#METABOLOMICS WORKBENCH DovileAnderson_20220206_155151_mwtab.txt DATATRACK_ID:3066 STUDY_ID:ST002104 ANALYSIS_ID:AN003440 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 NEGATIVE
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 3.5 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
10-hydroxy-undecanoic acid 5359379.132 13556051.36 17707603.65 310929747.9 525602947.9 401167798.2 1380851215 1248365923 1225089511 5851596.819 5888252.779 41416498.91 46327237.88 51884637.09 144499780.9 106635558.3 66731412.85 370717612.3 611417282.3 232422158.8 269231679.9 320097976.3
sodium dodecyl sulfate 2712709.088 2764492.784 2904459.745 43977415.91 37112008.6 35405191.96 45009684.07 49431018.59 57093317.55 4136310560 4282376755 660286358.8 699918745.5 300034193.4 5692902.218 1037312311 9435881.101 132127799.2 142075596.2 214789391.9 228950976.6 227364847.2
xi-gamma-Undecalactone 0 624800.8688 669290.3193 413925759 591624013.7 548572280.3 777570870.6 767128513.7 823649168.8 8290193.423 7028207.754 276935926.9 281925119.9 261922528.2 313338720.7 268647277.5 240350768.3 629850345.5 685582043.7 377150986.4 371659091.7 396220268.3
Lactic acid 4188376.629 7387791.58 23851387.31 1295420049 1022579099 1015106097 936012698 1035652397 872927569.3 110860340.7 106462932.7 619078264.7 670266288.3 599246825.3 742415090.8 762728466 768522571.8 102430375.5 105449026 745715075.3 705258066.9 683862586
3''-Chloro-3''-deoxytriphasiol 0 0 0 55215252.8 27833823.93 26839425.03 119568809.9 142523042.7 185478407.2 108586716.4 133728337.2 6094863.401 6050035.176 3883332.593 4215336.642 4621622.967 6432460.542 135181757.7 157505213.1 14153441.76 15584064.21 18344824.29
Palmitic acid 26979841.04 34737444.17 38512334.8 752279011.7 959479917 790838611.8 845097173.9 953338999.3 796718627.1 1357160518 1413144299 756325029.7 646411273.2 679007079.5 759840274.9 615866597.7 764387053.4 1350207515 1378774944 601210018.6 614150882.7 606892650.9
alpha-Ketoisovaleric acid 584309.5732 824545.6387 852723.7281 197550488.2 155128255.3 177951953.1 165672863.6 180184585.7 133032518.3 1025284.011 743226.189 12633534.06 16175229.39 32374786.47 29160354.02 28333785.39 27406812.83 1404505.698 1357826.733 74002779.33 96112894.5 91451820.81
Stearic acid 14587380.81 16921870.13 17276256.06 602081355.8 785432026.9 656785669.3 737611464.5 784065764.5 673320931.2 1028696852 1054372179 643973013.1 528814303 576641615.4 638199196 483796198.5 623046989.7 1155111968 1153578379 479797800.8 496561706 485670876.8
2-C-Methyl-D-erythritol 4-phosphate 0 0 0 251445367.1 190026959.7 199793914 346670156.3 288688723.9 321627301.6 215819220.3 970218418.2 116782909.2 114674224 71096942.34 10370822.18 15983974.7 19017947.54 991304264.9 972657508.4 139443506.4 146836980.2 157878758.7
Malic acid 0 0 0 220267139.6 238183572.5 272523044.9 343389461.7 262090056.5 292076328.1 6121764.982 36501031.73 109537224.2 163415441.5 150152813.6 47296647.23 56274060.77 59987549.94 22115716.13 22019370.88 165195348 153985507.8 142983863.1
1-Nitrohexane 3695859.944 9848628.582 23787820.81 279305836 302926853.4 304483269.8 296566583 326816310.3 318866797.2 135034596.2 147444545 91347029.85 87349496.41 82327537.66 83791130.39 87143597.95 88084928.66 151075072.7 157052788.6 158472660.6 160423267 167275839.2
tyrosinal 0 0 943811.2407 247059511.8 238481868.6 244898543.9 272198267.8 279980362.8 278803619 51832558.19 52163983.87 24836812.42 21807257.55 19756866.75 17006803.54 18722852.29 17840422.53 57021546.72 53400932.06 105919493.1 109708615.5 117445525.5
5-Dehydro-4-deoxy-D-glucarate 740676.1688 620824.6154 827688.6023 48151314.63 40170328.54 88444638.23 107716464.1 128344870.4 86846497.18 67224873.95 222967611.2 34446621.12 40298358.92 47256290.71 24883089.73 37878192.62 36400415.59 154904390.5 178544853.2 39745476.14 37997889.96 37107874.58
Phenyllactic acid 0 0 0 2571000.916 2591537.085 2253762.718 2923382.092 2474508.282 2298793.905 1004800.746 1063156.829 540107.7605 712415.4726 1369122.561 2667789.516 2849837.218 2823015.414 1241174.135 1101274.749 5511215.984 5587498.798 7669467.146
Hydroxyphenyllactic acid 0 0 0 16157190 15431597.93 16870474.72 17291535.15 17262750.59 16175527.52 4083522.014 4592578.63 4158342.379 4613446.273 4593569.382 8186694.388 9354444.156 9422711.206 4782203.429 4523133.965 13558636.87 14131065.54 15376593.76
4-methylmorpholine N-oxide 2029840.511 3096716.702 10824739.92 173123241.3 155375893.7 151188482.8 199554928.8 204956159.6 215390770.7 42809989.9 48131080.66 19317044 16015895.07 13729938.03 12695131.23 13299374.76 13561002.8 45600468.15 45563992 82598186.09 81043919.25 89581303.93
Tyrosine 0 0 0 104527048.3 97100202.32 101074662.8 181831436.8 153063071.6 170420173.1 42479215.39 50120654.26 28628855.75 25855794.05 26419222.74 24613243.32 30089807.65 28541177.47 54862025.79 53811278.84 95600773.06 100019559 101787302.5
5-Hydroxypentanoic acid 443771.2812 535591.8567 490654.0412 16109553.16 14191149.52 14491520.31 19125317.47 17366020.16 14744306.11 10099302.75 10641109.6 8291372.392 10953371.59 13777702.51 9909141.705 12428089.12 12177985.06 12271480.79 12122339.09 21744178.83 26851185.77 26178066.23
2-Hydroxy-4-(methylthio)butanoic acid 0 0 0 4084789.347 2440609.946 2590152.178 2933042.609 3375120.162 3318822.745 0 0 649534.643 0 0 0 1310120.644 1446385.608 0 0 3756245.68 4952210.425 5112472.696
Oxoglutaric acid 0 0 0 15858266.27 14347952.33 16126997.29 61315830.68 27893440.32 36672673.78 0 1325224.782 6633708.591 8377810.299 8019473.143 2629870.014 3204169.007 2639278.605 689716.6605 758090.9105 8435475.426 8028257.464 7876482.229
Myristic acid 8109544.399 10117829.62 9979308.046 54155359.08 62679208.99 56980276.55 63023533.23 67795225.85 61363555.77 101337115.1 105239428 42939855.3 37747983.07 44988209.88 41862569.38 38344154.45 43733372.27 120948215.4 120932943.8 38989948.88 37904009.75 38875542.89
