#METABOLOMICS WORKBENCH mdm_20250119_095637 DATATRACK_ID:5542 STUDY_ID:ST003679 ANALYSIS_ID:AN006040 PROJECT_ID:PR002283 VERSION 1 CREATED_ON 01-23-2025 #PROJECT PR:PROJECT_TITLE Ketogenic diet suppresses colorectal cancer through the gut microbiome long PR:PROJECT_TITLE chain fatty acid stearate PR:PROJECT_SUMMARY Our manuscript entitled âKetogenic diet suppresses colorectal cancer through PR:PROJECT_SUMMARY the gut microbiome long chain fatty acid stearateâ describes a reduced colonic PR:PROJECT_SUMMARY tumor burden upon ketogenic diet (KD) consumption in a CRC mouse model with a PR:PROJECT_SUMMARY humanized microbiome. Importantly, we demonstrate a causal relationship through PR:PROJECT_SUMMARY microbiome transplantation into germ-free mice, whereby alterations in the gut PR:PROJECT_SUMMARY microbiota were maintained in the absence of continued selective pressure from PR:PROJECT_SUMMARY the KD. Specifically, we identify a shift toward bacterial species that produce PR:PROJECT_SUMMARY stearic acid in ketogenic conditions, whereas consumers were depleted, resulting PR:PROJECT_SUMMARY in elevated levels of free stearate in the gut lumen. This microbial product PR:PROJECT_SUMMARY demonstrates tumor-suppressing properties by inducing apoptosis in cancer cells PR:PROJECT_SUMMARY and decreasing colonic Th17 immune cell populations. As part of this study, we PR:PROJECT_SUMMARY used different metabolomics workflows to study metabolites in mouse fecal and PR:PROJECT_SUMMARY plasma samples as well as the used rodent diet. PR:INSTITUTE University of Luxembourg PR:LAST_NAME Letellier PR:FIRST_NAME Elisabeth PR:ADDRESS 6, avenue du Swing, Belval, Esch, 4367, Luxembourg PR:EMAIL madita.brauer@uni.lu PR:PHONE (+352) 46 66 44 6954 PR:DOI http://dx.doi.org/10.21228/M8HZ6G #STUDY ST:STUDY_TITLE Ketogenic diet suppresses colorectal cancer through the gut microbiome long ST:STUDY_TITLE chain fatty acid stearate - untargeted LCMS data from SPF experiment ST:STUDY_SUMMARY Mouse fecal pellets from an AOM/DSS CRC mouse experiment performed with specific ST:STUDY_SUMMARY pathogen-free mice were analyzed by a LC-MS approach to characterize the fecal ST:STUDY_SUMMARY metabolome of mice from different treatment groups. Metabolites were extracted ST:STUDY_SUMMARY from mouse fecal samples as described in the method file. Resulting samples were ST:STUDY_SUMMARY used for a LC-MS untargeted metabolomics screen using a Vanquish UHPLC ST:STUDY_SUMMARY (ThermoFisher Scientific), coupled to a Q Exactive HF mass spectrometer ST:STUDY_SUMMARY (ThermoFisher Scientific). ST:INSTITUTE University of Luxembourg ST:LAST_NAME Letellier ST:FIRST_NAME Elisabeth ST:ADDRESS 6, avenue du Swing ST:EMAIL elisabeth.letellier@uni.lu ST:PHONE (+352) 46 66 44 6954 ST:SUBMIT_DATE 2025-01-19 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS 11 KD_11 Sample