc_KEGG
Aspartyl-L-proline 15.96311887 230.0903527 C9H14N2O5 HMDB_Peptides
Acetylcarnosine 14.31501039 285.1438064 C11H16N4O4 HMDB
Tridecanoic acid 3.423654588 214.1928525 C13H26O2 Lipidmaps_Metacyc_HMDB_KEGG
Allantoin 14.53762469 158.0435881 C4H6N4O3 Metacyc_HMDB_KEGG
3-(methylsulfanyl)acryloate 11.65713181 118.0089875 C4H5O2S Metacyc
PS(18:0/18:2) 3.039664097 787.5350311 C42H78NO10P Lipidmaps_Metacyc_HMDB
Cytosine 11.39937678 111.0433841 C4H5N3O Reactome_Metacyc_HMDB_KEGG
2-(Hydroxymethyl)-3-(acetamidomethylene)succinate 20.23195511 217.0580938 C8H11NO6 Metacyc_KEGG
Gallagic acid 16.75710778 604.0113026 C28H12O16 HMDB
4-Nitroaniline 7.599432933 138.043009 C6H6N2O2 Metacyc_KEGG
N2,N2-Dimethylguanosine 8.028132337 311.1228871 C12H17N5O5 HMDB
Ile/Lys/Pro 20.15170566 356.2423032 C17H32N4O4 Peptides
PG(16:0/18:1) 3.028012828 748.5232973 C40H77O10P Lipidmaps_Metacyc_HMDB_KEGG
Glu/Ile/Pro/Pro/Tyr 3.117830973 617.3054001 C30H43N5O9 Peptides
Cysteine-S-sulfate 18.74553697 200.9761909 C3H7NO5S2 Metacyc_HMDB_KEGG
3,3'-Thiobispropanoic acid 7.771898571 178.0295852 C6H10O4S Metacyc_HMDB
biolumazine 8.144029817 240.0859005 C9H12N4O4 Metacyc
2-Amino-5-(methylthio)pentanoic acid 16.25657535 163.0667512 C6H13NO2S Metacyc_HMDB_KEGG
6,9,12,15,18,21-Tetracosahexaynoic acid 3.428761916 344.1777368 C24H24O2 Lipidmaps
8-Oxocoformycin 7.958630037 282.0963997 C11H14N4O5 Metacyc_KEGG
malyl alpha-D-glucosaminide 16.51500741 295.0898747 C10H17NO9 Lipidmaps
Arabitol 12.87033433 152.0680539 C5H12O5 Metacyc_HMDB_KEGG
5-Acetamidovalerate 12.27998467 159.0895214 C7H13NO3 Metacyc_HMDB_KEGG
N-acetyl -D- glucosaminitol 11.49711072 223.1056744 C8H17NO6 Metacyc
sn-glycero-3-Phosphoethanolamine 15.41466238 215.0554858 C5H14NO6P Reactome_Metacyc_HMDB_KEGG
Viscutin 1 13.55056712 526.1486167 C27H26O11 Lipidmaps
N-a-Acetyl-L-arginine 14.23607962 216.1222951 C8H16N4O3 Metacyc_HMDB
N-(2-hydroxytridecanoyl)-4,8-sphingadienine 3.470796288 509.4449816 C31H59NO4 Metacyc
2,3-Diaminosalicylic acid 8.032557072 168.0538179 C7H8N2O3 HMDB
Phosphohydroxypyruvic acid 18.75098314 229.9823486 C3H5O7P Reactome_Metacyc_HMDB_KEGG
Carnosine 15.25640421 226.106672 C9H14N4O3 Reactome_Metacyc_HMDB_KEGG
N-(2-hydroxypentadecanoyl)-phytosphingosine 3.153008718 557.5018134 C33H67NO5 Metacyc
Uridine diphosphate-N-acetylglucosamine 15.24774466 607.0806995 C17H27N3O17P2 Lipidmaps_Metacyc_Reactome_HMDB_KEGG
12-epi-hapalindole F (isothiocyanate) 13.81649495 370.1275558 C21H23ClN2S Metacyc
sulfonic acid 12.99562208 169.0411263 C4H11NO4S HMDB
Asp/Arg/Arg/Thr/Tyr 3.821107156 709.3494079 C29H47N11O10 Peptides