5-Sulfoxymethylfurfural 0 0 0 60100278.72 42082016.5 42359718.11 57763694.35 62317579.72 57465379.55 0 0 5326169.278 8330758.953 11154704.3 5350411.246 8877730.893 6929521.806 0 0 20372344.22 19408541.54 18023609.33
FA methyl(8:0) 33352358.1 33143614.42 33544613.17 27839968.67 36203725.87 31065725.84 39848879.15 46598125.22 38505040.68 33976692.29 34895574.09 28866260.35 24136945.86 27833243.87 32045843.42 27103190.27 25062733.24 28721862.13 33286898.34 16196804.18 15529889.87 15139532.54
4-Hydroxy tolbutamide 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
Fructose 0 0 0 65713351.56 55716694.95 57010978.38 41341373.8 51392783.73 48202229.41 44768998.3 47740726.88 16395431.92 11500334.39 8780900.654 3716868.533 3442999.635 3627179.909 49600608.72 47816018.12 26698468.15 22957567.92 23931543.31
N-Undecylbenzenesulfonic acid 0 0 517084.4786 15448947.72 19817868.85 12603629.18 15261943.68 11241141.12 12669824.52 23926635.36 23624031.09 31206527.92 10687095.24 9589244.015 25601176.91 7678065.992 35451717.8 62071469.23 64339478.18 14918687.41 14371034.82 14187991.13
Argenonic acid 0 0 0 6430898.406 12419488.24 9494360.651 36909582.71 31640859.81 36222103.21 0 0 2532194.059 1917431.342 2078107.262 2041268.588 1893119.435 1768565.209 15080979.5 18127655.44 4574599.076 4060458.587 4870845.68
Dodecanoic acid 12136915.68 12330547.26 12217113.77 36605863.21 41437764.03 40309193.13 36494181.68 42665084.32 36938435.97 30423246.14 28932675.88 17079167.85 14276832.77 16175885 18387846.22 16065533.28 18056661.57 30101146.89 32088302.12 25425497.42 25017454.56 23412651.69
octadecenoic acid 1340167.284 1830502.739 1224881.999 25894922.91 41992822.64 31024894.02 35531904.31 39529798.27 35962636.39 48192723.45 46770055.94 23284056.76 19275825.49 21021332.28 33108568.07 25830109.37 32334450.03 67200870.68 69783780.29 25161950.47 25072250.25 27257904.27
Succinic acid 1696584.415 0 2708992.604 28873655.11 18996989.65 19939228.79 32864115.15 29199487.29 30959895.4 6746799.48 19215007.43 10879144.52 10638556.52 8765101.264 4359136.414 7268420.472 7488769.613 19252960.92 19129180.95 11534573.71 10977836.16 10447587.74
Ala/Leu/Arg/Arg 202031067.6 211902707.2 187675536.5 40839507.51 38829386.62 39017555.2 25761972.53 29545727.93 27250891.53 59376646.83 52308922.69 61410927.01 61733215.41 55570165.57 67069416.64 56562333.75 65753161.79 58602511.96 56383845.01 38094217.06 38066054.08 33826989.18
indole-3-acetyl-isoleucine 0 0 0 2567875.812 1655241.978 1274770.706 4811646.45 6051175.915 7631514.829 4491643.876 5297911.993 0 426704.6198 0 426785.6956 0 0 5637628.636 7024874.984 597019.841 696499.4596 1059691.279
2-Hydroxy-3-(4-hydroxyphenyl)propenoic acid 0 0 0 7791968.462 6329679.539 6475339.285 7443412.685 7744715.167 6359817.813 0 0 516435.5026 734648.6366 760552.3065 863585.6 838952.7189 642488.5464 0 0 3517257.845 3652661.074 3723883.326
Phytuberin 7735946.9 8030261.844 7397231.426 29305943.13 21747612.41 22432690.43 18387846.58 33984202.1 20754405.79 16543147.52 19815798.21 25408366.97 12300417.22 13337250.01 24248796.93 12626113.89 16914914.74 20220645.54 18510712.29 15183906.5 15459351.32 16187877.31
2-Hydroxycaproic acid 0 0 391741.2422 5124288.132 4956205.267 6477221.001 5297207.055 4296708.85 3418432.308 1202790.21 1251802.002 1943656.724 2953562.633 3847031.198 5510028.989 4370535.446 4605749.373 2136484.345 1749532.035 3527574.836 3786591.906 3682286.788
2-Dodecylbenzenesulfonic acid 0 0 0 11563580.35 15511460.4 11091582.34 11361102.14 8978259.88 10176380.82 18115982.62 18378686.7 23497455.75 8607465.268 7806638.837 18911738.41 7097684.146 31216363.45 43514416.45 51428345.98 11661529.87 11372613.95 12287882.69
Capric acid 6379552.411 7328408.799 6509324.489 22024300.71 26839762.92 27973892.19 28158385.56 28072531.67 24440062.12 11120138.48 11905481.92 8998843.144 9137694.943 11178169.94 10533404.33 10898025.35 9411827.122 12499332.98 12697293.38 13990762.75 13148463.35 13649612.44
N-Acetyl-D-mannosaminolactone 0 0 0 25080082.5 10453125.38 12090651.22 27801496.54 23286360.55 21057970.55 571373.3645 349811.9737 1324308.442 1414849.559 1416590.022 1697211.824 2299239.3 1835843.237 498618.1023 329090.6572 4373429.013 3145215.299 3012129.378
Pyruvic acid 649554.5917 549403.691 533893.1295 34601284.34 25331466.95 26535248.33 27420679.08 28254249.76 23732421.87 360553.7376 356289.5769 8333072.827 4679943.505 7623889.491 1067910.663 1191708.853 602734.2385 286725.095 261324.5762 12428206.64 11863790.62 12004130.98
N-Acetyl-beta-alanine 0 0 0 1121131.76 1512813.308 1355955.779 1248423.517 1559755.712 1180337.387 12066141.1 22729454.4 24498959.69 29729502.67 38986615.5 35849577.76 49997334.3 46737435.77 22447400.13 22744928.25 7013475.525 7254855.273 7640048.904
Pimelic acid 578009.4776 716484.6627 620250.6141 15893633.63 16430301.7 15310475.52 26221099.08 21958253.73 21676145.46 679256.0114 483994.8415 4495141.682 6739710.949 5064757.462 6511328.904 8412494.061 4945439.948 24057097.5 19569319.04 7243053.96 8193517.892 9030591.068
N3-hydroxyethylcytosine 0 0 0 5396398.127 5706886.773 6963947.576 8027363.927 6437577.725 7561553.862 1313054.057 15129637.29 1136450.64 1415028.458 1498383.882 874246.3609 1360495.107 1512677.487 5953464.676 8202499.132 2824803.467 4281977.319 6544984.216
2-trans,6-trans-Farnesal 1178839.822 1390721.461 1419681.234 30467626.78 28556436.54 29413262.51 15844281.59 21534120.77 18422224.23 30735307.47 32669580.5 44171904.74 40817316.48 36982834.29 47089848.43 41279308.71 40067228.26 15870668.64 17578999.1 25524781.71 26324708.12 29099719.11
Galactose 0 0 0 27748916.62 24424354.54 23809024.4 14407794.87 25611135.88 18084862.68 13684143.26 32051732.09 20833438.37 20587003.77 17423153.9 7779709.954 15804588.59 13994716.55 34643451.53 35176177.96 11830308.75 12056513.09 12431901.43
2-Hydroxyglutaric acid 0 0 0 9093852.281 5268936.376 6007647.718 20271019.58 11880868.84 13918386.63 0 3978273.016 830491.4603 749622.1201 1043407.864 930429.4501 883368.9379 828488.5091 3814779.376 3710482.583 2390707.508 2459189.6 2831896.653