source:mouse feces | Condition:KD RAW_FILE_NAME(raw_file_name)=MT003_LC_GlasgowMA_Mouse_feces_KD_11_1.mzML SUBJECT_SAMPLE_FACTORS 12 KD_12 Sample source:mouse feces | Condition:KD RAW_FILE_NAME(raw_file_name)=MT003_LC_GlasgowMA_Mouse_feces_KD_12_1.mzML SUBJECT_SAMPLE_FACTORS 13 KD_13 Sample source:mouse feces | Condition:KD RAW_FILE_NAME(raw_file_name)=MT003_LC_GlasgowMA_Mouse_feces_KD_13_1.mzML SUBJECT_SAMPLE_FACTORS 21 KD_21 Sample source:mouse feces | Condition:KD RAW_FILE_NAME(raw_file_name)=MT003_LC_GlasgowMA_Mouse_feces_KD_21_1.mzML SUBJECT_SAMPLE_FACTORS 22 KD_22 Sample source:mouse feces | Condition:KD RAW_FILE_NAME(raw_file_name)=MT003_LC_GlasgowMA_Mouse_feces_KD_22_1.mzML SUBJECT_SAMPLE_FACTORS 23 KD_23 Sample source:mouse feces | Condition:KD RAW_FILE_NAME(raw_file_name)=MT003_LC_GlasgowMA_Mouse_feces_KD_23_1.mzML SUBJECT_SAMPLE_FACTORS 24 KD_24 Sample source:mouse feces | Condition:KD RAW_FILE_NAME(raw_file_name)=MT003_LC_GlasgowMA_Mouse_feces_KD_24_1.mzML SUBJECT_SAMPLE_FACTORS 25 KD_25 Sample source:mouse feces | Condition:KD RAW_FILE_NAME(raw_file_name)=MT003_LC_GlasgowMA_Mouse_feces_KD_25_1.mzML SUBJECT_SAMPLE_FACTORS 1 SD_1 Sample source:mouse feces | Condition:SD RAW_FILE_NAME(raw_file_name)=MT003_LC_GlasgowMA_Mouse_feces_SD_1_1.mzML SUBJECT_SAMPLE_FACTORS 16 SD_16 Sample source:mouse feces | Condition:SD RAW_FILE_NAME(raw_file_name)=MT003_LC_GlasgowMA_Mouse_feces_SD_16_1.mzML SUBJECT_SAMPLE_FACTORS 17 SD_17 Sample source:mouse feces | Condition:SD RAW_FILE_NAME(raw_file_name)=MT003_LC_GlasgowMA_Mouse_feces_SD_17_1.mzML SUBJECT_SAMPLE_FACTORS 18 SD_18 Sample source:mouse feces | Condition:SD RAW_FILE_NAME(raw_file_name)=MT003_LC_GlasgowMA_Mouse_feces_SD_18_1.mzML SUBJECT_SAMPLE_FACTORS 19 SD_19 Sample source:mouse feces | Condition:SD RAW_FILE_NAME(raw_file_name)=MT003_LC_GlasgowMA_Mouse_feces_SD_19_1.mzML SUBJECT_SAMPLE_FACTORS 2 SD_2 Sample source:mouse feces | Condition:SD RAW_FILE_NAME(raw_file_name)=MT003_LC_GlasgowMA_Mouse_feces_SD_2_1.mzML SUBJECT_SAMPLE_FACTORS 20 SD_20 Sample source:mouse feces | Condition:SD RAW_FILE_NAME(raw_file_name)=MT003_LC_GlasgowMA_Mouse_feces_SD_20_1.mzML SUBJECT_SAMPLE_FACTORS 3 SD_3 Sample source:mouse feces | Condition:SD RAW_FILE_NAME(raw_file_name)=MT003_LC_GlasgowMA_Mouse_feces_SD_3_1.mzML SUBJECT_SAMPLE_FACTORS 4 SD_4 Sample source:mouse feces | Condition:SD RAW_FILE_NAME(raw_file_name)=MT003_LC_GlasgowMA_Mouse_feces_SD_4_1.mzML #COLLECTION CO:COLLECTION_SUMMARY Mice were subjected to AOM/DSS treatment and received either a ketogenic diet CO:COLLECTION_SUMMARY (KD) or a standard diet (SD) as described in Tsenkova et al. (2025). Throughout CO:COLLECTION_SUMMARY the experiment, feces samples were collected and flesh frozen in liquid nitrogen CO:COLLECTION_SUMMARY and kept at -80â until metabolite extraction. CO:SAMPLE_TYPE Feces CO:STORAGE_CONDITIONS -80â #TREATMENT TR:TREATMENT_SUMMARY Mice were subjected to AOM/DSS treatment and received either a ketogenic diet TR:TREATMENT_SUMMARY (KD) or a standard diet (SD) as described in Tsenkova et al. (2025). Briely, TR:TREATMENT_SUMMARY mice were administered a single intraperitoneal injection of sterile-filtered TR:TREATMENT_SUMMARY AOM (10mg/kg mouse body weight). SPF mice were administered a sterile-filtered TR:TREATMENT_SUMMARY antibiotic mix (vancomycin hydrochloride (Sigma-Aldrich, 500mg/L), ampicillin TR:TREATMENT_SUMMARY (Sigma-Aldrich, 1g/L), neomycin (Sigma-Aldrich, 1g/L) and metronidazole TR:TREATMENT_SUMMARY (Sigma-Aldrich, 1g/L)) via their drinking water for one week prior to AOM TR:TREATMENT_SUMMARY injection. Microbiomes were replaced with donor microbiomes via oral gavage. TR:TREATMENT_SUMMARY Mice were administered a total of three cycles of DSS, with a two-week-long TR:TREATMENT_SUMMARY recovery period between each cycle. DSS was refreshed mid-cycle. Half of the TR:TREATMENT_SUMMARY mice were randomly allocated to each dietary condition at the end of the last TR:TREATMENT_SUMMARY cycle of DSS. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Mouse fecal pellets were placed in 0.5mL Precellys® tubes (VWR) containing five SP:SAMPLEPREP_SUMMARY ceramic beads each and MilliQ® water was added to each sample at a 1:16 dry SP:SAMPLEPREP_SUMMARY weight to water ratio. The samples were homogenized at 6000 rpm, for two SP:SAMPLEPREP_SUMMARY 30-second-long cycles at 4°C, in a Precellys®24 Homogenizer (Bertin Corp.). SP:SAMPLEPREP_SUMMARY Samples were then incubated at 4°C for ten minutes, then centrifuged at maximum SP:SAMPLEPREP_SUMMARY speed for 10 minutes at 4°C. Samples were maintained on ice and in the dark. SP:SAMPLEPREP_SUMMARY The supernatant was used for further downstream processing. An ISM was prepared SP:SAMPLEPREP_SUMMARY (2μg/mL of ribitol, pentanedioic-d6 acid and d-mannose and 10μg/mL SP:SAMPLEPREP_SUMMARY tridecanoic-d25 acid, 6-chloropurine riboside, 4-chloro-DL-phenylalanine, SP:SAMPLEPREP_SUMMARY Nε-trifluoroacetyl-L-lysine and thionicotinamide adenine dinucleotide SP:SAMPLEPREP_SUMMARY (Sigma-Aldrich) in MilliQ® water). 40 μL of the ISM was added to 100μL of the SP:SAMPLEPREP_SUMMARY fecal supernatant fluid. 80 μL of this mixture was added to 320μL of methanol, SP:SAMPLEPREP_SUMMARY vortexed thoroughly, incubated for five minutes at 4°C at maximum speed in an SP:SAMPLEPREP_SUMMARY Eppendorf ThermoMixer, and then centrifugated for five minutes at 4°C at SP:SAMPLEPREP_SUMMARY maximum speed. 350 μL of supernatant were added to 280μL of chloroform. 