#METABOLOMICS WORKBENCH roganco_20230828_142505 DATATRACK_ID:4264 STUDY_ID:ST002917 ANALYSIS_ID:AN004787 PROJECT_ID:PR001813 VERSION 1 CREATED_ON October 4, 2023, 12:04 pm #PROJECT PR:PROJECT_TITLE Transporter-mediated depletion of apoplastic proline directly contributes to PR:PROJECT_TITLE plant pattern-triggered immunity against a bacterial pathogen PR:PROJECT_TYPE Untargeted GC-MS analysis PR:PROJECT_SUMMARY In plants and animals, detection of pathogen-associated molecular patterns PR:PROJECT_SUMMARY (PAMPs) by membrane-localized receptors initiates pattern-triggered (PTI) PR:PROJECT_SUMMARY immunity against pathogens. In plants, many PAMP-induced signaling pathways and PR:PROJECT_SUMMARY cellular responses are known, yet how PTI limits pathogen growth is poorly PR:PROJECT_SUMMARY understood. Through a combined metabolomics and genetics approach, we discovered PR:PROJECT_SUMMARY that plant-exuded proline is a virulence-inducing signal and nutrient for the PR:PROJECT_SUMMARY bacterial pathogen Pseudomonas syringae, and that PAMP-induced depletion of PR:PROJECT_SUMMARY proline from the extracellular spaces of Arabidopsis leaves directly contributes PR:PROJECT_SUMMARY to PTI against P. syringae. We further show that PAMP-induced depletion of PR:PROJECT_SUMMARY extracellular proline requires the amino acid transporter Lysine Histidine PR:PROJECT_SUMMARY Transporter 1 (LHT1). This study demonstrates that depletion of a single PR:PROJECT_SUMMARY extracellular metabolite is an effective component of plant immunity. Given the PR:PROJECT_SUMMARY important role for amino acids as N and C sources for microbial growth, their PR:PROJECT_SUMMARY depletion at sites of infection may be a broadly effective defense against many PR:PROJECT_SUMMARY pathogens. PR:INSTITUTE Oregon State University PR:DEPARTMENT Botany and Plant Pathology PR:LABORATORY Jeff C Anderson PR:LAST_NAME Rogan PR:FIRST_NAME Conner PR:ADDRESS 2701 SW Campus Way, Corvallis, OR, 97330, USA PR:EMAIL roganco@oregonstate.edu PR:PHONE 3146004945 #STUDY ST:STUDY_TITLE Transporter-mediated depletion of apoplastic proline directly contributes to ST:STUDY_TITLE plant pattern-triggered immunity against a bacterial pathogen ST:STUDY_SUMMARY GC-MS analysis of apoplastic fluid extracted from arabidopsis plants treated ST:STUDY_SUMMARY with 100 nM flg22 or a mock treatment for 8 hours. Col-0 is wild type ST:STUDY_SUMMARY arabidopsis plants, QKO is a quadruple knockout mutant in the Col-0 background ST:STUDY_SUMMARY with knockouts in dde2-2, ein2-1, pad4-1, and sid2-2. ST:INSTITUTE Oregon State University ST:DEPARTMENT Botany and Plant Pathology ST:LABORATORY Jeff C Anderson ST:LAST_NAME Rogan ST:FIRST_NAME Conner ST:ADDRESS Cordley Hall, 2701 SW Campus Way, Corvallis, OR 97331 ST:EMAIL roganco@oregonstate.edu ST:PHONE 3146004945 #SUBJECT SU:SUBJECT_TYPE Plant SU:SUBJECT_SPECIES Arabidopsis thaliana SU:TAXONOMY_ID 3702 SU:AGE_OR_AGE_RANGE 4-5 weeks #FACTORS #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 - flg22(1-1) Genotype:Col-0 | Treatment:flg22 RAW_FILE_NAME=flg22(1-1).D SUBJECT_SAMPLE_FACTORS - flg22(2-1) Genotype:Col-0 | Treatment:flg22 RAW_FILE_NAME=flg22(2-1).D SUBJECT_SAMPLE_FACTORS - flg22(3-1) Genotype:Col-0 | Treatment:flg22 RAW_FILE_NAME=flg22(3-1).D SUBJECT_SAMPLE_FACTORS - flg22(4-1) Genotype:Col-0 | Treatment:flg22 RAW_FILE_NAME=flg22(4-1).D SUBJECT_SAMPLE_FACTORS - Mock(1-1) Genotype:Col-0 | Treatment:mock RAW_FILE_NAME=Mock(1-1).D SUBJECT_SAMPLE_FACTORS - Mock(2-1) Genotype:Col-0 | Treatment:mock RAW_FILE_NAME=Mock(2-1).D SUBJECT_SAMPLE_FACTORS - Mock(3-1) Genotype:Col-0 | Treatment:mock RAW_FILE_NAME=Mock(3-1).D SUBJECT_SAMPLE_FACTORS - Mock(4-1) Genotype:Col-0 | Treatment:mock RAW_FILE_NAME=Mock(4-1).D SUBJECT_SAMPLE_FACTORS - flg22(1-2) Genotype:Col-0 | Treatment:flg22 RAW_FILE_NAME=flg22(1-2).D SUBJECT_SAMPLE_FACTORS - flg22(2-2) Genotype:Col-0 | Treatment:flg22 RAW_FILE_NAME=flg22(2-2).D SUBJECT_SAMPLE_FACTORS - flg22(3-2) Genotype:Col-0 | Treatment:flg22 RAW_FILE_NAME=flg22(3-2).D SUBJECT_SAMPLE_FACTORS - flg22(4-2) Genotype:Col-0 | Treatment:flg22 RAW_FILE_NAME=flg22(4-2).D SUBJECT_SAMPLE_FACTORS - Mock(1-2) Genotype:Col-0 | Treatment:mock RAW_FILE_NAME=Mock(1-2).D SUBJECT_SAMPLE_FACTORS - Mock(2-2) Genotype:Col-0 | Treatment:mock RAW_FILE_NAME=Mock(2-2).D SUBJECT_SAMPLE_FACTORS - Mock(3-2) Genotype:Col-0 | Treatment:mock RAW_FILE_NAME=Mock(3-2).D SUBJECT_SAMPLE_FACTORS - Mock(4-2) Genotype:Col-0 | Treatment:mock RAW_FILE_NAME=Mock(4-2).D SUBJECT_SAMPLE_FACTORS - flg22(1-3) Genotype:Col-0 | Treatment:flg22 RAW_FILE_NAME=flg22(1-3).D SUBJECT_SAMPLE_FACTORS - flg22(2-3) Genotype:Col-0 | Treatment:flg22 RAW_FILE_NAME=flg22(2-3).D SUBJECT_SAMPLE_FACTORS - flg22(3-3) Genotype:Col-0 | Treatment:flg22 RAW_FILE_NAME=flg22(3-3).D SUBJECT_SAMPLE_FACTORS - flg22(4-3) Genotype:Col-0 | Treatment:flg22 RAW_FILE_NAME=flg22(4-3).D SUBJECT_SAMPLE_FACTORS - Mock(1-3) Genotype:Col-0 | Treatment:mock RAW_FILE_NAME=Mock(1-3).D SUBJECT_SAMPLE_FACTORS - Mock(2-3) Genotype:Col-0 | Treatment:mock RAW_FILE_NAME=Mock(2-3).D SUBJECT_SAMPLE_FACTORS - Mock(3-3) Genotype:Col-0 | Treatment:mock RAW_FILE_NAME=Mock(3-3).D SUBJECT_SAMPLE_FACTORS - Mock(4-3) Genotype:Col-0 | Treatment:mock RAW_FILE_NAME=Mock(4-3).D SUBJECT_SAMPLE_FACTORS - flg22(1-4) Genotype:Col-0 | Treatment:flg22 RAW_FILE_NAME=flg22(1-4).D SUBJECT_SAMPLE_FACTORS - flg22(2-4) Genotype:Col-0 | Treatment:flg22 RAW_FILE_NAME=flg22(2-4).D SUBJECT_SAMPLE_FACTORS - flg22(3-4) Genotype:Col-0 | Treatment:flg22 RAW_FILE_NAME=flg22(3-4).D SUBJECT_SAMPLE_FACTORS - Mock(1-4) Genotype:Col-0 | Treatment:mock RAW_FILE_NAME=Mock(1-4).D SUBJECT_SAMPLE_FACTORS - Mock(2-4) Genotype:Col-0 | Treatment:mock RAW_FILE_NAME=Mock(2-4).D SUBJECT_SAMPLE_FACTORS - Mock(3-4) Genotype:Col-0 | Treatment:mock RAW_FILE_NAME=Mock(3-4).D SUBJECT_SAMPLE_FACTORS - flg22(1-5) Genotype:Col-0 | Treatment:flg22 RAW_FILE_NAME=flg22(1-5).D SUBJECT_SAMPLE_FACTORS - flg22(2-5) Genotype:Col-0 | Treatment:flg22 RAW_FILE_NAME=flg22(2-5).D SUBJECT_SAMPLE_FACTORS - Mock(1-5) Genotype:Col-0 | Treatment:mock RAW_FILE_NAME=Mock(1-5).D SUBJECT_SAMPLE_FACTORS - Mock(2-5) Genotype:Col-0 | Treatment:mock RAW_FILE_NAME=Mock(2-5).D SUBJECT_SAMPLE_FACTORS - flg22(1-6) Genotype:Col-0 | Treatment:flg22 RAW_FILE_NAME=flg22(1-6).D SUBJECT_SAMPLE_FACTORS - flg22(2-6) Genotype:Col-0 | Treatment:flg22 