#METABOLOMICS WORKBENCH Andressa_Stuart_20210929_131232 DATATRACK_ID:2873 STUDY_ID:ST001927 ANALYSIS_ID:AN003133 VERSION 1 CREATED_ON 02-08-2024 #PROJECT PR:PROJECT_TITLE Fungal consortium of two Beauveria bassiana strains increases their virulence, PR:PROJECT_TITLE growth, and resistance to stress: a metabolomic approach. PR:PROJECT_TYPE Untargeted Metabolomics PR:PROJECT_SUMMARY Entomopathogenic fungi have been successfully used to control agricultural PR:PROJECT_SUMMARY pests. They infect insects by coming into direct contact with their cuticle or PR:PROJECT_SUMMARY when feeding on contaminated leaves or fruits. After contact with the insect, PR:PROJECT_SUMMARY the entomopathogenic fungus penetrates its body cavity, where it grows and PR:PROJECT_SUMMARY colonizes it from within, causing its death The use of two or more PR:PROJECT_SUMMARY microorganisms in a microbial consortium has been increasingly applied in the PR:PROJECT_SUMMARY biological control of diseases and pests. Beauveria bassiana is one of the most PR:PROJECT_SUMMARY widely studied fungal species in biological control, yet little is known about PR:PROJECT_SUMMARY its role in fungal consortiums. In a previous study, our group found that a PR:PROJECT_SUMMARY consortium formed by two strains of B. bassiana had significantly greater PR:PROJECT_SUMMARY biocontrol potential against the polyphagous caterpillars Duponchelia fovealis PR:PROJECT_SUMMARY (Lepidoptera: Crambidae) than either strain on its own. Despite recent PR:PROJECT_SUMMARY developments and growing efforts to better understand fungal metabolism and PR:PROJECT_SUMMARY metabolites, much remains unknown. Metabolomics therefore represents an PR:PROJECT_SUMMARY important field for evaluating the metabolites produced or modified by an PR:PROJECT_SUMMARY organism or its relationship with the environment. In the present study, we aim PR:PROJECT_SUMMARY to use untargeted metabolomics with gas and liquid chromatography coupled to PR:PROJECT_SUMMARY mass spectrometers (GC-MS and LC-MS/MS) to evaluate the metabolic alterations PR:PROJECT_SUMMARY caused by the co-cultivation of these strains and to correlate the metabolites PR:PROJECT_SUMMARY produced by this consortium with the increased mortality in D. fovealis observed PR:PROJECT_SUMMARY previously. PR:INSTITUTE Universidade Federal do Paraná PR:DEPARTMENT Patologia Básica PR:LABORATORY Laboratório de Microbiologia e Biologia Molecular PR:LAST_NAME Stuart PR:FIRST_NAME Andressa PR:ADDRESS Av. Cel. Francisco Heráclito dos Santos, 100, 81530000, Jardim das Américas, PR:ADDRESS Curitiba, Paraná, Brasil PR:EMAIL andressa.katiski@gmail.com PR:PHONE 5541991922779 PR:PROJECT_COMMENTS Two genetically distinct strains of B. bassiana (Bov 3 and Bov 2) were PR:PROJECT_COMMENTS cultivated in Agar Sabouraud culture medium, both separately and co-cultivated PR:PROJECT_COMMENTS to form a fungal consortium. The metabolomic analysis were performed at the PR:PROJECT_COMMENTS Laboratório de Genética de Plantas Max Feffer facility of the Escola Superior PR:PROJECT_COMMENTS de Agricultura Luiz de Queiroz of the Universidade de São Paulo (ESALQ/USP). PR:PROJECT_COMMENTS Three reads of every biological replicate (five per treatment) were performed, PR:PROJECT_COMMENTS generating fifteen readings for each treatment. Pools of metabolites from each PR:PROJECT_COMMENTS group were created as a quality control. PR:DOI http://dx.doi.org/10.21228/M8D693 PR:CONTRIBUTORS Jason Lee Furuie, Thais Regiani Cataldi, Rodrigo Makowiecky Stuart, Maria