PG(22:6/22:6) 0 0 0 0 772103.3191 554854.5752 2530514.483 2551657.413 3174638.72 0 0 842639.9964 731055.5742 551761.2474 441243.5376 561509.5111 452935.2594 0 0 1126043.398 1002420.062 1062708.975
UDP-2-acetamido-3-acetamidino-2,3-dideoxy--D-mannuronate 0 0 0 16232465.95 8553463.467 9965813.358 14493129.24 16197557.44 18421199.05 0 0 0 0 0 0 0 0 0 0 620337.58 535435.0446 969192.9014
Undecanoic acid 1938527.213 2246715.319 2618888.622 4879560.911 7129009.156 6589855.685 8638364.01 8315052.803 8616486.614 2288330.379 2582749.562 3590250.767 3631262.517 3522593.377 3941962.095 3490016.841 3386518.27 6906404.607 7155514.06 4057431.011 4493375.81 4167726.626
Citric acid 1153769.515 836510.9903 885669.1392 17083052.46 18072560.89 18432459.74 13326602.67 14410943.53 12444421.53 5426702.775 8954927.841 3236297.905 2879724.329 2790201.896 3025142.604 2786923.658 2812024.785 26236311.84 16365342.09 16023248.3 13995767.59 14387329.12
N-Desmethylzopiclone 0 0 0 2060641.619 1176761.424 1207496.024 671435.6954 1016712.039 893910.6131 1244360.549 1410279.659 1496828.544 1154056.835 1101960.457 1212389.522 1105818.312 1071909.439 1469337.775 1369321.134 763715.5429 759409.339 765177.7325
Glycerol 3-phosphate 0 0 0 2355280.915 2777673.135 2985574.238 11798755.75 5132534.885 7184622.251 0 319788.5402 4971623.382 5930327.738 6958436.69 5264035.085 9991996.147 9916997.412 273646.4616 381280.0345 5851471.619 7248911.281 7786658.561
Cys/Met/Met/Met/Trp 0 0 0 665978.7636 0 0 668200.3936 657123.5748 710027.0315 946238.444 1007451.439 0 0 0 0 0 0 1376529.16 1362769.746 0 0 0
3-Ethylmalate 0 0 0 10610878.75 9885259.274 9687351.453 13649505.6 12746153.41 13355852.44 8342419.786 11777376.96 5490469.002 5652299.049 5151038.35 1932070.184 4003431.751 3525265.388 11304535.3 10598070.08 7078400.142 7335386.862 7340837.53
FA (18:2) 1417523.557 1324572.844 1160123.921 4928545.985 8925281.563 6855883.495 5596193.685 8015357.633 5375914.241 9868513.52 8361304.066 3571727.043 2456725.138 3370767.05 4156338.406 3854509.368 7371549.101 15036622.84 16002107.96 8003043.714 7914237.422 8359353.632
Heptadecanoic acid 887647.6087 1041058.048 845322.4406 6641408.36 9605951.558 8486357.853 9773782.019 10664242.29 8329062.742 16843225.58 15859239.11 7381740.271 6779827.515 7121479.515 7471312.69 6286086.232 7154883.27 25064275.22 25090311.68 6844846.004 6256146.838 6292850.451
Ala/Met/Thr/Asp 0 0 0 0 0 0 0 0 0 205341.369 228351.2336 0 0 0 0 0 0 0 0 9418782.537 8850985.283 11161471.9
ascr#24 0 0 0 10237181.59 10190502.99 9945749.667 11875166.74 10718537.78 10283913.38 17270790.32 18580147.39 8747077.084 8945553.78 7784501.29 8697239.285 7633712.525 8315852.223 12154950.8 14646341.62 6628464.198 7763997.067 7388517.288
potassium dihydrogen phosphate 0 477045.1037 469542.4823 1877506.587 595170.0176 711028.5985 1237548.301 1939016.766 898838.8355 390762.0674 0 396461.7879 396778.8693 362429.87 770723.6149 354803.2221 452005.4433 0 0 368467.9532 353627.9533 333238.9406
Caprylic acid 4148261.578 4722361.685 5192428.156 12485776.38 13975590.35 13775349.1 9596423.789 12126337.86 11827436.34 10494723.86 12904050.19 7348612.481 6440639.587 10256002.62 6556605.728 8037733.057 6259775.595 5864233.235 6278563.128 6981969.407 6905292.243 6265388.274
1-Pyrroline-5-carboxylic acid 0 0 0 4999992.924 2098404.362 1986633.304 9344626.143 8907066.037 11608716 0 419228.8714 1161165.378 1862553.087 600507.9763 0 703775.9421 847458.503 234436.3769 484410.1074 947406.7597 1061816.596 1598259.652
Neryl formate 0 0 0 2819835.9 3571495.319 2735754.733 5070129.343 4404433.694 4864786.519 0 0 1938065.942 1600775.679 1361659.325 1781631.595 1383978.58 1322742.568 3526231.009 3692412.502 2035053.633 2098126.133 2107294.197
FA methyl(14:0) 2123114.035 2195879.747 1925127.225 6567279.263 11153369.81 8039261.516 7707006.363 10376029.22 8562745.013 15513473.44 15020692.02 6715359.766 5284373.718 7566772.927 7590330.599 5882092.851 7748160.449 19067888.07 21358243.9 5632067.536 6199513.27 5443318.369
PI(16:0/22:4) 0 0 0 1583736.673 5178745.084 3194906.345 3553584.806 3720012.397 4359720.335 454841.6449 0 841725.1746 1450970.615 1079103.359 2862820.064 2255548.59 1762004.754 452246.0638 272959.2174 3450757.092 3162345.687 3281658.022
PG(18:1/22:6) 0 0 0 578208.1624 3569189.301 2467329.26 5129646.569 4581390.107 5262988.724 0 0 1879373.838 3153581.269 2243896.423 5364558.427 4748935.044 3545460.492 0 0 2861571.404 2695576.239 2825506.227
2-Methylacetophenone 0 0 0 1435875.928 310914.3766 0 546148.7383 6068742.272 282101.9719 1084339.352 1546790.671 739107.0749 473731.6811 377956.6697 474137.5003 0 689955.6285 614373.8122 672465.632 531626.3142 478401.2476 508258.3526
Arachidonic acid 0 0 0 1305621.843 1239896.154 1543788.716 1871451.506 1514900.611 1555441.471 13634371.86 14720923.14 0 0 0 0 0 0 19256316.02 20531968.13 550009.196 643203.7403 699988.5825
Palmitoleic acid 0 640945.0921 631301.2802 7353008.992 14166658.07 7242586.966 8366871.904 9049874.766 10075387.89 10388930.28 9984962.962 3150183.049 2230881.31 4925682.597 4664569.613 5001675.631 6081277.843 13202110.74 14097691.24 3867981.802 4303568.278 4167112.213
3-Dehydroquinate 0 0 0 2897031.443 3365986.377 3086640.701 8811000.67 8565401.683 9282788.041 3728666.985 4717647.349 3229368.05 2960256.12 2642331.845 2290861.301 2792230.049 2757014.084 5080718.669 4337960.051 3991977.327 3821445.497 4448167.948
alpha-Irone 3528474.486 3730579.595 3673273.528 1569775.892 2340115.061 2539887.24 2082245.235 2447177.61 1357178.707 10024413.4 10584940.77 2788604.681 2090330.355 3109784.235 2088617.505 2275826.016 1673399.126 14465209.73 16998918.03 2185736.781 1878549.106 1841651.521
2-Hydroxy-2,4-pentadienoate 0 0 0 7701177.834 6588049.885 7566256.382 8331692.077 8002924.468 8426585.239 7182746.027 9447427.215 3425496.465 2513573.204 1829011.85 641781.1617 624609.5929 757361.7094 10169147.55 9218423.123 4266705.39 4498916.403 3932237.2