RAW_FILE_NAME=flg22(2-6).D SUBJECT_SAMPLE_FACTORS - flg22(3-6) Genotype:Col-0 | Treatment:flg22 RAW_FILE_NAME=flg22(3-6).D SUBJECT_SAMPLE_FACTORS - Mock(1-6) Genotype:Col-0 | Treatment:mock RAW_FILE_NAME=Mock(1-6).D SUBJECT_SAMPLE_FACTORS - Mock(2-6) Genotype:Col-0 | Treatment:mock RAW_FILE_NAME=Mock(2-6).D SUBJECT_SAMPLE_FACTORS - Mock(3-6) Genotype:Col-0 | Treatment:mock RAW_FILE_NAME=Mock(3-6).D SUBJECT_SAMPLE_FACTORS - flg22(1-7) Genotype:Col-0 | Treatment:flg22 RAW_FILE_NAME=flg22(1-7).D SUBJECT_SAMPLE_FACTORS - flg22(2-7) Genotype:Col-0 | Treatment:flg22 RAW_FILE_NAME=flg22(2-7).D SUBJECT_SAMPLE_FACTORS - flg22(3-7) Genotype:Col-0 | Treatment:flg22 RAW_FILE_NAME=flg22(3-7).D SUBJECT_SAMPLE_FACTORS - Mock(1-7) Genotype:Col-0 | Treatment:mock RAW_FILE_NAME=Mock(1-7).D SUBJECT_SAMPLE_FACTORS - Mock(2-7) Genotype:Col-0 | Treatment:mock RAW_FILE_NAME=Mock(2-7).D SUBJECT_SAMPLE_FACTORS - Mock(3-7) Genotype:Col-0 | Treatment:mock RAW_FILE_NAME=Mock(3-7).D SUBJECT_SAMPLE_FACTORS - flg22(1-8) Genotype:Col-0 | Treatment:flg22 RAW_FILE_NAME=flg22(1-8).D SUBJECT_SAMPLE_FACTORS - flg22(2-8) Genotype:Col-0 | Treatment:flg22 RAW_FILE_NAME=flg22(2-8).D SUBJECT_SAMPLE_FACTORS - flg22(3-8) Genotype:Col-0 | Treatment:flg22 RAW_FILE_NAME=flg22(3-8).D SUBJECT_SAMPLE_FACTORS - Mock(1-8) Genotype:Col-0 | Treatment:mock RAW_FILE_NAME=Mock(1-8).D SUBJECT_SAMPLE_FACTORS - Mock(2-8) Genotype:Col-0 | Treatment:mock RAW_FILE_NAME=Mock(2-8).D SUBJECT_SAMPLE_FACTORS - Mock(3-8) Genotype:Col-0 | Treatment:mock RAW_FILE_NAME=Mock(3-8).D SUBJECT_SAMPLE_FACTORS - Mock QKO-1 Genotype:QKO | Treatment:mock RAW_FILE_NAME=Mock QKO-1.D SUBJECT_SAMPLE_FACTORS - Mock QKO-2 Genotype:QKO | Treatment:mock RAW_FILE_NAME=Mock QKO-2.D SUBJECT_SAMPLE_FACTORS - Mock QKO-3 Genotype:QKO | Treatment:mock RAW_FILE_NAME=Mock QKO-3.D SUBJECT_SAMPLE_FACTORS - Mock QKO-4 Genotype:QKO | Treatment:mock RAW_FILE_NAME=Mock QKO-4.D SUBJECT_SAMPLE_FACTORS - flg22 QKO-1 Genotype:QKO | Treatment:flg22 RAW_FILE_NAME=flg22 QKO-1.D SUBJECT_SAMPLE_FACTORS - flg22 QKO-2 Genotype:QKO | Treatment:flg22 RAW_FILE_NAME=flg22 QKO-2.D SUBJECT_SAMPLE_FACTORS - flg22 QKO-3 Genotype:QKO | Treatment:flg22 RAW_FILE_NAME=flg22 QKO-3.D SUBJECT_SAMPLE_FACTORS - flg22 QKO-4 Genotype:QKO | Treatment:flg22 RAW_FILE_NAME=flg22 QKO-4.D #COLLECTION CO:COLLECTION_SUMMARY Apoplastic wash fluid (AWF) was isolated from the leaves of 5- to 6-week-old CO:COLLECTION_SUMMARY Arabidopsis plants treated with flg22 or a mock control. To initiate PAMP CO:COLLECTION_SUMMARY responses, a needle-less syringe was used to infiltrate the leaves with a CO:COLLECTION_SUMMARY solution of 100 nM flg22 in water, or with DMSO in water as a negative control. CO:COLLECTION_SUMMARY Six to eight leaves were infiltrated on each plant, and a total of six plants CO:COLLECTION_SUMMARY were infiltrated for each treatment condition. Individual plants were CO:COLLECTION_SUMMARY infiltrated with flg22 or the DMSO only control, never both. After eight hours, CO:COLLECTION_SUMMARY AWF was isolated by syringe-infiltrating the mock- and flg22-treated leaves with CO:COLLECTION_SUMMARY sterile H2O containing 164 µM ribitol as an internal standard. Immediately CO:COLLECTION_SUMMARY after infiltration, the aerial portion of the plant was removed by cutting the CO:COLLECTION_SUMMARY primary stem and briefly washed with H2O to remove surface contaminants. The CO:COLLECTION_SUMMARY infiltrated leaves were detached from the rosette and stacked between layers of CO:COLLECTION_SUMMARY parafilm, with 2 to 4 leaves in each layer. The parafilm booklet of leaves was CO:COLLECTION_SUMMARY wrapped with tape and suspended inside a 15 mL conical centrifuge tube. The tube CO:COLLECTION_SUMMARY was centrifuged at 750 x g for seven minutes. The AWF that collected at the CO:COLLECTION_SUMMARY bottom of the conical tube was transferred to a clean 1.7 mL microcentrifuge CO:COLLECTION_SUMMARY tube, then centrifuged at 21,000 x g for 10 minutes at 4°C. The resulting CO:COLLECTION_SUMMARY supernatant was transferred to a clean 1.7 mL microcentrifuge tube. After CO:COLLECTION_SUMMARY addition of 50 µL of chloroform, the samples were vortexed for 10 seconds and CO:COLLECTION_SUMMARY centrifuged at 21,000 x g for 10 minutes at 4°C. The upper aqueous phase was CO:COLLECTION_SUMMARY transferred to a clean 1.7 mL microcentrifuge tube, and the volume recovered was CO:COLLECTION_SUMMARY measured with a pipette. The AWF samples were then lyophilized to dryness and CO:COLLECTION_SUMMARY stored at -80°C until further use. CO:SAMPLE_TYPE Apoplastic washing fluid #TREATMENT TR:TREATMENT_SUMMARY Plants were treated with 100 nM flg22 dissolved in H2O or a mock treatment for TR:TREATMENT_SUMMARY eight hours. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Samples were derivatized with 10 μL of 20 mg/mL methoxyamine hcl in pyridine SP:SAMPLEPREP_SUMMARY for 90 minutes at 37 °C. Then 20 μL of MSTFA + 1% TMCS was added and the SP:SAMPLEPREP_SUMMARY samples were incubated for 30 minutes at 37 °C. The samples were then randomly SP:SAMPLEPREP_SUMMARY injected into the GC-MS. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY For each sample, a 20 µL aliquot of AWF was lyophilized to dryness and CH:CHROMATOGRAPHY_SUMMARY resuspended in 10 µL of 30 mg/mL methoxyamine hydrochloride (Sigma-Aldrich) in CH:CHROMATOGRAPHY_SUMMARY pyridine (Sigma-Aldrich). The resuspended sample was incubated at 37°C and CH:CHROMATOGRAPHY_SUMMARY shaken at 1800 rpm for 90 minutes. After adding 20 µL of CH:CHROMATOGRAPHY_SUMMARY N-methyl-N-(trimethylsilyl)trifluoroacetamide (MSTFA) with 1% CH:CHROMATOGRAPHY_SUMMARY trimethylchlorosilane (CovaChem), the sample was incubated at 37°C and shaken CH:CHROMATOGRAPHY_SUMMARY at 1800 rpm for 30 minutes. Each derivatized sample was injected with a 10:1 CH:CHROMATOGRAPHY_SUMMARY split into an Agilent 7890B GC system with a 30 m +10 m Duraguard x 0.25 mm x CH:CHROMATOGRAPHY_SUMMARY 0.25 μm DB-5MS+DG Agilent column. The oven temperature was kept at 60°C for 1 CH:CHROMATOGRAPHY_SUMMARY minute, then ramped to 300°C at a rate of 10°C/min and held at 300°C for 10 CH:CHROMATOGRAPHY_SUMMARY minutes. Analytes were detected with an Agilent 5977B MSD in EI mode scanning CH:CHROMATOGRAPHY_SUMMARY from 50 m/z to 600 m/z. Mass spectrum analysis, component identification and CH:CHROMATOGRAPHY_SUMMARY peak