#METABOLOMICS WORKBENCH DovileAnderson_20220206_155151_mwtab.txt DATATRACK_ID:3066 STUDY_ID:ST002104 ANALYSIS_ID:AN003439 PROJECT_ID:PR001333
VERSION 1
CREATED_ON March 15, 2022, 8:24 am
#PROJECT
PR:PROJECT_TITLE Chemoresistant Cancer Cell Lines are Characterized by Migratory, Amino Acid
PR:PROJECT_TITLE Metabolism, Protein Catabolism and IFN1 Signalling Perturbations
PR:PROJECT_TYPE untargeted LCMS metabolomics of ovarian cell lines OVCAR5 and CaOV3 and their
PR:PROJECT_TYPE respective carboplatin resistant GO lines
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. Chemotaxis and CAM invasion assays
PR:PROJECT_SUMMARY revealed enhanced migratory and invasive potential in OVCAR5 resistant, compared
PR:PROJECT_SUMMARY to parental cells lines. Mass spectrometry analysis was used to analyse the
PR:PROJECT_SUMMARY proteome and metabolome of these cell lines and was able to separate these
PR:PROJECT_SUMMARY populations based on their molecular features. It revealed signalling and
PR:PROJECT_SUMMARY metabolic perturbations in chemoresistant cell lines. Comparison with the
PR:PROJECT_SUMMARY proteome of patient derived primary ovarian cancer cells grown in culture showed
PR:PROJECT_SUMMARY a shared dysregulation of cytokine and type 1 interferon signalling, potentially
PR:PROJECT_SUMMARY revealing a common molecular feature of chemoresistance. A comprehensive
PR:PROJECT_SUMMARY analysis of a larger patient cohort, including advanced in vitro and in vivo
PR:PROJECT_SUMMARY models, promises to help better understand the molecular mechanisms of
PR:PROJECT_SUMMARY chemoresistance and associated enhancement of migration and invasion.
PR:INSTITUTE Future Industries Institute
PR:LABORATORY Manuela Klingler-Hoffmann
PR:LAST_NAME Acland
PR:FIRST_NAME Mitchell
PR:ADDRESS X Building, Mawson Lakes South Australia 5095
PR:EMAIL mitch.acland@gmail.com
PR:PHONE 48671141
PR:PUBLICATIONS Chemoresistant Cancer Cell Lines are Characterized by Migratory, Amino Acid
PR:PUBLICATIONS Metabolism, Protein Catabolism and IFN1 Signalling Perturbations
PR:CONTRIBUTORS Mitchell Acland, Noor A. Lokman, Clifford Young, Dovile Anderson, Mark Condina,
PR:CONTRIBUTORS Chris Desire, Tannith M. Noye, Wanqi Wang, Carmela Ricciardelli, Darren J.
PR:CONTRIBUTORS Creek, Martin K. Oehler, Peter Hoffmann and Manuela Klingler-Hoffmann
#STUDY
ST:STUDY_TITLE Chemoresistant Cancer Cell Lines are Characterized by Migratory, Amino Acid
ST:STUDY_TITLE Metabolism, Protein Catabolism and IFN1 Signalling Perturbations
ST:STUDY_TYPE Biomedical research
ST:STUDY_SUMMARY Our analysis was able to separate chemoresistant cells from their parental cells
ST:STUDY_SUMMARY based on their metabolomic and proteomic features and identified altered
ST:STUDY_SUMMARY biological processes and pathways which are of further interest. Preliminary
ST:STUDY_SUMMARY investigation of patient-derived cells highlighted the need to perform broad
ST:STUDY_SUMMARY biological and molecular analyses, compre-hensive in vitro and in vivo studies,
ST:STUDY_SUMMARY using a larger patient cohort to achieve a deeper and clinically relevant
ST:STUDY_SUMMARY characterization of the molecular drivers of chemoresistance.
ST:INSTITUTE Future Industries Institute
ST:LABORATORY Manuela Klingler-Hoffmann
ST:LAST_NAME Acland
ST:FIRST_NAME Mitchell
ST:ADDRESS X Building, Mawson Lakes South Australia 5095
ST:EMAIL mitch.acland@gmail.com
ST:PHONE 0448671141
ST:NUM_GROUPS 4
ST:TOTAL_SUBJECTS 12
ST:NUM_MALES NA
ST:NUM_FEMALES NA
ST:STUDY_COMMENTS OVCAR5 and CaOV3 cell lines and their carboplatin resistant cell lines
ST:PUBLICATIONS Chemoresistant Cancer Cell Lines are Characterized by Migra-tory, Amino Acid
ST:PUBLICATIONS Metabolism, Protein Catabolism and IFN1 Signalling Perturbations
#SUBJECT
SU:SUBJECT_TYPE Cultured cells
SU:SUBJECT_SPECIES Homo sapiens
SU:GENOTYPE_STRAIN OVCAR-5 and CaOV3 cell lines
SU:GENDER Not applicable
SU:CELL_BIOSOURCE_OR_SUPPLIER CaOV3 was purchased from the American Type Culture Collection (ATCC, Manassas,
SU:CELL_BIOSOURCE_OR_SUPPLIER VA, USA). OVCAR-5 cell line obtained from Dr. Thomas Hamilton (Fox Chase Cancer
SU:CELL_BIOSOURCE_OR_SUPPLIER Centre, Philadelphia, PA).
#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 - Blank_1 conditions:Extraction blank RAW_FILE_NAME=Blank_1
SUBJECT_SAMPLE_FACTORS - Blank_2 conditions:Extraction blank RAW_FILE_NAME=Blank_2
SUBJECT_SAMPLE_FACTORS - Blank_3 conditions:Extraction blank RAW_FILE_NAME=Blank_3
SUBJECT_SAMPLE_FACTORS - CaOV3_CBPR_1 conditions:CaOV3 cell line CBPR mutation RAW_FILE_NAME=CaOV3_CBPR_1
SUBJECT_SAMPLE_FACTORS - CaOV3_CBPR_2 conditions:CaOV3 cell line CBPR mutation RAW_FILE_NAME=CaOV3_CBPR_2
SUBJECT_SAMPLE_FACTORS - CaOV3_CBPR_3 conditions:CaOV3 cell line CBPR mutation RAW_FILE_NAME=CaOV3_CBPR_3
SUBJECT_SAMPLE_FACTORS - CaOV3_Parent_1 conditions:CaOV3 cell line RAW_FILE_NAME=CaOV3_Parent_1
SUBJECT_SAMPLE_FACTORS - CaOV3_Parent_2 conditions:CaOV3 cell line RAW_FILE_NAME=CaOV3_Parent_2
SUBJECT_SAMPLE_FACTORS - CaOV3_Parent_3 conditions:CaOV3 cell line RAW_FILE_NAME=CaOV3_Parent_3
SUBJECT_SAMPLE_FACTORS - DMEM_IST_1 conditions:culture media for CaOV3 RAW_FILE_NAME=DMEM_IST_1
SUBJECT_SAMPLE_FACTORS - DMEM_IST_2 conditions:culture media for CaOV3 RAW_FILE_NAME=DMEM_IST_2
SUBJECT_SAMPLE_FACTORS - OVCAR5_CBPR_1 conditions:OVCAR5 cell line CBPR mutation RAW_FILE_NAME=OVCAR5_CBPR_1
SUBJECT_SAMPLE_FACTORS - OVCAR5_CBPR_2 conditions:OVCAR5 cell line CBPR mutation RAW_FILE_NAME=OVCAR5_CBPR_2
SUBJECT_SAMPLE_FACTORS - OVCAR5_CBPR_3 conditions:OVCAR5 cell line CBPR mutation RAW_FILE_NAME=OVCAR5_CBPR_3
SUBJECT_SAMPLE_FACTORS - OVCAR5_Parent_1 conditions:OVCAR5_cell line RAW_FILE_NAME=OVCAR5_Parent_1
SUBJECT_SAMPLE_FACTORS - OVCAR5_Parent_2 conditions:OVCAR5_cell line RAW_FILE_NAME=OVCAR5_Parent_2
SUBJECT_SAMPLE_FACTORS - OVCAR5_Parent_3 conditions:OVCAR5_cell line RAW_FILE_NAME=OVCAR5_Parent_3
SUBJECT_SAMPLE_FACTORS - RPMI_IST_1 conditions:culture media for OVCAR5 RAW_FILE_NAME=RPMI_IST_1
SUBJECT_SAMPLE_FACTORS - RPMI_IST_2 conditions:culture media for OVCAR5 RAW_FILE_NAME=RPMI_IST_2
SUBJECT_SAMPLE_FACTORS - QC_ov_1 conditions:pooled QC RAW_FILE_NAME=QC_ov_1
SUBJECT_SAMPLE_FACTORS - QC_ov_2 conditions:pooled QC RAW_FILE_NAME=QC_ov_2
SUBJECT_SAMPLE_FACTORS - QC_ov_3 conditions:pooled QC RAW_FILE_NAME=QC_ov_3
#COLLECTION
CO:COLLECTION_SUMMARY Cells were maintained at 60-80% confluence for 3 passages before being plated in
CO:COLLECTION_SUMMARY 10cm dishes. Cell numbers were estimated from an additional dish with the same
CO:COLLECTION_SUMMARY number of cells at seeding. Media was aspirated and cells were washed three
CO:COLLECTION_SUMMARY times with 3mL warmed PBS. Metabolic arrest was achieved through the addition of
CO:COLLECTION_SUMMARY approximately 2 mL of liquid nitrogen directly to cells ensuring that the
CO:COLLECTION_SUMMARY surface of the plate was covered before plates were placed onto dry ice.
CO:SAMPLE_TYPE Cultured cells
CO:STORAGE_CONDITIONS -80℃
#TREATMENT
TR:TREATMENT_SUMMARY OVCAR-5 and CaOV3 cells were made resistant to carboplatinumv (CBP) after
TR:TREATMENT_SUMMARY treatment with 6-8 cycles of CBP (50μM, Hospira Australia, Pty Ltd). Resistance
TR:TREATMENT_SUMMARY to CBP was measured regularly and CBPR cell lines were seen to be at least
TR:TREATMENT_SUMMARY two-fold more resistant to CBP than their parental partners through the
TR:TREATMENT_SUMMARY following experiments.
TR:TREATMENT_COMPOUND 50μM carboplatinum, Hospira Australia, Pty Ltd
TR:TREATMENT_ROUTE in culture media
TR:TREATMENT_DOSE 6-8 cycles of CBP 50μM
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY Media was aspirated and cells were washed three times with 3mL warmed PBS.
SP:SAMPLEPREP_SUMMARY Metabol-ic arrest was achieved through the addition of approximately 2 mL of
SP:SAMPLEPREP_SUMMARY liquid nitrogen di-rectly to cells ensuring that the surface of the plate was
SP:SAMPLEPREP_SUMMARY covered before plates were placed onto dry ice. Metabolite extraction was
SP:SAMPLEPREP_SUMMARY achieved through the addition of 1mL 100% ice cold methanol. Cells were lifted
SP:SAMPLEPREP_SUMMARY off of the plate using an ice cold cell scraper and transferred to a 2mL
SP:SAMPLEPREP_SUMMARY Eppendorf. An additional 1mL of 100% ice cold methanol was added be-fore snap
SP:SAMPLEPREP_SUMMARY freezing by immersion in liquid nitrogen for 3 minutes. This was followed by
SP:SAMPLEPREP_SUMMARY thawing on dry ice and vortexing to resuspend contents. Freeze/thaw process was
SP:SAMPLEPREP_SUMMARY repeat-ed 5 times to ensure full extraction of metabolites. Samples were
SP:SAMPLEPREP_SUMMARY centrifuged at 16000g at -9⁰C for 5 minutes and the supernatant was retained.
SP:SAMPLEPREP_SUMMARY The pellet was resuspended in 500uL of 100% ice cold methanol and freeze/thaw in
SP:SAMPLEPREP_SUMMARY liquid nitrogen was repeated 5 times. This sample was centrifuged at 16000g at
SP:SAMPLEPREP_SUMMARY -9⁰C for 5 minutes and the supernatant was retained and combined with
SP:SAMPLEPREP_SUMMARY previously retained supernatant. The samples were then dried in a SpeedVac
SP:SAMPLEPREP_SUMMARY Vacuum Concentrator (John Morris Scientific, RVC 2-18) at room temperature, with
SP:SAMPLEPREP_SUMMARY vacuum of 40mbar and rotor speed of 1000min-1. Before data acquisition samples
SP:SAMPLEPREP_SUMMARY were resuspended in appropriate volumes of methanol as per cell number.
SP:PROCESSING_STORAGE_CONDITIONS -80℃
SP:EXTRACTION_METHOD MeOH
SP:EXTRACT_STORAGE -80℃
SP:SAMPLE_RESUSPENSION MeOH
#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 Ultimate® 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 program started at 80% B and was reduced to 50% B over 15 min, then reduced from
CH:CHROMATOGRAPHY_SUMMARY 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 40ºC. The total run time was 32 min with an
CH:CHROMATOGRAPHY_SUMMARY injection sample volume of 10 µL.
CH:CHROMATOGRAPHY_TYPE HILIC
CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 RS
CH:COLUMN_NAME SeQuant ZIC-pHILIC (150 x 4.2 mm, 5 um)
CH:FLOW_GRADIENT 0 min - 80%B, 15 min - 50%B, 18 min - 5%B, 21 min - 5%B, 24 min - 80%B, 32 min -
CH:FLOW_GRADIENT 80%B
CH:FLOW_RATE 0.3 ml/min
CH:COLUMN_TEMPERATURE 25 C
CH:METHODS_FILENAME Metabolomics_pHILIC_Parkville_v1.meth
CH:SOLVENT_A 20 mM ammonium formate
CH:SOLVENT_B acetonitrile
CH:COLUMN_PRESSURE 60 bar at starting conditions
CH:INJECTION_TEMPERATURE 4 C
CH:INTERNAL_STANDARD CAPS, CHAPS, PIPES
CH:SAMPLE_INJECTION 10 uL
CH:ANALYTICAL_TIME 32 min
CH:CAPILLARY_VOLTAGE 3.5 kV
CH:OVEN_TEMPERATURE 25 C
CH:WASHING_BUFFER syringe wash 50% IPA
CH:WEAK_WASH_SOLVENT_NAME 10% MeOH
CH:STRONG_WASH_SOLVENT_NAME 10% MeOH
CH:SAMPLE_LOOP_SIZE 25 uL
CH:SAMPLE_SYRINGE_SIZE 25 uL
#ANALYSIS
AN:ANALYSIS_TYPE MS
AN:LABORATORY_NAME Monash Proteomics and Metabolomics Facility
AN:OPERATOR_NAME Dovile Anderson
AN:DETECTOR_TYPE Full scan
AN:SOFTWARE_VERSION XCalibur
AN:ACQUISITION_DATE 04/06/2021
AN:ANALYSIS_PROTOCOL_FILE PQMS3-MBPF-WIN-0501_analysis.pdf
AN:ACQUISITION_PARAMETERS_FILE Metabolomics_pHILIC_Parkville_v1.pdf
AN:DATA_FORMAT .RAW
#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 positive mode and 4.0 kV for negative mode, sheath gas was set to 50
MS:MS_COMMENTS and aux gas to 20 arbitrary units, capillary temperature 300 °C, probe heater
MS:MS_COMMENTS temperature 120 °C.