180μL SP:SAMPLEPREP_SUMMARY of MilliQ® water were added, the samples were vortexed thoroughly, incubated SP:SAMPLEPREP_SUMMARY for ten minutes at 4°C at maximum speed in an ThermoMixer (Eppendorf), then SP:SAMPLEPREP_SUMMARY centrifugated for five minutes at 4°C at maximum speed. The extract was then SP:SAMPLEPREP_SUMMARY split â 200 μL of the upper (polar) phase were aliquoted into a GC vial with SP:SAMPLEPREP_SUMMARY a micro-insert and the rest of the upper (polar) phase was filtered through a SP:SAMPLEPREP_SUMMARY PHENEX-RC syringe filter (Phenomenex), and 200 μL were retained in Eppendorf SP:SAMPLEPREP_SUMMARY tubes for further processing. Then, the temperature of the SpeedVac® was SP:SAMPLEPREP_SUMMARY increased to 25°C for 25 minutes to avoid water condensation on the surface of SP:SAMPLEPREP_SUMMARY the glass vial. Samples were protected from light exposure and stored at -80°C. SP:SAMPLEPREP_SUMMARY Samples for LC-MS analysis (polar) were reconstituted in 80 μL 50% ACN in SP:SAMPLEPREP_SUMMARY water, transferred into LC vials for LC-MS analysis and analyzed on a Vanquish SP:SAMPLEPREP_SUMMARY UHPLC (ThermoFisher Scientific), coupled to a Q Exactive HF mass spectrometer SP:SAMPLEPREP_SUMMARY (ThermoFisher Scientific). #CHROMATOGRAPHY CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME SeQuant ZIC- pHILIC (150 x 2.1 mm, 5 μm) CH:COLUMN_TEMPERATURE 50°C CH:FLOW_GRADIENT 90 % B for 1.5 min, followed by a decrease to 20% B within 15 min, then 20% B CH:FLOW_GRADIENT for 2 min, increase to 90% B within 2 min, then 90% B for 13 min CH:FLOW_RATE 200 µL/mL CH:SOLVENT_A 100% Water; 20mM Ammonium acetate CH:SOLVENT_B 90% Acetonitrile/10% Water; 0.1% Formic acid; 20 mM Ammonium acetate CH:CHROMATOGRAPHY_TYPE HILIC #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive HF-X Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:MS_COMMENTS Resolution - 120,000, m/z range - 60-900, AGC target - 1e6, maximum injection MS:MS_COMMENTS time â 70 ms. ddMS2 was applied using the following settings: Resolution - MS:MS_COMMENTS 30,000, AGC target - 5e5, maximum injection time â 70, topN - 5, Normalized MS:MS_COMMENTS collision energy â 20. Samples were acquired in positive and negative MS:MS_COMMENTS ionization mode simultaneously (polarity switching). MS:ION_MODE UNSPECIFIED #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS normalized area MS_METABOLITE_DATA_START Samples KD_11 KD_12 KD_13 KD_21 KD_22 KD_23 KD_24 KD_25 SD_1 SD_16 SD_17 SD_18 SD_19 SD_2 SD_20 SD_3 SD_4 Factors Sample source:mouse feces | Condition:KD Sample source:mouse feces | Condition:KD Sample source:mouse feces | Condition:KD Sample source:mouse feces | Condition:KD Sample source:mouse feces | Condition:KD Sample source:mouse feces | Condition:KD Sample source:mouse feces | Condition:KD Sample source:mouse feces | Condition:KD Sample source:mouse feces | Condition:SD Sample source:mouse feces | Condition:SD Sample source:mouse feces | Condition:SD Sample source:mouse feces | Condition:SD Sample source:mouse feces | Condition:SD Sample source:mouse feces | Condition:SD Sample source:mouse feces | Condition:SD Sample source:mouse feces | Condition:SD Sample source:mouse feces | Condition:SD 2-Hydroxybutyric acid 0.0018 0.0020 0.0038 0.0033 0.0016 0.0016 0.0026 0.0010 0.0056 0.0054 0.0026 0.0237 0.0062 0.0147 0.0023 0.0040 0.0021 2-Hydroxyglutarate 0.0397 0.0194 0.0687 0.0505 0.0742 0.0719 0.0613 0.0486 0.2018 0.1643 0.1680 0.1429 0.4121 0.0611 0.1172 0.0490 0.0351 2-Picolinic acid 0.3573 0.3156 0.3391 0.4381 0.8253 0.6508 0.5634 0.4472 1.4792 0.7304 2.1599 0.5982 1.1460 0.5307 2.8602 1.1241 1.1525 3-(4-Hydroxyphenyl)propionic acid 0.0019 0.0051 0.0166 0.0029 0.0020 0.0018 0.0053 0.1131 0.4516 0.0271 0.4489 0.2566 0.3414 0.0142 0.3273 0.1262 4-Hydroxy-2-oxoglutaric acid 0.0002 0.0002 0.0013 0.0004 0.0008 0.0004 0.0007 0.0001 0.0004 0.0017 0.0005 0.0008 0.0008 0.0003 0.0019 0.0007 0.0002 4-Hydroxyproline 0.0018 0.0020 0.0021 0.0039 0.0021 0.0023 0.0090 0.0818 0.1722 0.0783 0.0941 0.0612 0.0621 0.0633 0.0835 0.0454 5-Hydroxyindole-3-acetic acid 0.0009 0.0012 0.0019 0.0008 0.0011 0.0008 0.0018 0.0005 0.0030 0.0028 0.0020 0.0020 0.0044 0.0022 0.0017 0.0025 0.0022 Aconitate 0.0009 0.0004 0.0009 0.0021 0.0005 0.0008 0.0063 0.0811 0.0008 0.0005 0.0005 0.0840 0.0006 0.0048 0.0009 0.0005 Adenine (A) 2.2239 0.9072 1.0872 2.1050 0.6653 0.5623 0.7478 1.0155 0.7187 2.1157 1.2528 1.2676 1.9386 0.7616 1.2665 0.9752 1.2669 Adenosine 0.0891 0.1913 0.0919 0.2446 0.0964 0.0877 0.1737 0.3100 0.1311 0.1361 0.1586 0.1293 0.1981 0.1221 0.0979 0.1429 0.1777 a-Ketobutyrate 0.0138 0.0058 0.0085 0.0079 0.0391 0.0368 0.0306 0.0175 0.0376 0.0086 0.0277 0.0134 0.0147 0.0024 0.0437 0.0049 0.0052 a-Ketoglutarate 0.0380 0.0166 0.0230 0.0217 0.1103 0.0984 0.0861 0.0465 0.0929 0.0196 0.0693 0.0311 0.0296 0.0042 0.1119 0.0072 0.0138 Alanine 0.2604 0.1313 0.2094 0.2048 0.0671 0.1733 0.1655 0.0938 0.2529 0.1423 0.1782 0.2211 0.2376 0.2190 0.2574 0.1905 0.1315 AMP 0.0109 0.0007 0.0314 0.0218 0.0067 0.0100 0.0281 0.0036 0.0015 0.0053 0.0033 Arginine 0.0774 0.0360 0.0450 0.1076 0.0202 0.0693 0.0574 0.0550 0.1470 0.0400 0.1215 0.1616 0.3805 0.2520 0.0856 0.0246 0.0209 Asparagine 0.0272 0.0015 0.0205 0.0201 0.0054 0.0256 0.0183 0.0137 0.0012 0.0011 0.0007 0.0013 0.0003 0.0011 0.0009 0.0006 Aspartate 0.2148 0.0696 0.1462 0.2214 0.1204 0.1664 0.1940 0.1366 0.2201 0.2239 0.1732 0.0717 0.3161 0.0782 0.3112 0.2195 0.1974 Betaine 0.1483 0.1224 0.1739 0.4004 0.0879 0.1996 0.8233 0.0739 1.6177 1.7410 0.3441 2.9933 3.0565 1.4881 0.7374 1.3942 0.5529 Citramalic acid 0.0025 0.0022 0.0041 0.0034 0.0038 0.0083 0.0029 0.0309 0.0105 0.0094 0.0075 0.0527 0.0135 0.0117 0.0575 0.0073 Citrate 0.1409 0.0536 0.0177 0.0649 0.0415 0.0429 0.0959 0.0281 2.0503 0.0272 0.0770 0.0467 1.5143 0.2743 0.3017 0.2803 0.1581 Creatine 0.0603 0.0374 0.0220 0.4226 0.0270 0.4778 0.4272 0.0242 3.4799 0.0884 0.0739 0.1591 5.1552 0.2066 0.7005 