area quantification were performed with AMDIS (http://www.amdis.net/). To CH:CHROMATOGRAPHY_SUMMARY reduce erroneous identifications during automated feature identification, the CH:CHROMATOGRAPHY_SUMMARY FiehnLib library was used to create a custom library that included both CH:CHROMATOGRAPHY_SUMMARY identified compounds along with unidentified prominent peaks that were recorded CH:CHROMATOGRAPHY_SUMMARY as unknowns and designated by their respective retention times72. Statistics CH:CHROMATOGRAPHY_SUMMARY were performed with MetaboAnalyst73 and MetaboAnalystR74. An in house perl CH:CHROMATOGRAPHY_SUMMARY script was used to collate AMDIS-generated peak areas into an Excel spreadsheet. CH:CHROMATOGRAPHY_SUMMARY Peaks that were present in blank samples containing derivatization chemicals CH:CHROMATOGRAPHY_SUMMARY only were removed from the data set. Two to three technical replicates were CH:CHROMATOGRAPHY_SUMMARY analyzed for each sample and averaged to produce a single sample value. CH:CHROMATOGRAPHY_SUMMARY MetaboAnalyst settings were selected to replace missing values by 1/5 of the CH:CHROMATOGRAPHY_SUMMARY minimum positive value for each feature and normalize the peak areas of the CH:CHROMATOGRAPHY_SUMMARY features by the peak area of the internal ribitol standard in each respective CH:CHROMATOGRAPHY_SUMMARY sample. CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 7890B CH:COLUMN_NAME Agilent DB5-MS (30m x 0.25mm, 0.25um) CH:SOLVENT_A NA CH:SOLVENT_B NA CH:SOLVENT_C NA CH:FLOW_GRADIENT NA CH:FLOW_RATE .52 mL/min helium gas CH:COLUMN_TEMPERATURE 60 ramped to 300 CH:INJECTION_TEMPERATURE 250 CH:INTERNAL_STANDARD ribitol #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 5977B MS:INSTRUMENT_TYPE Single quadrupole MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:MS_COMMENTS Data were collect with scans from 50 m/z to 600 m/z. Data files were processed MS:MS_COMMENTS with AMDIS using automated feature identification with a library adapted from MS:MS_COMMENTS FiehnLib mass spectral and retention index library. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples flg22(1-1) flg22(2-1) flg22(3-1) flg22(4-1) Mock(1-1) Mock(2-1) Mock(3-1) Mock(4-1) flg22(1-2) flg22(2-2) flg22(3-2) flg22(4-2) Mock(1-2) Mock(2-2) Mock(3-2) Mock(4-2) flg22(1-3) flg22(2-3) flg22(3-3) flg22(4-3) Mock(1-3) Mock(2-3) Mock(3-3) Mock(4-3) Mock(1-4) Mock(2-4) Mock(3-4) flg22(1-4) flg22(2-4) flg22(3-4) flg22(1-5) flg22(2-5) Mock(1-5) Mock(2-5) Mock(1-6) Mock(2-6) Mock(3-6) flg22(1-6) flg22(2-6) flg22(3-6) Mock(1-7) Mock(2-7) Mock(3-7) flg22(1-7) flg22(2-7) flg22(3-7) Mock(1-8) Mock(2-8) Mock(3-8) flg22(1-8) flg22(2-8) flg22(3-8) Mock QKO-1 Mock QKO-2 Mock QKO-3 Mock QKO-4 flg22 QKO-1 flg22 QKO-2 flg22 QKO-3 flg22 QKO-4 Factors Genotype:Col-0 | Treatment:flg22 Genotype:Col-0 | Treatment:flg22 Genotype:Col-0 | Treatment:flg22 Genotype:Col-0 | Treatment:flg22 Genotype:Col-0 | Treatment:mock Genotype:Col-0 | Treatment:mock Genotype:Col-0 | Treatment:mock Genotype:Col-0 | Treatment:mock Genotype:Col-0 | Treatment:flg22 Genotype:Col-0 | Treatment:flg22 Genotype:Col-0 | Treatment:flg22 Genotype:Col-0 | Treatment:flg22 Genotype:Col-0 | Treatment:mock Genotype:Col-0 | Treatment:mock Genotype:Col-0 | Treatment:mock Genotype:Col-0 | Treatment:mock Genotype:Col-0 | Treatment:flg22 Genotype:Col-0 | Treatment:flg22 Genotype:Col-0 | Treatment:flg22 Genotype:Col-0 | Treatment:flg22 Genotype:Col-0 | Treatment:mock Genotype:Col-0 | Treatment:mock Genotype:Col-0 | Treatment:mock Genotype:Col-0 | Treatment:mock Genotype:Col-0 | Treatment:mock Genotype:Col-0 | Treatment:mock Genotype:Col-0 | Treatment:mock Genotype:Col-0 | Treatment:flg22 Genotype:Col-0 | Treatment:flg22 Genotype:Col-0 | Treatment:flg22 Genotype:Col-0 | Treatment:flg22 Genotype:Col-0 | Treatment:flg22 Genotype:Col-0 | Treatment:mock Genotype:Col-0 | Treatment:mock Genotype:Col-0 | Treatment:mock Genotype:Col-0 | Treatment:mock Genotype:Col-0 | Treatment:mock Genotype:Col-0 | Treatment:flg22 Genotype:Col-0 | Treatment:flg22 Genotype:Col-0 | Treatment:flg22 Genotype:Col-0 | Treatment:mock Genotype:Col-0 | Treatment:mock Genotype:Col-0 | Treatment:mock Genotype:Col-0 | Treatment:flg22 Genotype:Col-0 | Treatment:flg22 Genotype:Col-0 | Treatment:flg22 Genotype:Col-0 | Treatment:mock Genotype:Col-0 | Treatment:mock Genotype:Col-0 | Treatment:mock Genotype:Col-0 | Treatment:flg22 Genotype:Col-0 | Treatment:flg22 Genotype:Col-0 | Treatment:flg22 Genotype:QKO | Treatment:mock Genotype:QKO | Treatment:mock Genotype:QKO | Treatment:mock Genotype:QKO | Treatment:mock Genotype:QKO | Treatment:flg22 Genotype:QKO | Treatment:flg22 Genotype:QKO | Treatment:flg22 Genotype:QKO | Treatment:flg22 gentisic acid 0 62997 115404 192521 15000 59400 164674 294365 8460 13978 47248 136199 11081 32840 298148 573670 0 6244 33116 58749 0 28592 75282 136117 15086 117064 11030 33639 180918 12309 12488 58781 14077 71597 0 483773 20865 9871 1013435 15697 49765 92431 201502 41844 46255 101315 1226003 13536 448534 10101 415927 760063 15255 11790 23524 46940 15782 31587 39147 0 thioglycolic acid 71159 87414 6270 26183 50228 54120 60689 22476 17625 0 17741 10269 4644 0 0 18876 0 0 17698 11018 26576 63228 57113 60127 8497 50527 10203 0 108469 38027 22695 26107 0 16228 61646 95099 28869 56113 70685 17901 0 0 0 0 0 0 23719 76508 0 58259 57682 81652 0 0 0 2574 0 8311 0 0 4-hydroxypyridine 439951 520554 8208 498778 7144 450745 4221 452086 363029 371270 374748 458119 378049 370803 459573 5660 69353 95177 149969 161912 108676 161038 185970 253648 589394 559492 588276 568104 563586 515798 852843 882655 619262 16193 14495 1054110 19875 14537 1031599 32025 172058 7524 243777 89319 111810 114139 23252 949456 956356 1012660 1035266 25980 91474 818653 4930 6595 4853 157843 870049 899841 pyruvic acid 4697082 5071854 4923162 5184011 4745368 5045537 5106013 4944764 3905147 3879841 4073815 4256441 3952285 3696719 4199598 4348874 1680965 2068327 2389472 2686014 1086424 1306797 1319994 1664134 5177057 5078522 5099226 5265898 5188361 4846911 4571707 4721476 4378869 4867856 4778379 5276704 5133627 4911481 5230765 5294284 4533621 5029541 5056751 4295002 4776475 4576201 5346465 5182720 5418179 5446201 5495666 5461939 4125946 5462286 4584872 4667206 3850352 4812467 5615766 5497987 L-(+) lactic acid 41751256 41702032 42782832 42941232 43843985 44623129 44808829 45864009 