PR:CONTRIBUTORS Aparecida Cassilha Zawadneak, Carlos Alberto Labate, Ida Chapaval Pimentel #STUDY ST:STUDY_TITLE Fungal consortium of two Beauveria bassiana strains increases their virulence, ST:STUDY_TITLE growth, and resistance to stress: a metabolomic approach. ST:STUDY_TYPE Untargeted Metabolomics ST:STUDY_SUMMARY Entomopathogenic fungi have been successfully used to control agricultural ST:STUDY_SUMMARY pests. They infect insects by coming into direct contact with their cuticle or ST:STUDY_SUMMARY when feeding on contaminated leaves or fruits. After contact with the insect, ST:STUDY_SUMMARY the entomopathogenic fungus penetrates its body cavity, where it grows and ST:STUDY_SUMMARY colonizes it from within, causing its death The use of two or more ST:STUDY_SUMMARY microorganisms in a microbial consortium has been increasingly applied in the ST:STUDY_SUMMARY biological control of diseases and pests. Beauveria bassiana is one of the most ST:STUDY_SUMMARY widely studied fungal species in biological control, yet little is known about ST:STUDY_SUMMARY its role in fungal consortiums. In a previous study, our group found that a ST:STUDY_SUMMARY consortium formed by two strains of B. bassiana had significantly greater ST:STUDY_SUMMARY biocontrol potential against the polyphagous caterpillars Duponchelia fovealis ST:STUDY_SUMMARY (Lepidoptera: Crambidae) than either strain on its own. Despite recent ST:STUDY_SUMMARY developments and growing efforts to better understand fungal metabolism and ST:STUDY_SUMMARY metabolites, much remains unknown. Metabolomics therefore represents an ST:STUDY_SUMMARY important field for evaluating the metabolites produced or modified by an ST:STUDY_SUMMARY organism or its relationship with the environment. In the present study, we aim ST:STUDY_SUMMARY to use untargeted metabolomics with gas and liquid chromatography coupled to ST:STUDY_SUMMARY mass spectrometers (GC-MS and LC-MS/MS) to evaluate the metabolic alterations ST:STUDY_SUMMARY caused by the co-cultivation of these strains and to correlate the metabolites ST:STUDY_SUMMARY produced by this consortium with the increased mortality in D. fovealis observed ST:STUDY_SUMMARY previosly. ST:INSTITUTE Universidade Federal do Paraná ST:DEPARTMENT Patologia Básica ST:LABORATORY Laboratório de Microbiologia e Biologia Molecular ST:LAST_NAME Stuart ST:FIRST_NAME Andressa ST:ADDRESS Av. Cel. Francisco Heráclito dos Santos, 100, 81530000, Jardim das Américas, ST:ADDRESS Curitiba, Paraná, Brasil ST:EMAIL andressa.katiski@gmail.com ST:PHONE 5541991922779 ST:SUBMIT_DATE 2021-09-29 #SUBJECT SU:SUBJECT_TYPE Fungi SU:SUBJECT_SPECIES Beauveria bassiana SU:GENOTYPE_STRAIN GenBank: KU751847; KU751848 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - Bov2_1 Fungal species:Beauveria bassiana Strain Bov2 RAW_FILE_NAME=Bov2_1; RAW_FILE_NAME=Bov2_1_R001 Bov2_1_R002 Bov2_1_R003; RAW_FILE_NAME=Bov2_1_R001_NEG Bov2_1_R002_NEG Bov2_1_R003_NEG; Group=Bov2 SUBJECT_SAMPLE_FACTORS - Bov2_2 Fungal species:Beauveria bassiana Strain Bov2 RAW_FILE_NAME=Bov2_2; RAW_FILE_NAME=Bov2_2_R001 Bov2_2_R002 Bov2_2_R003; RAW_FILE_NAME=Bov2_2_R001_NEG Bov2_2_R002_NEG Bov2_2_R003_NEG; Group=Bov2 SUBJECT_SAMPLE_FACTORS - Bov2_3 Fungal species:Beauveria bassiana Strain Bov2 RAW_FILE_NAME=Bov2_3; RAW_FILE_NAME=Bov2_3_R001 Bov2_3_R002 Bov2_3_R003; RAW_FILE_NAME=Bov2_3_R001_NEG Bov2_3_R003_NEG Bov2_3_R003_NEG; Group=Bov2 SUBJECT_SAMPLE_FACTORS - Bov2_4 Fungal species:Beauveria bassiana Strain Bov2 RAW_FILE_NAME=Bov2_4; RAW_FILE_NAME=Bov2_4_R001 