0.0576 0.0733 Creatinine 0.0051 0.0043 0.0181 0.6689 0.0627 0.0692 2.5218 0.0100 3.3104 0.0274 0.0143 0.0717 4.8406 0.0533 0.7164 0.0163 0.0321 Cystine 0.0031 0.0026 0.0014 0.0140 0.0231 0.0693 0.0487 0.0010 0.0002 Cytidine 0.1258 0.1128 0.1107 0.1124 0.0848 0.1073 0.0953 0.0883 0.0996 0.0402 0.0804 0.0358 0.0459 0.0804 0.0460 0.0552 0.0805 Cytosine (C) 0.1073 0.0581 0.0801 0.0384 0.0737 0.0766 0.0473 0.0457 0.0215 0.0582 0.0553 0.0502 0.0675 0.0279 0.0961 0.0072 0.0698 Fumarate 0.0127 0.0287 0.0113 0.0100 0.0078 0.0081 0.0051 0.0052 0.0273 0.0488 0.0489 0.0183 0.0262 0.0202 0.0676 0.0458 0.0496 GABA 0.0641 0.0350 0.0695 0.0529 0.0649 0.0785 0.0667 0.0463 0.0623 0.0483 0.1047 0.0278 0.0489 0.0228 0.1746 0.0384 0.0425 Glutamate 1.2481 0.6659 1.0477 0.7499 1.1266 1.3128 1.1052 0.8227 1.0621 0.7551 1.4860 0.3897 0.7566 0.3951 2.5369 0.7508 0.8046 Glutamine 0.4277 0.1721 0.3191 0.2212 0.1000 0.1610 0.2227 0.1233 0.2664 0.2085 0.2418 0.2233 0.3611 0.1789 0.2731 0.2213 0.1091 GMP 0.0017 0.0086 0.0012 0.0013 0.0004 0.0042 0.0001 0.0004 0.0007 0.0005 Guanine (G) 0.0389 0.0213 0.0502 0.0570 0.0348 0.0363 0.0484 0.0321 0.3367 0.1107 0.1360 0.0566 0.1792 0.0636 0.0539 0.1159 0.1109 Guanosine 0.0154 0.0186 0.0208 0.0354 0.0110 0.0148 0.0224 0.0113 0.0755 0.0070 0.0274 0.0086 0.0241 0.0159 0.0148 0.0207 0.0169 Hexose-monophosphate_RT13.01 0.0002 0.0012 0.0050 0.0032 0.0001 0.0029 0.0003 0.0019 0.0029 0.0022 0.0003 0.0033 0.0004 0.0005 Hexose-monophosphate_RT13.69 0.0001 0.0006 0.0016 0.0091 0.0058 0.0003 0.0027 0.0005 0.0032 0.0094 0.0046 0.0011 0.0015 0.0006 0.0005 Hexose_RT5.6 0.0075 0.0074 0.0051 0.0176 0.0038 0.0111 0.0204 0.0033 0.1136 1.0665 0.1135 0.5467 0.9320 0.1640 0.0393 0.4624 0.0333 Hexose_RT7.4 0.0020 0.0018 0.0022 0.0033 0.0043 0.0073 0.0036 0.0045 0.0257 0.1868 0.0108 0.3118 0.1615 0.0359 0.0056 0.0235 0.0024 Hexose_RT8.3 0.0020 0.0019 0.0043 0.0029 0.0071 0.0095 0.0080 0.0052 0.0243 0.0045 0.0020 0.0152 0.0167 0.0444 0.0040 0.0312 0.0022 Hexose_RT8.7 0.0353 0.0277 0.0361 0.0273 0.0613 0.0693 0.0456 0.0436 0.0262 0.0294 0.0312 0.0100 0.0182 0.0198 0.0745 0.0248 0.0395 Histidine 0.3496 0.1529 0.1811 0.2133 0.0601 0.1258 0.1445 0.1106 0.1815 0.1971 0.2397 0.3649 0.2252 0.2432 0.2541 0.1479 0.1711 Indole 0.0026 0.0045 0.0022 0.0033 0.0037 0.0023 0.0033 0.0021 0.0021 Indole-3-acetic acid 0.0004 0.0025 0.0012 0.0015 0.0011 0.0009 0.0008 0.0006 0.0008 0.0036 0.0020 0.0021 0.0024 0.0015 0.0019 0.0009 0.0005 Indole-3-carboxaldehyde 0.0031 0.0046 0.0019 0.0027 0.0018 0.0013 0.0024 Indole-3-carboxylic acid 0.0006 0.0021 0.0015 0.0003 0.0004 0.0001 0.0053 0.0012 0.0003 0.0013 0.0013 Indole-3-ethanol 0.0029 0.0073 Indole-3-glyoxylic acid 0.0008 0.0004 0.0004 0.0007 0.0491 0.0812 0.0469 0.0480 0.0546 0.0417 0.0713 0.0451 0.0480 Indole-3-lactic acid 0.0040 0.0018 0.0006 0.0013 0.0252 0.0005 0.0907 0.0115 0.0221 