15931539 15625483 16568907 17198898 17322616 16551586 18201882 18556878 8165306 12548959 14281205 15578889 47206584 50838272 54694960 64405729 30025997 28829106 29598804 23370381 22604060 21834922 14327028 14673139 25576052 27324633 17373124 19038051 13312097 6753873 7259584 23105010 59706260 62624717 62478118 11380577 12537857 12484704 21985649 36492916 38159460 48541455 48998937 13922524 18923894 14872580 21169040 20596523 16368915 19724011 16873390 9940516 4-isopropylbenzoic acid 550509 589671 610142 609856 668965 688528 704215 729243 493307 545307 592545 565277 508968 492512 542678 537485 247156 436663 387934 393670 571845 661857 706352 887265 494525 474412 485784 553899 543302 467013 622197 583567 589603 569388 668157 743360 742963 704616 676099 650410 434001 474023 489682 315644 369791 383468 747120 777185 817080 686692 680066 687163 332305 912885 403276 387467 307933 408721 770776 778836 hexanoic acid 25481 35125 22789 24515 37887 36506 56700 20015 30422 33569 36450 30368 36616 37857 34576 41453 4343 14142 9152 11284 12268 0 0 9200 47786 54646 47997 52729 34522 31658 25942 35865 16857 25867 56121 37194 63177 65882 69718 48679 27804 20316 23531 20305 27180 22665 26119 62073 65699 58456 27788 125522 24880 45192 17655 17628 0 28580 37240 71143 2-hydroxybutyric acid 18739 19843 16329 15847 0 12044 0 17213 0 0 27168 0 0 0 23725 23597 12354 33739 22759 0 71270 0 48648 165140 0 0 0 174294 0 15920 41132 35974 0 0 40646 71622 41409 0 42007 39958 151962 165250 160232 11747 12898 163983 50814 49554 48562 79030 75293 62417 0 0 11152 0 165382 0 0 0 2-ketobutyric acid 47247 61351 0 62663 0 56033 58164 69635 41953 39643 42565 46361 44300 41095 52092 0 0 24307 0 0 26989 0 0 69188 59386 68938 56113 63894 60522 55655 62319 66949 51058 0 51603 74912 55877 0 84749 63505 0 0 73917 65186 71894 74049 74313 70519 91353 84714 99447 97282 64244 80226 83397 81364 0 84760 75822 90717 L-alanine 1 1653316 1875315 1980077 2085210 1532314 1796919 1986676 1954494 1516210 1579927 1492775 1635151 1694570 1567240 1770222 1786072 166111 259192 507497 546344 585412 1097956 1332486 2000256 1744051 1531436 1661100 2221506 2305808 1719723 2612517 2806039 1719194 2077867 1393700 1707881 1066291 2696124 2988782 1631255 2336561 2413157 2814369 1150076 1094332 1031470 1362291 2168325 2184338 4559129 4492091 2580670 1402360 663754 1619649 1449111 2670283 3330186 2614253 2907463 acetohydroxamic acid 2709940 2796959 2837676 2876767 2761785 2809745 2781180 2392910 2295531 2198200 2335108 2312752 2304694 2241687 2374294 2190880 10704831 12126538 13914414 13234382 10909411 12738347 12294389 14423548 41434 38381 21990 47651 43772 37501 140247 154183 149346 137275 0 0 0 0 0 0 6275649 6672832 6754569 6600543 7104682 7014868 0 0 0 0 0 0 6217894 0 7438067 7049730 5780570 7057149 0 0 DL-3-aminoisobutyric acid 1 244337 268461 312150 396780 419496 545705 645274 663112 75168 75779 77502 84542 97966 99229 123740 148373 0 10225 35237 36100 77246 237732 259280 483397 247067 256527 245483 169696 174844 111531 115325 182153 312999 477467 49595 137700 137055 79247 116792 130495 661555 611909 891761 46356 53191 26283 168615 1443374 1579796 529030 609276 80127 114663 130520 149854 106097 113680 109827 563015 152019 oxalic acid 126669 89140 153313 106034 66679 84477 84864 92184 61994 51109 61131 58142 72074 56443 80446 69828 22736 34823 44871 51132 43405 49938 49237 58120 86302 86680 85451 91544 101786 76557 113025 136781 141595 206651 222293 238282 234323 184890 179012 178636 86534 94235 99611 61539 77570 64023 254638 294756 303580 257272 220058 249798 62876 97577 82972 77892 59995 85320 133494 227293 acetoacetate 2 15042434 16376408 16249094 16628386 15356836 16085760 16470167 16227990 13307069 12948869 14054219 14366386 13503655 12602369 13924188 14314325 5978067 7241467 9088703 8754254 6509894 8548325 8816510 10367768 17075167 16662405 17075123 17204124 17324099 16293640 15883250 16278350 15133768 15952633 15940883 17717796 17316066 16421699 17325772 17068666 14352837 15728305 15994892 14846877 15910113 15930878 17538966 16878283 17290589 17648561 18071857 18285340 13799473 18438326 15785150 15868614 12856103 16316992 19195357 18681392 lactamide 1 4479 21129 6810 30635 19407 26670 21115 8107 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3076 0 2294 0 2619 3977 0 0 0 0 0 0 0 55626 41032 61203 0 0 0 1629 7561 14115 10225 16371 0 3442 5570 3851 7214 4528 4572 6269 0 benzyl alcohol 309910 319921 308445 327665 324992 328271 339080 356482 223185 218911 239403 244572 215215 210106 210690 233819 12244 19161 24383 31441 27379 40460 37642 47561 122302 123739 123814 146165 146657 141773 230758 236554 147670 157698 211861 239392 206401 160523 171739 173904 98671 105009 103407 10462 14009 16678 198486 214657 217911 165683 189940 181979 13895 583972 16471 0 10711 19686 458611 469566 DL-isoleucine 1 21679 60320 35197 32010 70957 51038 41500 78236 0 31972 31789 34975 0 0 0 0 0 0 0 0 103382 66899 85183 122668 32701 35237 29469 39015 63032 18299 19737 39314 39486 39567 15559 20991 0 0 0 0 91471 187647 185159 9235 0 0 0 34877 86373 107022 0 20697 0 22789 29593 0 0 0 0 0 acetol 1 27165 32800 35536 36906 25331 33302 26902 36783 24609 22359 24045 21560 25183 20107 21789 23034 0 0 11989 9853 0 0 5729 11652 32689 33221 35308 25994 37042 31229 36934 29283 28604 29180 32218 37049 35395 34795 37718 40075 30718 32405 29445 33023 38528 41695 37287 32640 25707 34702 33258 38653 22774 39188 32025 46216 21989 37928 41718 39075 urea 22516377 24016755 24407046 25205212 22702275 22554079 23573403 23373973 4800826 4375291 4416462 4276000 3546776 3122340 3191093 3119338 886516 575482 1302381 1630353 5275504 14793043 15768521 19941487 13096394 12451114 12400949 9967356 9964652 9183183 4740374 4780698 11146382 11810711 6501144 6349109 4599195 2222375 2192784 13029440 50064784 52481727 53146565 5770095 5557783 5466902 8976467 15109818 15826476 32552637 32835659 5538489 8226364 6129112 8559720 8973124 8063192 9554502 8306087 2984071 hypotaurine 101693 89980 87176 93843 82107 101723 119719 106725 65773 68441 110634 102333 85491 94706 92619 94366 15515 17766 47289 54564 18995 31759 31647 35896 123510 127627 173710 0 147432 129844 98178 84597 73932 82049 102743 131814 124623 109007 123186 110663 65064 221407 107304 93061 107061 168315 124913 91705 112915 103336 133266 127205 106206 174952 90635 107557 81639 115153 128075 134848 L-serine 