Bov2_4_R002 Bov2_4_R003; RAW_FILE_NAME=Bov2_4_R001_NEG Bov2_4_R002_NEG Bov2_4_R003_NEG; Group=Bov2 SUBJECT_SAMPLE_FACTORS - Bov2_5 Fungal species:Beauveria bassiana Strain Bov2 RAW_FILE_NAME=Bov2_5; RAW_FILE_NAME=Bov2_5_R001 Bov2_5_R002 Bov2_5_R003; RAW_FILE_NAME=Bov2_5_R001_NEG Bov2_5_R002_NEG Bov2_5_R003_NEG; Group=Bov2 SUBJECT_SAMPLE_FACTORS - Bov3_1 Fungal species:Beauveria bassiana Strain Bov3 RAW_FILE_NAME=Bov3_1; RAW_FILE_NAME=Bov3_1_R001 Bov3_1_R002 Bov3_1_R003; RAW_FILE_NAME=Bov3_1_R001_NEG Bov3_1_R002_NEG Bov3_1_R003_NEG; Group=Bov3 SUBJECT_SAMPLE_FACTORS - Bov3_2 Fungal species:Beauveria bassiana Strain Bov3 RAW_FILE_NAME=Bov3_2; RAW_FILE_NAME=Bov3_2_R001 Bov3_2_R002 Bov3_2_R003; RAW_FILE_NAME=Bov3_2_R001_NEG Bov3_2_R002_NEG Bov3_2_R003_NEG; Group=Bov3 SUBJECT_SAMPLE_FACTORS - Bov3_3 Fungal species:Beauveria bassiana Strain Bov3 RAW_FILE_NAME=Bov3_3; RAW_FILE_NAME=Bov3_3_R001 Bov3_3_R002 Bov3_3_R003; RAW_FILE_NAME=Bov3_3_R001_NEG Bov3_3_R002_NEG Bov3_3_R003_NEG; Group=Bov3 SUBJECT_SAMPLE_FACTORS - Bov3_4 Fungal species:Beauveria bassiana Strain Bov3 RAW_FILE_NAME=Bov3_4; RAW_FILE_NAME=Bov3_4_R001 Bov3_4_R002 Bov3_4_R003; RAW_FILE_NAME=Bov3_4_R001_NEG Bov3_4_R002_NEG Bov3_4_R003_NEG; Group=Bov3 SUBJECT_SAMPLE_FACTORS - Bov3_5 Fungal species:Beauveria bassiana Strain Bov3 RAW_FILE_NAME=Bov3_5; RAW_FILE_NAME=Bov3_5_R001 Bov3_5_R002 Bov3_5_R003; RAW_FILE_NAME=Bov3_5_R001_NEG Bov3_5_R002_NEG Bov3_5_R003_NEG; Group=Bov3 SUBJECT_SAMPLE_FACTORS - Consortium_1 Fungal species:Consortium formed by Bov2 and Bov3 strains RAW_FILE_NAME=Cons_1; RAW_FILE_NAME=Cons_1_R001 Cons_1_R002 Cons_1_R003; RAW_FILE_NAME=Cons_1_R001_NEG Cons_1_R002_NEG Cons_1_R003_NEG; Group=Cons SUBJECT_SAMPLE_FACTORS - Consortium_2 Fungal species:Consortium formed by Bov2 and Bov3 strains RAW_FILE_NAME=Cons_2; RAW_FILE_NAME=Cons_2_R001 Cons_2_R002 Cons_2_R003; RAW_FILE_NAME=Cons_2_R001_NEG Cons_2_R002_NEG Cons_2_R003_NEG; Group=Cons SUBJECT_SAMPLE_FACTORS - Consortium_3 Fungal species:Consortium formed by Bov2 and Bov3 strains RAW_FILE_NAME=Cons_3; RAW_FILE_NAME=Cons_3_R001 Cons_3_R002 Cons_3_R003; RAW_FILE_NAME=Cons_3_R001_NEG Cons_3_R002_NEG Cons_3_R003_NEG; Group=Cons SUBJECT_SAMPLE_FACTORS - Consortium_4 Fungal species:Consortium formed by Bov2 and Bov3 strains RAW_FILE_NAME=Cons_4; RAW_FILE_NAME=Cons_4_R001 Cons_4_R002 Cons_4_R003; RAW_FILE_NAME=Cons_4_R001_NEG Cons_4_R002_NEG Cons_4_R003_NEG; Group=Cons SUBJECT_SAMPLE_FACTORS - Consortium_5 Fungal species:Consortium formed by Bov2 and Bov3 strains RAW_FILE_NAME=Cons_5; RAW_FILE_NAME=Cons_5_R001 Cons_5_R002 Cons_5_R003; RAW_FILE_NAME=Cons_5_R001_NEG Cons_5_R002_NEG Cons_5_R003_NEG; Group=Cons #COLLECTION CO:COLLECTION_SUMMARY Two genetically distinct strains of Beauveria bassiana (Bov 3 and Bov 2) were CO:COLLECTION_SUMMARY cultivated both separately and co-cultivated to form a fungal consortium. After CO:COLLECTION_SUMMARY the colonies had grown, the mycelium of each treatment (Bov 2, Bov 3, and the CO:COLLECTION_SUMMARY fungal consortium) was scraped from the culture medium with a spatula and then CO:COLLECTION_SUMMARY macerated separately in liquid nitrogen (N2) CO:COLLECTION_PROTOCOL_FILENAME MetaboliteExtraction CO:SAMPLE_TYPE Fungal mycelium CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Two genetically distinct strains of B. bassiana (Bov 3 and Bov 2) were TR:TREATMENT_SUMMARY cultivated in Petri dishes containing Agar Sabouraud culture medium, both TR:TREATMENT_SUMMARY separately and co-cultivated to form a fungal consortium. The cultures were TR:TREATMENT_SUMMARY incubated in the dark in a biological oxygen demand (BOD) oven for 14 days at TR:TREATMENT_SUMMARY 28°C. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Extraction was performed in microtubes, from 200 mg of fungal macerate to which SP:SAMPLEPREP_SUMMARY 1 mL of 6:2:2 methanol:chloroform:water ice-cold extraction solution was added. SP:SAMPLEPREP_SUMMARY These extraction microtubes were vigorously vortexed and placed in an ultrasonic SP:SAMPLEPREP_SUMMARY low-temperature bath at 20 Hz s-1 for 15 min. The samples were then centrifuged SP:SAMPLEPREP_SUMMARY (Eppendorf, Germany) at 4°C for 10 min at 14,000 rpm. Then, the supernatant was SP:SAMPLEPREP_SUMMARY filtered using a 0.22 μm Whatman® filter (Merck, Germany) and transferred to a SP:SAMPLEPREP_SUMMARY chromatographic vial where the extracts were lyophilized (Thermo Fischer SP:SAMPLEPREP_SUMMARY Scientific, MA, USA) until completely dry. Finally, the lyophilized samples were SP:SAMPLEPREP_SUMMARY resuspended in 200 μL of extraction solution and aliquoted for use in the GC-MS SP:SAMPLEPREP_SUMMARY and LC-MS/MS. SP:PROCESSING_STORAGE_CONDITIONS -80℃ SP:EXTRACT_STORAGE -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY (.cdf) CH:METHODS_FILENAME LCMSMS CH:INSTRUMENT_NAME Agilent 7890A CH:COLUMN_NAME Agilent DB-5 (20m x 0.18mm, 0.18um); Restek RX-T 17 (0.9m x 0.10mm, 0.10um) CH:COLUMN_TEMPERATURE 70 - 320 ºC CH:FLOW_RATE 1 mL.min-1 CH:INJECTION_TEMPERATURE 280 ºC CH:SAMPLE_INJECTION 1 uL CH:OVEN_TEMPERATURE 70°C for 2 min, increasing by 15°C·min-1 until it reached 320°C and then CH:OVEN_TEMPERATURE held at this temperature for 4 min. CH:CHROMATOGRAPHY_TYPE GC #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Leco Pegasus 4D GCxGC TOF MS:INSTRUMENT_TYPE GC x GC-TOF MS:MS_TYPE EI MS:MS_COMMENTS Data from GC-MS was processed using ChromaTOF 4.32 software. NIST library MS:MS_COMMENTS version 11 was used for the identification of metabolites. MS:ION_MODE UNSPECIFIED MS:ION_SOURCE_TEMPERATURE 250 ºC MS:IONIZATION_ENERGY 70 eV #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples Bov2_1 Bov2_2 Bov2_3 Bov2_4 Bov2_5 Bov3_1 Bov3_2 Bov3_3 Bov3_4 Bov3_5 Consortium_1 Consortium_2 Consortium_3 Consortium_4 Consortium_5 Factors Fungal species:Beauveria bassiana Strain Bov2 Fungal species:Beauveria bassiana Strain Bov2 Fungal species:Beauveria bassiana Strain Bov2 Fungal species:Beauveria bassiana Strain Bov2 Fungal species:Beauveria bassiana Strain Bov2 Fungal species:Beauveria bassiana Strain Bov3 Fungal species:Beauveria bassiana Strain Bov3 Fungal species:Beauveria bassiana Strain Bov3 Fungal species:Beauveria bassiana Strain Bov3 Fungal species:Beauveria bassiana Strain Bov3 Fungal species:Consortium formed by Bov2 and Bov3 strains Fungal species:Consortium formed by Bov2 and Bov3 strains Fungal species:Consortium formed by Bov2 and Bov3 strains Fungal species:Consortium formed by Bov2 and Bov3 strains Fungal species:Consortium formed by Bov2 and Bov3 strains 1_2_3_4-tetrahydro-6-methoxy-1-salicyl-7-Isoquinolinol 0.0178 0.0071 0.0150 1_2-Hexadecanediol 0.0390 0.1106 0.1129 0.1170 0.2886 0.0858 0.0401 1_3-Butanediol 0.4894 0.9178 0.7451 0.5866 0.6767 0.3453 0.5393 0.1818 3.3645 0.8172 0.6807 1.0706 21.7368 5.9927 2.5626 1_4-lactone_ Allonic acid 0.9104 0.6866 0.1720 1_5-Anhydro-D-sorbitol 7.4616 25.8284 10.6673 1-Deoxypentitol 0.4091 0.2812 0.1349 0.2552 1-Monopalmitin 2.5181 2.9512 3.5709 3.9218 7.5972 2.5516 2.3820 2.4011 3.7667 5.3776 7.9663 6.2819 3.5664 7.1029 7.2312 