0.0004 0.0023 0.0004 Indole-3-propionic acid 0.0018 0.0012 0.0033 0.0096 0.0052 0.0056 0.0085 0.0046 0.0018 0.0014 0.0010 Isoleucine 0.3809 0.1881 0.4082 0.4038 0.0787 0.2540 0.2897 0.1528 0.2258 0.0820 0.2184 0.1058 0.3480 0.1351 0.3292 0.2379 0.1365 Kynurenic acid 0.0067 0.0123 0.0204 0.0095 0.0121 0.0098 0.0195 0.0064 0.0154 0.0305 0.0106 0.0171 0.0380 0.0104 0.0083 0.0081 0.0150 Lactate 0.0467 0.0243 0.1204 0.2436 0.0458 0.0476 0.0475 0.0333 0.1230 0.2642 0.0419 4.6899 0.0747 2.0035 0.1226 0.0816 0.0565 Leucine 0.6536 0.2232 0.5428 0.5523 0.1151 0.2933 0.3766 0.2107 0.3054 0.7231 0.2915 1.8840 0.3883 0.3723 0.4087 0.2567 0.1575 Lysine 0.0731 0.0281 0.0664 0.0563 0.0430 0.0696 0.0509 0.0519 0.0396 0.0354 0.0831 0.0446 0.0753 0.0497 0.1514 0.0323 0.0351 Malate 0.0968 0.2475 0.0717 0.1368 0.1068 0.1057 0.0750 0.0686 0.2893 0.5734 0.5304 0.2322 0.2805 0.2476 0.7197 0.5320 0.5311 Methionine 0.5488 0.1986 0.3842 0.3697 0.1258 0.3421 0.3013 0.2041 0.3113 0.1404 0.3277 0.2122 0.4115 0.1780 0.4708 0.2308 0.1994 Methylcitrate 0.0006 0.0009 0.0013 0.0018 0.0018 0.0026 0.0011 0.0035 0.0018 0.0033 0.0070 0.0047 0.0030 0.0068 0.0033 0.0019 N-Acetyl-5-hydroxytryptamine 0.0028 0.0017 0.0023 0.0008 0.0018 0.0009 0.0020 0.0020 0.0026 N-acetylaspartate 0.0233 0.0051 0.0119 0.0905 0.0830 0.0879 0.0976 0.0661 0.0878 0.1542 0.0768 0.1662 0.0937 0.1063 0.0946 0.0965 0.0706 Ornithine 0.0162 0.0084 0.0149 0.0376 0.0170 0.0233 0.0212 0.0130 0.0095 0.0375 0.0147 0.0386 0.0163 0.0117 0.0393 0.0042 0.0081 Pentose-monophosphate_RT12.27 0.0003 0.0026 0.0074 0.0114 0.0003 0.0096 0.0004 0.0005 0.0003 0.0046 0.0001 0.0005 Pentose-monophosphate_RT12.65 0.0048 0.0056 0.0065 0.0008 0.0163 0.0020 0.0031 0.0013 0.0023 0.0005 0.0094 0.0026 0.0048 Pentose-monophosphate_RT12.84 0.0003 0.0010 0.0078 0.0048 0.0069 0.0011 0.0102 0.0011 0.0031 0.0012 0.0019 0.0005 0.0102 0.0020 0.0047 Pentose_RT3.9 0.0019 0.0043 0.0048 0.0115 0.0019 0.0053 0.0188 0.0015 0.0020 0.0039 Pentose_RT5.9 0.0021 0.0034 0.0126 0.0185 0.0312 0.0049 Pentose_RT7.7 0.0019 0.0072 Phenylalanine 0.5150 0.2016 0.3796 0.3668 0.0669 0.2254 0.2392 0.1543 0.2069 0.1215 0.2720 0.2975 0.3751 0.3243 0.2799 0.1895 0.1427 Proline 1.2567 1.1507 1.3154 1.9422 0.6808 1.2657 0.9342 0.5155 2.2487 2.3427 2.2295 1.2101 1.7743 2.8631 2.1030 2.0797 1.9222 Pyruvate 0.0022 0.0007 0.0023 0.0029 0.0049 0.0059 0.0051 0.0025 0.0027 0.0066 0.0031 0.0594 0.0045 0.0010 0.0069 0.0010 0.0011 Quinaldic acid 0.0006 0.0009 0.0009 0.0009 0.0046 0.0049 0.0058 0.0033 0.0057 0.0038 0.0025 0.0033 0.0045 Sarcosine 0.0164 0.0060 0.0102 0.1080 0.0117 0.0387 0.0524 0.0144 0.1143 0.0815 0.0301 0.1914 0.1764 0.1284 0.0413 0.0134 0.0324 Serine 0.0421 0.0226 0.0349 0.0242 0.0084 0.0159 0.0150 0.0105 0.0329 0.0222 0.0203 0.0183 0.0322 0.0196 0.0237 0.0294 0.0153 Succinate 0.0058 0.0081 0.0039 0.1061 0.0067 0.0074 0.0066 