gamma-Glutamylvaline 10.68083218 246.1210661 C10H18N2O5 HMDB
PI(18:1/20:4) 3.054192949 884.5393106 C47H81O13P Lipidmaps_HMDB_KEGG
Glu/Ser/Val 16.43319168 350.1804268 C13H23N3O7 Peptides
2-Methyl-4-amino-5-hydroxymethylpyrimidine diphosphate 14.37275728 299.0077742 C6H11N3O7P2 Metacyc_KEGG
Met/Phe/Gly 11.22611147 353.1410499 C16H23N3O4S Peptides
Duloxetine 19.23376326 314.1450988 C18H19NOS HMDB
Asp/Gly/His/Pro/Trp 4.290866852 632.2334794 C28H34N8O8 Peptides
Oxomemazine 16.14207386 330.1402684 C18H22N2O2S HMDB
FA oxo(16:0) 3.419472641 270.2189104 C16H30O3 Lipidmaps
Secologanate 16.93820007 374.1205741 C16H22O10 Metacyc_KEGG
Isoputreanine 15.87092904 160.1212447 C7H16N2O2 HMDB
PS(20:1/22:6) 2.992513168 861.5501135 C48H80NO10P Lipidmaps_HMDB
3-hydroxypyridine 7.755228717 112.0637168 C5H5NO Metacyc
Folic acid 17.24007832 441.1395949 C19H19N7O6 Reactome_Metacyc_HMDB_KEGG
Glucosylsphingosine 3.838716703 461.334123 C24H47NO7 Lipidmaps_Metacyc_HMDB_KEGG
N-hydroxyvaline 8.326837045 133.0740643 C5H11NO3 Metacyc
PS(16:0/18:0) 3.018827993 763.5345334 C40H78NO10P Lipidmaps_HMDB
(R) 2,3-Dihydroxy-3-methylvalerate 7.526426668 148.0732634 C6H12O4 Lipidmaps_Metacyc_HMDB_KEGG
{4-[3-(5-hydroxy-2,2-dimethyl-2H-chromen-6-yl)prop-2-enoyl]phenyl}oxidanesulfonic acid 16.34701887 402.0765644 C20H18O7S HMDB
2-{4-[-1,2-diphenylbut-1-en-1-yl]phenoxy}acetic acid 3.446068625 358.1569524 C24H22O3 HMDB
N-Acetyl-D-glucosaminate 14.64225438 237.0848352 C8H15NO7 Metacyc_KEGG
N-phosphocreatinate(2-) 15.22785346 211.035459 C4H11N3O5P HMDB
2-Heptenal 3.192431259 112.0889399 C7H12O Lipidmaps_Metacyc_HMDB
Dehydrophytosphingosine 3.327664566 315.2774091 C18H37NO3 Lipidmaps_Metacyc_HMDB
4beta-Hydroxyobovatachromene 11.26360191 370.1408554 C21H22O6 Lipidmaps
tirandamycin E 3.664183384 419.1942721 C22H29NO7 Metacyc
Arg/Thr/Pro/Pro 20.61604156 469.2641734 C20H35N7O6 Peptides
Ala/Asn/Ser 16.71062953 290.122766 C10H18N4O6 Peptides
Ethiin 10.80382397 211.051006 C5H11NO3S Metacyc_HMDB
N-Nitrosoproline 12.12903341 144.0533185 C5H8N2O3 HMDB
1-thio--D-glucose 8.778218825 196.0399773 C6H12O5S Metacyc
N-acetyl-9-O-acetylneuraminate 14.99423896 351.11711 C13H20NO10 Metacyc_KEGG
cis-Acetylacrylate 13.56483113 114.031422 C5H6O3 HMDB_KEGG
Cys/Asp/Glu/Pro/Thr 13.01379445 563.1902638 C21H33N5O11S Peptides
Lenticin 8.112739995 246.1367688 C14H18N2O2 HMDB_KEGG
Carmustine 15.93302334 213.0067104 C5H9Cl2N3O2 HMDB
Pyrogallol-2-O-glucuronide 9.763692983 302.063658 C12H14O9 HMDB
Alanyl-Serine 21.11498042 176.0798202 C6H12N2O4 Metacyc_HMDB_Peptides
3-nitro-2-pentanol 11.49567548 133.073972 C5H11NO3 Metacyc
N-Acetyldjenkolic acid 13.93284166 296.0499554 C9H16N2O5S2 HMDB