MS:CAPILLARY_TEMPERATURE 300 C
MS:CAPILLARY_VOLTAGE 4 kV
MS:COLLISION_ENERGY NA
MS:COLLISION_GAS NA
MS:ION_SOURCE_TEMPERATURE 120 C
MS:MASS_ACCURACY 1-2 ppm
MS:AUTOMATIC_GAIN_CONTROL 1e6
MS:DATAFORMAT profile
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS peak height
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 RPMI_IST_1 RPMI_IST_2 QC_ov_1 QC_ov_2 QC_ov_3
Factors conditions:Extraction blank conditions:Extraction blank conditions:Extraction blank conditions:CaOV3 cell line CBPR mutation conditions:CaOV3 cell line CBPR mutation conditions:CaOV3 cell line CBPR mutation conditions:CaOV3 cell line conditions:CaOV3 cell line conditions:CaOV3 cell line conditions:culture media for CaOV3 conditions:culture media for CaOV3 conditions:OVCAR5 cell line CBPR mutation conditions:OVCAR5 cell line CBPR mutation conditions:OVCAR5 cell line CBPR mutation conditions:OVCAR5_cell line conditions:OVCAR5_cell line conditions:OVCAR5_cell line conditions:culture media for OVCAR5 conditions:culture media for OVCAR5 conditions:pooled QC conditions:pooled QC conditions:pooled QC
2-Hydroxyundecanoate 5883811.231 15323027.54 17280978.82 6648204898 7741996937 7227435583 6539645314 6697562417 6206667358 203082297.1 227046245 7033895101 7369748659 5891737792 7736922333 5039266445 6062404073 10714741810 12459760494 5633223213 5837046257 4845734800
2-Aceto-2-hydroxybutanoic acid 9939407.926 23579833.8 15512652.3 1691509855 2381150497 2112072317 2489428793 2446580221 2473542402 47397583.68 44249550.47 1614358720 1556704609 1381679283 1858340616 1651506134 1394844258 2747290021 2605455455 1703608409 1691579497 1762416915
Creatine 0 0 0 394930855.4 682927004 583076970.9 2238200223 1280211219 1776342150 1219736992 1251243622 5355258200 6194835116 6361196199 4962778319 6040258505 6050046112 429644494.2 422665146.6 3159966528 3319754987 3272724026
Glycerophosphocholine 2468961.233 2030271.6 1834300.354 293609508.9 580274938.9 489956496.5 2602884355 1315049554 1938070069 35314883.07 92663119.87 1686691964 1931870761 2186181142 1841957206 2765891779 3097742468 97430265.05 95412104.9 2061516307 2531834099 2355869299
Proline 1994810.064 4013445.127 4096375.946 1279848967 1709418893 1699473987 2209598777 1723140090 2024401252 3380339343 3388067237 4013233231 4119140857 4176862044 5124466936 4453775546 4588131434 3493818391 3490566747 3170366655 3057037999 2910705432
4-Oxoproline 1795391.151 2781112.431 2022336.724 2108892366 2044500529 2044621040 2307006752 2492820351 2427048766 1737614162 1773982209 2106651529 1914819007 1696894661 1660047943 1932815018 1874016843 1796649680 1793464914 1423047729 1450274019 1453393449
Phosphorylcholine 0 0 0 183378197.1 275799798.7 225965170.6 1538020667 637900411.7 1329315555 9996718.893 20765796.64 3598671938 4175601743 3229643814 113205458.1 232935294 271018845.8 3260554.215 2455935.254 1777383991 1969015320 1962685780
Pyridoxine 0 0 0 1667258021 1323370964 1195116981 1828696227 1884864241 1823290531 583396561.6 580414622 320502060 276929675.6 232162843.3 172418646.2 226778981.6 217997736.6 719172077.3 768526661 794941499.1 870805924 847724476.6
Glutamine 0 0 0 236041465 230638018.6 222717292.5 939363808.2 351469103.2 745991426.6 1708658742 3440824670 641737129.2 573889727.5 409533248.6 22465200.11 51315734 41401544.08 3506974059 3579823350 969946670.9 1010320020 1029063214
Creatinine 0 0 0 1548275957 1330224833 1351013836 1467252918 1506289350 1384075192 1297856313 1320881403 1056558611 1042917403 844043822.6 850770288.8 936655089.6 963975349.5 1509913927 1515329623 931526748.2 939928235.8 996677540.1
Methionine 0 0 0 1066939656 1138115054 1102254801 1424584847 1501735843 1476101133 954436193.6 989062722.6 521829334.7 462153370.6 449352333.7 415728901.3 417316314.6 430030189.4 1040853057 978455271.6 930009687.8 877391271.8 913548921.9
Phenolsulfonphthalein 0 0 0 504340738.5 516073557 517655125.2 1194791972 877550617.2 1253754628 383632130.1 375678722.6 286912223 304578671.3 371573438.6 232777972.8 269967391.8 276138728.7 473989106.2 494703161.1 554119900.7 597760147.4 530116214.7
Picolinamide 2960148.994 3326723.345 6083676.085 1239823975 958331109.5 993136970.4 665878183.8 830159158.4 798310962.6 1025935781 1148407854 674839423.9 518335266.5 367240884.3 354881243.2 335540252.8 338181027.1 1032351728 949777781.8 735874210.9 658480906.3 728476202
Pantothenic acid 0 0 0 734545634.4 660278807.7 626902925.2 668620736 733072359.2 739506333 161699045.1 156136250.1 262787359.7 281903526.7 268051907.5 277343888.5 278468893.7 269594449.6 167807602.6 166651106.1 417360217 395874188.1 396243893.1
Arginine 1376992.161 1148874.28 1307215.744 406060227.2 334604555.9 325603634.9 397667000.3 436451862.2 438021977.8 854874529.2 935773368.2 626822048.9 600316669.2 531302747.9 487625792.5 528173341.9 550000782.6 980642221.8 925061078.2 383543214 376268713.3 379149492.1
Tryptophan 0 0 0 216863359.9 245550460 234425124.8 546398947.8 498117233.6 545843169.2 111531091.1 118316659.9 58336758.26 45987839.41 43978393 33559839.83 29687038.4 32616754.08 158119732.1 154627258.3 240543964.6 226363491.7 232985077.3
N2-Fructopyranosylarginine 0 0 0 90122899.04 25515495.32 17641885.75 281821779.9 269983062.5 447832442.6 106106408.7 188933634.7 5556942.069 4311274.191 1521771.517 0 1231545.273 2208917.334 213610429.9 225089622.8 8283986.233 7762048.23 7018917.81
Penicilloic acid 0 0 0 426414739 293959979.5 300916985 415059127.4 471860111 472240706.4 612645603.5 545906125 498485570.2 426662480.1 358523219 273418576.9 354813762.4 351882851.3 604282976.6 558537769.2 294677797.5 297374541.2 300522049.8
1,8-Diazacyclotetradecane-2,9-dione 238574296.3 234768082.9 232654369.6 438639181.6 445149881.3 436428499.3 288052950.7 332847792 329576889.4 534919290.4 589223187.1 483533202.3 452197909.4 484637707.7 548265200.2 654666581.3 502263933.8 793320036.5 724175882.5 364443001.3 353674897.2 412123903.3
5'-Methylthioadenosine 0 0 0 47671602.24 38943300.29 44164870.59 27080490.43 31435534.98 37561176.1 0 0 613027518 648986568.3 618032760.2 625272795 633316485.8 665017673.1 0 0 190106348 195742223.3 204564755.9
Threonine 0 0 0 31046198.91 38129406.33 40281760.34 140184642.5 67572348.82 107097884.9 58784772.89 263839851.9 32506962.47 34420689.61 35080303.59 14443065.5 23402129.5 26863102.17 306457911.8 286897062.5 125634115 135895722.6 122440612.6
N-(1-Deoxy-1-fructosyl)phenylalanine 0 0 0 71476507.04 20545591.98 16071142.93 191989827 218199686.3 332163260 5662364.638 5548953.775 1447479.936 2952361.792 779695.3589 662590.1396 982697.5362 1668620.233 6780871.527 6314433.24 7265740.198 8012765.042 8111252.592
formylaminopyrimidine 0 0 0 299716305.9 236109103.6 268399900.5 223198104.1 271076648.8 261435068.9 300382286.2 297908813.8 211053849.7 201149306.7 230798322.8 166187183 208896166.5 177847785.7 342743382.2 364049219.8 194511189.1 187663338.8 182308755.7
Taurine 0 0 0 67756821.04 59116932.02 57696761.46 64227217.89 59662155.8 52276159.52 805891.4365 3563688.08 14019635.02 18376534.99 22169787.41 16382419.27 26413308.04 21189956.35 2841367.047 3116079.347 32086956.94 29142942.01 28372803.5
N-Acetyl-L-aspartic acid 0 0 0 48316521.19 44647114.06 48191679.2 188178587.3 61201552.82 124222528.2 258472.8147 1142975.208 61510007.74 104815194.4 81104704.75 17033173.28 32705137.69 31555848.9 681354.7229 722567.5267 126365688.5 155544742.2 179185644.1
Phenylacetylglycine 0 0 0 93654978.98 63265734.19 65562814.27 55247136.31 52590460.5 64069930.7 86399337.43 89266134.56 104246070.2 92506284.63 62192621.63 119419273.5 107706932.2 108006381.9 54131860.11 54772779.77 66134988.51 66456061.84 58163935.52
4-Imidazolone-5-propionic acid 0 0 0 1498152.167 2106349.199 2070426.318 994373.1677 1264441.782 1006069.696 704876.1543 863489.6045 1341473.948 1395673.056 1613058.469 12568259.9 13600755.58 11762235.71 512119.8409 447231.924 5934559.135 6375762.159 6316820.734
erucamide 2828221.979 3614146.226 2882350.975 106210780.6 22406622.3 106358342.3 26164389.24 56387414.51 14234924.36 155543241.3 160675810.2 191470389 103855931 42062940.26 76395397.09 52389894.71 57573062.72 194327945.8 200039044.8 57196237.85 56564028.27 56785007.93
Dihydrothymine 0 0 0 18035737.44 29118568.44 26034320.14 139052534.4 71725277.71 109689216.9 94231508.64 135743866.5 152882621.4 159622028.7 166984362.7 120741813.8 221212211 224985358.9 140368720 141509438.5 136720601.5 147697442.1 141516100.3
Hippuric acid 0 0 0 148033911.9 110163778.9 109917590.1 122001079.2 138985621.3 135138810.8 111616152.3 120578240.6 98800306.02 128048489.9 95741988.49 80703838.59 91196112.73 99233483.28 120010787.1 109745041 81469589.23 90845318.82 91220353.48
N-(1-Deoxy-1-fructosyl)valine 0 0 0 40201723.74 6780748.812 6307564.765 59041180.25 48207985.81 106917139.3 3152291.308 3521891.498 1970462.089 3894699.843 1075773.698 1100723.839 1695076.903 2732214.293 2626925.294 2753682.188 6155227.999 6439162.368 6018158.367
Methyl5-(but-3-en-1-yl)amino-1,3,4-oxadiazole-2-carboxylate 0 0 0 136071996.6 102256592.1 114062535.4 116256482.7 130002278.5 126004691.7 85440949.41 83783500.03 68607694.09 61851046.33 56798457.14 46644744.69 63397901.08 53351064.41 98277702.27 87334602.41 68354977.7 70587596.31 71142451.15
N6,N6,N6-Trimethyl-L-lysine 0 0 0 46965256.46 39617423.46 39124692.41 52385325.59 48203083.31 48171306.93 28344962.37 29176213.78 22942165.51 19187789.4 18022768.39 22968679.91 25051955.78 26806589.44 33616411.32 28599910.97 29053123.87 27283249.03 26899340.52
Lysyl-Valine 0 0 0 40464069.98 53645021.55 53367685.83 45486854.12 36272521.44 40710074.56 1476474.808 1971671.154 5319228.701 6470611.837 8842888.987 24350940.43 23624275.23 20537927.77 1933249.662 1869228.137 29867451.39 26087431.86 26151334.57
Adenosine 0 0 0 478090.7464 6643453.939 5998553.749 7524425.624 4530257.744 5491353.98 1907258.733 1531713.595 3829610.907 6114816.751 4993948.512 10804701.69 8936004.429 5583200.118 0 0 7549247.048 7655017.53 8106861.358
Glucose 0 0 0 22891744.13 16980374.52 18425883.13 17586681.86 20103931.79 18082640.19 40501381.37 55597953.47 62937140.74 66761248.33 81016305.43 60099883.4 68784510.3 71029275.82 28816280.81 28417891.51 39298939.42 39590027.19 41219161.87
2-hydroxysuccinamate 0 0 0 3263366.633 5375603.419 5717123.2 5101139.846 4069693.913 3955491.714 8931221.508 158082991.9 15555233.14 16708188.98 15716899.77 5485377.269 9704476.472 10052035.37 175514161.4 163754055.9 7608747.451 8757374.533 8567103.721
Ornithine 0 0 0 42351515.15 36082995.72 38131421.39 40229890.92 40097846 49029198.12 138288238 143289446.5 113486632.2 93368047.12 83333486.84 73512919.67 84530775.09 86366361.5 175171994.2 155319405.8 57228637.73 51027987.01 50012899.38
Citrulline 0 0 0 8707074.581 2555484.14 2806287.678 19488153.38 14251865.54 16661011.18 3757220.762 86716108.3 7757454.65 9727624.867 8276819.132 3176114.168 9197431.484 8729386.793 108269266.2 108274616.2 3046846.955 2892908.865 3482564.13
3-Indoleglycolaldehyde 0 0 0 23558724.49 17512232.17 17720940.76 15451779.21 17316317.22 15403522.4 56451579.34 62816134.56 14309029.31 10249962.87 11680242.75 9739069.035 13473476.14 10599102.8 46693463.02 48959264.28 15809807.38 18432449.2 18332375.79
Indolelactic acid 0 0 0 3892961.202 3221931.434 2999709.353 4405535.553 4668859.578 4494625.528 2838677.976 2868794.462 2072634.801 1968074.271 1839986.475 2144998.272 2583883.079 2560789.205 3088888.795 2912816.574 3763930.773 3837240.27 3487501.1
N-Acetylaspartylglutamic acid 0 0 0 37376059.8 30334449.28 33359014.69 74700840.92 53438729.25 50613003.07 0 0 1841045.516 2593557.357 2795957.727 3454081.095 3583944.668 3303227.32 0 0 66664001.11 55882577.27 55954475.23
3b,12a-Dihydroxy-5a-cholanoic acid 0 0 0 930699.8321 908646.5634 877482.3512 1113644.426 1001770.039 1000824.744 138564073.3 147470799 3273164.932 12448551.57 4185431.139 0 28642291.46 0 2281097.3 1550652.95 4009338.526 3899685.874 4404867.16
Serine 0 0 0 15647785.88 6035943.674 5728827.631 44350680.15 29903709.66 32329837.6 2795201.638 110099435.7 794366.8744 452130.9476 0 0 0 0 118736573.3 117318727.3 2225992.841 2826028.052 2438037.876
N-Acetylneuraminate 0 0 0 4115155.428 1393585.608 1081870.481 52429762.75 23357592.6 62052163.1 0 3506411.974 0 0 0 0 0 0 7484360.044 8194118.649 0 0 0
Alanine 0 0 0 16085084.41 20057656.22 23623875.99 52992285.38 27346556.57 37114407.55 16304722.68 39278813.67 21665579.74 30768510.69 49147508.62 69511427.9 106242099.2 109456113.7 41666748.44 40970600.4 61365416.45 59553016.43 64139179.41
Cystine 0 0 0 0 0 0 0 0 0 5996219.3 112558856 0 0 0 0 0 0 80238711.9 79494805.66 0 0 0
Octadecyl fumarate 0 0 0 14065223.66 18788166.25 14709916.8 24637252.74 22740491.55 24319928.7 0 0 17945400.08 16283885.3 14754731.95 16363144.52 13856482.55 13105446.17 31297261.01 33398459.27 14123096.51 14943184.52 16522250.44
Hypoxanthine 0 0 0 0 0 777752.1914 0 512838.7165 0 56703736.54 58501945.91 0 0 0 729599.4716 1287945.499 0 48053064.05 44202426.45 0 0 0
psicoselysine 0 0 0 6550911.491 1765385.819 1407708.824 29021961.71 25137571.71 49460685.14 1251603.727 2539079.494 0 0 0 0 0 0 2880820.284 2631023.289 392833.206 308502.1279 306242.5553
O-Acetylserine 0 0 0 23198808.1 45344405.18 38776016.76 39157013.68 41887698.05 48322567.87 1663523.684 2296408.185 31469410.91 37534136.87 42648562.91 56898054.96 55630345.38 51439448.2 1792761.592 1806298.807 45174558.03 46395198.03 47473165.32
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 19977446.55 18839583.32 19542526.5 41178746.79 32131523.29 45414862.7 13570547.85 12332563.9 10042727.54 11471520.11 13093213.52 8802833.784 9429797.16 9814410.864 18116888.38 17703113.46 18748288.39 22704712.06 19261978.19
Mannitol 0 0 0 25171101.3 26299733.21 25223467.82 36875494.62 28601597.14 33578995.84 19498229.41 57279579.94 41863910.94 46380464.05 43481672.57 17339732.91 38227781.84 36653661.12 63698463.85 61684087.23 25890675.92 28055451.33 29086990.99
NAD 0 0 0 3590398.062 7246808.464 7039877.556 13396651.43 9581015.736 9886137.699 0 0 43912106.99 60278002.38 77357672.55 39246907.37 55952073.67 57807362.91 0 0 35455254.76 36073298.09 39712655.49
2-oxohexa-4,5-cyclopropyl-5-enoate 0 0 0 55337954.97 33559666.51 37371536.39 39271504.47 40731822.75 39695887.67 0 0 3717623.733 4445306.566 3801046.27 3093997.383 5555583.003 3854471.728 0 0 15549421.4 15254540.36 12699816.57