1 999041 1296244 1430954 1540043 2168859 2360679 2525388 2544425 478637 492585 518908 413811 1261171 1199358 1416661 1512173 35876 0 336693 481554 776182 1722157 2123104 3022276 2056633 2025976 1857625 866725 993202 603857 627622 734754 929182 1404838 448419 602764 539469 711472 1032306 514841 3505530 4055482 4227918 364801 402522 328434 691058 1977275 2113245 2050521 2137195 423305 874011 488779 1053250 1051672 793849 1167801 830187 1009185 phosphoric acid 7207524 8943414 9547418 10562950 6160461 7555381 8027221 8316927 4851615 5579607 6658023 7296725 5543711 6084972 7429925 8244710 2146482 4070223 7332999 8641314 9036082 14801485 16515617 21511292 14565301 14326112 13742367 15750867 16297608 12745719 11256758 12793396 6638539 9251102 7862876 13907484 12512915 10907108 13897655 10847788 6635293 7271955 7456582 13578724 15109539 14969431 12211574 11791713 13864973 19674761 22093261 12045936 6914121 3119914 8546171 8257282 12817745 17530273 6934405 7657160 glycerol 2399140 2577922 2608403 2709514 3517386 3693654 3790818 3708740 697374 751565 781135 804225 785215 748331 966672 943114 287372 528302 514296 356276 4053444 3727581 3084518 4833680 1782428 1448663 1626278 1534555 1259219 1129910 1093416 1113583 2949785 2789444 985005 700096 973196 814194 856647 1080294 4375031 9373262 7853082 699760 985285 1011949 1030920 2920719 4364311 1893935 1941415 1333608 1502091 1484440 1825360 1856651 1340080 2037686 1644576 1441545 L-threonine 1 482399 577218 630266 652702 797545 906576 934591 1016309 363405 416986 410360 443103 612002 607796 673599 702944 0 0 0 182809 282134 726454 856073 1273474 1226564 1227440 1130969 1028194 1122139 744437 1316777 1441850 911307 1245573 510245 768438 422346 629551 797743 341760 1211284 1375636 1509419 336810 381378 346995 557714 996552 1080448 1450450 1510017 850606 1243124 454246 1401242 1363332 1156266 1599057 1097254 1265112 glycine 1429121 1649040 1581652 1629060 2339359 2468422 2451799 2370924 464752 490456 491975 536274 592874 582379 584337 570249 295328 445460 603993 672353 1457014 2104629 2246935 2871856 1088487 1071020 1034400 795496 791827 757267 479416 498378 1387391 1531289 535712 502598 965154 545320 553980 1036625 2774376 2759000 2876758 317165 360670 328864 858057 6446375 6444719 2201616 2322330 399571 634852 857353 662594 688723 621198 779803 2380647 639438 succinic acid 814178 892662 857141 914495 575820 571664 562638 565326 726881 704536 746963 735908 515021 490840 546906 538505 142269 230381 376541 404522 416146 648966 725341 909034 838400 797276 813058 1221882 1245821 1188696 1004225 1038220 587832 677236 679116 766160 610537 1474246 1568788 1057021 752686 734021 725865 712054 734511 709440 682185 708854 708741 1445837 1458324 1309592 782093 334659 870878 839797 816475 1035935 812628 816334 glyceric acid 63927 85804 81542 93490 211178 233923 238932 241031 61693 63075 80905 75672 136650 123801 146737 161357 8005 7762 22317 23330 116205 169582 197710 267250 214087 219423 215498 132247 123648 112699 80448 99422 131556 169436 149030 201469 106240 121625 118229 92800 286017 293958 311578 94088 119032 112023 160478 281140 304941 129416 141796 123481 168407 172445 220708 213605 112293 135157 208895 122350 fumaric acid 10808121 11182399 11122433 11266271 12808186 13252581 13394013 13043279 9756983 9445872 9987797 10152732 8606043 8120311 8937238 9208317 1642896 2411845 3463932 3840743 5554227 8022904 8816337 11159004 9758528 9441694 9813747 10018523 9849179 9430861 7126384 7275175 7459968 8181955 7618444 8314458 14754030 13296334 13708757 9039117 10730660 11534454 11484424 7914843 8524484 8266762 10330872 7476459 7580680 10696117 10641130 12438136 7482102 3618029 8622592 8643298 7286774 9235814 6831011 6217864 pelargonic acid (nonanoic acid) 66028 117155 114201 120271 96343 129968 0 89684 95806 82123 112455 96067 116298 108614 95163 0 0 45766 0 0 0 111446 0 118921 415786 418432 402342 349645 341742 285325 180226 236500 176638 231709 334497 387014 392693 378819 422461 398067 0 0 0 0 0 0 476902 360760 495230 541065 492139 475141 0 152637 0 0 0 0 159261 243053 aspartic acid 1 459510 584066 633880 586762 468338 473251 468632 480246 507949 496604 457117 511414 466970 432082 498344 473108 25946 0 87701 122601 128448 518733 653303 913796 1616561 1587661 1464391 2124714 2134853 1568330 2982182 3468466 1224367 1732963 1036991 1222860 1019591 1905446 2127958 1026831 1111036 1011078 992258 477503 442212 432416 1024126 1304967 1112431 2668979 2799911 2102035 1036913 633355 1086596 957139 1572269 2095546 1487283 2202617 capric acid 13650 42497 43174 53952 26642 33451 29011 27385 10144 6129 6097 10022 30006 28907 32381 36574 0 11193 14084 8857 15654 24941 34870 39998 84822 77120 84463 60477 55270 43442 42176 57615 25737 48396 47232 65880 76672 68701 82758 85089 27377 23144 28685 31128 29860 29204 98128 99840 104073 84817 101034 83270 24046 57355 22814 18564 16241 23658 29096 81921 eicosane 466361 510963 505827 508575 523170 537831 536014 537129 297577 299947 319256 312511 248486 240899 254667 265473 297323 336758 410296 405229 447430 600424 608970 723541 318039 324620 320774 418972 422456 406277 537022 581239 379618 421825 346943 393226 510003 370108 409042 362051 304496 327152 331748 130003 130454 132711 447942 496142 512133 363491 393892 331757 168720 662006 193843 201370 177125 219903 490528 480911 D-malic acid 6882195 7476103 7331673 7352803 9452775 9797118 9849018 9525843 6383723 6062150 6357996 6456029 6427854 5993977 6491394 6762834 1286240 2164874 3309338 3771089 5336081 8068146 8794833 10924462 9578742 9320424 9606042 10210104 10104332 9743270 11046789 11394174 10550547 11297807 9742156 9212549 9410734 10096606 9572402 7587190 7969315 8128302 8026854 5316970 5718420 5569728 7247873 8699507 8465135 10579991 10177179 10733980 6910559 4369145 7758775 7716190 6512878 8350066 8071216 6693872 pipecolic acid 1 54124 57439 67249 99988 98444 114740 132987 126990 16726 27007 44962 41880 46272 43738 67040 64954 0 0 0 53867 71218 172782 152451 242119 29362 39713 29114 42889 45442 36415 124562 180188 56366 122177 22614 85763 38361 48777 100252 35014 100102 142243 198990 97221 99106 91575 71204 137142 218422 119397 212812 124978 203528 61735 274514 280924 125931 259033 148779 240144 D-threitol 20432 18969 17506 15103 35189 33489 30150 34459 14995 15720 13519 15079 39279 16106 19806 16978 0 0 0 0 44197 29384 32534 46021 25506 