Ribitol 5-phosphate 0 0 0 0 0 0 0 0 0 0 3840343.955 402244.7465 744483.207 811896.1098 275410.3452 334738.7114 457586.4066 16470648.42 16020813.52 346717.7312 308680.1505 304451.3605
Lys/Lys/Lys/Met/Tyr 0 0 0 810987.203 751318.7161 0 3744923.158 3607284.567 4839264.59 2265932.636 3227943.68 0 0 0 0 0 0 3187721.767 4267419.552 0 0 0
a phenothiazine 0 0 0 3592466.839 3566155.73 4043812.853 120222.5384 1377960.661 283114.7923 227682.7541 110982.1102 0 0 0 445745.4037 0 0 0 0 241687.4461 144454.9309 172497.8991
trans-Dodec-2-enoic acid 0 0 0 6291023.4 6791697.182 8091390.973 7968588.394 6789121.384 5660710.614 0 0 856306.3433 794799.5348 1098787.878 1061880.68 1077980.484 1007902.07 0 0 3207270.613 3503995.877 3345247.521
tunicamine 0 0 0 0 0 0 0 0 0 506068.9439 15971886.29 1271491.537 2819183.401 3877537.331 0 1489959.953 876911.7373 12946410.48 12230544.96 0 0 0
Koryoginsenoside R1 0 0 0 0 351105.1479 349115.6958 1190542.386 1056283.929 1260766.821 0 0 328666.7245 360038.801 203063.9087 0 0 0 0 0 335392.615 397503.7818 439688.7557
PS(37:1) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 604801.0341 575796.1981 374722.6685 0 0 1306623.041 1398954.007 1504617.671
Phenol sulphate 0 0 0 4062860.034 2518734.597 2825365.336 7369001.201 7086007.947 7515363.791 485164.029 671332.3265 2154621.089 2119748.757 1526050.816 1670009.406 2047122.475 2259056.987 1224496.531 1138691.983 2014068.191 2617197.961 2758843.436
Indolepyruvate 0 0 0 455860.8045 352202.1231 388155.3177 299376.1479 332379.5279 279218.8894 0 0 0 0 0 0 116896.4501 0 0 0 341768.9212 385172.3501 380832.9807
4-Hydroxybutyric acid 0 0 352786.0701 6514213.909 5385627.731 5757699.111 5482046.569 5326336.219 5015507.968 1845365.325 1742305.057 1440926.853 1351057.991 1259211.021 1144891.305 1370831.752 1296296.846 1604348.745 1874979.659 2847100.906 2630234.523 2778986.004
PI(16:0/20:2) 0 0 0 829714.8542 3257218.305 2281378.498 1899915.573 2011387.054 2279468.306 0 0 2968268.449 6234730.588 4796354.7 14150921.49 11156992.01 7951976.631 0 0 3666441.906 3285602.892 3555464.255
Trifluoroacetic acid 1320450.311 1148740.156 0 5732308.577 5407907.852 4741234.322 4409531.218 6571318.806 5392660.752 6146420.284 2740803.871 2024899.116 3034840.478 2468947.44 804552.8736 1684472.208 2073160.048 3900220.024 2656777.863 3435309.462 3210228.708 2887220.397
Ala/Cys/His/Asn/Gln 0 0 0 3837981.802 3527137.773 3388186.306 5075897.722 5721737.035 5905174.366 1926961.951 2427476.657 3187657.2 3289039.219 3187797.403 2117038.442 3003631.567 2749179.992 2531037.395 2290539.649 3061433.025 3585697.639 3482582.934
4-({2-[(3-{2-[2-(acetyloxy)propan-2-yl]-7-oxo-2H,3H,7H-furo[3,2-g]chromen-6-yl}-1-hydroxy-3-methylbutan-2-yl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)-2-aminobutanoic acid 0 0 0 679747.6316 207308.6055 180434.2556 3202558.287 3830158.418 5720398.893 0 0 0 0 0 0 0 0 0 0 0 0 0
Cyclovariegatin 0 0 0 0 0 0 0 0 0 0 0 2646919.571 2499107.513 1824852.702 1190190.895 1030680.932 1191883.349 10144725.84 10239249.74 1056390.373 1717885.563 1161643.166
Phe/Ile/Met/Arg/Val 0 0 0 1963724.797 1597424.251 2499034.092 2518147.23 2320576.045 1723401.771 7267895.834 7081190.554 1207937.844 746778.8075 1021240.457 658557.0258 739773.093 856664.9684 8294635.105 10160886.44 1141185.6 1266176.31 1294892.814
(2R,4S)-2,4-Diaminopentanoate 0 0 0 2367294.971 1799531.26 1724564.07 2552196.302 2748254.793 2811745.435 5263009.608 5422526.364 3632237.917 3183711.719 2748143.813 2550634.214 2875438.51 3032364.262 6151951.885 6004909.189 2072851.056 2078779.032 2106789.34
Tridecanoic acid 2147407.088 2329835.951 2354533.249 3328061.987 4237483.335 3925466.979 3437156.144 4431417.27 3548730.202 3115556.478 3637828.199 2457585.464 1652196.598 2403583.728 2533298.022 1485152.11 2375133.369 2975974.481 3243600.333 1723591.614 2200789.385 2148194.972
Allantoin 0 0 0 1980648.216 1349196.878 1602084.657 1562352.147 1567038.171 1389485.494 1773859.111 7409259.521 1624509.973 1637773.931 1606922.469 1318064.639 1506308.351 1477782.134 8329131.778 8186689.6 1213415.897 993890.7299 1091777.19
2-(Hydroxymethyl)-3-(acetamidomethylene)succinate 0 0 0 3880053.401 5014084.789 5423971.25 4710080.775 5335435.356 4158344.217 0 0 117185.417 133500.2242 155840.8756 311100.1932 275626.8896 227302.9755 0 0 1968938.32 2013158.147 1924583.38
PG(16:0/18:1) 0 0 0 479504.7745 2599352.371 1461419.487 1840088.372 2071463.051 2758071.864 0 0 1305014.019 2172377.614 1777438.102 8227955.47 6868852.791 5446541.948 0 0 2485294.808 2470604.642 2437289.38
3,3'-Thiobispropanoic acid 0 0 0 3048528.136 2411397.095 2696595.727 4457040.803 4306373.743 4761242.669 1758358.869 2015743.826 1382441.055 1370195.609 1028166.156 842828.5689 1299402.866 1221094.409 1733768.484 1867417.075 1748463.855 1729545.497 1916068.875
Arabitol 0 0 0 3420925.78 2793791.416 3165152.021 2946338.116 3642967.466 3055646.287 6836675.859 8047023.405 8635532.848 8161959.242 7746975.81 5972607.215 8317729.447 7849132.295 8604176.406 8274855.163 5001416.521 5297497.347 5165244.356
Viscutin 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
Phosphohydroxypyruvic acid 0 0 0 2673312.078 2516629.212 3970435.549 1997013.789 2248050.254 1720253.771 5716113.967 0 3759789.773 3799986.529 4660329.477 2860922.288 3533463.62 3902433.952 0 0 2810063.695 2895263.677 3236057.375
Uridine diphosphate-N-acetylglucosamine 0 0 0 0 494201.0655 530945.4162 1371915.332 483567.2205 666266.1474 0 0 3075391.889 5002742.799 7344610.541 1269424.317 2766016.981 2854450.056 0 0 1420999.061 1786300.719 1612303.772
12-epi-hapalindole F (isothiocyanate) 0 0 0 0 0 0 1178839.255 629740.3612 1096838.502 0 6091373.606 1921314.12 2105114.221 1730348.239 0 1728556.182 1638104.537 7393143.079 7608805.298 956537.0063 1075574.462 1116594.182
Asp/Arg/Arg/Thr/Tyr 0 0 0 0 679852.9595 822774.5922 524561.5279 776290.8489 452321.485 2205892.21 3296369.334 0 0 447195.6881 0 0 0 7296311.331 7322415.505 0 489843.6808 521888.0099