N-(1-Deoxy-1-fructosyl)tyrosine 0 0 0 2098926.465 845424.8735 689223.873 15370357.63 8924093.882 24083499.32 1432012.851 1855694.83 0 677778.2448 0 0 0 0 1811204.685 1895665.436 935908.3585 944618.4993 992879.995
hydroxy-N-acetyl-(L)-arginine 0 0 0 4636391.162 3363643.213 2514978.233 3625310.047 3809648.65 4190917.425 64758290.1 64899819.7 57601225.01 39926059.58 26968591.43 27654126.76 31379701.7 35528165.41 37718521.36 39415617.26 12057926.59 11822887.23 12067926.1
N-Acetylneuraminic acid 0 0 0 10414482.11 12358638.89 13101455.27 32002848.78 16786981.43 20815872.31 915957.5028 3168206.885 4550287.378 7512486.972 7674901.057 3003655.77 6114682.672 5779969.047 3744249.484 3720404.674 15387921.43 18326091.37 19100147.6
Theanine 0 0 0 4062587.984 5135183.191 4964625.184 29835866.66 9043240.679 20842738.37 18822709.69 29757866.02 30422297.3 28999916.14 34215456.85 23547101.65 42050190.3 36664100.05 31830891.19 30706243.79 26322914.03 29987730.76 29155785.62
Oxidized glutathione 0 0 0 26267923.54 12204586.69 13897884.92 28768269.61 29037305.61 26482469.49 0 0 21461130.17 18006525.56 14522124.83 9003514.166 12938792.05 12441070.67 0 0 22266191.47 18053412.69 19729048.18
Allysine 2434972.032 2582187.38 2768658.976 22494367.13 20724146.63 23214578.17 18360925.86 20660480.43 18819061.42 20972340.62 22954706.5 18919217.68 18657157.57 17330030.82 15623134.89 20701624.54 17740762.9 22709784.02 24482751.13 16231472.06 16868684.63 15848158.82
Muramic acid 0 0 0 1281054.135 681958.918 621141.9062 22850517.32 8566134.087 29288451.45 655679.5274 1344716.521 0 0 0 0 0 0 1571159.753 1490773.602 771225.2028 808889.9067 551826.8479
PA(35:6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1726039.67 1593472.847 1266068.561 0 0 1044333.963 991216.1314 1265894.809
Glutathione 14878636.78 5937040.027 62962809.89 27141214.41 36284356.95 36665243.84 18122504.78 21191568.33 17570511.97 635009.5203 9733999.494 8913476.319 8117986.735 8754598.815 12403749.73 6452019.626 5701568.741 1624245.202 927051.6336 14166035.04 13721136.12 15122935.62
N-Acetyl-L-glutamate 5-semialdehyde 0 0 0 4815784.474 4032135.129 5533448.797 938966.747 1267434.286 1962014.876 21140333.79 21016623.99 44359239.65 39533129.78 42160995.11 47777416.24 35459127.7 45441108.61 7915392.12 7727634.916 12183001.19 12791005.9 11147692.37
N-Acetylglutamic acid 0 0 0 3369293.882 4893615.571 5114458.505 12344061.89 6441325.365 8492317.653 0 0 1396163.994 1962416.625 2072769.318 1798603.862 2646788.261 2299671 0 0 8507479.022 9177806.597 9360483.849
Glycerophosphoglycerol 0 0 0 3328702.851 3498002.195 4638742.011 6014747.887 3653512.304 4190066.272 0 163426.401 3593636.818 4198835.379 4197055.665 3262412.855 6493617.501 5689113.43 204553.7989 150445.9995 5142304.632 6338105.381 6082597.334
1-(1,2,3,4,5-Pentahydroxypent-1-yl)-1,2,3,4-tetrahydro-beta-carboline-3-carboxylate 0 0 0 2040994.704 908558.7435 649944.1351 9324999.688 8085586.26 18439059.97 0 0 0 0 0 0 0 0 0 613063.9009 0 0 0
Met/Cys/Pro 0 0 0 21265994.87 6089422.11 4961935.38 10598843.01 15166114.27 12465275.72 1321772.304 1706536.664 0 0 0 0 0 0 1962329.773 1571730.239 604183.3754 572925.6877 558832.9141
Montalicin A 0 0 0 1260830.673 2768476.119 2382545.628 3518582.584 3520447.014 3601095.086 0 0 1309155.912 1377799.412 1697303.644 2008738.295 1646401.576 1420300.853 2320267.774 2531678.681 2152055.921 1874796.465 2125883.768
2,5,6-Trihydroxy-5,6-dihydroquinoline 0 0 0 0 0 0 110965.0108 133791.4124 103831.2331 0 0 28554626.07 27607822.24 23283008.08 22469583.51 27226684.67 26554779.19 0 0 9648628.864 9974078.101 10365747.76
Aminoadipic acid 0 0 0 3409155.829 3402694.188 3714237.792 5754639.525 2508527.706 4382910.611 868314.7809 1546591.311 849025.9058 1411737.011 833798.4979 0 583788.0269 449892.0405 1745934.802 1822846.207 15524422.91 18488435.27 17461297.55
Cytidine 0 0 0 597375.2959 529891.9542 665496.2701 1216911.469 936595.9671 827269.6964 24033047.41 25728092.89 1073215.519 1310168.757 1287414.849 4204457.646 5879105.606 4314786.427 20466610.21 19938037.63 1425447.624 1271278.038 1244722.19
Chloropyramine 0 0 0 16216246.45 8753748.843 9952954.581 13228633.73 14127266.41 9649746.293 0 0 17822360.3 7214066.744 12499836.04 7780388.192 7637306.347 10718699.75 0 0 9112692.971 9481823.587 9714260.659
Uridine diphosphate glucose 0 0 0 4169033.235 6272119.655 7187706.709 11377412.69 5915943.491 7258062.503 0 0 3406644.673 4716977.39 5086094.953 2955308.865 3675083.108 3636307.843 0 0 6668348.845 5919750.544 5372193.214
Ala/Met/Pro/Tyr 0 0 0 9125334.273 6272182.94 7354328.259 10177614.71 12008442.87 12057298.23 11840138.34 11397777.12 7798942.499 7462828.135 6422461.51 4027929.819 6325537.982 5788096.442 8298349.509 8152794.487 5341874.062 4928600.886 5728144.384
Uracil 0 0 0 9238648.196 9116725.33 9603201.175 9981574.825 9564370.722 8450623.821 3352490.127 4054042.199 2226680.956 1873202.462 1183852.181 950373.8525 1172725.529 1285246.516 4348696.996 3927453.209 4425803.419 4461447.06 4792325.085
N-lactoyl-Tryptophan 0 0 0 7252080.941 5798282.78 6473485.086 3507928.995 4673412.154 3321720.462 1340133.454 1196891.565 0 0 0 1506457.133 0 1350748.188 1641469.836 1907972.817 3391768.765 3328926.672 2939253.167
Adenosine triphosphate 0 0 0 810597.6041 405740.9784 1306198.876 473120.9817 996206.6048 337356.6428 0 0 0 413847.4311 4632976.423 2458112.792 538836.4678 2723967.494 0 0 2061720.512 2286536.034 2464935.718
Uridine diphosphate glucuronic acid 0 0 0 6896409.722 6035908.363 9152110.262 8432009.049 9043808.203 7126233.167 0 0 1354310.247 1301939.104 2029391.286 1267938.122 964343.969 1054241.249 0 0 3847135.64 3766685.475 3592094.391
N6-Acetyl-L-lysine 0 0 0 2734947.915 3225063.601 2819210.891 4142928.875 3130770.973 3387589.25 4538037.194 4586607.468 8342749.445 9944028.293 10962826.89 14650897.28 15835547.11 15350107.39 5145658.839 4473380.139 7541252.18 8130243.695 7834483.031
Fasoracetam 0 0 0 3311835.321 2608282.488 3001849.501 3799002.017 3732652.545 3363087.439 3237528.202 3066801.857 1770921.126 1565393.432 1747652.592 2338479.508 2549899.185 2507711.921 3368400.248 3826282.04 2333969.392 2343987.694 2372715.103
N-Acetylvanilalanine 0 0 0 4685709.254 4624115.713 5270739.1 3067435.522 3886295.89 2774972.152 0 0 602963.6593 857752.6433 1323836.967 2726722.171 2773324.786 2281731.09 0 0 3044874.711 2940172.324 2665779.485
Homo-L-arginine 0 0 0 5272396.215 4474400.855 4350612.864 5861070.979 6460825.69 6048779.987 3515030.986 3465483.687 2918178.242 2576991.598 2447917.684 2039700.927 2527871.207 2598787.67 4424390.58 3871442.04 3081668.923 2698682.371 2900752.608
N2-gamma-Glutamylglutamine 0 0 0 0 0 0 0 0 0 739344.9461 14146529.28 769894.2049 465280.8802 0 0 0 0 15498729.46 15230067.46 255738.6713 240042.2188 202545.7055
PS(39:4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1647699.538 1468798.594 1444474.996
Uridine triphosphate 0 0 0 637162.88 281129.2632 1076166.4 329694.2557 718494.4571 235820.0616 0 0 256237.6477 146062.4142 591978.7015 472874.8507 228855.2393 415942.0415 0 0 375312.6006 384364.5615 548976.6031
Cystathionine 0 0 0 7297331.685 8162130.545 10910618.37 6240900.533 4116689.435 3543273.015 0 386689.6265 0 0 338628.5277 0 535480.5099 423628.9067 419330.7379 479469.7031 7134875.503 6563452.441 6856839.089
GDP-3,6-dideoxy-D-galactose 0 0 0 907015.2452 1173900.054 1210099.722 6927518.603 3007758.361 5538136.378 0 0 1020909.094 1012170.199 1274641.671 993441.7295 942030.2501 0 0 0 1678881.36 1869930.118 2215264.51
PS(41:6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 815139.4861 1165578.001 1246431.345
Pseudouridine 0 0 0 2747939.779 2816476.472 3123053.263 4321870.373 5463541.533 5228043.68 5936749.681 4969815.678 6577576.242 6409960.612 6122262.811 5765815.893 6461214.751 5623840.155 6824496.9 7457604.292 5645036.971 5422211.82 5121630.025
3-Oxooctadecanoic acid 0 0 0 4476346.157 5831770.833 5350485.254 5001977.157 5777422.682 4642462.866 5583790.109 6222000.161 3169679.03 2927679.041 3108013.54 4053870.735 3570020.844 3508536.964 6873458.673 7809645.374 3500351.43 4247455.8 3724800.245
Aspartyl-L-proline 0 0 0 688562.2775 0 408438.458 1923360.846 1121392.014 1007561.429 0 0 0 0 0 0 0 0 0 0 0 0 0
PS(18:0/18:2) 0 0 0 1590584.791 6025960.177 4435756.053 2684500.758 2551364.628 2614580.152 0 0 2238871.381 4547174.069 4351259.016 10385449.16 9052034.467 6855015.276 0 0 3430346.748 3543501.632 3931722.123
4-Nitroaniline 2292315.816 2690151.409 2182326.613 2075267.628 2040105.689 2418940.075 1749473.359 3270981.617 2408220.835 3268100.582 3196681.318 1919255.35 1286347.679 1835668.459 2777473.832 1317651.727 1804908.252 3086555.441 2546205.924 2063017.495 1959490.829 1730066.881
Cysteine-S-sulfate 0 0 0 0 0 0 0 0 0 1376184.875 2807225.981 0 0 0 0 0 0 9172915.58 8948532.591 0 0 0
6,9,12,15,18,21-Tetracosahexaynoic acid 0 0 0 2312469.84 1399240.133 1860915.464 963642.3552 1476348.69 657491.7583 1929356.253 1584254.011 1996031.151 1350633.956 1819176.734 1493363.498 1468255.627 1897936.247 2074719.323 1855189.427 1182566.964 1503012.413 1481869.775
malyl alpha-D-glucosaminide 0 0 0 529012.5851 254541.5517 188293.7919 2873156.814 2151723.126 4578957.688 0 810778.1084 0 0 0 0 0 0 324131.175 334865.4286 0 0 0
N-acetyl -D- glucosaminitol 0 0 0 1984026.664 2695585.123 3067480.72 4314905.207 3612586.176 3511966.095 866249.0445 1030594.587 564118.5392 601941.5933 741827.7119 627785.4035 702705.9119 914715.9419 730525.2833 715631.3329 3837974.377 3687164.365 3496218.57
sn-glycero-3-Phosphoethanolamine 0 0 0 626271.3164 1014914.118 895834.531 1204978.362 887491.4241 825703.5277 0 0 1700249.191 2240719.725 2866584.092 2290715.017 3428173.167 3709395.921 0 0 1940256.919 1997032.888 2174215.139
Carnosine 0 0 0 835605.8919 932252.2381 974488.0239 847629.1682 692154.476 1115509.441 1862103.588 6317242.281 2229473.054 2448540.727 2203918.628 1683341.749 2947091.685 2565106.405 7545002.472 7902383.302 2358076.285 2022357.07 2295451.746
sulfonic acid 0 0 0 0 0 0 0 0 0 5712955.585 7917861.827 0 1115148.059 0 0 1737090.139 0 0 0 0 0 0
Met/Phe/Gly 0 0 0 0 716318.9221 0 3598850.492 2768441.879 3037425.605 669407.9925 1071358.398 0 0 0 0 0 0 720688.5444 1046587.151 1409773.293 990615.8873 1367523.444
Ala/Asn/Ser 0 0 0 620499.0405 567109.3734 592082.1623 1297044.35 880415.5064 855972.611 0 1205080.78 529663.9281 843041.89 935126.8666 630825.0732 506768.0927 444316.9325 827626.4326 864831.1842 764686.1564 687672.383 636132.6537
Pyrogallol-2-O-glucuronide 0 0 0 3678760.798 3450328.128 3269397.865 1113755.771 1258121.531 1485857.67 0 0 0 0 0 2690893.622 2888253.166 2610623.002 0 0 2295486.237 2309754.656 2580801.831
N-Acetyldjenkolic acid 0 0 0 0 0 0 0 0 0 0 1577208.823 0 0 0 0 0 0 1583445.335 1829909.079 0 0 0
Phenylalanine 0 0 0 2980013089 2957019864 3045890532 2544921349 2843420137 2661020018 937873051.9 1004360275 498011731.4 458832473.8 385900346.4 376155624 358513727.8 369406448.1 1287888527 1207181649 1734210586 1675678636 1741392416
Leucine 5546014.262 14193856.19 23358191.26 2454788468 2467199708 2512974131 2258075896 2544020861 2512618208 1823373678 1787314771 1367718990 1234755015 1210621803 1400408733 1352995521 1361758544 1968652236 1978400748 1671229114 1624166316 1689769046
Propionylcarnitine 0 0 0 86666538.47 96595856.39 91057911.48 101294808 96026194.39 89824056.36 10425592.69 11074228.01 21341621.64 30439572.94 42941598.25 65065289.07 61351613.95 49812891.51 12370307.72 10326056.71 98645742.2 95010703.93 101612830.5
Valine 48148115.12 65321865.78 50033510.8 1147394266 1212730898 1122154049 1669032232 1542201753 1648651717 842051146.4 844292999.7 485802962.6 433014307.1 360705076.6 340200219.4 346163354.5 359715639.4 963730308.7 960581563 1238426096 1265207042 1259167733
Betaine 48148115.12 65321865.78 50033510.8 794693915.7 1206359539 1141430925 692351619.8 691555298.3 936551731.3 856219863 841331949.6 1010056697 980342575.1 1103431646 1298981297 1276049224 1243143218 851775339.5 845586526.9 977716977.6 999532247 1024322022
Butyrylcarnitine 2240010.005 2503688.684 2272162.317 2171232267 2161193685 2461732011 1568073947 1809851655 1592868783 12929479.43 12397281.43 115842955.7 133222225.3 132380069.5 69473234.52 68198633.44 84973806.19 12714406.08 13528077.14 1012394420 969111685.8 994091835
Carnitine 0 0 1252990.104 771561657.7 760017852.4 745677274.5 1036785695 987180530.7 1044840830 154597477.1 153783745.2 313117193.4 393750064.1 494149723.4 506877169.3 482753542.8 492414959 147704270.8 134598855.9 630174057.1 659423220.9 700733139.5
Acetylcarnitine 0 0 0 201195659.4 278193123.2 281341720.4 188776944.3 183578453.3 167929972 15751369.03 15874116.36 120688060.2 207549581.3 271764221.8 568038159.9 417679826.2 357190742.6 16123051.24 19572298.53 240259022.7 241314886.9 242976742.8
Adrenochrome o-semiquinone 0 0 0 239134356.4 289718091 267190553.6 736849873.3 579313313.5 637380426 256958171.9 351762747.8 215813665.1 217975287.5 224963437.2 136526667 231847661.5 228448593 411707451.6 395449707.1 555734065.9 568751942.2 540564627.4
1,2-dioctanoyl-1,2,6-hexanetriol 0 0 0 247767605.3 197476496 193059881.1 200259900.1 198505440.4 184076891.9 8858559.166 9209506.202 251284918.5 219858576.2 194936762.3 215032366.6 180065485 182129360.8 460966579.1 464603452.5 203328444.9 206671903.6 204920907.8
Histidine 5144878.602 4823307.777 3500401.51 34719386.15 36898808.42 31145958.59 122115883.3 80347618.61 108753857.5 90331522.96 292426487.5 18441377.15 18870014.95 20556124.9 45795601.22 33083941.96 36470708.09 134730101.7 188097587.7 75299476.25 82246621.94 89608898.97
Fulvinervin B 0 0 0 0 0 0 0 0 0 2538740.627 2718681.296 0 0 0 0 0 0 0 0 85820592.78 79994270.4 86040512.42
Lysine 0 0 641529.1827 399473928.5 333260161.7 318361935.8 431344425.3 449199409.7 431145118.5 126181211.5 141603752.6 59221407.61 43265796.14 38774632.68 19399857.95 24503427.88 24534051.49 168956752.5 157484915.9 182803636.4 175739632.8 177930086.4
2-Methylbutyroylcarnitine 0 0 0 373757930.1 451228740.7 466356474.3 358262368.9 294614977.3 298171782.2 5512167.32 4519623.173 68690331.61 97483816.55 139802019.2 166508203.2 169092884.2 149333271.3 3784365.166 4800748.932 223088565.8 228318650 190476375.7