tembetarine 21.10919354 343.1775045 C20H26NO4 Metacyc
Hydroxypyruvic acid 16.46751265 104.0106888 C3H4O4 Metacyc_HMDB_KEGG
ATPA 7.299075492 228.1109066 C10H16N2O4 KEGG
deacetylcolchicine 15.0105476 357.1568096 C20H24NO5 Metacyc
furaneol glucopyranoside 16.03904165 323.1215675 C12H18O9 Metacyc
Cys/Lys/Lys/Gln/Arg 7.855500002 661.3706968 C26H51N11O7S Peptides
Asp/Thr/Asp/His 11.61922887 486.1713321 C18H26N6O10 Peptides
PG(16:0/18:2) 3.016393593 746.5081495 C40H75O10P Lipidmaps_Metacyc_HMDB
PA(30:3) 7.805638631 614.3948844 C33H59O8P Lipidmaps
Ala/Glu/Glu/His/Arg 16.08949696 640.2912388 C25H40N10O10 Peptides
1-carboxymethylpyridinium 11.16362587 137.047445 C7H8NO2 Metacyc
N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]- (S)-alanine 9.17302653 368.1040465 C16H20N2O6S KEGG
Glyceric acid 12.27347293 106.0263247 C3H6O4 Reactome_Metacyc_HMDB_KEGG
PGP(a-13:0/i-22:0) 2.999292086 844.5222694 C41H82O13P2 HMDB
pyrithiamine phosphate 16.25146342 384.1194008 C14H20N4O4P Metacyc
Malonic semialdehyde 13.62964068 88.01578103 C3H4O3 Reactome_Metacyc_HMDB_KEGG
FMPP 8.119407868 182.0608363 C7H7FN4O Metacyc
hydroxypyridine N-oxide 20.14791667 111.0317828 C5H5NO2 Metacyc
Deoxyuridine 7.847187321 228.0740965 C9H12N2O5 Reactome_Metacyc_HMDB_KEGG
4'-methoxycyclopenine 10.80565907 324.1107542 C18H16N2O4 Metacyc
casuarine 7.963531494 205.0945142 C8H16NO5 Metacyc
N-(1-Deoxy-1-fructosyl)proline 16.02846137 323.1209654 C11H19NO7 HMDB
(5'-(but-3-en-1-yn-1-yl)-[2,2'-bithiophen]-5-yl)methyl acetate 15.31005012 288.0281828 C15H12O2S2 Lipidmaps
Norepinephrine sulfate 7.668728823 249.0301429 C8H11NO6S HMDB
Secobarbital 27.43339579 238.1312097 C12H18N2O3 HMDB
ADP-Mannose 17.94553856 589.0807309 C16H25N5O15P2 Metacyc_HMDB_KEGG
Ala/Ile/Ile/Val/Val 27.43679988 513.3511837 C25H47N5O6 Peptides
5-Pyridoxolactone 8.058618969 165.0422559 C8H7NO3 Metacyc_HMDB_KEGG
4-Hydroxymethylphenylhydrazine 8.724079955 138.0789382 C7H10N2O Metacyc_KEGG
Quercetin 3'-sulfate 17.20738864 381.9999902 C15H10O10S Lipidmaps_Metacyc_HMDB_KEGG
Voglibose 14.13967997 313.137133 C10H21NO7 HMDB
Glyceryl lactopalmitate 20.53603035 450.1114292 C20H16N6O2S HMDB
His/Met/Phe/Gly 13.9218611 490.2001091 C22H30N6O5S Peptides
aureothricin 17.62434726 242.0186488 C9H10N2O2S2 Metacyc
Gln/Leu/Lys/Tyr 17.24690023 550.3114397 C26H42N6O7 Peptides
rCdRP 17.36391602 397.0765681 C12H18NO9P Metacyc
Brassicanal B 27.61085002 233.0505373 C12H11NO2S HMDB
Glutamic acid 15.14746759 147.0532444 C5H9NO4 Reactome_Metacyc_HMDB_KEGG
Asparagine 15.45695807 132.0536047 C4H8N2O3 Reactome_Metacyc_HMDB_KEGG
METABOLITES_END
#END