gamma-Glutamylvaline 0 0 0 1086681.358 1061570.23 826658.2977 3725993.463 2920319.849 3408855.098 330270.9249 201563.6687 341367.0177 264239.2667 0 0 0 284758.2903 447006.3978 320732.157 0 0 0
PI(18:1/20:4) 0 0 0 727463.9687 2787306.958 1483862.381 2314767.841 2519244.146 3113314.265 0 0 822409.003 1196153.12 894647.7513 2246591.98 2097064.247 1572244.501 0 0 1822009.607 1687164.038 1726739.73
2-Methyl-4-amino-5-hydroxymethylpyrimidine diphosphate 0 0 0 3133588.173 3836636.971 3705835.652 2724423.711 2645413.876 2344978.281 535874.3783 0 2645121.785 1849808.524 1913364.461 7097288.055 3962204.464 4446088.587 0 0 4706125.202 3759517.416 3671114.119
FA oxo(16:0) 0 641405.1502 532076.9068 2918093.801 3558939.363 2730873.874 3017846.891 4174824.917 2560084.063 2672576.298 2254670.805 1303806.663 1286895.318 1187787.028 1803556.429 1071665.515 2042805.853 3804450.181 3267949.218 2314695.81 2022471.789 1846266.568
Glucosylsphingosine 0 0 0 3057845.946 3273689.241 4148489.569 3381174.024 3814539.122 2865487.985 0 0 0 0 0 0 0 0 0 0 1516267.45 1436148.54 1511892.722
(R) 2,3-Dihydroxy-3-methylvalerate 0 0 0 3013749.68 1902726.207 1944003.694 2866316.124 2976678.634 3446177.359 682995.5894 586695.7477 471770.5507 458567.9509 433886.9721 389827.8248 433145.638 465574.7655 564549.5249 516773.932 988956.0494 1106827.975 952565.6301
N-phosphocreatinate(2-) 0 0 0 787471.7233 894071.0355 991288.6362 1035845.309 544173.0157 796770.8177 0 0 1763206.022 2952335.77 3761903.819 3439295.432 6159626.54 5318983.546 0 0 1652034.109 2335785.579 2137822.103
Ethiin 0 0 0 0 0 0 0 0 0 5345932.413 5671114.295 501643.0121 837559.8899 252578.7627 0 1466428.242 0 0 0 217085.3926 179135.4153 200729.4722
N-Nitrosoproline 0 0 0 640990.3946 536714.8516 593302.6638 2749113.285 823091.329 2185123.709 0 0 0 0 146686.8072 0 0 0 0 0 1432831.339 1468590.158 1574456.36
1-thio--D-glucose 0 0 0 305660.9657 153674.3349 136557.4867 240338.5326 294797.9748 278325.7128 0 218266.5842 217247.1601 237296.2333 347084.5117 1202956.284 1367001.797 981334.5724 0 0 356287.1542 397885.4604 517938.2703
cis-Acetylacrylate 0 0 604266.2211 2594280.778 2341022.61 2302204.874 2492521.509 2776704.768 2606684.681 2254903.661 4503919.582 3115544.493 2985378.874 2778835.959 1142570.564 2398292.267 2611854.694 4829607.821 5147134.767 1804270.08 2085626.115 2236750.57
Carmustine 0 0 0 1558248.661 887644.8755 1285152.019 1923020.36 2321682.965 2591850.416 0 0 0 738225.0658 0 0 0 0 0 0 435310.5596 647697.2005 645186.8144
Hydroxypyruvic acid 0 0 0 549308.3891 387250.069 351102.8086 2290453.212 803075.2254 1017376.502 504434.4446 1173059.281 307065.3172 384478.8551 255529.1654 0 306428.6206 0 726791.7821 619517.5224 282331.1443 238119.3372 267955.1044
Cys/Lys/Lys/Gln/Arg 0 0 0 0 0 0 0 0 0 3721675.215 4509084.913 453848.9348 959098.7514 381606.3534 0 1459825.655 0 0 0 216536.9407 289494.3048 276758.9317
PG(16:0/18:2) 0 0 0 391984.0234 2560031.745 1725856.918 1924850.303 1524877.217 1845361.057 0 0 894444.5173 1898158.144 1715807.937 4712668.805 4172045.058 3097024.906 0 0 1579179.917 1783205.484 1769649.919
PA(30:3) 0 0 0 2906958.709 2290824.925 2263426.751 1367650.83 1812292.072 1486510.59 3088666.841 2831021.128 3770803.167 3819403.437 3908392.345 4447656.705 3397693.265 4385864.241 2505186.479 2341667.271 2293400.989 2139388.141 2131855.388
1-carboxymethylpyridinium 0 0 0 0 0 0 0 174169.742 161400.49 3494446.806 3941267.909 355466.9209 0 0 0 0 0 3867875.846 3842554.174 153291.0913 0 219825.1391
Glyceric acid 0 0 0 528865.7638 623059.2639 796617.1653 1870727.878 1492719.584 1669197.415 987569.3675 983057.125 960570.0654 866132.7346 974305.6767 686781.4317 813038.1729 918810.4853 1155476.616 1186854.423 1115912.015 1024554.599 963380.6074
PGP(a-13:0/i-22:0) 0 0 0 0 998520.7978 874854.2315 1318096.657 1267289.486 1392777.621 0 0 0 0 0 0 0 0 0 0 379565.233 467506.8999 357265.2797
pyrithiamine phosphate 0 0 0 655980.0789 280620.0853 0 1437190.463 1025464.877 1911446.113 0 0 0 0 0 0 0 0 0 0 0 0 0
Malonic semialdehyde 0 493277.6143 603282.3577 1047384.525 1199926.165 1424161 1468878.598 1249443.436 1277651.842 393240.8212 643512.6508 576036.1108 581285.1069 662361.0142 407649.3771 518374.6854 549611.8338 670788.7356 606017.0121 766330.9935 970155.0799 905957.2109
FMPP 0 0 0 0 0 0 0 0 0 0 0 0 206568.9114 259344.7357 142333.1359 214011.8557 170879.3333 0 0 150693.1124 158749.0565 162523.524
hydroxypyridine N-oxide 0 0 173166.0283 1125318.158 1231346.093 1459724.772 1269229.454 1228263.979 1065744.291 49083.32689 86754.14618 60984.69638 64840.91883 65618.22073 86923.36498 79325.03406 69006.39336 67206.34295 69294.24356 632384.3097 673591.3124 668504.8207
Deoxyuridine 0 0 0 0 0 0 0 0 0 664658.9607 770937.8327 0 0 0 0 0 0 814069.7041 978122.8457 0 0 112662.8394
4'-methoxycyclopenine 0 0 0 0 0 0 0 0 0 1307971.342 1600283.602 1874394.009 1891849.512 1828372.806 1651184.895 1924152.622 1654402.037 2496645.494 2458517.418 0 0 0
casuarine 0 0 0 1263367.454 1456869.952 1612708.58 1214296.344 1226932.297 1134250.783 0 0 0 0 0 0 0 0 0 0 679376.4828 643829.1474 660628.8981
N-(1-Deoxy-1-fructosyl)proline 0 0 0 0 0 0 1050822.602 795501.3973 1239030.308 0 0 0 0 0 0 0 0 0 0 0 0 0
Norepinephrine sulfate 0 0 0 977108.23 862875.5295 981951.2555 1095687.841 975238.377 1054773.674 0 0 0 0 0 0 0 0 0 0 330846.2599 459702.3882 415336.1247
Secobarbital 5748962.632 6207099.98 5405646.01 1341441.847 1155554.976 1152760.347 677081.3447 947787.0535 701502.8466 1930684.417 1728664.678 1609589.786 1842595.047 1640255.37 1800513.531 1736307.511 1939419.609 1645025.724 1634059.26 1111248.012 1111823.009 993575.3487
ADP-Mannose 0 0 0 385493.2875 280821.2055 350477.9107 331275.0193 363154.6177 301799.0606 0 0 316564.8446 370598.2454 494612.2526 315736.1312 413734.0999 509644.5515 0 0 256938.2571 301485.1209 341904.622
Ala/Ile/Ile/Val/Val 6025024.323 5564413.035 5170989.816 1323791.77 1208857.428 1187691.453 674632.2882 930290.2226 730498.3648 1716103.593 1621697.307 1549643.459 1770647.454 1563704.876 1769420.247 1735016.08 1816178.56 1799906.883 1600499.475 1008453.764 1181725.054 1117709.365