Pipecolic acid 1808883.821 1669049.829 1946068.986 17175072.63 25282926.15 21931358.66 50303628.05 31845335.48 38866643.31 6422171.23 6226170.714 6757036.92 5902495.772 6867994.939 8996428.682 8722663.31 9199209.374 7513935.177 8567038.209 61344983.97 58863367.47 63149989.98
Dihydrozeatin riboside monophosphate 0 0 0 366788349.2 236004515.8 244483790.3 255134144.1 336675842.4 327672656.1 0 0 22153109.75 24169742.64 19489538.34 14869710.01 18386351.25 19904955.99 0 0 50109284.14 47640225.12 68615271.87
2-Aminoheptanoate 1714629.736 1800679.308 1806883.663 185145312.4 220721181.7 231257464.8 229660651.2 174803959.3 186182151.7 8795602.983 8277789.838 29791637.88 45291286.22 60233243.53 76576893.12 74906401.41 65613448.73 9185744.796 7895368.567 145457189.6 154127339.4 151858946.8
aminocaproamide 0 0 0 864118.4911 1069293.224 1125883.976 0 745375.9125 952996.5199 4901916.041 1963485.124 0 0 0 0 0 0 309604.1218 120003.3914 24607353.04 25862320.98 26011112.68
Oleoylcarnitine 0 0 0 210136914.6 226429515.4 248086441.8 267565669.2 260369855.7 207580627.7 0 0 0 0 0 0 928693.8667 0 0 0 99248816.18 100150700.9 102465104.3
9'-Carboxy-alpha-chromanol 6836858.771 8433354.499 7387323.199 128185403 134747341.1 148494177 112801264.8 126837741.6 113672070.5 79997135.88 77854846.34 126774928 133590711.3 155824140.3 201269680.1 167841612.3 200659052.3 69251994.54 72350346.95 129498848.5 119637498.7 116987260.9
Thiomorpholine 3-carboxylate 0 0 0 0 0 0 0 0 0 42996759.79 48552153.57 0 0 0 0 0 0 363364389.9 358078090.7 0 0 0
Palmitoylcarnitine 0 0 0 112781936.9 136504656.7 149988822 162162541.3 186191271.9 137016070.5 0 0 0 0 0 0 0 0 0 0 60595399.32 58650011.42 68517063.9
Piperidine 0 0 2139257.224 135876364.9 135839870.4 133435530.4 133666165.2 151299982.3 159108651.8 102186201.6 99473409.73 76221554.95 68164829.62 62995772.63 73713743.45 70513136.09 67124462.07 106407887.9 107603958.2 82721381.5 81882240.93 85179474.09
dodecyltrimethylammonium 0 0 0 4297484.935 4616907.141 4673700.75 5353302.417 5872745.497 5973276.718 296249303.9 277487859.1 5040113.559 31450598.18 13650540.48 800848.5576 86491693.2 857936.5386 5170233.325 5288006.521 13774138.74 13135751.13 14892840.19
1-Methylhistidine 1868130.888 1562831.755 0 45792581.83 26882773.13 77798271.89 29038144.75 47962634.26 52389420.43 21944733.58 75892197.97 15702012.64 14106197.94 17064877.43 16562479.98 17509622.6 21128148.22 16739182.12 24965132.62 13339411.38 17210086.96 47458157.78
PC(18:1/18:1) 0 0 0 22698033.81 107716450.8 66571711.38 81159754.61 79324224.1 93920251.87 4613521.484 4678632.482 69365012.75 131228633.1 96684097.77 270892040 243197009.9 156786848.7 5376108.882 5603608.777 94631065.21 99722841.25 96558870.89
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 0 0 3359537.601 3890992.19 3504470.836
PC(12:0/20:1) 0 0 0 39464878.86 122209146.9 90216494.92 111101373.3 117426862.1 122691815 38463633.43 38365356.99 53208355.28 80321171.86 63774848.8 114979849.1 104470396 92339238.16 2016374.469 2596724.89 80108629.91 75389124.94 76280189.99
Sorbitol 0 0 0 24608719.12 37641059.68 32034855.12 65047396.4 47813107.94 60709435.01 103070959.2 153480561.5 92584676.35 82262389.53 69188626.09 59366342.17 54297480.28 53578957.23 210401861.4 194141550.4 57284991.4 57056019.67 56183391.71
PC(14:0/20:2) 0 0 0 42516241.35 137522036.1 108452245.4 109169056.1 109965819.8 108320679.6 2262191.835 2391520.558 64923048.66 100589159.2 87664633.02 149027357.3 132676079.3 112841851.9 2912945.861 3102707.714 85533931.29 84369213.74 83149227.82
Arg-OEt 0 0 0 65439665.15 55225123.5 60985401.63 62538513.34 66357501.97 58819994.67 23348724.8 20890326.48 26848233.04 27515114.08 25957105.86 31163807.42 46699826.14 31355799.74 27754602.63 24799585.6 41571312.09 37624436.04 38889778.63
Glu/Met/Phe 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2862079.924 2318152.725 2903926.462
Nalpha-Methylhistidine 0 0 0 36730993.05 37075581.91 36528307.36 36421089.64 37150743.01 30860194.71 57562997.33 57950801.48 43402490.15 43607044.51 44966800.38 53216104.48 52894210.68 55551908.85 58626666.76 60176568.46 57138929.58 57958041.93 54625122.55
Guanidoacetic acid 0 0 0 56876434.08 32127850.46 31232879.85 83454675.74 66260057.66 66646201.38 1771806.896 11651196.3 3321390.268 4347256.859 4356231.935 2307394.379 4736194.622 4769673.168 13130495.4 12729829.3 15780751.8 14711863.35 15522473.32
N-hydroxyisoleucine 0 0 0 23738622.64 25814416.92 25924313.8 60610582.57 40601048.79 58801100.98 37121394.43 34305531.03 30982613.61 28569084.57 30764726.49 35100155.7 40870644.69 38051399.16 29948684.23 29664264.47 45824483.82 43919082.91 43954824.61
DL-2-Aminooctanoic acid 0 0 0 58923177.39 73222684.79 65757107.56 69681811.83 67275271.9 62456585.36 5282276.471 4795673.353 11425867.62 14218556.02 18580497.66 23923913.99 21008210.37 20971794.61 4337545.029 4432868.809 41118017.23 40557395.33 43315020.75
Cys/Met/Phe/His 0 0 0 1023151.798 1248026.032 1122209.172 46976091.75 9585855.967 28056460.55 0 0 6576806.768 10085586.26 14825679.76 1365293.861 20858435.6 18628753.52 0 0 11892661.92 17555288.68 15367060.76
CAPS 0 0 0 64650147.06 66269680.07 58582352.26 38162987.14 50184113.13 39355644.22 105415456.5 106434510.7 113408185.1 99465363.11 96699861.16 112787032.7 104867367.5 114589781.3 87818047.4 88782240.49 65090979.04 61173301.24 64191491.59
Heptaethylene glycol 0 0 0 1323032.433 4578663.513 1792413.402 1685600.552 3318909.45 1817340.093 30037808.64 34299400.13 2642317.128 3380396.031 1604471.155 1088405.71 8559446.225 1156325.613 4775824.449 7216187.61 2942719.866 2740528.079 3093698.532
Octaethylene glycol 1604552.756 1961007.531 1757051.807 1426181.221 2904850.144 1336880.987 1586598.163 3304037.418 1311200.158 25614470.28 28368352.26 1594837.002 2983993.219 1537617.481 748673.9893 6048011.803 952884.0975 4658788.422 4291044.728 2478769.591 2091472.626 1941400.228
PC(16:0/22:5) 0 0 0 6653491.238 22621884.29 16730360.92 20397370.16 19169034.24 24074720.74 2863923.641 3039226.176 7192453.491 7135229.91 2535521.236 9198004.094 8128884.207 7452316.045 2800283.362 3062292.958 13016334 13165513.09 13410557.94
20-hydroxy-fusarin 0 0 0 0 0 0 0 0 0 80612497.22 86153149.58 0 0 0 0 0 0 0 0 0 0 0
trans-Hexadec-2-enoyl carnitine 0 0 0 33849441.17 40783991.24 42706052.96 48800254.84 49355052.45 37899143.89 0 0 0 0 0 0 0 0 0 0 16585122.27 16502212.92 19666441.01
phenyl sulfoxide 0 0 0 0 0 0 0 0 0 44689799.19 59322123.92 72305317.64 74873295.62 88672959.5 67250048.21 82097443.49 80047080.13 42325440.08 40925303.59 33772022.53 35710036.14 40238700.95
Xanthoplanine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4357381.195 4323947.851 4435258.325
4-Guanidinobutanoic acid 0 0 0 21789220.39 27636705.58 32308155.72 38353013.34 23777594.38 25936620.42 19286410.03 19520721.98 30243980.41 37850655.18 40522805.17 80544046.19 86634988.57 68329219.64 20004320.01 20002311.84 46755719.58 45060405.56 43522944.99
PC(16:0/22:4) 0 0 0 5660917.063 22547944.96 14889850.71 16992592.23 16123540.13 18224702.34 3489918.244 4184633.015 5184736.881 5771379.009 3974096.652 7692152.652 7712212.217 5105327.907 5234843.782 6055069.281 12315087.6 10455822.05 11866943.14
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
stipitatonate 0 0 0 5217123.981 4409730.997 7920908.304 11228028.67 13198185.62 7885707.036 8835062.589 2943619.521 4865311.687 5290868.494 6263288.098 3649287.319 4890824.603 4866469.26 1981378.396 2377478.812 4706275.743 4614221.14 5033591.139
PE(15:0/20:2) 0 0 0 20417579.21 49031524.94 47588007.38 41367915.63 46723948.57 38274448.5 0 0 12588742.87 15630401.56 16241651.88 19544700.57 14040382.74 15043220.92 0 0 24855085.68 24206010.82 24169987.89
PC(14:1/22:2) 0 0 0 13776500.17 52917305.76 38810758.11 41097173.41 37834095.78 40388831.13 2480874.797 2081350.316 14739228.65 21263172.51 19595557.18 37461025.74 31230987.58 24373009.91 2615726.224 2204430.457 26529742.22 26071506.72 26981749.53
Pentadecanoylcarnitine 0 0 0 9536390.426 13575314.01 10275894.33 18307343.08 15959317.62 17211553.29 1594574.031 1304432.775 9914809.942 10382710.13 7758555.476 9879642.417 9179703.269 8099400.706 18153501.01 18515415.81 10568665.33 9776344.454 11079600.85
norcisapride 0 0 0 2428234.287 1473603.661 1823544.616 2279718.107 2420724.938 2681212.763 833957.6753 817371.0466 845528.2785 653789.2824 815144.1939 0 655368.6649 0 847370.2612 728061.8905 877342.8101 862129.3561 752788.3985
LysoPC(18:1) 0 0 0 8872159.199 6831549.543 8264796.883 9255091.183 11281169.97 13815069.96 41901368.39 42323657.66 7040263.782 5608571.973 7612802.431 10337295.6 9669720.204 9271207.207 49228078.95 52784875.37 7334118.168 7338237.6 7843415.934
Ne,Ne dimethyllysine 0 0 0 19498092.58 14231037.65 15459896.54 26072976.82 26387143.67 25852927.74 6926389.674 7924000.184 6959744.15 6323198.402 6098123.981 6115689.671 7804573.054 5965928.597 10394492.48 8861805.504 9122535.422 7915205.896 8803116.809
Ile/Thr/Ser/Ser 0 0 0 6012363.433 1891884.803 1426039.85 13164268.33 14627644.32 25470588.61 1077242.923 970315.6518 0 0 0 0 0 0 1194159.541 1232874.946 709282.5596 948733.0299 877752.5669
eicoseneoylcarnitine 0 0 0 24049948.87 30789891.21 34039609.87 35085509.48 37144821.51 27906103.3 0 0 0 0 0 0 0 0 0 0 13013170.67 13479234.64 13824083.66
PS(22:5/22:5) 0 0 0 0 2023895.69 993651.3298 5269316.638 4735235.128 6653704.752 0 0 1740230.563 2021284.033 1251883.08 1331815.189 1555450.163 1450301.888 0 0 2585504.87 2487033.044 2449341.359
Indoleacetaldehyde 0 0 0 18569235.26 14974189.57 15390101.97 33367295.12 23014575.96 24490878.16 0 0 14195038.19 13821734.79 8328138.719 8106785.955 10079166.42 10460526.21 0 0 9321553.659 9655457.911 8881899.029
2-Diethylaminoethanol 0 0 0 3495896.891 3623328.106 6186433.236 10892414.65 6813522.089 6232340.431 2257513.696 2788852.242 2890789.339 2068706.335 2024511.23 1296330.346 352114.7152 1989284.174 5382500.241 5426497.307 4342958.112 4114646.005 4092326.334
PC(16:0/22:6) 0 0 0 4285247.327 11744721.21 8396832.552 12836179.92 12657574.36 15073349.77 1994050.525 1907297.028 3540263.484 3840349.71 3240361.077 4593830.31 3632706.792 3858897.616 2281239.813 2339565.89 7522679.937 7504388.042 7801139.577
PC(14:0/22:4) 0 0 0 6850498.946 21605011.2 17431381.18 19545805.59 20425086.73 21504082.22 2058413.252 2249116.543 7552935.849 7093236.234 6687449.176 8328362.601 6900285.019 6232529.564 2312087.299 2477654.433 12261221.61 12209075.56 12326453.76
PE(16:0/16:0(9Cp)) 0 0 0 13643441.64 29512414.43 28977696.79 27704211.31 28670257.65 23809839.44 0 0 11413508.26 15027603.32 14090510.66 14988456.08 13753676.46 14119463.15 0 0 15792026.96 16975996.68 17390125.39
PC(18:1/22:6) 0 0 0 2393127.894 8515227.176 6014094.992 8308395.719 7697369.365 10468871.11 0 0 2961119.882 3237583.703 2737707.655 5373304.168 5330060.091 4285571.464 0 0 5870604.143 5247220.68 6737599.632
Fructosamine 0 0 0 1599308.735 2053888.832 1848101.861 7760303.758 3775747.224 6880692.975 19322829.2 54366508.01 30022411.28 26218836.76 21475023.42 7423786.399 23257609.42 17751821.5 39392059.86 36510333.17 11511245 11392061.11 10537221.73
N1,N8-Diacetylspermidine 0 0 0 0 0 0 0 0 0 0 0 30388014.07 31737229.4 33703935.38 54453303.56 49045098.98 40328282.17 0 0 14370788.06 14571012.92 15124245.38
N(6)-Methyllysine 0 0 0 14687145.42 12395288.46 12673058.69 11574605.03 14272937.53 13417153.16 4247923.495 4373950.619 4264885.957 4299449.701 3413935.21 3757444.58 4354699.172 3798344.758 6119954.63 5289837.851 6914889.013 5155580.166 5784844.118
Pyridoxal 0 0 0 30422707.67 26985075.32 31362815.96 16329087.76 19307871.01 14544892.07 783077.1994 666679.379 11056307.19 19279805.62 20640864.54 17545372.32 15545307.66 16923396.67 627416.2322 0 27082556.87 24219953.05 26762336.63
5-guanidino-3-methyl-2-oxo-pentanoate 0 0 0 6588046.939 5385562.611 4480881.013 21704613.61 18325373.61 22176666.36 2589590.851 2624592.759 0 0 0 0 0 0 4065008.574 4720747.751 1083957.041 1165863.51 1365869.067
Dimethylglycine 11564715.57 13045315.79 11805897.13 15183216.8 14339350.11 13548015.94 21375816 18671355.25 22309517.08 27753506.45 28916150.3 19697524.09 18643750.49 18247121.21 16630335.07 18799292.51 19410159.1 21480394.26 22655336.13 17313289.82 16767131.12 16933988.1
3-(Cystein-S-yl)acetaminophen 0 0 0 11012302.78 23713823.02 32556712.88 790230.2279 869917.3724 0 0 0 4261493.168 4444345.834 4800056.102 5456069.967 8827001.438 7531369.704 0 0 3157580.063 8265046.313 16969881.6
Arbutin 0 0 0 19792260.76 15050482.38 15831737.98 20918984.66 22966262.81 20372661.52 23991621.76 22647873.17 23286536.72 18100010.83 15674865.98 11700578.36 16811103.87 17450359.01 31979979.42 27993535.53 14835351.76 14661239.56 14629385.77
2-methylaminoacrylate 0 0 0 2600674.865 2932565.011 3017445.32 9543867.782 4837710.728 7624906.845 7835896.726 9407723.057 10171100.95 12956071.41 10616022.07 4525223.244 8047336.033 7535506.574 20737643.93 19224953.81 9571088.049 10639038.89 8852755.494
benzodiazepinedione 0 0 0 1333345.719 623432.3266 625563.4578 16661971.81 6057216.296 20539824.14 1384210.086 2001557.265 0 0 0 0 0 0 2257168.954 2038612.489 632786.2954 635550.0079 735086.5175
Indoxyl 0 0 0 17507401.63 15797820.31 14824079.15 18573981.85 20722748.15 19444212.62 9114424.773 10428765.7 4821340.203 4394020.192 3593067.446 2967674.821 4263938.542 4279955.522 10306567.81 12962850.6 10777032.91 9380621.17 11488486.79
Linoelaidyl carnitine 0 0 0 16058969.51 18546395.93 21064490.54 16602827.1 20623771.11 16223399.65 0 0 0 0 0 0 0 0 0 0 7768768.087 8662165.246 9117083.089
Desmosflavone 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
3,4-Dimethyl-5-pentyl-2-furanundecanoic acid 0 0 0 4697266.507 5468469.206 5678451.018 7117989.877 7259996.534 7509293.078 0 0 5147655.738 4376603.405 4059217.173 5045228.818 4059555.983 4600290.798 8599920.331 7766460.075 4577913.347 4476328.835 4513081.113
N-Desmethylaminopyrine 0 0 0 9340303.252 13342555.9 12301501.59 12954714.65 13821042.59 13111039.37 26954492.05 28461001.92 33831689.34 32585150.73 30261434.17 37048833.55 30155807.82 32357786.98 24810828.6 25329510.14 21593211.2 21230357.81 20955673.29