2_5-Dimethoxymandelic acid 5.4945 5.1005 7.5442 3.5669 0.5743 0.0222 1.1310 8.4736 6.2129 7.4262 10.8783 2^-Deoxyadenosine 0.6217 0.6386 0.8939 0.6017 0.3886 0.1837 0.2846 0.4312 0.2730 1.6302 2.0249 0.6843 1.2535 3.1836 2-deoxy-D-Erythro-Pentopyranose 0.1702 3.1988 4.4414 2-Deoxy-erythro-pentonic acid 2.8474 0.0371 2.4994 1.7260 2-Hydroxyglutaric acid 2.3683 0.0229 1.8548 1.1313 2-oxo-Propanoic acid 0.0224 0.6383 0.4807 2-Phosphoglyceric acid 0.0659 1.1839 1.3918 0.5363 1.5848 0.9703 0.2629 2-pyrrolidinone 0.0765 0.1031 0.0650 0.1463 0.1233 0.1836 0.0032 0.0742 0.0742 0.1516 0.1616 0.1012 0.0630 3-Deoxyhexitol 41.1607 22.3464 13.8974 14.4711 19.4679 17.1864 19.0600 30.8678 24.2069 31.9158 41.9147 21.3306 43.0622 50.2078 39.7648 4-Aminobutanoic acid 40.4315 34.6481 23.5730 57.4819 82.9024 38.1285 4.7851 25.5883 4.7109 8.2151 18.1286 50.3291 24.6681 28.8565 40.7423 4-Hydroxybutanoic acid 0.0420 0.0650 0.1692 0.0811 0.1484 0.1452 0.0212 0.0910 0.2100 0.0771 0.0142 0.1806 0.0960 5-Hydroxypipecolic acid 0.1944 0.3940 0.5050 0.7863 1.5288 5-Methyluridine 0.6039 1.3049 0.6308 0.4024 0.2996 0.4774 0.2474 0.3301 5.6418 0.4863 0.3104 0.7355 1.2964 6-Fluoro-alpha-methyltryptamine 9.1808 77.4569 11.9596 57.8581 48.4222 0.0607 17.2352 23.4683 55.4889 Acetic acid 0.1524 0.3938 0.1853 0.0777 0.2402 0.2581 0.2646 0.2837 0.1546 0.1226 0.6504 0.3652 0.3150 0.1572 0.3825 Adenosine 5.3426 15.4701 7.4395 3.4638 3.0448 3.2076 1.6610 1.5846 2.3416 0.7244 12.8236 4.2749 2.0526 4.5929 5.2982 Adenosine-5^-monophosphate 0.2933 0.1523 0.0838 0.2624 0.2475 0.1202 0.1985 0.2972 Adrenaline 0.0425 0.0389 25.5865 Ala-beta-Ala 0.3467 0.0228 0.1547 0.2472 0.8139 0.5280 Alanine 13.9373 50.0491 31.6621 66.4100 33.3944 125.3742 86.7794 48.7117 37.7738 42.6374 53.7174 39.9839 31.7857 43.3788 53.6897 Alanylglycine 0.0290 0.0305 0.7936 0.1395 0.0174 0.2197 35.6618 alpha-D-Mannopyranose 10.6562 12.1858 23.2046 22.1040 22.5453 19.0964 14.4539 25.3430 35.0168 alpha-D-(+)-Talopyranose 8.1292 0.7292 4.5699 2.0024 2.4769 7.0806 2.1155 0.5091 11.0278 0.0791 Aminomalonic acid 1.2298 1.0387 1.2979 1.3306 0.3837 0.2000 0.2151 0.2241 0.1272 0.0558 0.8870 Ammelide 1.4004 1.7033 3.0206 17.7105 11.2490 3.5992 1.6538 Asparagine 9.5547 2.0128 6.2929 9.7576 14.3288 15.0755 9.9113 42.9002 5.5170 13.9363 12.8288 9.2238 23.0013 16.0871 10.0843 Aucubin 14.5527 15.8198 11.5304 4.7939 5.5054 8.9522 15.9110 19.0419 2.7838 3.9616 0.3847 8.2375 22.9949 18.4027 9.7032 b-Aminoisobutyric acid 0.1222 10.0070 1.3702 Butanedioic acid 5.7206 7.2045 5.0007 19.3280 16.7035 12.2530 9.5468 cis-4-Decene-1_10-dioic acid 2.3604 0.7102 1.1589 Citric acid 28.5919 12.0668 20.2517 13.7839 16.3390 17.6775 16.9768 16.5161 23.0284 48.2443 12.1347 47.7123 45.6147 38.3716 2.7860 Cystathionine 6.6692 1.0987 1.6860 2.9629 6.8211 5.5755 4.6798 7.9952 2.8221 6.9245 6.6431 8.0581 7.9091 8.2010 9.5151 Cysteine 1.1403 0.1306 1.1138 0.9525 0.6898 2.2691 1.0994 1.2857 1.8229 1.1313 1.0814 0.7911 0.4084 0.7180 0.4003 Deoxyglucose 0.1119 0.0698 0.1265 Deoxyguanosine 2.6030 1.6889 0.6778 2.7326 1.3077 1.2158 1.5724 D-(-)-Fructofuranose 0.8215 5.4877 0.2188 2.8531 0.5902 0.2799 2.7627 D-Galactofuranose phosphate 1.4182 0.0123 0.0874 D-Galactose 21.4936 4.0518 0.9594 0.2689 0.7095 61.4939 43.4742 65.0926 38.8019 0.3170 0.1973 0.1007 0.6277 D-Glucitol phosphate 0.0642 0.0808 0.0478 Diisooctyl phthalate 0.3597 0.4778 0.4322 0.5711 0.4986 0.7586 0.3759 0.3197 0.8404 0.4438 0.8031 0.8420 1.0615 0.9176 D-Mannopyranose phosphate 0.7836 0.5811 0.2076 0.6050 0.2177 0.6308 0.5505 0.7291 0.9036 0.0914 0.7446 0.7611 1.0880 D-Sorbitol 5.5787 0.1386 38.5772 0.5693 0.9017 3.2520 0.2165 6.1734 0.8144 0.4281 0.5564 0.1733 15.5306 9.3791 D-(+)-Talofuranose 5.8245 1.5400 0.7659 1.4900 13.7336 1.1151 0.7648 0.8537 1.0431 2.0366 1.4188 6.7329 1.6874 1.9836 D-Xylopyranose 1.4512 0.9179 0.1879 0.4453 0.1596 0.0230 0.0825 0.1415 0.4085 0.7130 0.0958 0.4733 0.4336 0.0444 D-Xylose 0.2497 0.4585 2.5429 Ethanimidic acid 0.5044 0.3558 0.2891 0.8102 Ethyl .alpha.