23326 32244 26994 16343 20284 27289 30235 22825 47548 19139 16984 16235 13684 20601 14136 84511 105864 91271 16342 19108 17569 15905 19772 24846 24498 49646 28990 14942 14449 28987 20457 17040 22277 19825 14570 salicylic acid 174978 183764 200389 192952 49230 15987 25969 20131 64448 53313 60298 61125 0 0 0 0 50519 25340 36071 46316 0 0 0 0 0 0 0 21290 29776 23655 14938 15081 0 0 0 0 0 305296 306426 100928 0 0 0 16740 14486 13585 0 28098 36431 171394 184288 71451 0 0 0 0 0 0 0 0 L-glutamic acid 3 (dehydrated) 1290997 1592779 1644120 1771850 1275279 1479785 1575503 1574926 723828 666363 729259 776404 687418 618197 749001 839834 62368 124044 243287 282474 363135 711182 1039124 1488161 1815796 1818815 1622801 2088836 2281652 1719968 2215078 2503605 1667191 2185300 1447660 2233644 1299133 2004743 2742224 1589945 4225170 4512893 4443747 1331845 1600472 1581498 2336646 3290033 3900083 3968463 4582297 3848946 4322706 3650357 5206541 5239906 4136475 5674125 4343083 5584312 acetylisatin 5 2401129 2603091 2686272 2793549 2639729 2785582 2876704 2902346 1394197 1338984 1437227 1476558 1097133 1035994 1185521 1221680 1021059 1154437 1482914 1489987 2109989 2789262 2844744 3397249 1394079 1389787 1404580 2018793 2053971 1914902 4571342 4620490 3309667 3639357 1726848 2026342 2530616 1619461 1835891 1823522 1869762 2205031 2258803 636647 754471 732071 2279812 2536213 2758726 1723334 1920053 1707923 1503019 4942033 1834523 1809191 1528551 2031985 3230427 2964020 threonic acid 13591 14274 5934 17850 0 0 0 6269 34921 24443 26642 26963 0 10210 2574 5313 0 0 0 0 0 0 0 5190 9518 4178 6156 22543 21860 17883 11982 13275 0 11629 4310 11596 2892 0 14713 6832 21047 27059 26881 22981 27751 24196 0 0 10410 82212 77498 43093 15962 10423 12364 17123 41574 57833 39664 39289 alpha ketoglutaric acid 26576 39116 40208 87870 0 52481 85987 0 59653 0 0 41263 48005 18829 0 0 0 0 0 0 0 0 0 0 54192 66483 69563 91509 85813 93431 107889 96784 37143 103368 61657 58922 76336 106609 90319 92414 0 0 0 36544 0 0 53295 138922 0 182536 157947 115637 0 25532 0 0 0 79895 55660 56083 tetracosane 15425 12951 16184 14188 13530 0 11106 15168 16444 9435 0 14990 3757 8020 6288 11048 145130 3955 8167 0 0 8897 30222 7060 0 0 0 7381 0 13909 0 0 0 0 11524 13440 0 7919 0 11669 34937 0 0 12954 22962 14562 0 0 0 0 9664 0 7715 0 14859 0 14347 9529 24882 25827 lauric acid 63837 94087 97511 99397 72649 85620 89988 93535 26085 20077 18219 27537 56374 53789 63051 66061 16109 35515 45103 50768 68214 93341 109983 157088 163842 145892 146382 103420 119031 81465 137159 163281 89507 147715 84663 116608 167837 118065 135621 146336 70817 89055 77525 60506 62116 59298 166851 194874 213585 163294 178860 124802 56320 174199 63611 62788 40383 51269 133158 186174 5-hydroxy-L-tryptophan 1 219063 294554 310322 327595 100885 115870 128857 134996 22012 22790 22888 24994 269584 248596 280295 298170 5149 11580 21263 25202 52452 13185 101361 137725 58808 57412 55309 86149 94677 67968 1401976 1498450 1209399 1542525 45077 66087 119950 64141 68212 82115 121589 134924 140152 30901 34828 36374 90511 133834 129965 74644 75899 57878 53196 193162 63100 55336 38834 47290 78209 72333 arabinose 17442 23292 15853 13911 30615 7313 33089 37403 16997 12411 8348 15178 9485 13554 23715 19868 0 0 0 0 0 0 0 0 15940 31952 28207 35233 45531 32198 23694 16143 31696 55946 27636 12899 10471 15607 21114 23511 11637 10191 0 9612 17097 10281 12019 37828 22759 50376 55245 22371 27630 7316 15824 7434 32281 19030 11940 21928 ribitol 12867991 13479170 13445193 13746289 13915867 14527332 14815331 14529632 10161727 10160943 10851551 11192824 9927365 9331854 10557755 10877416 2313859 3375685 4827503 5397226 11153955 14733242 16237027 20513463 18239042 17751905 18251394 17949823 17384847 16945863 20175985 20627094 18880143 19979699 14165564 16072587 13748401 12943800 13681176 12880777 17737432 19504504 19821721 10554295 11737644 11525732 16650331 17695744 18326910 17287421 17772745 16863092 17494450 16179396 20340317 20558690 15438842 19910770 15688423 16385736 heptacosane 476547 548477 543796 561709 598720 613973 642152 603736 243538 233650 268944 272626 213572 209040 223813 241958 329444 392517 498367 473706 601179 758409 759151 915742 367822 339787 342549 468217 451288 497145 635019 695182 521056 549954 400516 448531 592590 369129 385644 412668 314105 385897 379860 145258 146162 149946 407558 546854 569887 349744 353426 318566 331553 801819 396222 399743 264405 364661 619185 509820 DL-dihydrosphingosine 3 12579 0 6941 10735 4241 0 3109 0 13854 8594 3748 5605 7516 12429 7117 0 0 0 9722 0 0 5965 8692 6724 10485 0 14550 0 0 14406 10544 11963 0 2467 0 0 0 0 0 7425 0 0 0 0 0 11909 9082 0 0 0 0 13203 6049 11730 7126 8415 2697 8146 10986 13074 citric acid 6297931 7196884 7720319 7854595 8891137 9906599 10772130 10692697 5595542 5642026 6171430 6745209 8803683 8534718 9917218 10017752 2048130 1536097 5184716 6243014 7860217 16263253 18131191 22699643 13813367 13800033 13442814 16179310 16375082 14305726 18134143 19304745 16488411 19158881 14876169 19104946 6813527 11193307 12567765 8404686 12799274 13627873 13592098 6347580 7103257 6963577 9510314 14665539 15670424 14428254 14964697 12871102 9408585 4326396 10841390 10744350 7252074 9857755 8604339 6276517 dehydroascorbic acid 1 377709 444807 465623 475157 299104 333379 354350 351320 57795 30832 44488 63234 35594 27627 32764 61902 0 0 0 0 0 0 0 0 446303 437106 425108 607093 632583 529165 1086688 1233648 384689 514752 332457 415515 457013 1019013 1056566 529163 0 0 0 95727 57291 120733 306255 477236 521106 718080 701868 783984 43099 0 43237 42159 145747 204297 0 0 myristic acid 33341454 35946754 35710024 36573055 42083308 43806618 44636347 43679201 17014932 16894056 17978229 18459268 18035342 17211294 19208585 20023524 29242999 33692467 41592423 41667559 48348154 60240683 60625496 69908498 35469139 34680281 35652714 50785136 50203228 48627261 50332564 51216042 47451126 50130916 40646798 45547454 65020065 39173551 41099967 43990809 26452898 29564602 29990038 9033179 10210206 9936190 45613785 52789214 53959112 40221236 40929917 37267737 17002823 57656090 19947638 19988268 15445154 19951131 55142756 43385320 fructose 1 6649730 7567252 7403442 7693107 8672331 9110321 9339072 9153885 4755269 4802176 5117849 5295278 4980170 4680865 5238518 4911054 0 0 0 0 0 0 0 0 5417272 5750362 5390519 8409714 8355448 7761834 4425227 4543598 