Slaframine 1604309.12 2124399.639 2257618.457 6013421.146 7793261.181 8636916.251 5604023.501 5644071.507 4996572.823 2309847.62 1766191.571 2989769.288 3130877.645 3720221.191 4713491.118 4831450.852 4292554.423 1833565.686 2201823.851 5747260.962 5465093.763 6016201.484
5-Methylcytosine 0 0 0 848814.495 629230.2187 616329.9545 807557.9836 718037.0589 899664.4379 1568647.4 1760516.885 0 0 0 0 0 0 1912132.18 2265617.728 937699.8348 959679.4866 1022917.556
Isoleucylproline 0 0 0 6470934.484 5853044.809 5685385.347 6518905.443 5888472.707 6427413.271 5120782.193 5641912.347 4666752.936 4128044.865 3938577.312 4651639.591 5556039.958 5028662.624 4831656.45 5495585.916 4939292.913 4456791.725 4371701.12
2-O-Methylcytosine 0 0 0 16398038.32 14536649.15 14754409.33 16117302.02 17924885.6 16219659.64 0 566641.7062 486598.7274 0 0 0 0 0 0 900749.3592 6870663.967 6320887.22 7292823.38
Ergothioneine 0 0 0 1205132.12 1782335.867 1564728.026 8962704.793 3697795.811 6061095.441 0 0 0 0 0 0 273201.7381 0 0 0 4772030.509 5489080.151 5390260.146
N-acetyl-L-2-aminoadipate(2-) 0 0 0 8127517.719 11299060.09 11222789.74 15701846.35 16401260.37 15347296.95 4089752.607 3985895.618 4894514.612 4891750.26 5074703.871 4781977.555 5094443.741 4489802.497 3845667.624 3355956.507 13500573.12 12150313.25 11292990.62
PC(MonoMe(11,3)/MonoMe(11,3)) 0 0 0 1060421.654 6989769.404 3980182.134 7380134.173 6535494.734 8200120.364 0 0 3216282.101 6111491.89 4846420.485 11446380.36 9303527.529 7106229.119 0 0 5668198.538 4958684.621 5698459.201
3-Aminobenzenesulfonate 0 0 0 1286783.34 1892779.511 2857402.439 696583.0963 759614.7872 762340.3406 0 0 19599478.72 13625485.16 28032140.06 17234355.89 16925241.97 15996336.02 0 0 8111804.579 8003843.506 8102036.805
Tetracosahexaenoic acid 0 0 0 0 0 0 0 0 0 25978473.8 30484936.91 817176.8443 2713904.396 1005518.859 0 5868454.118 0 0 0 919225.3839 1130010.437 1164546.298
1,6,8-trimethylallantoate 0 0 0 6820335.17 4528481.878 4989503.005 7653831.622 7650016.486 8023286.242 16313410.68 16779538.97 10827876.51 8879710.638 7401800.824 7199606.215 7960138.608 8351746.738 17853602.3 18507224.89 5915938.292 5770670.06 5868425.955
FA (13:2) tridecadienoic acid 7441350.953 7735225.672 7710233.318 4401215.696 2247218.319 4428096.189 3873762.336 6836422.605 5208223.526 19311300.62 19556391.08 4780166.944 5466222.121 3111772.66 3385076.125 2657443.215 1854592.181 9687029.286 12524808.52 3303048.016 2980737.299 2996365.985
Methylimidazoleacetic acid 0 0 0 9528637.246 7741984.434 6478981.642 10925499.65 11973607.37 14320028.25 13933699.44 11750472.86 15009415.51 9498564.848 7739617.009 8484256.149 9912008.897 9877739.394 11272665.46 11427396.88 7210663.563 7524402.654 7188186.758
Tiglylcarnitine 0 0 0 1001356.892 992743.1411 827187.3728 602135.1087 807536.4281 952181.6755 772081.9142 467735.0472 2235717.52 3131869.722 6204592.566 8506620.343 7428494.335 7399284.38 793671.7333 688691.0437 2909243.876 2732357.863 2296143.625
Glutarylcarnitine 0 0 0 11519891.7 10863775.01 11889807.94 13273658.66 14038636.41 10903850.07 926536.2948 708852.6158 520469.1115 422242.9359 559864.0995 0 542273.9164 696118.454 1027479.444 1015050.875 5433302.571 6042604.548 5778768.665
Ala/Phe/Lys/Arg/Arg 0 0 0 440860.0638 1148966.303 1441246.53 603650.7504 538061.9154 734472.4417 0 0 0 0 0 1729828.256 1252128.443 1142586.18 0 0 1011094.255 1396262.27 1015622.679
N,N-dihydroxyhomomethionine 0 0 0 0 0 0 0 0 0 25975352.08 24643018.28 1542190.41 2644469.67 985541.4621 0 4076620.431 0 4170093.412 4656559.978 666908.1596 980720.3285 715610.9431
Phlorin 0 0 0 6191952.122 4737302.067 4149532.012 11921272.48 13071058.82 12606216.5 0 0 0 0 0 0 0 0 0 0 2584090.536 2613217.864 2093068.062
HETE di-endoperoxide 0 0 0 7393020.589 18225621.62 6864893.994 4210283.203 10314232.78 3743208.184 5137782.331 4884916.031 7515351.73 7674780.079 4661622.996 9742988.274 7344529.675 3500345.887 9831198.396 8690499.805 5878302.275 5771452.29 6368210.681
Glutarylglycine 0 0 0 591916.4659 0 557938.5628 0 0 0 15902328.44 15102367.72 21589387.17 17351895.67 19860384.84 19420317.92 17984218.62 23525882.22 9723553.754 11694389.6 4306639.427 4096986.403 3890295.642
Ala/Thr/Ser/Tyr 0 0 0 1583856.762 0 0 6663567.286 9037570.392 12150128.95 0 0 0 0 0 0 0 0 0 0 0 0 0
Dopamine quinone 0 0 0 7438604.352 7204345.352 7499998.231 11092843.36 10714885.67 11105467.62 0 0 0 0 0 0 0 0 0 0 2121492.758 2140353.049 2330631.695
Imidazoleacetic acid riboside 0 0 0 3675123.233 5226042.189 4378296.061 10976284.46 5776128.415 9830796.311 1715186.575 1656849.44 2003626.025 1723062.812 1776897.065 1374296.999 2048256.629 1701334.023 2042938.555 2341644.468 7651682.824 7029271.247 7983238.024
N-hydroxy-L-pipecolate 2094458.964 2058629.955 2886452.177 2464727.024 3314443.189 2847431.819 8361469.058 7134138.517 7833413.345 17927191.07 18161094.49 14568150.7 15121685.9 11318910.06 9824176.388 12746827.28 12042770.14 19725503.61 18816165.33 11383244.93 12004270.15 11213989.29
CHAPS 0 0 0 8471600.738 8470336.749 7411657.545 4598046.1 5676202.428 4546982.186 15297096.17 13625433.96 17074027.82 16253143.05 14978182.99 18747194.27 14954566.64 18198340.2 8408027.382 7911283.02 7524753.529 8111427.393 8075395.072
Phe/Phe/Ile/Met/Pro 0 0 0 0 0 0 0 0 0 11027813.26 10160183.35 0 0 0 0 0 0 0 0 0 0 0
1,2-dioctanoyl-1-amino-2,3-propanediol 0 0 0 5984735.398 7834642.48 9015484.727 10078374.3 9282113.826 7958060.09 0 0 0 0 0 0 0 0 0 0 3048388.518 2919540.329 3750944.071
PS(18:0/18:0) 0 0 0 0 5344953.578 2870552.439 2379338.167 2484667.635 2697300.5 0 0 2079275.798 5446443.275 4902299.249 20003922.26 18953974.19 11062440.85 0 0 4569920.454 4557522.188 5082322.717
3,4-dichloro-tridecanoic acid 0 0 0 651161.5928 545472.7681 456106.2626 7668588.35 3150626.178 10344978.69 0 1154594.874 0 550020.1267 0 0 0 0 1005294.924 803360.0034 654505.1794 1009912.762 832912.9867
3,5-dibromocatechol 0 0 0 12086097.35 0 0 0 2869451.965 432000.5274 0 0 0 0 0 0 0 0 0 0 0 0 0
hydrogen acetylphosphonate 0 0 0 1292913.114 2254921.25 1969321.102 9097846.988 5121348.929 7185735.395 0 0 6751341.224 8421786.354 8276996.287 6819946.358 11371960.49 12713954.71 464683.0666 489593.0646 8483330.839 10089985.96 10534526.16
1-Isothiocyanato-7-(methylsulfinyl)heptane 0 0 0 7587860.216 4590745.059 4987523.144 8645568.412 9860197.246 8528703.33 15283284.36 17377525.36 13456536.1 11674279.89 9933047.476 9549656.38 10838169.51 9591927.942 19445185.99 17436647.73 7904657.924 6810589.384 6033994.934
Maximaisoflavone B 0 0 0 0 0 0 0 0 0 1494314.655 1032751.341 0 0 0 0 0 0 0 0 11868603.82 11466443.44 12687688.56
5,7-Dihydroxyflavone 7-benzoate 0 0 0 1981620.712 2251717.314 2091523.967 9404826.77 3779689.464 7260605.836 2442242.524 0 0 0 0 0 0 0 0 0 1989296.31 2064199.607 2365842.916
trans-2-Tetradecenoylcarnitine 0 0 0 5341305.565 7373439.292 7479341.086 9386808.175 8483585.516 7978871.885 0 0 0 0 0 0 0 0 609064.7389 0 3223387.775 3128521.596 3532367.558
2,2,4,4,-Tetramethyl-6-(1-oxopropyl)-1,3,5-cyclohexanetrione 3796601.813 4160002.99 3533800.803 2429295.234 2448860.662 2310677.871 2594035.267 2613028.383 2276947.28 2386169.633 3041051.647 2386918.89 2187794.575 2332548.191 2293434.257 2272996.625 2592562.464 2142324.673 1452644.432 2782147.05 2733946.89 2438639.821
Adenine 1473612.575 0 0 5606961.659 8364682.272 8493332.54 8933354.065 10583624.85 8701288.648 877110.0313 1039416.145 3864333.087 4411887.922 4264586.672 8318753.092 6748362.969 3456172.121 1137093.231 1229962.299 4661653.207 4549588.94 5251601.475
7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone 0 0 0 2565451.615 3425208.42 3216319.065 3477184.748 2587554.372 2889899.934 13136248.33 12316094.26 15602766.5 13126997.21 14653916.9 17323717.52 14382695.36 15102839.37 12031837.43 12572758.14 5406153.448 6267876.317 5814594.708
N6-Acetyl-N6-hydroxy-L-lysine 0 0 0 3431279.826 2222171.985 2147681.709 2393171.196 3026367.773 3191982.304 4505254.925 4574344.427 2830918.06 1713009.866 1338402.27 944788.0709 1407439.668 1376651.543 2564229.406 3662679.017 1663767.014 1749087.958 1491699.055
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 5927098.781 7616586.753 7511929.679 7677948.912 6005778.235 5474625.821 0 0 279054.6629 509862.1249 1048293.134 2027777.898 1856876.331 1493412.964 0 0 3625480.951 3476089.624 3592916.061
glutamyl-L-alaninol 0 0 0 567058.8677 674511.4215 0 1714220.213 1451005.237 2045719.271 3047653.405 4414533.017 2448205.057 1355925.229 1107926.731 0 890763.1081 896293.52 4056472.571 3635834.109 1406298.703 1820391.101 2079458.793
Hydroxybutyrylcarnitine 0 0 0 4495432.114 5735490.846 4994595.058 3446874.345 3338317.783 2772796.808 0 0 1789696.032 2479421.369 3903301.703 4177766.454 3281813.715 3036846.484 0 0 2756423.126 3273586.121 3210757.703
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 4089613.722 8896760.036 11222604.46 2121915.441 3399034.367 2527613.848 0 0 10397807.05 1451626.331 10232934.72 3451863.908 8295194.833 3140843.217 0 0 5201822.421 4749334.827 5241102.085
4-Hydroxyglutamate semialdehyde 0 0 0 4000896.49 3309427.823 3631331.978 7342857.692 5337369.679 5238419.517 0 492627.3337 770968.5423 716804.2663 748838.7734 638390.6923 665123.935 698522.6731 614209.8615 573177.7688 7114453.306 5909044.621 5957742.313
Imidazoleacetic acid 0 0 0 7207650.502 6934105.788 7113559.842 6634834.078 7516813.208 7398854.573 1547855.126 2197535.478 1887803.584 1551858.46 1857820.436 2948473.134 3771428.866 2726803.173 1463361.728 1477936.703 4052852.75 4119119.85 4174618.026
benzenamine sulfate 0 0 0 4028038.623 4001879.216 4123439.766 2490103.343 2811062.796 2367237.035 0 0 2109639.059 2292098.358 2601668.717 3193901.273 2990892.59 3125529.571 0 0 2991710.855 2925857.208 2528852.045
Triethanolamine 3356187.632 3275337.995 3925416.14 1612131.434 1872967.749 1308199.719 1418012.727 2510976.48 1547399.501 2258323.306 2481610.709 2185754.589 1159839.267 1250135.243 1703525.795 1554970.39 2053487.105 2081429.072 2296390.428 1524950.025 1528632.507 1552188.691
triethylene glycol 2459716.637 2432363.143 3172000.456 4392704.103 3113778.33 4755935.374 4021892.492 3290869.373 3230682.863 3787037.77 4062912.548 9826071.77 6538627.789 5642405.84 10972759.35 6609615.189 6873855.304 2804732.072 3148252.222 2851348.451 2049498.132 2100676.482
N-(2-hydroxyundecanoyl)-4,8-sphingadienine 0 0 0 2503058.52 4743815.416 3001674.309 5721337.761 6241199.534 4536725.32 0 0 0 0 0 0 0 0 0 0 2040998.813 2111840.905 2179465.243
Targinine 0 0 0 3641303.186 3015940.514 3363901.71 3662598.065 3495832.957 3519046.484 718618.3701 801279.3797 1385820.06 1159553.029 1099719.943 1275263.674 1485448.611 1351010.111 932538.9411 922127.2505 2012766.269 1930236.678 1984521.762
metoprine 0 0 0 4809483.457 4864911.526 5321504.163 5652935.714 5352853.463 4663947.04 5464014.218 3698108.222 3767329.509 3785647.694 4779775.827 2785151.755 3505298.819 4040289.83 5123240.169 5800123.288 4188924.342 4755060.081 4169082.586
Methyl cinnamate 1188350.074 1076156.716 1249119.595 1402946.047 1554544.167 1246821.051 1301270.447 1530990.131 1184570.685 1553097.197 1708889.049 1455932.657 1571089.816 1248981.02 1780977.652 1362016.315 1376308.947 901651.5991 1131628.589 1834177.54 1375243.916 1349458.659
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
Acetylcarnosine 0 0 0 0 0 0 934777.9929 478220.6767 985056.5047 6139872.509 9640479.048 1930869.283 1440172.059 1315744.544 0 1311531.945 1215617.464 9209705.147 9590202.87 0 659405.3303 774378.5981
3-(methylsulfanyl)acryloate 0 0 0 2339134.385 2144449.747 2261860.565 3922603.81 3100882.905 3558020.424 3119067.184 2883405.692 3075066.272 3550857.877 3059684.447 3682608.324 4919041.974 4371063.724 2822348.466 2761097.526 3875787.802 3588499.637 4014592.663
Cytosine 0 0 0 0 878103.0573 834031.8692 803958.4391 527873.2395 806900.4857 8943592.856 9379419.86 866331.0929 637678.4591 617586.313 1585253.744 2264809.139 1701250.134 7603862.88 7437488.868 715453.8971 842361.222 539211.5546
Gallagic acid 0 0 0 2018536.303 1598705.78 2298854.887 3322348.092 2606128.932 2771320.738 0 0 0 0 0 0 0 0 0 0 0 0 0
N2,N2-Dimethylguanosine 0 0 0 3657547.635 2504693.039 2950835.178 3308605.992 2921346.275 2591428.795 946233.7076 752064.2954 1118018.276 1586516.831 1584508.474 2075986.336 2754314.961 2564371.615 948731.4863 766533.8385 2017387.401 2070282.293 2240060.348
Ile/Lys/Pro 0 0 0 849822.8448 882596.7776 775507.7644 722683.0388 696935.1321 645091.2683 242631.0969 196012.4558 814220.4827 987177.9973 1347760.21 1974087.148 1452097.579 1600373.352 0 0 1007848.143 853394.0647 871194.6379
Glu/Ile/Pro/Pro/Tyr 0 0 0 2825991.886 4162707.536 4255313.543 2602426.438 4036940.627 1806236.345 9292847.685 7743957.243 4302305.584 3796850.62 7229024.747 3352416.708 4104507.94 3561157.76 8379017.471 7192333.816 2919564.62 3278808.909 3318086.827
biolumazine 0 0 0 4484140.444 4792292.015 5415932.107 4459647.807 3564441.099 2888485.565 0 0 0 0 0 0 0 0 0 0 2402651.012 2359634.66 2567783.061
2-Amino-5-(methylthio)pentanoic acid 0 0 0 2358481.768 1933288.228 1828605.712 2593954.814 2611391.268 2362156.539 1540048.245 2283261.932 1283816.666 1187189.389 801844.1214 939546.5903 849327.8526 952089.3756 1441823.802 1518362.338 1400693.523 1279561.289 1500647.594
8-Oxocoformycin 0 0 0 4542306.38 4465798.172 4274623.721 4364835.083 4553015.318 4079817.616 3595624.118 3335295.631 3155067.306 3748861.016 3203693.657 3039066.198 3832083.649 3640320.105 3767080.598 3769316.457 2592772.321 2792279.648 3616235.958
5-Acetamidovalerate 1913217.368 2005326.633 1517764.894 4217063.134 5241901.138 5381454.46 2882550.165 2920416.087 2638080.197 793842.1605 737228.145 1123774.853 1188240.532 1610442.286 1741100.91 1970862.206 1884923.414 751262.4779 770065.9455 2755896.43 2813580.936 3626683.432
N-a-Acetyl-L-arginine 0 0 0 444015.5377 597850.1877 402284.6427 1769221.102 1190295.239 1697711.827 1393711.359 1781935.096 1118149.227 1128306.456 1363516.312 1121034.714 1483242.405 1508935.719 2078112.317 1780789.692 1331064.996 1488633.103 1592014.346
N-(2-hydroxytridecanoyl)-4,8-sphingadienine 0 0 0 980506.3082 2520952.337 2566100.331 4231382.72 3602197.371 3961161.531 0 0 0 0 0 0 0 0 0 0 1096602.872 1303032.63 1150450.466
2,3-Diaminosalicylic acid 0 0 0 521362.117 568494.5435 621794.9805 448949.879 542819.6618 371424.9844 0 0 0 503811.1222 478690.1396 584040.0528 560193.023 429057.975 0 0 487339.7286 366299.728 450730.8676