-D-glucopyranoside 1.0236 0.0142 0.0241 1.0875 0.2311 0.0581 0.1156 1.2707 4.9861 0.5467 1.6726 Fumaric acid 2.9247 3.5840 4.3437 2.1710 2.1475 3.0809 3.0209 2.6196 2.9752 2.2567 6.0629 2.2419 1.4933 2.4406 Galactaric acid 6.0250 3.6623 1.3435 9.7863 14.5348 3.7145 2.0823 0.8128 7.5325 9.6363 6.6941 5.1892 0.4500 7.3549 11.9261 Gluconic acid 0.7872 0.0394 0.0233 Gluconic acid phosphate 3.3803 2.3028 0.4665 1.6489 0.8091 1.1190 1.0596 1.5337 1.1996 2.7066 Glucopyranose 15.2454 32.9163 4.1569 40.8632 53.8246 16.0015 21.5641 23.7141 31.2704 15.9956 22.0939 17.2447 29.7581 14.1892 29.6303 Glyceric acid 0.6853 2.1189 1.7052 0.8607 1.3061 1.1459 0.5922 0.6935 1.6883 0.5553 2.6999 0.8716 1.2969 1.2518 2.0967 Glycerol 34.3941 10.0754 64.6061 39.5419 38.9065 24.4830 48.6716 12.1930 4.3175 2.4061 18.3132 Glycerol-3-phosphate 21.5974 32.0288 42.2517 21.4769 37.5100 5.4877 14.6312 12.1940 20.3524 14.7879 33.0918 69.5119 25.9712 44.3422 39.0445 Glycerol monostearate 0.6606 0.4807 0.8900 1.3055 3.5177 0.8367 0.8767 0.6314 1.1917 1.3079 0.9477 2.0284 0.7277 0.8446 0.9485 Glyceryl-glycoside 0.3690 1.1309 0.5760 0.3103 1.4225 0.3759 0.0432 0.4254 0.8730 0.1353 0.2568 0.8420 0.6761 0.5489 Glycine 18.8778 22.4232 18.3681 14.6987 13.6509 20.2340 17.3516 12.8396 19.1006 10.5504 24.7245 19.8031 11.6171 21.8458 25.3598 Guanosine 13.7408 14.3464 11.1497 13.8749 7.4092 8.3743 8.8207 Gulonic acid 3.9751 5.6188 8.1331 4.0608 11.6596 4.0805 1.7013 3.1709 1.2079 4.4995 3.9227 1.3170 27.9188 4.2459 Heptadecanoic acid 0.1609 0.1419 0.2519 0.6728 0.0993 0.1152 0.1826 0.1909 0.3595 0.2510 0.2199 Inosine 1.3271 1.1957 0.7158 0.6180 0.5508 0.6745 0.3608 0.4242 0.4471 1.0836 0.5413 0.3213 0.4764 0.9358 Lactic acid 1.0836 3.3039 3.0606 0.6165 2.6463 4.2327 0.7084 1.2449 1.4063 1.0600 9.7580 1.3313 1.7551 1.1407 2.1788 L-(-)-Arabitol 2.9185 2.5708 2.0901 L-Aspartic acid 35.9721 33.0450 30.5255 29.7628 30.7603 52.9841 24.8201 45.0000 32.1525 18.0190 64.2420 43.6190 18.7639 31.0730 45.7417 L-Cystine 0.0930 0.3220 0.1040 0.0641 0.0789 0.1023 0.1426 0.0472 0.1178 0.0580 Leu-Gly 0.9153 3.3887 1.1266 0.2831 0.3557 0.9078 0.3251 0.4911 0.4047 0.5037 0.9029 L-Fucitol 0.6865 0.5057 0.7461 L-fucose 1.1824 0.6017 9.5825 1.7378 0.7639 0.7929 0.2730 1.4182 1.1103 0.0497 0.9029 L-Glutamic acid 9.8751 55.4882 21.2038 9.7627 11.6474 11.5382 8.6502 10.6298 16.5121 8.9646 10.1938 7.1068 14.5597 10.7857 37.1666 L-Glutamine 58.9679 5.2820 23.9237 65.4375 80.8108 71.3733 119.7240 132.9457 2.1285 75.9489 27.9805 0.8683 5.6952 L-Histidine 2.0450 4.3207 1.6192 1.7091 2.3386 1.9194 2.7028 1.6490 1.6898 1.1424 2.2976 1.9019 1.3251 2.1667 L-Homocystine_ [S-(R*_R*)]- 0.7250 0.3185 0.7711 0.3412 0.2126 1.0196 0.7844 0.9345 0.9782 1.7706 L-Homoserine 2.2463 0.0109 0.0706 0.1332 0.0663 0.0391 Linoleic acid 4.2057 13.3823 4.1217 10.3377 26.8820 2.7315 2.1966 1.6884 2.9133 4.1601 6.2104 24.7704 7.2352 2.5140 2.2923 L-Isoleucine 16.5783 16.2866 14.5060 7.2324 8.5187 10.2429 6.2590 5.4836 10.8826 2.8892 16.7817 43.8515 8.5797 10.7823 1.9868 L-Leucine 21.5265 14.8944 18.1384 29.9646 2.5608 