5-Pyridoxolactone 0 0 445083.8555 828106.5752 637852.6219 718264.5268 887387.4182 918252.9804 927936.2389 529378.3588 490482.8555 395157.6729 400976.2336 333185.1829 306621.1998 405811.3775 409277.1857 548734.889 546688.8664 374391.0809 384002.399 438454.7687
4-Hydroxymethylphenylhydrazine 0 0 0 732758.2526 541311.124 504358.2054 663253.1736 691695.9278 723258.6612 1017308.913 984048.6412 779867.2632 643671.2087 491797.5202 391312.7878 468398.5047 633097.6945 860205.1388 850458.8619 478878.0753 499063.8534 496081.9987
Quercetin 3'-sulfate 0 0 0 576077.3198 584748.9683 710615.8982 684266.3164 689953.0203 629518.1377 0 0 0 0 0 0 0 0 0 0 0 0 0
Voglibose 0 0 0 0 0 0 0 0 0 0 1089561.524 0 0 150596.0447 0 0 0 1329508.376 1179286.847 0 0 0
Glyceryl lactopalmitate 0 0 0 306961.4281 297288.0433 456227.9402 664576.713 622908.6221 627966.9591 0 0 0 0 0 0 0 0 0 0 169759.8613 196721.5221 159549.045
His/Met/Phe/Gly 0 0 0 0 0 0 0 0 0 0 783757.3096 0 0 0 0 0 0 1052701.58 1071141.927 0 0 0
aureothricin 0 0 0 123179.528 0 0 99336.88815 102730.7251 96463.24358 0 0 413150.776 417548.831 450795.0469 852415.6507 1027934.295 925268.2986 0 0 307659.4539 356041.6105 324836.3162
Gln/Leu/Lys/Tyr 0 0 0 0 0 0 0 0 0 0 227972.2479 0 0 0 0 0 0 794412.0778 757847.3143 0 0 0
rCdRP 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 721449.4205 682960.5354 0 0 0
Brassicanal B 1963613.395 2108749.2 2310244.257 410638.0042 381523.8603 480251.3241 277785.3323 402704.2833 334987.5744 556254.4749 652236.0437 618893.6655 551444.9987 559167.7651 634865.2378 567994.069 533458.2689 632553.1271 704464.5841 368584.81 437003.0733 421366.7132
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name retention time Mass KEGGid Lmid InchiKEY HMDBID
10-hydroxy-undecanoic acid 6.747055435 202.1564587 0 LMFA01050161 UHZWUNLTEZCDMA-UHFFFAOYSA-N 0
sodium dodecyl sulfate 3.235886269 266.1545607 0 0 MOTZDAYCYVMXPC-UHFFFAOYSA-N 0
xi-gamma-Undecalactone 3.558906405 184.1458584 C08571 LMFA07040030 PHXATPHONSXBIL-UHFFFAOYSA-N HMDB0038311
Lactic acid 10.13644117 90.03143587 C00186_C00256 LMFA01050002 JVTAAEKCZFNVCJ-REOHCLBHSA-N HMDB00190_HMDB01311_HMDB0144295_HMDB0000190_HMDB0001311
3''-Chloro-3''-deoxytriphasiol 3.627830949 366.1239406 0 0 ABSHGVKRCLSRQK-UHFFFAOYSA-N HMDB0041136
Palmitic acid 3.32601752 256.2396312 C00249 LMFA01010001_LMFA01010046 IPCSVZSSVZVIGE-UHFFFAOYSA-N HMDB00220_HMDB0000220
alpha-Ketoisovaleric acid 7.10670915 116.0470456 C00141 LMFA01020274 QHKABHOOEWYVLI-UHFFFAOYSA-N HMDB00019_HMDB0000019
Stearic acid 3.246804612 284.2708941 C01530 LMFA01010018_LMFA01010047 QIQXTHQIDYTFRH-UHFFFAOYSA-N HMDB00827_HMDB0000827
2-C-Methyl-D-erythritol 4-phosphate 14.96806125 216.0396945 C11434 0 XMWHRVNVKDKBRG-UHNVWZDZSA-N 0
Malic acid 16.65847421 134.0212126 C00497_C00149_C03668 0 BJEPYKJPYRNKOW-REOHCLBHSA-N HMDB0031518_HMDB0000156_HMDB00156_HMDB0000744
1-Nitrohexane 10.79952876 131.0942772 0 0 RPBWECFHDHMPJN-UHFFFAOYSA-N HMDB0013812
tyrosinal 9.671934616 165.078622 0 0 DXGAIOIQACHYRK-QMMMGPOBSA-O 0
5-Dehydro-4-deoxy-D-glucarate 18.90055817 192.0265976 C03921_C00679 0 QUURPCHWPQNNGL-ZAFYKAAXSA-N 0
Phenyllactic acid 7.084584743 166.0626281 C05607_C01479 0 VOXXWSYKYCBWHO-QMMMGPOBSA-N HMDB00748_HMDB0000748_HMDB0000779_HMDB00563_HMDB0000563
Hydroxyphenyllactic acid 9.450041504 182.0575188 C03964_C03672 0 JVGVDSSUAVXRDY-UHFFFAOYSA-N HMDB00755_HMDB0000755
4-methylmorpholine N-oxide 12.13419421 117.0786776 0 0 IRPGPGLVZOAFCU-UHFFFAOYSA-N 0
Tyrosine 12.83627084 181.073526 C06420_C00082_C01536 0 OUYCCCASQSFEME-QMMMGPOBSA-N HMDB0000158_HMDB00158
5-Hydroxypentanoic acid 7.103630397 118.0627085 C02804 LMFA01050010 PHOJOSOUIAQEDH-UHFFFAOYSA-N HMDB0061927
2-Hydroxy-4-(methylthio)butanoic acid 7.108502625 150.0347386 0 LMFA01050480 ONFOSYPQQXJWGS-UHFFFAOYSA-N HMDB0037115
Oxoglutaric acid 16.37010951 146.0212043 C00026 0 KPGXRSRHYNQIFN-UHFFFAOYSA-N HMDB0000208_HMDB00208
Myristic acid 3.382174149 228.2084743 C06424 LMFA01010044_LMFA01010014 TUNFSRHWOTWDNC-UHFFFAOYSA-N HMDB00806_HMDB0000806
5-Sulfoxymethylfurfural 7.284512716 205.9880412 0 0 WVMJEBICTINBRO-UHFFFAOYSA-N HMDB0059752
FA methyl(8:0) 3.710087477 158.1302943 0 LMFA01020270_LMFA01020002 GPOPHQSTNHUENT-UHFFFAOYSA-N 0
4-Hydroxy tolbutamide 7.095651136 286.0980809 0 0 SJRHYONYKZIRPM-UHFFFAOYSA-N HMDB0006408_HMDB06408
Fructose 14.40087026 180.0630493 C00095 0 RFSUNEUAIZKAJO-VRPWFDPXSA-N HMDB00660
N-Undecylbenzenesulfonic acid 3.211651385 312.1753175 0 0 UCDCOJNNUVYFKJ-UHFFFAOYSA-N HMDB0032549
Argenonic acid 3.542794177 514.421962 0 LMFA01020397 CGTVVCFTVVGYPL-UHFFFAOYSA-N 0
Dodecanoic acid 3.463230851 200.1772116 C02679 LMFA01010043_LMFA01010012 POULHZVOKOAJMA-UHFFFAOYSA-N HMDB00638_HMDB0000638
octadecenoic acid 3.2619292 282.2553389 0 LMFA01030069_LMFA01030068 RVUCYJXFCAVHNC-QXMHVHEDSA-N HMDB0062242
Succinic acid 15.74360317 118.0263363 C00042 LMFA01170043 KDYFGRWQOYBRFD-UHFFFAOYSA-N HMDB0000254_HMDB00254
Ala/Leu/Arg/Arg 27.48684565 514.3351954 0 0 QIZWXDNUXMRQLW-AJNGGQMLSA-N 0
indole-3-acetyl-isoleucine 3.636291665 288.1468731 0 0 WPTUQMUCTTVOFW-UHFFFAOYSA-N 0
2-Hydroxy-3-(4-hydroxyphenyl)propenoic acid 8.385433907 180.0418761 C05350 0 GQYBCIHRWMPOOF-YVMONPNESA-N HMDB06915_HMDB0006915
Phytuberin 3.464732501 294.1827039 C09709 0 YARAJYKHRCCDLG-UHFFFAOYSA-N HMDB0035754
2-Hydroxycaproic acid 7.070613451 132.0783248 0 LMFA01050011 NYHNVHGFPZAZGA-UHFFFAOYSA-N HMDB01624_HMDB0001624
2-Dodecylbenzenesulfonic acid 3.161508557 326.1908344 0 0 WBIQQQGBSDOWNP-UHFFFAOYSA-N HMDB0031031
Capric acid 3.596974163 172.1459753 C01571 LMFA01010010 GHVNFZFCNZKVNT-UHFFFAOYSA-N HMDB00511_HMDB0000511
N-Acetyl-D-mannosaminolactone 10.35212314 219.0738866 C03776 0 NELQYZRSPDCGRQ-XZBKPIIZSA-N 0
Pyruvic acid 8.722157949 88.01578491 C00022 LMFA01060077 LCTONWCANYUPML-UHFFFAOYSA-N HMDB0000243_HMDB00243
N-Acetyl-beta-alanine 14.28775001 131.0579631 C01073 0 LJLLAWRMBZNPMO-UHFFFAOYSA-N HMDB0061880