N-(2-hydroxypentadecanoyl)-phytosphingosine 0 0 0 3438591.445 1332251.989 1812755.933 994917.9 1121120.104 770785.8176 7612166.8 8170090.135 3666460.797 2184798.533 3538521.633 2554296.565 2071700.386 2455755.499 7213131.27 6426338.736 1779731.715 1402016.946 1118328.887
Glu/Ser/Val 0 0 0 527047.0391 0 0 2005317.219 1847348.537 3782766.857 0 0 0 0 0 0 0 0 460165.8554 459218.6582 0 0 0
Duloxetine 0 0 0 269140.054 0 0 320451.3008 244240.5888 235077.1816 892054.3634 2831573.99 714585.2411 809792.9043 469605.7189 452742.0298 544715.9293 495943.0818 7156867.503 5052644.794 365459.1107 286192.3922 399797.413
Asp/Gly/His/Pro/Trp 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6463778.229 7048273.926 0 0 0
Oxomemazine 0 0 0 237910.3807 0 0 2412433.028 1803012.31 3733789.181 0 627600.7652 0 0 0 0 0 0 0 0 0 0 0
Secologanate 0 0 0 628972.4699 0 0 2154480.067 2218733.248 3676667.65 0 0 0 0 0 0 0 0 0 0 0 0 0
Isoputreanine 0 0 0 1760721.492 1198292.554 1286734.83 2313266.089 1811910.656 1633188.271 1666022.186 3588386.018 1620241.418 1416603.657 1300723.494 901898.8431 1424751.8 1059710.999 4303539.906 4240504.3 1050224.024 1119115.495 1196615.551
PS(20:1/22:6) 0 0 0 0 2335981.563 1125328.473 2271752.43 2293790.076 2835328.065 0 0 0 0 0 0 0 0 0 0 956007.6437 922038.6586 1017468.575
3-hydroxypyridine 2084974.445 2587588.276 2189051.495 4009646.415 3073796.877 3127303.979 3104603.011 3703638.408 3633189.877 952981.1738 888551.3002 881558.5182 915600.7703 777976.6673 1025195.158 824494.8184 871028.7445 990410.8895 835196.7319 1565975.78 1314826.501 1604178.027
Folic acid 0 0 0 2404052.829 1650062.093 1701170.571 3449240.898 3228279.676 3175886.023 1050332.583 1571401.127 899458.6535 928074.9893 637372.9818 570066.3391 678161.435 432896.6812 1858883.536 1594429.02 2450953.306 2223331.383 2265560.941
N-hydroxyvaline 0 0 0 0 0 0 414488.8606 435683.5708 0 6216909.405 6886441.287 0 0 0 0 0 0 0 0 0 0 0
PS(16:0/18:0) 0 0 0 326798.0331 3669131.356 2214364.083 2162950.628 1931961.458 2203146.791 0 0 1104263.786 2828113.274 2379321.318 6472062.441 6345784.935 4030331.888 0 0 2344774.159 2516103.923 2448787.652
{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 6751357.648 0 0 0 0 0 0 6198262.064 6045773.133 0 0 0
2-{4-[-1,2-diphenylbut-1-en-1-yl]phenoxy}acetic acid 0 0 0 1824580.376 1057793.629 1783368.276 837383.3123 1919345.9 684662.2023 2269508.733 2591529.787 1706381.392 1377358.965 1144106.903 0 1103172.843 1621034.283 3045312.938 3861947.975 1304004.577 1490805.632 1034342.859
N-Acetyl-D-glucosaminate 0 0 0 0 0 0 2933933.368 1032321.604 3383434.422 0 1553777.745 0 0 0 0 0 0 1993388.916 1926490.894 0 0 0
2-Heptenal 0 0 0 0 0 0 458842.0042 457495.0354 0 2293038.923 2111121.287 0 0 0 0 0 0 6405677.489 3791084.966 0 0 0
Dehydrophytosphingosine 1880009.517 1506996.486 1586192.406 2385713.045 2123104.461 1646713.964 1375840.107 1987940.419 1119654.856 2676111.143 3441720.86 2532771.47 2079791.573 2456153.688 2394061.918 1556114.509 2840092.863 6302213.438 5548326.086 2213023.011 1948285.413 1971235.029
4beta-Hydroxyobovatachromene 0 0 0 469561.7178 670324.6123 646746.0659 3136769.619 2261456.418 3099471.483 0 0 0 0 0 0 0 0 0 0 1203661.261 948272.6677 915034.826
tirandamycin E 0 0 0 0 0 0 0 0 0 5888545.854 5942001.319 0 0 0 0 0 0 0 0 0 0 0
Arg/Thr/Pro/Pro 0 0 0 713024.9074 0 0 1416353.711 2475247.408 3045754.563 0 0 0 0 0 0 0 0 0 0 0 0 0
N-acetyl-9-O-acetylneuraminate 0 0 0 1553804.878 1989781.433 1881285.283 2665389.511 2457695.204 2161765.101 0 0 0 0 0 0 0 0 0 0 916111.5381 1130433.947 1267056.185
Cys/Asp/Glu/Pro/Thr 0 0 0 1178753.943 568772.0476 434794.1519 2071149.15 2444049.859 2653816.083 0 0 0 0 0 0 0 0 0 0 0 0 0
Lenticin 0 0 0 584243.9429 624646.0415 1084763.912 676944.2698 761816.2428 577423.2333 0 0 0 0 0 0 0 0 0 0 506316.7728 394707.4305 514623.9453
Alanyl-Serine 0 0 0 759506.6871 625181.3877 800816.3438 923517.2818 827561.8194 869595.8818 3801072.647 3849386.471 2973171.391 2335824.399 1789101.775 1511903.428 1937497.309 1900704.723 4764339.146 4022887.462 1114207.564 1273103.538 1395908.876
3-nitro-2-pentanol 0 0 0 676982.6804 1029011.165 903639.2049 1578342.398 1284426.218 1687524.571 969366.1205 863870.2218 673011.6226 696281.7325 772438.2802 839740.308 838808.8013 829555.7157 703587.6279 725045.2178 1125001.169 1351943.366 1253929.085
tembetarine 0 0 0 984833.4655 731080.5801 650221.4853 1074758.492 946956.2004 836662.2787 3543144.13 3716790.868 2875246.712 2627168.207 2136724.931 1431892.886 1811638.273 1786186.556 4571824.512 3959864.837 1311253.359 1004401.096 1034622.063
ATPA 0 0 0 3442819.99 2160601.963 2444170.116 1961550.704 2070496.243 2079896.38 531686.1839 458044.3006 723381.7281 612344.7227 730776.5822 842477.9816 453421.8729 813507.2028 660327.1423 571597.1882 1247728.258 1367764.987 932642.9916
deacetylcolchicine 0 0 0 0 0 0 0 0 0 762937.167 3177874.985 0 0 0 0 0 0 4034623.954 4431425.564 0 475756.9634 0
furaneol glucopyranoside 0 0 0 239526.223 0 0 2159002.173 1188567.634 2344783.845 0 0 0 0 0 0 0 0 0 0 0 0 0
Asp/Thr/Asp/His 0 0 0 0 0 0 0 0 0 3494496.309 3577616.545 0 0 0 0 0 0 4041402.394 4318525.713 0 0 0
Ala/Glu/Glu/His/Arg 0 0 0 1544040.772 1112671.91 1187218.731 1958663.327 1504255.82 1519202.136 0 0 0 0 0 0 0 0 0 0 530983.4038 372528.1901 470427.7002
N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]- (S)-alanine 0 0 0 0 0 0 0 0 0 1019521.4 1081393.13 0 0 0 0 0 0 3444937.136 3675718.006 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 2079604.713 0 0 0 0 0 0 2346520.415 2217924.894 0 0 0
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name retention time Mass KEGGid Lmid InchiKEY HMDBID
2-Hydroxyundecanoate 4.278960845 202.1564113 0 LMFA01050034 MNRBGFKCVTVNBA-UHFFFAOYSA-N HMDB0059736
2-Aceto-2-hydroxybutanoic acid 11.83429003 146.0575358 C06006_C00659 LMFA01050501_LMFA01050383 VUQLHQFKACOHNZ-LURJTMIESA-N HMDB06900_HMDB0006900
Creatine 14.39598525 131.0695056 C00300 0 CVSVTCORWBXHQV-UHFFFAOYSA-N HMDB0000064_HMDB00064
Glycerophosphocholine 13.80186622 257.10264 C00670 0 SUHOQUVVVLNYQR-QMMMGPOBSA-N HMDB0000086_HMDB00086
Proline 12.42044413 115.0634803 C00148_C00763 0 ONIBWKKTOPOVIA-BYPYZUCNSA-N HMDB0003411_HMDB0000162_HMDB00162_HMDB03411
4-Oxoproline 10.39377421 129.0422838 C01877 0 HFXAFXVXPMUQCQ-UHFFFAOYSA-N 0
Phosphorylcholine 14.7695594 183.0661606 C00588 0 YHHSONZFOIEMCP-UHFFFAOYSA-O HMDB0001565_HMDB01565
Pyridoxine 7.559839972 169.0739785 C00314 0 LXNHXLLTXMVWPM-UHFFFAOYSA-N HMDB00239_HMDB0000239
Glutamine 15.06112101 146.0692458 C00819_C00064 0 ZDXPYRJPNDTMRX-VKHMYHEASA-N HMDB03423_HMDB0000641_HMDB0003423_HMDB00641
Creatinine 9.321011847 113.0590525 C00791 0 DDRJAANPRJIHGJ-UHFFFAOYSA-N HMDB00562_HMDB0000562
Methionine 11.15351144 149.0511413 C01733_C00855_C00073 0 FFEARJCKVFRZRR-BYPYZUCNSA-N HMDB0000696_HMDB0033951_HMDB00696
Phenolsulfonphthalein 7.115219044 354.0552483 C12600 0 BELBBZDIHDAJOR-UHFFFAOYSA-N 0
Picolinamide 7.154735413 122.0481364 C01950 0 IBBMAWULFFBRKK-UHFFFAOYSA-N 0
Pantothenic acid 8.585185256 219.1106396 C00864 0 GHOKWGTUZJEAQD-ZETCQYMHSA-N HMDB00210_HMDB0000210
Arginine 23.06207499 174.111739 C00792_C00062 0 ODKSFYDXXFIFQN-BYPYZUCNSA-N HMDB0062762_HMDB0000517_HMDB0003416_HMDB00517_HMDB03416
Tryptophan 11.38716567 204.0900133 C00806_C00078_C00525 0 QIVBCDIJIAJPQS-VIFPVBQESA-N HMDB13609_HMDB0013609_HMDB0030396_HMDB0000929_HMDB00929
N2-Fructopyranosylarginine 17.07571726 336.1644234 0 0 DLFIWFDONDYZKI-UHFFFAOYSA-N HMDB0041541
Penicilloic acid 8.743831961 352.1090051 0 0 HCYWNSXLUZRKJX-UHFFFAOYSA-N HMDB0060617
1,8-Diazacyclotetradecane-2,9-dione 7.050813726 226.1681164 C04277 0 HERSSAVMHCMYSQ-UHFFFAOYSA-N 0
5'-Methylthioadenosine 7.096168635 297.0894461 C00170 0 WUUGFSXJNOTRMR-IOSLPCCCSA-N HMDB0001173_HMDB01173
Threonine 14.62395469 119.0584244 C05519_C00820_C12317_C00188 0 AYFVYJQAPQTCCC-GBXIJSLDSA-N HMDB00167_HMDB04041_HMDB0000167_HMDB0004041
N-(1-Deoxy-1-fructosyl)phenylalanine 8.830106818 327.1317714 0 0 FAVRCIXPIVJIPN-VJDSNFAGSA-N HMDB0037846
formylaminopyrimidine 7.119279989 166.0855816 0 0 PVWNFAGYFUUDRC-UHFFFAOYSA-N 0
Taurine 15.7475191 125.0143279 C00245 0 XOAAWQZATWQOTB-UHFFFAOYSA-N HMDB00251_HMDB0000251
N-Acetyl-L-aspartic acid 15.01958337 175.0477343 C01042 0 OTCCIMWXFLJLIA-BYPYZUCNSA-N HMDB0000812_HMDB00812
Phenylacetylglycine 7.100746649 193.074022 C05598 0 UTYVDVLMYQPLQB-UHFFFAOYSA-N HMDB0000821_HMDB00821
4-Imidazolone-5-propionic acid 11.54371611 156.0536416 C03680 0 HEXMLHKQVUFYME-UHFFFAOYSA-N HMDB01014_HMDB0001014
erucamide 3.247200406 337.3343953 0 0 UAUDZVJPLUQNMU-KTKRTIGZSA-N 0
Dihydrothymine 14.51054144 128.0586941 C00906 0 NBAKTGXDIBVZOO-UHFFFAOYSA-N HMDB00079_HMDB0000079
Hippuric acid 7.103551403 179.0578263 C01586 0 QIAFMBKCNZACKA-UHFFFAOYSA-N HMDB11723_HMDB0000714_HMDB0062583
N-(1-Deoxy-1-fructosyl)valine 10.92343268 279.1317756 0 0 OANCGDPJMNPBDV-BUFOXMIFSA-N HMDB0037844
Methyl5-(but-3-en-1-yl)amino-1,3,4-oxadiazole-2-carboxylate 8.731293771 197.0801862 C12245 0 RYZCYLNZNIEFLI-UHFFFAOYSA-N 0
N6,N6,N6-Trimethyl-L-lysine 20.71111433 188.1525799 C03793 0 MXNRLFUSFKVQSK-QMMMGPOBSA-N HMDB0001325_HMDB01325
Lysyl-Valine 21.08725731 245.1738912 0 0 YQAIUOWPSUOINN-UHFFFAOYSA-N HMDB0028964
Adenosine 8.401773798 267.0967263 C00212_C07195 0 OIRDTQYFTABQOQ-KQYNXXCUSA-N HMDB0000050_HMDB00050_HMDB0014340
Glucose 17.2701666 180.0629967 C00031_C00221 0 WQZGKKKJIJFFOK-GASJEMHNSA-N HMDB00122_HMDB0000122
2-hydroxysuccinamate 15.41310314 133.0371908 0 0 RTTYFXMXRFYCHM-UHFFFAOYSA-N 0
Ornithine 21.11633334 132.0900177 C01602_C00077_C00515 LMFA01100057 AHLPHDHHMVZTML-BYPYZUCNSA-N HMDB0003374_HMDB00214_HMDB0000214_HMDB03374
Citrulline 15.74026138 175.0958501 C00327 0 RHGKLRLOHDJJDR-BYPYZUCNSA-N HMDB00904_HMDB0000904
3-Indoleglycolaldehyde 3.872291914 175.0633016 C03230 0 XKZDNWMDLGQXML-UHFFFAOYSA-N 0
Indolelactic acid 8.157090977 205.0734428 C02043 0 XGILAAMKEQUXLS-UHFFFAOYSA-N HMDB0000671_HMDB00671
N-Acetylaspartylglutamic acid 17.19520506 304.0906463 C12270 0 OPVPGKGADVGKTG-UHFFFAOYSA-N HMDB0001067_HMDB01067
3b,12a-Dihydroxy-5a-cholanoic acid 4.060460542 409.3190111 C04483_C15515_C17687_C17660_C02528_C17662_C17646_C07880_C17664_C15517_C17661 LMST04010050_LMST04010039_LMST04010255_LMST04010023_LMST04010288_LMST04010041_LMST04010042_LMST04010054_LMST04010428_LMST04010035_LMST04010025_LMST04010048_LMST04010308_LMST04010353_LMST04010046_LMST04010049_LMST04010036_LMST04010052_LMST04010024_LMST04010020_LMST04010045_LMST04010055_LMST04010032_LMST04010044_LMST04010019_LMST04010043_LMST04010033_LMST04010026_LMST04010027_LMST04010031_LMST04010021_LMST04010352_LMST04010053_LMST04010040_LMST04010029_LMST04010030_LMST04030211_LMST04010412_LMST04010034_LMST04010038_LMST04010022_LMST04010386_LMST04010447_LMST04010047_LMST04010368_LMST04010028_LMST04010056_LMST04010051_LMST04010309_LMST04010037 KXGVEGMKQFWNSR-UPSXFCICSA-N HMDB00686_HMDB00478_HMDB02451_HMDB0002585_HMDB0000348_HMDB0000733_HMDB0000946_HMDB0000664_HMDB0000518_HMDB0002488_HMDB0000811_HMDB00733_HMDB0000361_HMDB00518_HMDB0000626_HMDB0000514_HMDB0000478_HMDB00514_HMDB0002451_HMDB02488_HMDB00411_HMDB0000686_HMDB0000411_HMDB00946_HMDB02585_HMDB00348_HMDB0000438_HMDB00438_HMDB02536_HMDB00626_HMDB00361_HMDB00384_HMDB0002536_HMDB0000384_HMDB00811_HMDB00664
Serine 15.87182821 105.0427602 C00716_C00740_C00065 LMFA01100045 MTCFGRXMJLQNBG-REOHCLBHSA-N HMDB0000187_HMDB0062263_HMDB03406_HMDB0003406_HMDB00187
N-Acetylneuraminate 16.35840159 309.1059441 C00270 0 SQVRNKJHWKZAKO-SACGTNBBSA-N HMDB00230
Alanine 14.71463383 89.04785074 C00133_C00041 0 QNAYBMKLOCPYGJ-REOHCLBHSA-N HMDB00161_HMDB0001310_HMDB0062251_HMDB0000161_HMDB01310
Cystine 16.3815649 240.023829 C01420_C00491 0 LEVWYRKDKASIDU-IMJSIDKUSA-N HMDB0000192_HMDB00192
Octadecyl fumarate 3.262378479 368.292535 0 LMFA07010979 MHQJUHSHQGQVTM-HNENSFHCSA-N HMDB0038073
Hypoxanthine 9.927632258 136.03861 C00262 0 FDGQSTZJBFJUBT-UHFFFAOYSA-N HMDB00157_HMDB0000157
psicoselysine 16.91351971 308.1583552 0 0 BFSYFTQDGRDJNV-UHFFFAOYSA-N 0
O-Acetylserine 10.95485402 147.0528342 C00979 0 VZXPDPZARILFQX-BYPYZUCNSA-N HMDB0003011_HMDB03011
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 0 0 IWYRPCQWOBGFIB-UHFFFAOYSA-O HMDB0124736
Mannitol 13.90828096 182.0786716 C00392 0 FBPFZTCFMRRESA-KVTDHHQDSA-N HMDB0000765_HMDB00765
NAD 13.74737572 663.1089641 C00003 0 BAWFJGJZGIEFAR-NNYOXOHSSA-O HMDB00902_HMDB0000902
2-oxohexa-4,5-cyclopropyl-5-enoate 7.333298042 126.0317856 0 0 IZYQYTLECIJWMX-UHFFFAOYSA-N 0
N-(1-Deoxy-1-fructosyl)tyrosine 12.73217044 343.1264987 0 0 QLJKHQIODQKMNW-VJDSNFAGSA-N HMDB0037845
hydroxy-N-acetyl-(L)-arginine 12.61331913 232.1171607 0 0 YBWBVAVHEWQYMK-UHFFFAOYSA-N 0
N-Acetylneuraminic acid 13.73715339 309.1054659 C19910 0 SQVRNKJHWKZAKO-PFQGKNLYSA-N HMDB0000230
Theanine 12.9854548 174.1005434 C01047 0 DATAGRPVKZEWHA-YFKPBYRVSA-N HMDB0034365
Oxidized glutathione 17.35878836 306.0759894 C00127 0 YPZRWBKMTBYPTK-UHFFFAOYSA-N HMDB03337_HMDB0003337
Allysine 9.021840871 145.073992 C01475_C04076 0 GFXYTQPNNXGICT-UHFFFAOYSA-N HMDB0059595_HMDB01263_HMDB0001263
Muramic acid 13.52307109 251.1004155 C06470 0 MSFSPUZXLOGKHJ-PGYHGBPZSA-N HMDB03254
PA(35:6) 3.019796095 678.427229 0 LMGP10010433_LMGP10010817_LMGP10010183_LMGP10010652_LMGP10010090_LMGP10010291 HCYXLIOCWZJJRY-YZXLQPJHSA-N 0
Glutathione 27.08042506 307.0837745 C00051_C02471 0 RWSXRVCMGQZWBV-WDSKDSINSA-N HMDB00125_HMDB0062697_HMDB0000125
N-Acetyl-L-glutamate 5-semialdehyde 7.127906218 173.0689091 C01250 0 BCPSFKBPHHBDAI-LURJTMIESA-N HMDB06488_HMDB0006488
N-Acetylglutamic acid 14.44547577 189.0633426 C00624 0 RFMMMVDNIPUKGG-UHFFFAOYSA-N HMDB01138_HMDB0001138
Glycerophosphoglycerol 13.17329006 246.0499378 C03274 0 LLCSXHMJULHSJN-UHFFFAOYSA-N 0
1-(1,2,3,4,5-Pentahydroxypent-1-yl)-1,2,3,4-tetrahydro-beta-carboline-3-carboxylate 10.93569065 366.1423498 0 0 LCHFAYIGHOVWSA-UHFFFAOYSA-N HMDB0029992_HMDB12492_HMDB0012492
Met/Cys/Pro 9.00081081 349.1136204 0 0 WVTYEEPGEUSFGQ-GUBZILKMSA-N 0
Montalicin A 3.035499483 569.4658543 0 LMPK03000080 WODXWQIGOUMEHH-ONILFDQGSA-N 0
2,5,6-Trihydroxy-5,6-dihydroquinoline 8.445387777 179.0578652 C06339 0 HPQLNKXDNOVXAK-UHFFFAOYSA-N 0
Aminoadipic acid 15.20303542 161.0689346 C00956 LMFA01170098 OYIFNHCXNCRBQI-UHFFFAOYSA-N HMDB00510_HMDB0000510