9.9154 5.4600 7.1044 11.5213 4.4454 29.7387 8.0532 6.4375 8.1568 L-Lysine 23.3171 29.3000 20.5532 18.8117 22.7002 13.9481 12.4739 25.0316 8.1177 41.1691 20.4956 16.9774 18.5024 14.1607 L-Methionine 0.1436 0.8607 0.0729 0.0752 L-Norleucine 0.0127 0.5584 0.2465 0.0904 0.9090 11.1671 0.1640 L-Norvaline 0.4296 0.7683 0.6111 0.1633 0.4215 0.2780 0.5523 L-Proline 20.4187 19.2864 20.4606 13.3035 14.3002 9.7224 34.1484 9.8805 12.9745 11.2470 19.5557 18.9233 9.1634 17.8895 19.1997 L-threonine 27.7331 43.3172 27.7906 16.5098 35.6843 18.8817 16.1288 13.6595 17.2981 10.4741 74.7785 18.8166 17.7143 23.9885 9.9351 L-Tryptophan 10.1278 2.8706 4.1159 3.2400 5.6102 2.8864 2.0533 3.1257 3.0019 1.1190 17.5045 3.2565 2.9412 4.4608 4.3415 L-Valyl-L-leucine 1.2842 0.5145 0.9825 0.8644 0.7226 0.5051 1.2913 1.6252 1.8552 2.2057 2.4797 Lyxose 0.8220 1.3206 1.4092 0.0687 1.9627 1.7207 0.7580 1.4624 1.4496 2.5239 2.7005 1.3523 1.7395 2.8706 Malic acid 8.1637 13.6631 9.3863 4.6118 5.6020 11.1714 7.1283 10.9384 8.8073 8.4231 9.6461 17.0141 18.7679 9.9581 11.5453 Mannitol 83.1408 49.5807 38.2872 203.2807 41.6074 113.9821 136.7128 110.2886 112.4031 66.1345 16.2419 58.6469 142.6165 174.4299 55.8853 meso-Erythritol 1.8387 6.0015 2.7377 0.5412 2.1413 64.1061 49.7609 0.2485 Methyl galactoside 1.9969 1.6818 0.7780 2.0374 1.7222 1.2539 0.9744 0.3251 1.1867 0.8777 0.0796 1.2981 1.8339 Methylmaleic acid 0.0275 0.1397 0.1292 0.0309 0.0534 0.0225 0.0162 0.1755 Methyl phosphate 1.1784 1.4206 0.6753 0.5082 0.2493 0.0992 0.1868 0.1650 2.6008 0.9110 0.7803 0.1070 1.5856 0.3719 Monostearin 1.1865 1.0562 1.4772 1.5933 2.8401 0.9107 1.6315 1.4767 1.4133 3.6326 2.9270 2.3970 1.4795 2.8829 2.9076 Myo-Inositol 9.9506 5.4569 7.1943 7.5204 10.5440 5.1659 3.2235 4.1685 6.9351 7.0992 6.7476 6.1296 5.7187 16.4362 11.6413 Myoinositol 1-phosphate 15.8794 19.0463 31.2458 24.3748 23.3537 33.9954 10.2762 15.9344 18.0799 10.4673 19.0261 18.5412 12.0401 36.5386 22.6224 N-Acetyl-D-glucosamine 21.1503 14.2254 25.9807 17.6585 18.7306 10.1738 12.5291 15.3106 24.6021 9.1879 21.1211 21.7436 6.1368 14.7073 15.1074 N-alpha-Acetyl-L-Lysine 0.7241 4.6815 20.7287 1.8552 0.3745 0.2284 1.0823 0.8921 N-ethoxycarbonyl-_ nonyl ester_ L-Norvaline 0.2632 0.0000 0.9528 0.2126 N-methoxycarbonyl-_ isohexyl ester_ L-Norleucine 0.0004 0.0061 0.0032 0.0014 N-Methyl-L-prolinol 0.0503 0.0225 0.0029 N-methyl-N-methoxycarbonyl-_ undecyl ester_ Alanine 23.4644 0.0262 0.7027 17.6903 18.7643 20.1481 6.6232 55.9525 0.0516 0.0972 13.2457 45.1845 5.9596 0.6565 29.9212 Octahydro-2_2^-Bifuran 0.0095 0.0011 0.0221 Oleamide 0.0491 0.0676 0.1309 0.3126 Ornithine 2.5511 6.0139 17.2653 14.6186 16.7609 8.2313 1.2163 3.3099 17.3709 1.2272 4.9873 4.2869 19.1711 19.3776 11.3557 Palmitic Acid 3.7642 3.6370 3.6606 5.8478 9.0661 3.5077 2.7732 2.5106 3.8770 3.7844 3.5351 9.0104 4.9996 3.0840 1.4675 Phenylalanine 8.6203 4.8118 11.8117 8.9241 7.6308 9.8006 6.3318 4.6511 9.6095 2.6356 15.2314 7.8245 2.4070 8.1651 2.6148 Phenylpropanolamine 38.7226 56.7003 0.1887 48.6132 23.0530 16.6921 128.1973 55.7526 23.9509 103.0098 40.7413 17.1496 69.7631 46.3472 38.4120 Pipecolic acid 1.0321 32.2945 0.2131 0.0002 1.1459 0.7600 0.1059 59.6851 0.0617 23.4305 22.1088 Pseudo uridine 0.1073 0.3203 0.3150 0.0690 0.0430 0.0891 0.0669 0.0537 0.0750 0.6089 0.1393 0.0409 0.0837 0.1643 Putrescine 1.8619 0.8233 1.3977 2.3176 2.5140 2.5466 1.1371 1.1839 1.8225 1.3918 0.5363 1.6712 0.2577 1.0462 1.1389 Pyroglutamic acid 41.1717 43.7637 87.5551 45.1427 34.1957 41.3292 39.3258 60.2020 30.9624 58.4268 62.0937 