Pimelic acid 7.077614568 160.0731304 C02656 LMFA01170051 WLJVNTCWHIRURA-UHFFFAOYSA-N HMDB0000857_HMDB00857
N3-hydroxyethylcytosine 14.51896763 155.0691884 0 0 ZAGKTYWNXIFDQK-UHFFFAOYSA-O 0
2-trans,6-trans-Farnesal 3.460189578 220.1821894 C03461 LMPR0103010012_LMPR0103010007 YHRUHBBTQZKMEX-YFVJMOTDSA-N HMDB0060356
Galactose 13.5749462 180.0630079 C00124_C00984 0 WQZGKKKJIJFFOK-SVZMEOIVSA-N HMDB0033704_HMDB00143
2-Hydroxyglutaric acid 15.75216405 148.0368306 C02630_C03196_C01087 LMFA01050483 HWXBTNAVRSUOJR-GSVOUGTGSA-N HMDB00606_HMDB0000606_HMDB0000694_HMDB00694_HMDB0059655
PG(22:6/22:6) 2.99679601 866.5074347 0 LMGP04010977 XACKZSRNTPEYBU-ZGXYWNPTSA-N HMDB0116605
UDP-2-acetamido-3-acetamidino-2,3-dideoxy--D-mannuronate 7.333868069 661.1056649 0 0 MZPFKUNCKIWISV-ZVWGYSLJSA-L 0
Undecanoic acid 3.515979163 186.1615041 C17715 LMFA01010011 ZDPHROOEEOARMN-UHFFFAOYSA-N HMDB0000947_HMDB00947
Citric acid 20.08283747 192.0266328 C00158 0 KRKNYBCHXYNGOX-UHFFFAOYSA-N HMDB00094_HMDB0000094
N-Desmethylzopiclone 8.732777681 374.0900728 0 0 CGSFZSTXVVJLIX-UHFFFAOYSA-N HMDB0060541
Glycerol 3-phosphate 13.84512806 172.0132781 C00093_C00623 0 AWUCVROLDVIAJX-GSVOUGTGSA-N HMDB00126_HMDB0000126
Cys/Met/Met/Met/Trp 3.813488476 700.2214984 0 0 QNGVCVWXSGKIHH-DUSBTPNUSA-N 0
3-Ethylmalate 14.60568194 162.0525234 C01989 0 JUCRENBZZQKFGK-UHFFFAOYSA-N 0
FA (18:2) 3.284199187 280.2396604 0 LMFA01030115 QJKCKUNKNNYJNS-BNFZFUHLSA-N 0
Heptadecanoic acid 3.271379611 270.2552936 0 LMFA01010017_LMFA01010048 KEMQGTRYUADPNZ-UHFFFAOYSA-N HMDB02259_HMDB0002259
Ala/Met/Thr/Asp 9.649399143 482.1670017 0 0 SPSPXZATAHEJBR-SSSAOXCUSA-N 0
ascr#24 3.396561598 374.2659085 0 LMFA13040029 NRXYKCLIMLPUIO-KWXDATOUSA-N 0
potassium dihydrogen phosphate 17.24727789 135.9324719 0 0 GNSKLFRGEWLPPA-UHFFFAOYSA-M 0
Caprylic acid 3.907744993 144.1147088 C06423 LMFA01010008 WWZKQHOCKIZLMA-UHFFFAOYSA-N HMDB00482_HMDB0000482_HMDB0062511
1-Pyrroline-5-carboxylic acid 15.88918657 113.0473697 C03912_C04322 0 DWAKNKKXGALPNW-UHFFFAOYSA-N HMDB01301_HMDB0001301
Neryl formate 3.650137108 182.1303479 C12294 LMFA07010611_LMFA07010623 FQMZVFJYMPNUCT-XFFZJAGNSA-N HMDB0035156
FA methyl(14:0) 3.347543335 242.2242173 C16665 LMFA01020008 XKLJLHAPJBUBNL-UHFFFAOYSA-N 0
PI(16:0/22:4) 3.061334804 886.5544981 C00626 LMGP06010326_LMGP06010510_LMGP06010921_LMGP06010412_LMGP06010939_LMGP06010382_LMGP06010303_LMGP06010539_LMGP06010598_LMGP06010569_LMGP06010354_LMGP06010762_LMGP06010010_LMGP06010511 PSFLOZGKTVHJEH-HACPKTPBSA-N HMDB0009894_HMDB0009853_HMDB09794_HMDB09853_HMDB0009889_HMDB09793_HMDB09912_HMDB0009877_HMDB09842_HMDB0009794_HMDB09894_HMDB09914_HMDB09815_HMDB0009843_HMDB0009815_HMDB09877_HMDB09889_HMDB09843_HMDB0009912_HMDB0009793_HMDB0009816_HMDB0009914
PG(18:1/22:6) 3.0024314 820.523205 0 LMGP04010043_LMGP04010641_LMGP04010668_LMGP04010423_LMGP04010582_LMGP04010395_LMGP04010612_LMGP04010802_LMGP04010828_LMGP04010801 TZGMUGQUTJEGJC-SMHLWGDZSA-N HMDB0010629_HMDB0010644_HMDB10686_HMDB0116633_HMDB10644_HMDB0010671_HMDB0010686_HMDB0116588_HMDB10629_HMDB10671
2-Methylacetophenone 3.135650011 422.2327049 C07874 LMFA07010721 HNSDLXPSAYFUHK-UHFFFAOYSA-N HMDB0032386
Arachidonic acid 3.281464965 304.2397857 C00219 LMFA01030817_LMFA01030393_LMFA01030001_LMFA01030003 YZXBAPSDXZZRGB-DOFZRALJSA-N HMDB0001043_HMDB0060102_HMDB01043
Palmitoleic acid 3.334053842 254.2242257 C08362 LMFA01030056_LMFA01030057 SECPZKHBENQXJG-FPLPWBNLSA-N HMDB03229_HMDB0012328_HMDB0003229_HMDB12328
3-Dehydroquinate 11.35446382 190.0472355 C00944 0 WVMWZWGZRAXUBK-SYTVJDICSA-N HMDB0012710_HMDB12710
alpha-Irone 3.547197914 206.1665084 C09690_C11350 0 JZQOJFLIJNRDHK-CMDGGOBGSA-N HMDB0061831_HMDB0035631
2-Hydroxy-2,4-pentadienoate 14.45636786 114.0314672 C00596 0 VHTQQDXPNUTMNB-ONEGZZNKSA-N 0
Ribitol 5-phosphate 17.27354028 278.0396385 C03509_C02883_C01068_C02895 0 VJDOAZKNBQCAGE-UHFFFAOYSA-N 0
Lys/Lys/Lys/Met/Tyr 3.611557562 696.401015 0 0 HKVCJXVALTXIIW-IRGGMKSGSA-N 0
a phenothiazine 12.43674032 199.0452051 0 0 WJFKNYWRSNBZNX-UHFFFAOYSA-N 0
trans-Dodec-2-enoic acid 3.500859618 198.1616301 0 LMFA01030224_LMFA01030788_LMFA01030037 PAWGRNGPMLVJQH-ZHACJKMWSA-N HMDB0010729_HMDB10729
tunicamine 14.25796231 311.1207151 0 0 VEIVJIBQYGHAIH-AXBJHQMOSA-O 0
Koryoginsenoside R1 2.996265169 868.519761 0 0 HMPXCABYJUUDEV-ZRDIBKRKSA-N HMDB0041351
PS(37:1) 3.050147219 803.565721 0 LMGP03010318_LMGP03010681_LMGP03010239_LMGP03010157_LMGP03010536_LMGP03010462_LMGP03010491_LMGP03010187_LMGP03010221_LMGP03010266_LMGP03010516_LMGP03010704_LMGP03010729_LMGP03010332 GYLWWNFYPXOOMA-BFCPHGQOSA-N 0
Phenol sulphate 5.309787656 173.9981915 C02180 0 CTYRPMDGLDAWRQ-UHFFFAOYSA-N HMDB0060015
Indolepyruvate 7.353284103 203.0579107 C00331 0 RSTKLPZEZYGQPY-UHFFFAOYSA-N HMDB0060484
4-Hydroxybutyric acid 8.369294712 104.0470608 C00989_C01991 LMFA01050006 SJZRECIVHVDYJC-UHFFFAOYSA-N HMDB00710_HMDB0000710
PI(16:0/20:2) 3.054793588 862.5546291 C00626 LMGP06010103_LMGP06010697_LMGP06010457_LMGP06010956_LMGP06010727_LMGP06010503_LMGP06010233_LMGP06010262_LMGP06010009_LMGP06010429_LMGP06010532_LMGP06010165_LMGP06010075_LMGP06010185_LMGP06010846 UJENRFPZRNBKKL-UWKRNJIGSA-N HMDB0009824_HMDB09875_HMDB09809_HMDB0009809_HMDB0009875_HMDB09837_HMDB0009847_HMDB0009786_HMDB09847_HMDB09786
Trifluoroacetic acid 14.61638028 113.9926641 0 0 DTQVDTLACAAQTR-UHFFFAOYSA-N HMDB0014118
Ala/Cys/His/Asn/Gln 8.652001415 571.2186399 0 0 URJOHNWRTMUZRV-YGTGSIHKSA-N 0
4-({2-[(3-{2-[2-(acetyloxy)propan-2-yl]-7-oxo-2H,3H,7H-furo[3,2-g]chromen-6-yl}-1-hydroxy-3-methylbutan-2-yl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)-2-aminobutanoic acid 8.93506457 679.2397024 0 0 PHWKVDOCMIWLHX-UHFFFAOYSA-N HMDB0130306
Cyclovariegatin 12.56676658 354.0368837 0 0 YXRBIRYXOSYHBV-UHFFFAOYSA-N HMDB0029682
Phe/Ile/Met/Arg/Val 3.845030987 664.3742192 0 0 BECCBMUVCCOPMP-ACUVNOOJSA-N 0
(2R,4S)-2,4-Diaminopentanoate 23.03578827 132.0895863 C03943 0 PCEJMSIIDXUDSN-IUYQGCFVSA-N 0
Tridecanoic acid 3.423654588 214.1928525 C13795_C17076 LMFA01010013 SZHOJFHSIKHZHA-UHFFFAOYSA-N HMDB00910_HMDB0000910