0.0055 0.1255 0.1955 0.0827 0.6135 0.1242 0.3251 0.0772 0.1178 0.0753 Threonine 0.1711 0.0906 0.1513 0.0912 0.0401 0.1054 0.0951 0.0585 0.1714 0.0764 0.1243 0.0960 0.1242 0.0873 0.1665 0.1123 0.0863 Thymine (T) 0.0119 0.0079 0.0201 0.0203 0.0122 0.0150 0.0086 0.0088 0.0246 0.0169 0.0305 0.0134 0.0207 0.0153 0.0444 0.0229 0.0208 TMP 0.0059 0.0049 0.0036 0.0028 0.0008 0.0033 0.0221 0.0043 0.0392 0.0105 0.0131 0.0093 0.0121 0.0042 0.0116 0.0224 0.0229 Tryptophan 0.0846 0.0348 0.0608 0.1419 0.0114 0.0371 0.0397 0.0235 0.0414 0.0541 0.0493 0.0613 0.0639 0.0629 0.0422 0.0462 0.0356 Tyrosine 0.4206 0.2052 0.3405 0.3568 0.0806 0.2234 0.2250 0.1433 0.2055 0.1156 0.2301 0.2209 0.3226 0.3286 0.2820 0.1628 0.1560 UMP 0.0001 0.0003 0.0004 0.0007 0.0000 0.0001 0.0078 0.0003 0.0157 0.0129 0.0044 0.0075 0.0158 0.0008 0.0008 0.0032 0.0014 Uracil (U) 0.0972 0.0484 0.1497 0.0618 0.0510 0.0680 0.0451 0.0304 0.1032 0.0326 0.0928 0.0194 0.0519 0.0297 0.1515 0.0654 0.0677 Uridine 0.0074 0.0087 0.0078 0.0179 0.0071 0.0106 0.0127 0.0093 0.0541 0.0208 0.0329 0.0120 0.0339 0.0274 0.0215 0.0263 0.0193 Valine 0.4774 0.1716 0.4613 0.6308 0.0843 0.2449 0.3143 0.1717 0.2313 0.1653 0.2291 0.2207 0.3414 0.1882 0.3228 0.1760 0.1200 Xanthurenic acid 0.0024 0.0119 0.0051 0.0347 0.0109 0.0137 0.0437 0.0184 0.0566 0.0125 0.0044 0.0059 0.0643 0.0144 0.0133 0.0049 0.0112 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 2-Hydroxybutyric acid 2-Hydroxyglutarate 2-Picolinic acid 3-(4-Hydroxyphenyl)propionic acid 4-Hydroxy-2-oxoglutaric acid 4-Hydroxyproline 5-Hydroxyindole-3-acetic acid Aconitate Adenine (A) Adenosine a-Ketobutyrate a-Ketoglutarate Alanine AMP Arginine Asparagine Aspartate Betaine Citramalic acid Citrate Creatine Creatinine Cystine Cytidine Cytosine (C) Fumarate GABA Glutamate Glutamine GMP Guanine (G) Guanosine Hexose-monophosphate_RT13.01 Hexose-monophosphate_RT13.69 Hexose_RT5.6 Hexose_RT7.4 Hexose_RT8.3 Hexose_RT8.7 Histidine Indole Indole-3-acetic acid Indole-3-carboxaldehyde Indole-3-carboxylic acid Indole-3-ethanol Indole-3-glyoxylic acid Indole-3-lactic acid Indole-3-propionic acid Isoleucine Kynurenic acid Lactate Leucine Lysine Malate Methionine Methylcitrate N-Acetyl-5-hydroxytryptamine N-acetylaspartate Ornithine Pentose-monophosphate_RT12.27 Pentose-monophosphate_RT12.65 Pentose-monophosphate_RT12.84 Pentose_RT3.9 Pentose_RT5.9 Pentose_RT7.7 Phenylalanine Proline Pyruvate Quinaldic acid Sarcosine Serine Succinate Threonine Thymine (T) TMP Tryptophan Tyrosine UMP Uracil (U) Uridine Valine Xanthurenic acid METABOLITES_END #END #METABOLOMICS WORKBENCH mdm_20250119_095637 DATATRACK_ID:5542 STUDY_ID:ST003679 ANALYSIS_ID:AN006040 PROJECT_ID: VERSION 1 CREATED_ON 01-23-2025 #PROJECT #STUDY #SUBJECT #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data #COLLECTION #TREATMENT #SAMPLEPREP #CHROMATOGRAPHY #ANALYSIS #END