Cytidine 11.81551364 243.0856952 C00475_C02961 0 UHDGCWIWMRVCDJ-XVFCMESISA-N HMDB00089_HMDB0015122_HMDB0000089
Chloropyramine 3.543776263 289.1347177 0 0 ICKFFNBDFNZJSX-UHFFFAOYSA-N HMDB0015690
Uridine diphosphate glucose 16.72360586 566.0535918 C00029_C00052 0 HSCJRCZFDFQWRP-LPTOLDDLSA-N HMDB0000286_HMDB00302_HMDB0060079_HMDB0000302_HMDB0062573_HMDB00286
Ala/Met/Pro/Tyr 7.956860962 480.2042808 0 0 RYZOKWBGOIZQQN-MGHWNKPDSA-N 0
Uracil 8.36096908 112.0269825 C00106 0 ISAKRJDGNUQOIC-UHFFFAOYSA-N HMDB00300_HMDB0000300
N-lactoyl-Tryptophan 7.126369147 276.1109895 0 0 AQHJZWISLYVACJ-UFBFGSQYSA-N HMDB0062178
Adenosine triphosphate 16.83604195 506.9943515 C00002 0 ZKHQWZAMYRWXGA-KQYNXXCUSA-N HMDB00538_HMDB0000538
Uridine diphosphate glucuronic acid 19.68507049 580.0328059 C02330_C00617_C00167 0 HDYANYHVCAPMJV-LXQIFKJMSA-N HMDB00935_HMDB12304_HMDB0012302_HMDB12302_HMDB0000935_HMDB0012304
N6-Acetyl-L-lysine 12.18653942 188.1162639 C02727 0 DTERQYGMUDWYAZ-ZETCQYMHSA-N HMDB0000206_HMDB00206
Fasoracetam 8.422598572 196.1213517 C13311 0 GOWRRBABHQUJMX-MRVPVSSYSA-N 0
N-Acetylvanilalanine 8.099926288 253.0949667 0 0 UKDKTHYZLXZOSS-UHFFFAOYSA-N HMDB11716_HMDB0011716
Homo-L-arginine 23.51190488 188.1274092 C01924 0 QUOGESRFPZDMMT-YFKPBYRVSA-N HMDB0000670_HMDB00670
N2-gamma-Glutamylglutamine 15.26498179 275.1116994 C05283 0 JBFYFLXEJFQWMU-WDSKDSINSA-N HMDB11738_HMDB0011738
PS(39:4) 3.042838106 825.551564 0 LMGP03010636_LMGP03010607_LMGP03010472_LMGP03010450_LMGP03010766_LMGP03010247_LMGP03010305_LMGP03010689_LMGP03010795_LMGP03010502 HKVBMGDYFMSDES-JEJCSLMQSA-N 0
Uridine triphosphate 18.77808337 483.9672756 C00075 0 PGAVKCOVUIYSFO-XVFCMESISA-N HMDB00285_HMDB0000285
Cystathionine 16.95922467 222.0675459 C02291_C00542 0 ILRYLPWNYFXEMH-WHFBIAKZSA-N HMDB0000455_HMDB00455_HMDB00099_HMDB0000099
GDP-3,6-dideoxy-D-galactose 12.69221678 573.0869781 C05136 0 GRUFZTGABLSDFG-PHMHICHTSA-N 0
PS(41:6) 3.034194038 849.5513812 0 LMGP03010833_LMGP03010479 KQUCBTRVYDUHMT-RKFXOYQJSA-N 0
Pseudouridine 11.85724388 266.0514298 C02067 0 PTJWIQPHWPFNBW-GBNDHIKLSA-N HMDB00767_HMDB0000767
3-Oxooctadecanoic acid 3.371353803 298.2503026 0 LMFA01060060_LMFA02000240 YQGGUZWHNVQJMF-UHFFFAOYSA-N HMDB0010736_HMDB10736
Aspartyl-L-proline 15.96311887 230.0903527 0 0 UKGGPJNBONZZCM-WDSKDSINSA-N HMDB0028761_HMDB0002335_HMDB02335
PS(18:0/18:2) 3.039664097 787.5350311 0 LMGP03010294_LMGP03010728_LMGP03010031_LMGP03010461_LMGP03010107_LMGP03010758_LMGP03010030_LMGP03010265_LMGP03010564_LMGP03010135_LMGP03010197_LMGP03010489_LMGP03010217_LMGP03010876_LMGP03010535 AGTPCXBHIGMTEU-NREGDSCDSA-N HMDB0012390_HMDB0112570_HMDB0112288_HMDB0012400_HMDB12380_HMDB0112346_HMDB0112544_HMDB12390_HMDB0012380_HMDB0112761_HMDB0112302_HMDB12400
4-Nitroaniline 7.599432933 138.043009 C02126 0 TYMLOMAKGOJONV-UHFFFAOYSA-N 0
Cysteine-S-sulfate 18.74553697 200.9761909 C05824 0 NOKPBJYHPHHWAN-REOHCLBHSA-N HMDB00731_HMDB0000731
6,9,12,15,18,21-Tetracosahexaynoic acid 3.428761916 344.1777368 0 LMFA01030746 NLJRNNBATXZRLC-UHFFFAOYSA-N 0
malyl alpha-D-glucosaminide 16.51500741 295.0898747 0 LMFA13010058 DFSUVSNIIHLGAX-NKQVSKEESA-N 0
N-acetyl -D- glucosaminitol 11.49711072 223.1056744 0 0 DWAICOVNOFPYLS-UHFFFAOYSA-N 0
sn-glycero-3-Phosphoethanolamine 15.41466238 215.0554858 C01233 0 JZNWSCPGTDBMEW-YFKPBYRVSA-N HMDB00114_HMDB0059660
Carnosine 15.25640421 226.106672 C00386 0 CQOVPNPJLQNMDC-ZETCQYMHSA-N HMDB0000033_HMDB00033
sulfonic acid 12.99562208 169.0411263 0 0 QIFDCILTTXPUSC-UHFFFAOYSA-N HMDB0142472
Met/Phe/Gly 11.22611147 353.1410499 0 0 KRLKICLNEICJGV-STQMWFEESA-N 0
Ala/Asn/Ser 16.71062953 290.122766 0 0 FXKNPWNXPQZLES-ZLUOBGJFSA-N 0
Pyrogallol-2-O-glucuronide 9.763692983 302.063658 0 0 SOHXEAWMMVSJFL-COGRHJPHSA-N HMDB0060017
N-Acetyldjenkolic acid 13.93284166 296.0499554 0 0 KXLLUVVNYPFZTI-UHFFFAOYSA-N HMDB0029421
Phenylalanine 9.674719069 165.0790427 C02265_C00079 0 COLNVLDHVKWLRT-QMMMGPOBSA-N HMDB0000159_HMDB00159
Leucine 10.60739876 131.094718 C01570_C00123_C16439 LMFA01100048 ROHFNLRQFUQHCH-YFKPBYRVSA-N HMDB0062203_HMDB0013773_HMDB00687_HMDB0000687
Propionylcarnitine 8.955761893 217.1313987 C03017 LMFA07070005_LMFA07070099_LMFA07070105 UFAHZIUFPNSHSL-UHFFFAOYSA-N HMDB0062514_HMDB0000824_HMDB00824
Valine 11.92265294 117.0791138 C16436_C00183_C06417 LMFA01100046 KZSNJWFQEVHDMF-BYPYZUCNSA-N HMDB0000883_HMDB00883
Betaine 10.75638463 117.0791167 C00719 0 KWIUHFFTVRNATP-UHFFFAOYSA-N HMDB0059606_HMDB0000043_HMDB00043
Butyrylcarnitine 7.893725395 231.146951 C02862 LMFA07070003_LMFA07070054 QWYFHHGCZUCMBN-SECBINFHSA-N HMDB0002013_HMDB02013
Carnitine 12.68257133 161.105263 C00318_C00487_C15025 0 PHIQHXFUZVPYII-ZCFIWIBFSA-N HMDB00062_HMDB0000062_HMDB0062634_HMDB0062496
Acetylcarnitine 10.23067328 203.1158415 C02571 LMFA07070060_LMFA07070049_LMFA07070050 RDHQFKQIGNGIED-MRVPVSSYSA-N HMDB0000201_HMDB00201
Adrenochrome o-semiquinone 12.8412371 181.0740211 0 0 YNKQTALYBHMWCC-UHFFFAOYSA-N HMDB12883_HMDB0012883
1,2-dioctanoyl-1,2,6-hexanetriol 3.45713136 386.3030013 0 0 OIZUFAJVECZZKT-UHFFFAOYSA-N 0
Histidine 14.54871584 155.0696198 C06419_C00135 0 HNDVDQJCIGZPNO-YFKPBYRVSA-N HMDB0000177_HMDB00177
Fulvinervin B 9.767378047 403.1776158 0 LMPK12110179 JJVHZBYZKZAVDJ-ZHACJKMWSA-N 0
Lysine 21.82268853 146.1055634 C00739_C00047 0 KDXKERNSBIXSRK-YFKPBYRVSA-N HMDB0142894_HMDB0062809_HMDB03405_HMDB0000182_HMDB00182_HMDB0003405
2-Methylbutyroylcarnitine 7.222680475 245.1626239 0 LMFA07070034 IHCPDBBYTYJYIL-UHFFFAOYSA-N HMDB00378_HMDB0000378
Pipecolic acid 11.90244787 129.0790822 C00408 0 HXEACLLIILLPRG-UHFFFAOYSA-N HMDB0062767_HMDB0000070_HMDB0000716_HMDB00716_HMDB0005960_HMDB05960
Dihydrozeatin riboside monophosphate 7.326868576 455.1186244 C16445 0 PHZVBJISZSHIRV-UHFFFAOYSA-N 0
2-Aminoheptanoate 12.69184359 145.1103984 0 LMFA01100013_LMFA01100015_LMFA01100014 RDFMDVXONNIGBC-UHFFFAOYSA-N HMDB0094649
aminocaproamide 15.32506341 130.1107074 0 0 ZLHYDRXTDZFRDZ-UHFFFAOYSA-N 0
Oleoylcarnitine 3.693163067 425.3506621 0 0 ASTZXVSQSSBFOS-QHCPKHFHSA-N HMDB05065
9'-Carboxy-alpha-chromanol 3.147540423 390.2768877 0 0 CUGVBZDXUTZXJO-GCIQOJCMSA-N HMDB0012866_HMDB12866
Thiomorpholine 3-carboxylate 12.99731298 147.0354623 C03901 0 JOKIQGQOKXGHDV-UHFFFAOYSA-N HMDB0059611
Palmitoylcarnitine 3.911994158 399.3348438 C02990 LMFA07070098_LMFA07070079_LMFA07070004 XOMRRQXKHMYMOC-OAQYLSRUSA-N HMDB0000222_HMDB00222
Piperidine 10.41285703 85.08922569 C01746 0 NQRYJNQNLNOLGT-UHFFFAOYSA-N HMDB0034301
dodecyltrimethylammonium 8.499931925 227.2612805 0 0 VICYBMUVWHJEFT-UHFFFAOYSA-N 0
1-Methylhistidine 12.00943079 169.0851987 C01152 0 BRMWTNUJHUMWMS-LURJTMIESA-N HMDB00001_HMDB0000001
PC(18:1/18:1) 3.356916664 785.5920977 C00157 LMGP01010841_LMGP01010851_LMGP01011469_LMGP01010836_LMGP01011405_LMGP01010890_LMGP01010892_LMGP01010857_LMGP01011489_LMGP01012133_LMGP01011841_LMGP01012037_LMGP01011567_LMGP01010876_LMGP01010862_LMGP01012148_LMGP01012163_LMGP01012219_LMGP01010868_LMGP01011737_LMGP01010866_LMGP01010766_LMGP01011377_LMGP01010858_LMGP01011812_LMGP01010865_LMGP01010873_LMGP01010966_LMGP01012007_LMGP01010871_LMGP01010860_LMGP01010837_LMGP01011538_LMGP01011765_LMGP01010764_LMGP01010849_LMGP01010765_LMGP01010855_LMGP01010935_LMGP01010853_LMGP01010768 SNKAWJBJQDLSFF-YEUCEMRASA-N HMDB0062690_HMDB07888_HMDB0008103_HMDB0008011_HMDB08590_HMDB08070_HMDB07920_HMDB00593_HMDB0008071_HMDB0008559_HMDB0008039_HMDB0000593_HMDB0008299_HMDB08135_HMDB0007979_HMDB0008590_HMDB08011_HMDB0008331_HMDB08559_HMDB0008070_HMDB08103_HMDB0007888_HMDB0007920_HMDB08039_HMDB0008135_HMDB07979_HMDB08071_HMDB08299_HMDB08331
Bis-D-fructose 2',1:2,1'-dianhydride 13.52392835 346.0868143 C04333 0 DKOQIDXJOZQKIG-TWOHWVPZSA-N 0
PC(12:0/20:1) 3.297109549 731.5450676 C00157 LMGP01011525_LMGP01011757_LMGP01011389_LMGP01010567_LMGP01011582_LMGP01010492_LMGP01010566_LMGP01011439_LMGP01010490_LMGP01011329_LMGP01011479_LMGP01011413_LMGP01011805_LMGP01010882_LMGP01012145_LMGP01010883_LMGP01011500_LMGP01011352_LMGP01010493 BUFPMOFUFXIVNG-YWTUKGCKSA-N HMDB0007904_HMDB0007872_HMDB08032_HMDB07904_HMDB0007873_HMDB08001_HMDB0008001_HMDB07969_HMDB08097_HMDB0008064_HMDB07873_HMDB0008032_HMDB08064_HMDB07872_HMDB0007969_HMDB0008097
Sorbitol 13.95819757 204.0610888 C00794 0 FBPFZTCFMRRESA-JGWLITMVSA-N HMDB0000247_HMDB00247
PC(14:0/20:2) 3.283296676 757.5607851 C00157 LMGP01010887_LMGP01011559_LMGP01011808_LMGP01010932_LMGP01011373_LMGP01010688_LMGP01010678_LMGP01010745_LMGP01010589_LMGP01011504_LMGP01010920_LMGP01011837_LMGP01010933_LMGP01010689_LMGP01010591_LMGP01010926_LMGP01011398_LMGP01012147_LMGP01011449_LMGP01011761_LMGP01012035_LMGP01010687_LMGP01010592_LMGP01010587_LMGP01011336_LMGP01010586_LMGP01010588_LMGP01010727_LMGP01010590_LMGP01010728_LMGP01010594_LMGP01010585 IRYMXEVDAKMFIF-YBLKGUNISA-N HMDB0008296_HMDB0007912_HMDB0007880_HMDB0008101_HMDB0007973_HMDB07912_HMDB0008068_HMDB0008004_HMDB0008328_HMDB07880_HMDB08133_HMDB08005_HMDB08296_HMDB07973_HMDB0008005_HMDB08101_HMDB0008133_HMDB08068_HMDB08328_HMDB08004
Arg-OEt 20.5412189 202.1431066 C01404 0 AKGWUHIOEVNNPC-LURJTMIESA-N 0
Glu/Met/Phe 11.3548578 442.1888178 0 0 XEKAJTCACGEBOK-KKUMJFAQSA-N 0
Nalpha-Methylhistidine 12.8168795 169.0852266 C03298 0 CYZKJBZEIFWZSR-LURJTMIESA-N 0
Guanidoacetic acid 15.77916001 117.0539909 C00581 0 BPMFZUMJYQTVII-UHFFFAOYSA-N HMDB00128_HMDB0000128
N-hydroxyisoleucine 11.74021573 147.08961 0 0 YEGAKLYOVHUQIJ-UHFFFAOYSA-N 0
DL-2-Aminooctanoic acid 12.63137765 159.1261176 0 LMFA01100056 AKVBCGQVQXPRLD-UHFFFAOYSA-N HMDB0000991_HMDB00991
Cys/Met/Phe/His 13.84178338 536.1883493 0 0 QFEYYYOMZHEWEX-VJANTYMQSA-N 0
CAPS 8.574380871 221.1081447 0 0 PJWWRFATQTVXHA-UHFFFAOYSA-N 0
Heptaethylene glycol 4.304025459 343.2204361 0 0 XPJRQAIZZQMSCM-UHFFFAOYSA-N HMDB0061835
Octaethylene glycol 4.212858346 387.246605 0 0 GLZWNFNQMJAZGY-UHFFFAOYSA-N HMDB0094680
PC(16:0/22:5) 3.235439519 807.5762146 C00157 LMGP01012073_LMGP01012211_LMGP01012170_LMGP01011908_LMGP01010805_LMGP01011720_LMGP01010905_LMGP01011879_LMGP01011690_LMGP01012199_LMGP01010807_LMGP01012157_LMGP01011850_LMGP01012165_LMGP01011661_LMGP01011821_LMGP01011849_LMGP01011633_LMGP01011497_LMGP01012156_LMGP01012208_LMGP01011937_LMGP01010645_LMGP01010647_LMGP01010648_LMGP01010906 MWXAIAMSOXOQJK-JIXVGTEKSA-N HMDB08337_HMDB0008115_HMDB08146_HMDB08115_HMDB08466_HMDB0008369_HMDB08306_HMDB08497_HMDB0008337_HMDB08369_HMDB07990_HMDB0008306_HMDB08081_HMDB0008402_HMDB0008627_HMDB0008465_HMDB08177_HMDB0008082_HMDB08432_HMDB0008081_HMDB0008497_HMDB0008338_HMDB08139_HMDB08050_HMDB08210_HMDB08114_HMDB0008433_HMDB0008210_HMDB0008177_HMDB0008050_HMDB0007990_HMDB08627_HMDB0007989_HMDB08082_HMDB08242_HMDB0008139_HMDB0008146_HMDB08338_HMDB0008242_HMDB0008021_HMDB07989_HMDB08433_HMDB08021_HMDB0008114_HMDB08402_HMDB0008432
20-hydroxy-fusarin 3.528633372 403.1992314 0 0 ASBKGJSDHSLXIL-SQFIICBKSA-N 0
trans-Hexadec-2-enoyl carnitine 3.865081935 397.3190744 0 LMFA07070109 SOYNLLDADLOGAM-ISLYRVAYSA-N HMDB06317_HMDB0006317
phenyl sulfoxide 17.25199407 202.0454909 0 0 JJHHIJFTHRNPIK-UHFFFAOYSA-N 0
Xanthoplanine 10.75569015 355.1774522 0 0 FGUCOPALAZXICJ-UHFFFAOYSA-O HMDB0033356
4-Guanidinobutanoic acid 14.74634431 145.0852733 C01035 0 TUHVEAJXIMEOSA-UHFFFAOYSA-N HMDB0003464_HMDB03464
PC(16:0/22:4) 3.275520942 809.5920183 C00157 LMGP01011609_LMGP01010804_LMGP01012206_LMGP01012144_LMGP01012155_LMGP01011719_LMGP01011689_LMGP01011907_LMGP01012154_LMGP01011632_LMGP01010803_LMGP01010802_LMGP01011848_LMGP01011819_LMGP01012197_LMGP01011878_LMGP01010904_LMGP01011660_LMGP01011796_LMGP01010643_LMGP01010642_LMGP01011820_LMGP01012198_LMGP01012072 IRWRFKUTKSUFST-MDYGELLQSA-N HMDB08368_HMDB08209_HMDB0008112_HMDB08464_HMDB0008336_HMDB08626_HMDB08113_HMDB0008305_HMDB08336_HMDB08049_HMDB08079_HMDB08431_HMDB08080_HMDB0008176_HMDB0008464_HMDB08401_HMDB0008431_HMDB0008079_HMDB08400_HMDB0008049_HMDB08112_HMDB0008304_HMDB08305_HMDB07988_HMDB08176_HMDB08241_HMDB0008241_HMDB08304_HMDB08273_HMDB0008080_HMDB0007988_HMDB08367_HMDB08145_HMDB0008145_HMDB0008368_HMDB0008401_HMDB08048_HMDB0008626_HMDB0008113_HMDB0008209_HMDB0008367_HMDB0008273_HMDB0008048_HMDB0008400
Glu/Met/Met/Tyr 7.097808293 572.1974849 0 0 BPXSFTCLNRXWFP-VJANTYMQSA-N 0
stipitatonate 18.77348497 229.9829471 C02080 0 YAVKPMJZZQUVDW-UHFFFAOYSA-N 0
PE(15:0/20:2) 3.250589772 729.5297551 C00350 LMGP02010403_LMGP02010846_LMGP02010875_LMGP02010528_LMGP02010601_LMGP02010641_LMGP02010465_LMGP02010546_LMGP02010572_LMGP02010627_LMGP02010800_LMGP02011072_LMGP02010660_LMGP02010494 FXYFFYOQPWNFJZ-XGKJNDTMSA-N HMDB09285_HMDB0009285_HMDB0008901_HMDB08901
PC(14:1/22:2) 3.267344767 783.576238 C00157 LMGP01010624_LMGP01011589_LMGP01011682_LMGP01012168_LMGP01011406_LMGP01012149_LMGP01011872_LMGP01010628_LMGP01011766_LMGP01010895_LMGP01011490_LMGP01011842_LMGP01012038_LMGP01011568_LMGP01011588_LMGP01010622_LMGP01010896_LMGP01011651_LMGP01010893_LMGP01010770_LMGP01011624_LMGP01010771_LMGP01010627_LMGP01012194 LMYYUVAVNWPEPG-GXAHKNHCSA-N HMDB0008397_HMDB08041_HMDB08072_HMDB0008168_HMDB08332_HMDB0008012_HMDB0008332_HMDB08591_HMDB0008040_HMDB0008137_HMDB07980_HMDB08397_HMDB08201_HMDB0008136_HMDB08364_HMDB0008201_HMDB08168_HMDB08012_HMDB07981_HMDB08136_HMDB0007981_HMDB0007921_HMDB0008041_HMDB08040_HMDB0008072_HMDB0008105_HMDB08105_HMDB07921_HMDB0007980_HMDB0008364_HMDB08137_HMDB0008591
Pentadecanoylcarnitine 3.14178522 385.3192291 0 0 MDDWQHVKSHTZTD-UHFFFAOYSA-N HMDB0062517
norcisapride 8.236351075 335.1017628 0 0 OMLDMGPCWMBPAN-YPMHNXCESA-N HMDB0061018
LysoPC(18:1) 3.792150494 521.3486528 C03916_C04230 LMGP01050114_LMGP01050029_LMGP01050032_LMGP01050030_LMGP01050079_LMGP01050138 YAMUFBLWGFFICM-PTGWMXDISA-N HMDB10385_HMDB02815_HMDB0002815_HMDB0010385
Ne,Ne dimethyllysine 20.35975237 174.1369457 C05545 _C05545 0 XXEWFEBMSGLYBY-UHFFFAOYSA-N HMDB0013287_HMDB13287
Ile/Thr/Ser/Ser 9.346748034 406.2061948 0 0 ZFISVJJOBRHFPH-XFVKVHEMSA-N 0
eicoseneoylcarnitine 3.585953036 453.3819523 0 LMFA07070010 PVOQPLSKYNZHOT-SEYXRHQNSA-N 0
PS(22:5/22:5) 2.997079997 883.5354077 0 0 UBMIAXKYLVVYDN-KOYGMSCBSA-N HMDB0112860_HMDB0112835_HMDB0112861_HMDB0112836
Indoleacetaldehyde 5.420926739 159.0685614 C00637 0 WHOOUMGHGSPMGR-UHFFFAOYSA-N HMDB01190_HMDB0001190
2-Diethylaminoethanol 15.3071124 117.1155255 0 0 BFSVOASYOCHEOV-UHFFFAOYSA-N HMDB0033971