Allantoin 14.53762469 158.0435881 C02348_C01551_C02350 0 POJWUDADGALRAB-UHFFFAOYSA-N HMDB00462_HMDB0000462
2-(Hydroxymethyl)-3-(acetamidomethylene)succinate 20.23195511 217.0580938 C04690 0 BHXUWJPOOLFBAP-DJWKRKHSSA-N 0
PG(16:0/18:1) 3.028012828 748.5232973 C13883 LMGP04010987_LMGP04010231_LMGP04010002_LMGP04010457_LMGP04010511_LMGP04010178_LMGP04010962_LMGP04010065_LMGP04010256_LMGP04010484_LMGP04010530_LMGP04010008_LMGP04010887_LMGP04010149_LMGP04010725_LMGP04010211_LMGP04010127_LMGP04010102 ADYWCMPUNIVOEA-GPJPVTGXSA-N HMDB10574_HMDB0010601_HMDB0010574_HMDB0010587_HMDB0010630_HMDB0010573_HMDB10630_HMDB10601_HMDB10587_HMDB10573
3,3'-Thiobispropanoic acid 7.771898571 178.0295852 0 0 ODJQKYXPKWQWNK-UHFFFAOYSA-N HMDB0031162
Arabitol 12.87033433 152.0680539 C01904_C00379_C00474 0 HEBKCHPVOIAQTA-UHFFFAOYSA-N HMDB02917_HMDB00568_HMDB00508
Viscutin 1 13.55056712 526.1486167 0 LMPK12020265 TXPZFODNQVHXLF-RLFCAORJSA-N 0
Phosphohydroxypyruvic acid 18.75098314 229.9823486 C03232 0 LFLUCDOSQPJJBE-UHFFFAOYSA-N HMDB0001024_HMDB01024
Uridine diphosphate-N-acetylglucosamine 15.24774466 607.0806995 C00203_C01170_C00043 LMSL01010002 LFTYTUAZOPRMMI-CFRASDGPSA-N HMDB0000304_HMDB00290_HMDB00304_HMDB0013112_HMDB13112_HMDB0060522_HMDB0000290_HMDB0062760
12-epi-hapalindole F (isothiocyanate) 13.81649495 370.1275558 0 0 GRQUFNAGGOBDNI-CMWLGVBASA-N 0
Asp/Arg/Arg/Thr/Tyr 3.821107156 709.3494079 0 0 DCNIMZLEFZJEMB-VWVZUHNFSA-N 0
gamma-Glutamylvaline 10.68083218 246.1210661 0 0 AQAKHZVPOOGUCK-XPUUQOCRSA-N HMDB0011172_HMDB11172
PI(18:1/20:4) 3.054192949 884.5393106 C00626 LMGP06010599_LMGP06010413_LMGP06010512_LMGP06010541_LMGP06010849_LMGP06010628_LMGP06010570_LMGP06010763_LMGP06010540_LMGP06010327_LMGP06010383_LMGP06010193_LMGP06010854_LMGP06010355 HKZUQGZNSPCSAQ-JRRRANSLSA-N HMDB0009855_HMDB09855_HMDB0009844_HMDB09832_HMDB09896_HMDB09844_HMDB0009883_HMDB0009890_HMDB09901_HMDB0009845_HMDB0009896_HMDB0009833_HMDB09854_HMDB0009895_HMDB09890_HMDB0062586_HMDB09883
2-Methyl-4-amino-5-hydroxymethylpyrimidine diphosphate 14.37275728 299.0077742 C04752 0 AGQJQCFEPUVXNK-UHFFFAOYSA-N 0
FA oxo(16:0) 3.419472641 270.2189104 0 LMFA01060050 ZVNHILZUTNYFGT-UHFFFAOYSA-N 0
Glucosylsphingosine 3.838716703 461.334123 C03108_C01747 LMSP07000001_LMSP05010031 HHJTWTPUPVQKNA-KEVGHMQTSA-N HMDB0000648_HMDB00596_HMDB00648_HMDB0000596
(R) 2,3-Dihydroxy-3-methylvalerate 7.526426668 148.0732634 C06007_C04104 LMFA01050452_LMFA01050469 PDGXJDXVGMHUIR-UJURSFKZSA-N HMDB0012140_HMDB12140
N-phosphocreatinate(2-) 15.22785346 211.035459 0 0 RMRKEMHUAGATCC-UHFFFAOYSA-O HMDB0062567
Ethiin 10.80382397 211.051006 0 0 CSZTZFUEOCFFJH-UHFFFAOYSA-N HMDB0037057
N-Nitrosoproline 12.12903341 144.0533185 C19485 0 WLKPHJWEIIAIFW-UHFFFAOYSA-N HMDB0041946
1-thio--D-glucose 8.778218825 196.0399773 0 0 JUSMHIGDXPKSID-UHFFFAOYSA-N 0
cis-Acetylacrylate 13.56483113 114.031422 C07091 0 XGTKSWVCNVUVHG-IHWYPQMZSA-N HMDB0060461
Carmustine 15.93302334 213.0067104 C06873 0 DLGOEMSEDOSKAD-UHFFFAOYSA-N HMDB0014407
Hydroxypyruvic acid 16.46751265 104.0106888 C00168 0 HHDDCCUIIUWNGJ-UHFFFAOYSA-N HMDB0001352_HMDB01352
Cys/Lys/Lys/Gln/Arg 7.855500002 661.3706968 0 0 SGTKSZMDTMSYQA-VMXHOPILSA-N 0
PG(16:0/18:2) 3.016393593 746.5081495 0 LMGP04010179_LMGP04010232_LMGP04010286_LMGP04010531_LMGP04010485_LMGP04010756_LMGP04010881_LMGP04010128_LMGP04010103_LMGP04010877_LMGP04010902_LMGP04010891_LMGP04010983_LMGP04010066_LMGP04010560 ATBOMIWRCZXYSZ-WLGRLVTESA-N HMDB0010645_HMDB0010588_HMDB0010589_HMDB10575_HMDB10631_HMDB10589_HMDB10645_HMDB0010631_HMDB10588_HMDB0010575
PA(30:3) 7.805638631 614.3948844 0 LMGP10010364_LMGP10010053_LMGP10010395_LMGP10010052 YABHEYPJDRWHLB-DXVQNWCJSA-N 0
1-carboxymethylpyridinium 11.16362587 137.047445 0 0 GJJPLKJBULCRQI-UHFFFAOYSA-O 0
Glyceric acid 12.27347293 106.0263247 C00258 0 RBNPOMFGQQGHHO-UWTATZPHSA-N HMDB00139_HMDB0000139
PGP(a-13:0/i-22:0) 2.999292086 844.5222694 0 0 DCKQQIZXIWWGDK-CIEWJMJXSA-N HMDB0116528
pyrithiamine phosphate 16.25146342 384.1194008 0 0 NEWJDFMMVWTGEX-UHFFFAOYSA-O 0
Malonic semialdehyde 13.62964068 88.01578103 C00222 0 OAKURXIZZOAYBC-UHFFFAOYSA-N HMDB11111_HMDB0011111
FMPP 8.119407868 182.0608363 0 0 GMJGIBLQISWZMU-UHFFFAOYSA-N 0
hydroxypyridine N-oxide 20.14791667 111.0317828 0 0 YMEZKRMAPQIBQH-UHFFFAOYSA-N 0
Deoxyuridine 7.847187321 228.0740965 C00526 0 MXHRCPNRJAMMIM-SHYZEUOFSA-N HMDB00012_HMDB0000012
4'-methoxycyclopenine 10.80565907 324.1107542 0 0 SWIRFBNCYVYLDV-UHFFFAOYSA-N 0
casuarine 7.963531494 205.0945142 0 0 AXTGOJVKRHFYBT-XAZAIFFQSA-O 0
N-(1-Deoxy-1-fructosyl)proline 16.02846137 323.1209654 0 0 GSFRYAKUDPPHHG-MKSMHYHASA-N HMDB0038493
Norepinephrine sulfate 7.668728823 249.0301429 0 0 CVJMZWLHUCMEKO-ZETCQYMHSA-N HMDB02062_HMDB0002062
Secobarbital 27.43339579 238.1312097 0 0 KQPKPCNLIDLUMF-UHFFFAOYSA-N HMDB0014562
ADP-Mannose 17.94553856 589.0807309 C06192_C00498 0 WFPZSXYXPSUOPY-RYRBFGMPSA-N HMDB0006557_HMDB06369_HMDB0062621_HMDB0006369_HMDB06557
Ala/Ile/Ile/Val/Val 27.43679988 513.3511837 0 0 YBDXBNPHAPVBFW-RBZZARIASA-N 0
5-Pyridoxolactone 8.058618969 165.0422559 C06052 0 PPAXBSPBIWBREI-UHFFFAOYSA-N HMDB0004291_HMDB04291
4-Hydroxymethylphenylhydrazine 8.724079955 138.0789382 C03994 0 BBJOGQWGYPHPCA-UHFFFAOYSA-N 0
Quercetin 3'-sulfate 17.20738864 381.9999902 C00616 LMPK12111405_LMPK12112304_LMPK12111252_LMPK12111251_LMPK12112306_LMPK12112305_LMPK12110848 OSCLBBUATYLBQA-UHFFFAOYSA-N HMDB0041770
Voglibose 14.13967997 313.137133 0 0 FZNCGRZWXLXZSZ-CIQUZCHMSA-N HMDB0015598
Glyceryl lactopalmitate 20.53603035 450.1114292 0 0 FADKMVWORSHBKJ-UHFFFAOYSA-N HMDB0032299
His/Met/Phe/Gly 13.9218611 490.2001091 0 0 XCJBHVUJPKTKMW-BZSNNMDCSA-N 0
aureothricin 17.62434726 242.0186488 0 0 UGZYFXMSMFMTSM-UHFFFAOYSA-N 0
Gln/Leu/Lys/Tyr 17.24690023 550.3114397 0 0 UMHFMBFYXQGJPP-TUFLPTIASA-N 0
rCdRP 17.36391602 397.0765681 0 0 AULMJMUNCOBRHC-UHFFFAOYSA-N 0
Brassicanal B 27.61085002 233.0505373 0 0 ZIEFIDANMCIAOW-UHFFFAOYSA-N HMDB0038592
METABOLITES_END
#END