30.9085 81.8558 48.4256 102.8890 Ribitol 78.9890 99.1591 71.6302 6.4116 24.0127 52.2097 10.3609 8.9346 51.9554 96.7295 7.4278 61.0558 19.3205 9.8115 29.8345 Ribonic acid 0.3086 0.3508 0.5883 0.2477 1.0049 0.5991 0.3215 0.3627 0.2594 1.6351 0.1887 0.5598 1.2114 1.1284 Serine 26.2478 44.9699 26.5098 20.9939 41.3227 28.2767 19.2976 16.7594 25.9140 17.8521 51.5807 13.5339 17.0101 21.6611 39.1989 Thymidine 0.1366 0.0416 0.0550 Thymine 0.0048 0.0463 0.0036 0.0050 Traumatic acid 1.2030 3.4881 2.6022 Tyramine 0.1734 0.5220 0.3914 0.3581 0.0577 0.1252 0.1580 Tyrosine 27.0032 11.8233 13.7170 13.2386 8.9136 8.5781 4.4491 1.7596 10.9694 2.7163 0.6812 5.8314 5.0057 5.2616 7.3371 Uracil 2.9247 12.6082 8.6452 2.1710 2.1475 3.0809 2.5047 1.8996 2.9752 2.2567 8.0158 3.7098 2.0909 3.9642 Uridine 3.3803 2.3028 3.2480 2.0387 1.5725 1.6489 0.8091 1.1190 1.0596 0.5491 5.3481 1.5337 1.1996 2.9546 4.2733 Uridine-5^-monophosphate 0.0927 0.0894 0.0631 0.4419 0.0650 0.2537 0.1682 0.3615 Valine 14.4421 12.2026 9.5909 10.4300 20.3517 15.0767 14.5049 9.9007 11.1539 4.4438 18.4011 12.4874 9.6219 7.5685 9.1419 Val-Val 0.5127 0.4915 0.2597 0.7514 0.3185 0.2412 0.3412 0.5073 0.3745 0.8330 Xanthin 4.0805 1.7013 2.4515 1.9909 1.2079 4.4995 3.9227 1.3170 5.7704 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant 1,2,3,4-tetrahydro-6-methoxy-1-salicyl-7-Isoquinolinol 1,2-Hexadecanediol 1,3-Butanediol 1,4-lactone, Allonic acid 1,5-Anhydro-D-sorbitol 1-Deoxypentitol 1-Monopalmitin 2,5-Dimethoxymandelic acid 2'-Deoxyadenosine 2-deoxy-D-Erythro-Pentopyranose 2-Deoxy-erythro-pentonic acid 2-Hydroxyglutaric acid 2-oxo-Propanoic acid 2-Phosphoglyceric acid 2-pyrrolidinone 3-Deoxyhexitol 4-Aminobutanoic acid 4-Hydroxybutanoic acid 5-Hydroxypipecolic acid 5-Methyluridine 6-Fluoro-alpha-methyltryptamine Acetic acid Adenosine Adenosine-5'-monophosphate Adrenaline Ala-beta-Ala Alanine Alanylglycine alpha-D-Mannopyranose alpha-D-(+)-Talopyranose Aminomalonic acid Ammelide Asparagine Aucubin b-Aminoisobutyric acid Butanedioic acid cis-4-Decene-1,10-dioic acid Citric acid Cystathionine Cysteine Deoxyglucose Deoxyguanosine D-(-)-Fructofuranose D-Galactofuranose phosphate D-Galactose D-Glucitol phosphate Diisooctyl phthalate D-Mannopyranose phosphate D-Sorbitol D-(+)-Talofuranose D-Xylopyranose D-Xylose Ethanimidic acid Ethyl .alpha.-D-glucopyranoside Fumaric acid Galactaric acid Gluconic acid Gluconic acid phosphate Glucopyranose Glyceric acid Glycerol Glycerol-3-phosphate Glycerol monostearate Glyceryl-glycoside Glycine Guanosine Gulonic acid Heptadecanoic acid Inosine Lactic acid L-(-)-Arabitol L-Aspartic acid L-Cystine Leu-Gly L-Fucitol L-fucose L-Glutamic acid L-Glutamine L-Histidine L-Homocystine, [S-(R*,R*)]- L-Homoserine Linoleic acid L-Isoleucine L-Leucine L-Lysine L-Methionine L-Norleucine L-Norvaline L-Proline L-threonine L-Tryptophan L-Valyl-L-leucine Lyxose Malic acid Mannitol meso-Erythritol Methyl galactoside Methylmaleic acid Methyl phosphate Monostearin Myo-Inositol Myoinositol 1-phosphate N-Acetyl-D-glucosamine N-alpha-Acetyl-L-Lysine N-ethoxycarbonyl-, nonyl ester, L-Norvaline N-methoxycarbonyl-, isohexyl ester, L-Norleucine N-Methyl-L-prolinol N-methyl-N-methoxycarbonyl-, undecyl ester, Alanine Octahydro-2,2'-Bifuran Oleamide Ornithine Palmitic Acid Phenylalanine Phenylpropanolamine Pipecolic acid Pseudo uridine Putrescine Pyroglutamic acid Ribitol Ribonic acid Serine Thymidine Thymine Traumatic acid Tyramine Tyrosine Uracil Uridine Uridine-5'-monophosphate Valine Val-Val Xanthin METABOLITES_END #END