PC(16:0/22:6) 3.211304256 805.5606338 C00157 LMGP01010653_LMGP01010652_LMGP01012175_LMGP01011662_LMGP01011909_LMGP01010844_LMGP01010908_LMGP01011115_LMGP01012141_LMGP01012137_LMGP01012212_LMGP01011051_LMGP01011721_LMGP01011057_LMGP01012200_LMGP01011881_LMGP01011691_LMGP01012216_LMGP01011880_LMGP01010907_LMGP01012179_LMGP01010650_LMGP01012140_LMGP01011851_LMGP01010944_LMGP01011116_LMGP01012171_LMGP01010943_LMGP01012201 IESVDEZGAHUQJU-ZLBXKVHBSA-N HMDB08212_HMDB0008148_HMDB0008083_HMDB08148_HMDB08467_HMDB08179_HMDB08147_HMDB08022_HMDB0008434_HMDB0008212_HMDB08243_HMDB08178_HMDB08404_HMDB0008371_HMDB0008339_HMDB08403_HMDB08211_HMDB0008404_HMDB08024_HMDB08498_HMDB08116_HMDB08434_HMDB0008116_HMDB0008498_HMDB08499_HMDB0008022_HMDB0008467_HMDB0008178_HMDB0008499_HMDB08339_HMDB0008243_HMDB08370_HMDB0007991_HMDB07991_HMDB0008179_HMDB0008370_HMDB0008024_HMDB0008403_HMDB0008725_HMDB0008211_HMDB08083_HMDB08725_HMDB0008147_HMDB08371
PC(14:0/22:4) 3.244068109 781.5605625 C00157 LMGP01012151_LMGP01011491_LMGP01010930_LMGP01011603_LMGP01010773_LMGP01010937_LMGP01010927_LMGP01012178_LMGP01010924_LMGP01011652_LMGP01010897_LMGP01010949_LMGP01012068_LMGP01010921_LMGP01011056_LMGP01010939_LMGP01010774_LMGP01011049_LMGP01012138_LMGP01010007_LMGP01011378_LMGP01012174_LMGP01010955_LMGP01012195_LMGP01011873_LMGP01012136_LMGP01012150_LMGP01010898_LMGP01010629_LMGP01011711 UDOCLKXJVMJFLD-CCHOKCMJSA-N HMDB08623_HMDB0008013_HMDB0008462_HMDB08138_HMDB07983_HMDB0008623_HMDB0008106_HMDB08202_HMDB08429_HMDB08106_HMDB0008107_HMDB08398_HMDB0008042_HMDB08014_HMDB08203_HMDB0008074_HMDB0008202_HMDB0007983_HMDB08170_HMDB0008429_HMDB0008073_HMDB07889_HMDB0008138_HMDB08042_HMDB0008203_HMDB08107_HMDB08234_HMDB07982_HMDB0008398_HMDB08073_HMDB0008014_HMDB0007982_HMDB0008170_HMDB08462_HMDB0008365_HMDB08074_HMDB0007889_HMDB08169_HMDB08013_HMDB0008234_HMDB0008169_HMDB08365
PE(16:0/16:0(9Cp)) 3.264510228 703.5136244 C00350 LMGP02010624_LMGP02010438_LMGP02010485_LMGP02011266_LMGP02010396_LMGP02010769_LMGP02010842_LMGP02010414_LMGP02011226_LMGP02010521_LMGP02010638_LMGP02010458_LMGP02010795_LMGP02010567_LMGP02010543 XMJNEOHBOWKSJE-LIVOIKKVSA-N HMDB08893_HMDB09021_HMDB08894_HMDB0009054_HMDB0009021_HMDB0008894_HMDB09054_HMDB0008893
PC(18:1/22:6) 3.194739229 831.5769873 C00157 LMGP01012108_LMGP01010914_LMGP01011918_LMGP01011669_LMGP01011889_LMGP01010913_LMGP01010946_LMGP01011859_LMGP01012080_LMGP01012081_LMGP01011946_LMGP01010847_LMGP01011698 ZEAKXAXFIRHBSN-WDYLLCCDSA-N HMDB08411_HMDB08410_HMDB08090_HMDB08633_HMDB0008186_HMDB08506_HMDB0008506_HMDB08442_HMDB0008090_HMDB0008410_HMDB0008633_HMDB0008729_HMDB08347_HMDB0008441_HMDB08632_HMDB08729_HMDB0008411_HMDB0008442_HMDB08379_HMDB0008219_HMDB08219_HMDB0008347_HMDB0008123_HMDB08186_HMDB0008632_HMDB0008379_HMDB0008154_HMDB08154_HMDB08123_HMDB08441
Fructosamine 13.55125001 179.0794262 0 0 IXZISFNWUWKBOM-ARQDHWQXSA-N HMDB0002030_HMDB02030
N1,N8-Diacetylspermidine 14.96245244 229.1789371 0 0 BKCVMAZDKFQPHB-UHFFFAOYSA-N HMDB0041947
N(6)-Methyllysine 21.33944284 160.1212705 C02728 0 PQNASZJZHFPQLE-LURJTMIESA-N HMDB0002038_HMDB02038
Pyridoxal 7.945792135 167.058297 C00250 0 RADKZDMFGJYCBB-UHFFFAOYSA-N HMDB0001545_HMDB01545
5-guanidino-3-methyl-2-oxo-pentanoate 13.40604106 187.0957106 0 0 HLXRGRMMMNFZHD-UHFFFAOYSA-N 0
Dimethylglycine 11.7955984 103.0635125 C01026 0 FFDGPVCHZBVARC-UHFFFAOYSA-N HMDB00092_HMDB0000092
3-(Cystein-S-yl)acetaminophen 7.652682638 270.0673267 0 0 LLHICPSCVFRWDT-QMMMGPOBSA-N HMDB0240217
Arbutin 8.934136672 289.1160515 C06186 0 BJRNKVDFDLYUGJ-RMPHRYRLSA-N 0
2-methylaminoacrylate 14.73872003 101.0478916 0 0 SQNWFKZOFAOCHM-IHWYPQMZSA-M 0
benzodiazepinedione 12.93229323 327.0986664 0 0 AQDZAHJUWYRHGM-MRXNPFEDSA-N 0
Indoxyl 7.736745685 133.0527594 C05658 0 PCKPVGOLPKLUHR-UHFFFAOYSA-N HMDB0004094_HMDB04094
Linoelaidyl carnitine 3.764024237 423.3346406 0 LMFA07070009_LMFA07070078_LMFA07070092 MJLXQSQYKZWZCB-OKLKQMLOSA-N HMDB06469_HMDB0006461_HMDB06461_HMDB0006469
Desmosflavone 7.055773817 296.1041626 C10035 LMPK12110174_LMPK12110173_LMPK12111508 PQZXFPBMXPGZMO-UHFFFAOYSA-N HMDB0040873_HMDB0038518
3,4-Dimethyl-5-pentyl-2-furanundecanoic acid 3.15491397 350.2819505 0 LMFA01150002 MCTXSZNBSIMKTO-UHFFFAOYSA-N HMDB0031126
N-Desmethylaminopyrine 11.39538467 217.1209035 0 0 JILCEWWZTBBOFS-UHFFFAOYSA-N HMDB0013839
Slaframine 9.065047874 240.1473195 C06185 0 UQNSGOYQGBXKSN-MCIGGMRASA-N 0
5-Methylcytosine 9.131463167 125.0589913 C02376 0 LRSASMSXMSNRBT-UHFFFAOYSA-N HMDB0002894_HMDB02894
Isoleucylproline 9.230153344 228.1474015 0 0 BBIXOODYWPFNDT-UHFFFAOYSA-N HMDB0011174_HMDB11174
2-O-Methylcytosine 7.29478747 125.0590434 0 0 DHYLZDVDOQLEAQ-UHFFFAOYSA-N HMDB0004339_HMDB04339
Ergothioneine 14.70565438 229.0886025 C05570 0 SSISHJJTAXXQAX-ZETCQYMHSA-N HMDB0003045_HMDB03045
N-acetyl-L-2-aminoadipate(2-) 11.4471995 203.0795438 C12986 0 FTTGAAZKBNZDCZ-UHFFFAOYSA-N HMDB0062715
PC(MonoMe(11,3)/MonoMe(11,3)) 3.002416034 837.5504581 0 0 IATWLRHXKRGRPF-UHFFFAOYSA-O HMDB0061440
3-Aminobenzenesulfonate 8.468617346 190.0412885 C06334 0 ZAJAQTYSTDTMCU-UHFFFAOYSA-N 0
Tetracosahexaenoic acid 4.074631529 356.2716532 0 LMFA01030924_LMFA01030822 YHGJECVSSKXFCJ-KUBAVDMBSA-N HMDB13025_HMDB0002007_HMDB0013025
1,6,8-trimethylallantoate 23.04029529 218.1014782 0 0 GIXBMJJQTAYJBR-UHFFFAOYSA-M 0
FA (13:2) tridecadienoic acid 3.710076262 227.1884908 0 LMFA01030244_LMFA01030245 PTYZGNZCLHAQEB-BNFZFUHLSA-N 0
Methylimidazoleacetic acid 12.53592616 157.0853147 C05828 0 ZHCKPJGJQOPTLB-UHFFFAOYSA-N HMDB02820_HMDB0002820
Tiglylcarnitine 7.415704273 243.1470559 0 LMFA07070108 WURBQCVBQNMUQT-OLKPEBQYSA-N HMDB02366_HMDB0002366
Glutarylcarnitine 12.40046177 275.1369651 0 LMFA07070091_LMFA07070066 NXJAXUYOQLTISD-SECBINFHSA-N HMDB0013130_HMDB13130
Ala/Phe/Lys/Arg/Arg 3.028389165 676.4114277 0 0 WAOFMYSRPACMOI-SVXFZJLFSA-N 0
N,N-dihydroxyhomomethionine 7.911130524 195.0566895 0 0 CTFNBPCKMHCTPC-YFKPBYRVSA-M 0
Phlorin 7.603304591 288.0845072 0 0 WXTPOHDTGNYFSB-UHFFFAOYSA-N HMDB0035589
HETE di-endoperoxide 3.174684761 402.22532 0 LMFA03000011 DOXGUXRZAOCYPM-IPIAXWAYSA-N 0
Glutarylglycine 9.691192627 189.0637342 0 0 NBLKTRLPZFCMJG-UHFFFAOYSA-N HMDB0000590_HMDB00590
Ala/Thr/Ser/Tyr 9.226063232 440.1907238 0 0 LGVHAZOSOUHRQR-BBYPGIKZSA-N 0
Dopamine quinone 15.31385964 151.0634533 C17755 0 PQPXZWUZIOASKS-UHFFFAOYSA-N HMDB12219_HMDB0012219
Imidazoleacetic acid riboside 13.23121781 258.0850665 C05131 0 AHPWEWASPTZMEK-PEBGCTIMSA-N HMDB0002331_HMDB02331
N-hydroxy-L-pipecolate 12.70402036 145.0740228 0 0 SEWARTPIJFHCRP-YFKPBYRVSA-M 0
CHAPS 7.816233797 614.3960024 C11321 0 UMCMPZBLKLEWAF-VOVXMVHRSA-N 0
Phe/Phe/Ile/Met/Pro 3.086838871 653.324722 0 0 WMRJDVFCGUCUNA-AGEVTBPVSA-N 0
1,2-dioctanoyl-1-amino-2,3-propanediol 4.204754398 343.272012 0 0 KGDBSAYTYOBZHB-UHFFFAOYSA-N 0
PS(18:0/18:0) 3.01947403 791.5663567 0 LMGP03010921_LMGP03010678_LMGP03010864_LMGP03010459_LMGP03010911_LMGP03010036_LMGP03010848_LMGP03010035_LMGP03010237 TZCPCKNHXULUIY-RGULYWFUSA-N HMDB0112514_HMDB0112300_HMDB0112707_HMDB12378_HMDB0012378_HMDB0112345
3,4-dichloro-tridecanoic acid 13.76691207 282.1148584 0 LMFA01090062 LVHXZABYFGYKLF-UHFFFAOYSA-N 0
3,5-dibromocatechol 16.03029633 265.8584124 0 0 PSHYJLFHLSZNLM-UHFFFAOYSA-N 0
hydrogen acetylphosphonate 13.84248388 123.9926815 0 0 TYVWLCJTWHVKRD-UHFFFAOYSA-M 0
1-Isothiocyanato-7-(methylsulfinyl)heptane 8.329742788 219.0749851 0 0 OGYHCBGORZWBPH-UHFFFAOYSA-N HMDB0038441
Maximaisoflavone B 10.53080495 367.141169 0 LMPK12050227_LMPK12050228_LMPK12050049 FNMKZDDKPDBYJM-UHFFFAOYSA-N 0
5,7-Dihydroxyflavone 7-benzoate 15.0504403 358.0839933 0 LMPK12110191 JVKHRSMNVBDUPH-UHFFFAOYSA-N 0
trans-2-Tetradecenoylcarnitine 3.962602743 369.2881471 0 0 VDPVQRIJJXMKLV-IBGZPJMESA-N HMDB13329
2,2,4,4,-Tetramethyl-6-(1-oxopropyl)-1,3,5-cyclohexanetrione 3.674879564 238.1204732 0 0 IZVWNTVILPFEDY-UHFFFAOYSA-N HMDB0033191
Adenine 8.942049549 135.0546224 C00147 0 GFFGJBXGBJISGV-UHFFFAOYSA-N HMDB0000034_HMDB00034
7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone 10.86192859 342.1821729 0 0 XYIISUAVSYEQLI-UHFFFAOYSA-N HMDB0029525
N6-Acetyl-N6-hydroxy-L-lysine 10.12375958 204.111074 C03955 0 YXKGOSZASIKYPU-ZETCQYMHSA-N 0
O-Phosphoethanolamine 15.92103188 141.0193011 C00346 0 SUHOOTKUPISOBE-UHFFFAOYSA-N HMDB00224_HMDB0000224
3-Hydroxy-N6,N6,N6-trimethyl-L-lysine 19.17718584 204.1475484 C01259 0 ZRJHLGYVUCPZNH-MQWKRIRWSA-O HMDB01422_HMDB0001422
glutamyl-L-alaninol 12.77725308 204.1111973 0 0 JJWXGBABENFUNJ-UHFFFAOYSA-N 0
Hydroxybutyrylcarnitine 10.54875316 247.1420857 0 LMFA07070071_LMFA07070037 UEFRDQSMQXDWTO-GKAPJAKFSA-N HMDB0013127_HMDB0062735_HMDB13127
Ala/Asp/Asp/Asp/Glu 4.916699982 563.1717785 0 0 FWBOCPAITFEZQM-QHZLYTNSSA-N 0
3,4-Dehydrothiomorpholine-3-carboxylate 7.58372431 145.0198748 C04445 0 HRXJCQXGAHSUJC-UHFFFAOYSA-N 0
4-Hydroxyglutamate semialdehyde 17.15499425 147.0532859 C05938 0 XCXUZPXOFFRGGP-DMTCNVIQSA-N HMDB0006556_HMDB06556
Imidazoleacetic acid 11.71763189 126.0430404 C02835 0 PRJKNHOMHKJCEJ-UHFFFAOYSA-N HMDB02024_HMDB0002024
benzenamine sulfate 9.430128753 173.0147801 0 0 BEHLMOQXOSLGHN-UHFFFAOYSA-M 0
Triethanolamine 8.513761202 149.1052336 C06771 0 GSEJCLTVZPLZKY-UHFFFAOYSA-N HMDB0032538
triethylene glycol 3.812370402 150.0893311 0 0 ZIBGPFATKBEMQZ-UHFFFAOYSA-N 0
N-(2-hydroxyundecanoyl)-4,8-sphingadienine 3.523007549 481.4131975 0 0 BJOOZVRXQJKFLX-UHFFFAOYSA-N 0
Targinine 21.68201428 188.1274131 C03884 0 NTNWOCRCBQPEKQ-YFKPBYRVSA-N HMDB0029416
metoprine 9.67577192 268.0279081 D00309 0 VQJHOPSWBGJHQS-UHFFFAOYSA-N 0
Methyl cinnamate 3.730180422 162.0681438 C06358 0 CCRCUPLGCSFEDV-FPLPWBNLSA-N HMDB0033833
Ala/Cys/Ser/Thr/Thr 11.57606659 481.1847293 0 0 RWCDHVZQLONADJ-GVAHOYCQSA-N 0
Acetylcarnosine 14.31501039 285.1438064 0 0 BKAYIFDRRZZKNF-SECBINFHSA-N HMDB12881_HMDB0012881
3-(methylsulfanyl)acryloate 11.65713181 118.0089875 0 0 RCZLOQQOUWHMIS-NSCUHMNNSA-M 0
Cytosine 11.39937678 111.0433841 C00380 0 OPTASPLRGRRNAP-UHFFFAOYSA-N HMDB0000630_HMDB00630
Gallagic acid 16.75710778 604.0113026 0 0 FMQVGTFRDKFGPD-UHFFFAOYSA-N HMDB0029275
N2,N2-Dimethylguanosine 8.028132337 311.1228871 0 0 RSPURTUNRHNVGF-IOSLPCCCSA-N HMDB04824_HMDB0004824
Ile/Lys/Pro 20.15170566 356.2423032 0 0 GLYJPWIRLBAIJH-XUXIUFHCSA-N 0
Glu/Ile/Pro/Pro/Tyr 3.117830973 617.3054001 0 0 PGPGEWIHDSPMME-RYDHTMFISA-N 0
biolumazine 8.144029817 240.0859005 0 0 AEKCRCJCGPCCRN-PRKKPRNGSA-N 0
2-Amino-5-(methylthio)pentanoic acid 16.25657535 163.0667512 C17213 0 SFSJZXMDTNDWIX-UHFFFAOYSA-N HMDB0030406
8-Oxocoformycin 7.958630037 282.0963997 C02243 0 PICFAMQFTUCMDC-PNHWDRBUSA-N 0
5-Acetamidovalerate 12.27998467 159.0895214 C03087 0 TZZSWAXSIGWXOS-UHFFFAOYSA-N HMDB12175_HMDB0012175
N-a-Acetyl-L-arginine 14.23607962 216.1222951 0 0 SNEIUMQYRCDYCH-LURJTMIESA-N HMDB04620_HMDB0004620
N-(2-hydroxytridecanoyl)-4,8-sphingadienine 3.470796288 509.4449816 0 0 NFZHZBZONXPYAQ-UHFFFAOYSA-N 0
2,3-Diaminosalicylic acid 8.032557072 168.0538179 0 0 CGKSFNAGRBJNJO-UHFFFAOYSA-N HMDB13159_HMDB0013159
N-(2-hydroxypentadecanoyl)-phytosphingosine 3.153008718 557.5018134 0 0 GBZONYOEPVAVLC-UHFFFAOYSA-N 0
Glu/Ser/Val 16.43319168 350.1804268 0 0 DMYACXMQUABZIQ-NRPADANISA-N 0
Duloxetine 19.23376326 314.1450988 0 0 ZEUITGRIYCTCEM-KRWDZBQOSA-N HMDB0014619
Asp/Gly/His/Pro/Trp 4.290866852 632.2334794 0 0 LTVRUDWGBARDKB-QESAQDPVSA-N 0
Oxomemazine 16.14207386 330.1402684 0 0 QTQPVLDZQVPLGV-UHFFFAOYSA-N HMDB0240230
Secologanate 16.93820007 374.1205741 C01957 0 PUEUIRDVQIKCCG-ZASXJUAOSA-N 0
Isoputreanine 15.87092904 160.1212447 0 0 JUBNBYBUFCFLHB-UHFFFAOYSA-N HMDB06009_HMDB0006009
PS(20:1/22:6) 2.992513168 861.5501135 0 LMGP03010557_LMGP03010618_LMGP03010780_LMGP03010675_LMGP03010809_LMGP03010836 MUZCZBHSMGVMMH-JIHIPKGJSA-N HMDB0112700_HMDB0112564_HMDB0112804_HMDB0112869_HMDB0116780_HMDB0112632
3-hydroxypyridine 7.755228717 112.0637168 0 0 GRFNBEZIAWKNCO-UHFFFAOYSA-N 0
Folic acid 17.24007832 441.1395949 C00504 0 OVBPIULPVIDEAO-LBPRGKRZSA-N HMDB0000121_HMDB00121
N-hydroxyvaline 8.326837045 133.0740643 0 0 PXEKBQAJOBYINU-UHFFFAOYSA-N 0
PS(16:0/18:0) 3.018827993 763.5345334 0 LMGP03010854_LMGP03010870_LMGP03010850_LMGP03010906_LMGP03010865_LMGP03010938_LMGP03010924_LMGP03010888_LMGP03010895_LMGP03010932_LMGP03010912 UYGORIHCWHGAJE-AARKOHAPSA-N HMDB12356_HMDB0112511_HMDB0012376_HMDB12376_HMDB0012356_HMDB0112295
{4-[3-(5-hydroxy-2,2-dimethyl-2H-chromen-6-yl)prop-2-enoyl]phenyl}oxidanesulfonic acid 16.34701887 402.0765644 0 0 VIUAPRYOYVMJRG-UHFFFAOYSA-N HMDB0125870
2-{4-[-1,2-diphenylbut-1-en-1-yl]phenoxy}acetic acid 3.446068625 358.1569524 0 0 QIMQCARYIBIRDS-ZNTNEXAZSA-N HMDB0142451
N-Acetyl-D-glucosaminate 14.64225438 237.0848352 C01133 0 LZKNVSNNPRQZJB-UHFFFAOYSA-N 0
2-Heptenal 3.192431259 112.0889399 0 LMFA06000019 NDFKTBCGKNOHPJ-AATRIKPKSA-N HMDB0033827
Dehydrophytosphingosine 3.327664566 315.2774091 0 LMSP01080009_LMSP01030002_LMSP01080003 CQKNELOTFUSOTP-ZHACJKMWSA-N HMDB0038057
4beta-Hydroxyobovatachromene 11.26360191 370.1408554 0 LMPK12020219_LMPK12020220_LMPK12020213 GUGLXICOVCCFRU-GBESFXJTSA-N 0
tirandamycin E 3.664183384 419.1942721 0 0 PPAGWZPNZAEPAJ-KXZKNHMFSA-N 0
Arg/Thr/Pro/Pro 20.61604156 469.2641734 0 0 IWFJNOAGUAPCAE-QTVXIADOSA-N 0
N-acetyl-9-O-acetylneuraminate 14.99423896 351.11711 C04017 0 NYWZBRWKDRMPAS-ZXQYLZRESA-N 0
Cys/Asp/Glu/Pro/Thr 13.01379445 563.1902638 0 0 FFJBCPXEBCTLQB-IQXDSVOMSA-N 0
Lenticin 8.112739995 246.1367688 C09213 0 AOHCBEAZXHZMOR-ZDUSSCGKSA-N HMDB0061115
Alanyl-Serine 21.11498042 176.0798202 0 0 IPWKGIFRRBGCJO-UHFFFAOYSA-N HMDB0028696
3-nitro-2-pentanol 11.49567548 133.073972 0 0 CHOTTWGZEKCPHA-UHFFFAOYSA-N 0
tembetarine 21.10919354 343.1775045 0 0 ABSDACFLIMOXJY-INIZCTEOSA-O 0
ATPA 7.299075492 228.1109066 C13733 0 PIXJURSCCVBKRF-LURJTMIESA-N 0
deacetylcolchicine 15.0105476 357.1568096 0 0 HFPMXDMZJUJZBX-AWEZNQCLSA-O 0
furaneol glucopyranoside 16.03904165 323.1215675 0 0 ZCBCXLRKTUDKOP-TUWMNXLUSA-N 0
Asp/Thr/Asp/His 11.61922887 486.1713321 0 0 GDHABJPUKHHHCJ-SRLZDQKOSA-N 0
Ala/Glu/Glu/His/Arg 16.08949696 640.2912388 0 0 OEPRXZSTYVCKHF-SRQBIAJPSA-N 0
N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]- (S)-alanine 9.17302653 368.1040465 C01314 0 LNRYWMBIOOXPID-MLHUMARHSA-N 0
(5'-(but-3-en-1-yn-1-yl)-[2,2'-bithiophen]-5-yl)methyl acetate 15.31005012 288.0281828 0 LMFA12000356 SYEWLUATUDURPR-UHFFFAOYSA-N 0
METABOLITES_END
#END