4447227 5108435 5821905 6796138 2933618 5342512 5734511 3990931 4526820 5178355 5340294 2568490 2927450 2802779 3663641 7250324 7472941 11850308 12200791 10640118 8144609 3048255 8968942 9685141 9194534 12013782 6224287 5693045 D-glucose 1 11231996 12382234 12380343 12824801 15646574 16523455 16458795 16523408 7433716 7425816 7941976 8175624 9359758 8900022 10025186 10390948 0 0 0 0 0 42639 61224 61582 11648394 11348721 11498314 11861902 11883403 11022290 9019239 9432790 9582006 10816805 9238150 10644352 6677151 7171094 7897266 7336962 10729988 11754273 11793078 5420374 6100892 5957127 7207207 14837815 15374306 14746075 15303453 11864293 9092003 4857822 10790540 10844519 7931896 10449535 8800741 5205125 threose 1 106040 169358 187474 214624 419477 397146 506348 521253 83155 119672 110519 101097 169064 175298 223692 0 0 0 0 0 0 0 0 0 966338 996635 870441 654190 667062 400187 292095 362876 473072 768542 669724 910278 503829 333505 360465 325328 250483 276360 0 78074 82457 89208 766116 1392868 1454423 898838 892112 631483 506077 229116 616515 628615 202138 274072 175380 101596 L-lysine 2 9559 0 11691 17581 13963 0 21389 19841 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29923 36674 30739 36522 44809 32416 0 0 0 0 0 0 0 0 0 0 98083 115161 98628 0 0 0 0 23777 0 101305 93005 0 0 0 0 0 13933 14939 15902 0 palmitic acid 11126925 12379901 12298564 12819241 12358629 13194630 13498096 13212361 5006702 5041247 5429476 5567986 3818489 3601815 4153949 4280861 6414890 7931235 11225456 11484583 13276795 18723496 19607026 23619944 13867929 13524439 13773148 15401423 15388202 14254632 19941264 20535599 14269103 16111618 11219390 13551687 20034591 12371769 13430390 13593942 6509825 7817931 8040584 2420858 2896399 2782865 14146970 18928591 19623432 12915724 13270153 11641842 5867935 21050101 7156209 7255686 5387318 7265570 16713441 14374548 myo-inositol 1837678 1994505 1980898 2033887 2703461 2834416 2890098 2848339 1733294 1693253 1806416 1874917 2125992 1998814 2249919 2335100 298527 430284 667961 778052 1095895 1691477 1890361 2416954 3113856 3023301 3110682 2508551 2468916 2321087 1733975 1813461 1702605 1866232 1718884 1934995 2119986 1733707 1881812 1272999 2154334 2413675 2460099 1231038 1381802 1352097 1842210 2008741 2131047 2135680 2257896 2048555 4203875 2390042 4950052 4993313 3463603 4511735 4368933 2894207 heptadecanoic acid 170534 239251 237771 285230 30675 246976 275268 248254 55505 57333 61709 66507 43089 37481 40275 41467 52463 72227 132860 150569 86967 311857 58995 47934 390646 379297 64581 490323 430995 327300 600447 686651 64018 463773 228606 329664 106611 46162 61434 348500 105124 124610 131575 23855 25653 27932 359501 576502 594958 336833 64025 300090 65298 575801 94136 81863 70870 96815 423359 323599 methyl-beta-D-galactopyranoside 40125 52196 53099 59921 63415 66907 74369 71582 25814 22629 22591 23366 22831 15426 26902 29473 1488736 1951170 24266 18979 42579 52311 63451 112167 125330 109255 100666 140866 148416 118051 23241 161492 121415 168223 76658 96227 76292 69640 86552 69564 75462 95847 90446 32404 43552 27051 59980 104799 115114 89418 84252 79095 29990 18078 32984 32463 22978 37499 73935 39915 stearic acid 19227080 21807751 21925965 23234423 22368207 24553579 25297170 24682602 7768107 7964309 8452560 8885073 5563817 5466983 6319080 6505320 11241411 14020185 20047305 20474061 20758196 36340215 37318239 44739695 24459628 24045502 24323001 30223210 30221806 27538789 37785391 38829343 26379908 30020045 18687608 24484685 37755826 21903861 24301368 24891332 11091608 13973163 14130231 3014918 3856132 3741585 25912957 35864644 36904916 23887979 24285408 21139376 8938487 38551224 11367323 11502753 8366825 11686897 30256830 25595675 1-octadecene 51276 48029 550628 448710 72339 103084 31925 77218 200079 164113 175892 110994 137094 128828 191133 148032 207007 39266 429999 75206 177144 97530 133143 227432 80608 71677 80826 685506 439112 85708 104799 82638 544142 92279 204875 201730 625124 35322 83097 500006 268766 293783 65856 37786 85944 18816 26266 116142 144118 30537 280665 171161 156686 700255 220091 214138 153594 243367 489380 404759 hexadecene 160977 123891 134004 213141 98800 50589 116354 148595 57715 30063 44320 74967 46831 51366 61372 43272 46008 76784 116739 127071 128292 181117 23098 158646 100939 139732 102203 51575 164051 100723 107150 126074 263640 272873 59578 56399 203384 73827 285788 120372 70326 60251 138604 71169 46288 45370 91729 168482 158535 115521 30976 263158 66111 196396 71391 73082 53109 64596 162284 130083 D-sphingosine 3 8720 11722 17662 26472 14871 35478 43169 39389 12654 6480 13909 20160 29625 23652 30177 34308 0 0 0 11627 41721 7331 69225 8668 82909 79626 17563 35803 15275 28408 50296 56742 37085 30734 20406 29916 32066 12474 45991 19058 40946 15195 20394 9927 10439 12307 41350 74826 26846 35151 18931 43719 81186 56901 108297 95383 59821 80917 76723 69207 Sucrose 9667897 11390574 11867038 12363574 13147699 14599936 15138661 14922426 5942645 5825629 6311433 6524921 11934170 11027164 12946417 13160695 1630796 1490355 4886258 6035363 4002005 16326694 19077677 26384463 27676997 26739486 27181045 14828318 14913185 13409003 21233453 22752440 18595053 21588329 17131069 20753341 17475136 12305061 13667593 10686122 12433292 14128814 14511563 4202928 4740404 4527301 18339209 15728046 16453084 27518363 29113152 25815940 26921651 22256769 31760296 31897567 15696488 21939651 21679548 16210814 2,3-dihydroxypyridine 0 4955 5942 7226 3546 4489 5411 0 2028 1895 2241 2702 0 3060 2246 2977 0 0 1732 1701 0 0 0 2433 9857 0 10748 11498 9557 8295 9644 0 0 8933 0 0 12980 0 12650 12874 3331 2872 0 0 2766 0 0 15803 13573 0 13821 0 1439 11741 3128 0 0 3864 2697 12919 L-tyrosine 2 0 12665 0 17952 0 17476 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25557 26306 29001 31822 30572 0 0 0 0 0 0 0 9797 0 16173 0 175842 135017 0 0 0 0 0 0 42559 38864 0 0 14544 0 0 10069 16680 32323 0 1-hexadecanol 0 189151 195867 218615 153097 0 0 0 140236 121672 146661 94760 115035 86475 0 109210 148699 164840 0 18299 319890 24635 0 254407 0 0 316662 210972 0 230705 334576 0 0 266073 0 0 0 186427 0 0 0 166173 265018 83285 68511 45986 267510 0 0 0 212245 0 190298 315550 196790 206564 151767 212856 322994 202610 gluconic acid 2 0 15603 9770 12828 0 31902 11031 0 7639 7514 27327 42808 21159 14179 13220 30042 0 0 0 6581 0 0 22127 0 0 27485 0 44568 26063 27483 34113 53309 26828 48265 17405 34997 12525 12750 19894 17557 0 29779 32911 10376 16287 13659 11561 0 0 52352 63073 0 16955 0 20554 45654 13312 50966 9645 0 galactosamine 2 0 6708 0 5980 13138 12834 12610 12067 0 0 0 7446 0 54371 0 7205 0 0 0 0 0 0 12895 0 8966 18207 6796 15305 4815 0 0 7488 0 14011 4226 16394 15439 12315 15025 11139 10490 17054 8324 0 0 0 6163 22779 23037 18465 21783 15258 11734 10590 13661 17931 8081 4263 14784 11950 L-valine 2 0 0 164161 177334 174675 197255 170254 208844 0 0 0 0 0 0 0 0 0 0 18957 0 52939 94913 118592 175549 0 0 0 0 0 0 142996 155407 156887 177422 0 0 0 0 0 0 353973 341553 378757 0 0 0 0 192419 188232 256709 261225 0 131165 0 151706 0 144925 199302 0 0 L-proline 2 0 0 5271 0 7057 9891 8959 8675 4466 0 3116 0 0 16024 16223 0 0 0 0 0 0 8068 0 11501 11555 11228 8745 6058 0 0 5715 7878 5972 9626 6625 7326 3355 2179 0 2109 12287 13307 0 0 0 0 3981 7624 6310 0 4307 3171 25028 6624 21465 15100 14085 18212 10218 15856 cellobiose 2 0 0 7431 0 0 0 0 0 0 0 0 0 0 0 0 9669 0 0 0 0 0 0 0 0 7059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5289 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5,10,15,20-tetra(4-pyridyl)-21H,23H-porphine 0 0 0 5647 0 0 0 0 0 0 0 0 85087 147842 0 0 67315 0 0 131710 71289 125730 114183 0 0 0 0 0 0 223665 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104335 128780 216034 0 0 238986 0 0 293578 0 0 0 0 galactinol 2 0 0 0 188543 0 0 0 0 43489 0 9401 0 0 0 59952 4403 9652 20126 27084 6683 7845 18421 18154 5483 0 103989 138103 160292 170783 159623 0 0 49038 0 0 74107 0 0 0 69353 0 0 22029 101753 0 61748 0 0 0 0 149492 62490 15964 7038 35040 12700 13255 83487 24683 0 xylitol 0 0 0 0 9795 0 0 0 0 0 4560 0 6306 35461 13378 23464 0 34813 0 0 0 0 5986 0 8463 4244 0 30393 0 0 27492 12703 16681 18696 24447 5660 9966 44252 9274 0 0 0 9910 2934 12058 6955 2434 0 0 0 30052 0 0 0 23977 8200 0 8499 0 0 ethanolamine 0 0 0 0 0 166139 0 0 87340 0 0 0 117730 0 0 0 0 0 0 0 0 0 0 0 122229 131970 136346 120929 148079 152151 109203 0 136443 121729 0 0 0 0 124718 0 235980 164774 185304 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 neohesperidin 0 0 0 0 0 0 12369 13342 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12024 28187 32025 27665 23885 0 0 11618 20292 0 18040 36210 10824 0 16102 0 17365 0 19751 21617 0 3196 0 8101 0 13092 22257 0 0 0 0 0 0 4522 0 0 0 0 Beta- alanine 1 0 0 0 0 0 0 0 0 2324 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34045 27764 28124 7142 0 9282 9451 9041 3950 0 4642 0 0 9998 9954 0 0 0 0 0 0 0 0 7857 5632 6827 14366 0 0 11508 0 2562 4456 5304 7448 8540 lactose 1 0 0 0 0 0 0 0 0 0 0 5982 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4459 0 0 0 0 maleic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26234 30654 0 0 0 0 0 61317 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37323 0 0 0 0 0 0 0 0 0 436069 0 0 0 0 1006126 900607 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention index Retention time CAS m/z 2-hydroxybutyric acid 1263.9 6.4427 565-70-8 131 4-hydroxypyridine 1272.8 6.5434 626-64-2 152 pyruvic acid 1300.4 6.8524 127-17-3 174 L-(+) lactic acid 1304.9 6.9031 79-33-4 147 4-isopropylbenzoic acid 1309.3 6.9525 536-66-3 221 hexanoic acid 1320.3 7.0763 142-62-1 173 2-ketobutyric acid 1357.3 7.4904 600-18-0 188 L-alanine 1 1358.3 7.5017 56-41-7 116 DL-3-aminoisobutyric acid 1 1382 7.7682 10569-71-9 102 oxalic acid 1392.9 7.8908 144-62-7 147 acetoacetate 2 1395.9 7.9239 141-97-9 73 gentisic acid 1398 7.9471 490-79-9 355 lactamide 1 1401.7 7.989 2043-43-8 232 benzyl alcohol 1425.4 8.2548 100-51-6 165 DL-isoleucine 1 1455.1 8.5882 443-79-8 86 tetracosane 1482.1 8.8916 646-31-1 69 L-valine 2 1501.2 9.1049 72-18-4 144 acetol 1 1508.2 9.1838 116-09-6 219 urea 1536.1 9.4971 57-13-6 147 L-serine 1 1553.1 9.6879 56-45-1 132 ethanolamine 1565 9.8218 141-43-5 174 glycerol 1572.7 9.9081 56-81-5 147 phosphoric acid 1573.4 9.915 7664-38-2 299 L-threonine 1 1598.6 10.1984 72-19-5 73 L-proline 2 1604.5 10.2647 147-85-3 142 maleic acid 1609.4 10.3197 110-16-7 147 glycine 1614.8 10.3804 56-40-6 174 succinic acid 1622.5 10.4661 29915-38-6 147 glyceric acid 1641.3 10.6775 473-81-4 73 5,10,15,20-tetra(4-pyridyl)-21H,23H-porphine 1645.9 10.7288 16834-13-2 184 fumaric acid 1665.7 10.9515 17013-01-3 245 pelargonic acid (nonanoic acid) 1680.2 11.1141 112-05-0 215 2,3-dihydroxypyridine 1706.1 11.4025 16867-04-2 240 aspartic acid 1 1754.9 11.9304 56-84-8 73 Beta- alanine 1 1761 11.9955 107-95-9 248 capric acid 1796.6 12.3808 334-48-5 229 eicosane 1799.6 12.4134 112-95-8 71 D-malic acid 1830.4 12.7305 617-48-1 73 pipecolic acid 1 1846.7 12.8981 535-75-1 84 D-threitol 1855.3 12.9863 6968-16-7 205 salicylic acid 1858.9 13.0232 69-72-7 267 L-glutamic acid 3 (dehydrated) 1872.1 13.1596 56-86-0 156 acetylisatin 5 1897 13.4148 574-17-4 263 threonic acid 1916.9 13.6125 7306-96-9 292 lauric acid 2034 14.7416 143-07-7 257 5-hydroxy-L-tryptophan 1 2053.2 14.918 0-00-0 290 arabinose 2060.8 14.9874 10323-20-3 73 xylitol 2088.1 15.2383 87-99-0 75 ribitol 2120.8 15.5385 488-81-3 73 heptacosane 2151.4 15.82 593-49-7 71 1-octadecene 2192.8 16.1997 112-88-9 69 D-sphingosine 3 2218.4 16.4218 123-78-4 204 hexadecene 2226.4 16.4893 629-73-2 71 citric acid 2232.1 16.5369 5949-29-1 73 myristic acid 2274.1 16.8922 544-63-8 285 fructose 1 2298.2 17.0954 57-48-7 73 D-glucose 1 2329.1 17.3563 59-23-4 73 L-lysine 2 2361.5 17.6303 56-87-1 174 L-tyrosine 2 2380.7 17.7923 60-18-4 218 1-hexadecanol 2392.7 17.893 36653-82-4 299 palmitic acid 2513.2 18.8538 64519-82-0 313 myo-inositol 2566.5 19.2767 87-89-8 73 galactosamine 2 2613.3 19.6489 1772-03-8 319 heptadecanoic acid 2629.2 19.7746 506-12-7 117 methyl-beta-D-galactopyranoside 2663.5 20.0473 1824-94-8 204 stearic acid 2740.8 20.661 57-11-4 341 DL-dihydrosphingosine 3 2999.7 22.7165 13552-09-5 204 neohesperidin 3008.7 22.7884 13241-33-3 73 Sucrose 3140 23.8305 111-11-5 361 lactose 1 3189.8 24.2259 63-42-3 204 galactinol 2 3492.6 26.6304 3687-64-7 204 thioglycolic acid 2639.5 19.8565 68-11-1 221 acetohydroxamic acid 7.6699 1373.3 546-88-3 311 hypotaurine 9.6254 1547.5 300-84-5 188 alpha ketoglutaric acid 13.7814 1934.1 328-50-7 73 dehydroascorbic acid 1 16.842 2268.2 490-83-5 73 threose 1 17.5232 2348.9 95-43-2 205 cellobiose 2 24.5841 3234.9 528-50-7 205 gluconic acid 2 18.3621 2451.3 526-95-4 292 METABOLITES_END #END