#METABOLOMICS WORKBENCH HdZ611_20250701_084658 DATATRACK_ID:6119 STUDY_ID:ST004030 ANALYSIS_ID:AN006661 PROJECT_ID:PR002522 VERSION 1 CREATED_ON July 9, 2025, 10:10 am #PROJECT PR:PROJECT_TITLE StAR-MS for indole derivative discovery in mice feces PR:PROJECT_SUMMARY Human intestinal microbiota exert significant influences on host physiology PR:PROJECT_SUMMARY through bioactive molecules. Indole derivatives, a diverse class of organic PR:PROJECT_SUMMARY compounds arising from microbial-mediated tryptophan metabolism, play pivotal PR:PROJECT_SUMMARY roles in maintaining metabolic homeostasis and disease progression. The PR:PROJECT_SUMMARY characteristic aromatic heterocycle substructure shared in various indole PR:PROJECT_SUMMARY derivatives is intrinsically associated with the activation of aryl hydrocarbon PR:PROJECT_SUMMARY receptor (AhR), suggesting a potential structure-activity relationship (SAR) PR:PROJECT_SUMMARY which remains underexplored. In the present study, we developed a PR:PROJECT_SUMMARY structure-to-activity relationship metabolomics (StAR-MS) pipeline that aims at PR:PROJECT_SUMMARY elucidating the SAR information embedded within metabolomics data, further PR:PROJECT_SUMMARY applied it to identify novel gut microbiome-derived, indole-like derivatives PR:PROJECT_SUMMARY with potential AhR agonistic activity. A total of 22 metabolites exhibiting PR:PROJECT_SUMMARY activity-related substructures were identified, four of which were characterized PR:PROJECT_SUMMARY for the first time. PR:INSTITUTE University of North Carolina at Chapel Hill PR:DEPARTMENT ESE PR:LABORATORY Lu lab PR:LAST_NAME Zhao PR:FIRST_NAME Haoduo PR:ADDRESS 135 Dauer Drive Chapel Hill, NC 27599-7400 PR:EMAIL raven456@unc.edu PR:PHONE 9845281428 #STUDY ST:STUDY_TITLE StAR-MS ST:STUDY_SUMMARY We present structure-to-activity-relationship metabolomics (StAR-MS), a ST:STUDY_SUMMARY framework aiming at elucidating the inherent SAR information embedded within ST:STUDY_SUMMARY non-targeted metabolomics data guided by fragment (substructure)-activity ST:STUDY_SUMMARY knowledge.CV C57BL/6J male mice (n=15) and GF C57BL/6J male mice derived from ST:STUDY_SUMMARY the UNC National Gnotobiotic Rodent Resource Center (n=9) were housed ST:STUDY_SUMMARY separately, with urine and feces samples collected. The fecal samples were ST:STUDY_SUMMARY pre-treated to extract metabolites for untargeted metabolomics analysis. A total ST:STUDY_SUMMARY of 22 metabolites exhibiting activity-related substructures were identified, ST:STUDY_SUMMARY four of which were characterized for the first time. ST:INSTITUTE University of North Carolina at Chapel Hill ST:DEPARTMENT ESE ST:LABORATORY Lu lab ST:LAST_NAME Zhao ST:FIRST_NAME Haoduo ST:ADDRESS 135 Dauer Drive Chapel Hill, NC 27599-7400 ST:EMAIL raven456@unc.edu ST:PHONE 19845281428 #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]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - Mice369-WT-Feces Sample source:Conventional Raised | Mass spec config:Full MS1 RAW_FILE_NAME(Raw file name)=T3_400uL_pos_20230703_IO4_Sample_Mice369-WT-Feces_5uL.raw SUBJECT_SAMPLE_FACTORS - Mice379-WT-Feces Sample source:Conventional Raised | Mass spec config:Full MS1 RAW_FILE_NAME(Raw file name)=T3_400uL_pos_20230703_IO10_Sample_Mice379-WT-Feces_5uL.raw SUBJECT_SAMPLE_FACTORS - Mice380-WT-Feces Sample source:Conventional Raised | Mass spec config:Full MS1 RAW_FILE_NAME(Raw file name)=T3_400uL_pos_20230703_IO21_Sample_Mice380-WT-Feces_5uL.raw SUBJECT_SAMPLE_FACTORS - Mice381-WT-Feces Sample source:Conventional Raised | Mass spec config:Full MS1 RAW_FILE_NAME(Raw file name)=T3_400uL_pos_20230703_IO32_Sample_Mice381-WT-Feces_5uL.raw SUBJECT_SAMPLE_FACTORS - Mice382-WT-Feces Sample source:Conventional Raised | Mass spec config:Full MS1 RAW_FILE_NAME(Raw file name)=T3_400uL_pos_20230703_IO11_Sample_Mice382-WT-Feces_5uL.raw SUBJECT_SAMPLE_FACTORS - Mice383-WT-Feces Sample source:Conventional Raised | Mass spec config:Full MS1 RAW_FILE_NAME(Raw file name)=T3_400uL_pos_20230703_IO22_Sample_Mice383-WT-Feces_5uL.raw SUBJECT_SAMPLE_FACTORS - Mice384-WT-Feces Sample source:Conventional Raised | Mass spec config:Full MS1 RAW_FILE_NAME(Raw file name)=T3_400uL_pos_20230703_IO33_Sample_Mice384-WT-Feces_5uL.raw SUBJECT_SAMPLE_FACTORS - Mice370-WT-Feces Sample source:Conventional Raised | Mass spec config:Full MS1 RAW_FILE_NAME(Raw file name)=T3_400uL_pos_20230703_IO15_Sample_Mice370-WT-Feces_5uL.raw SUBJECT_SAMPLE_FACTORS - Mice371-WT-Feces Sample source:Conventional Raised | Mass spec config:Full MS1 RAW_FILE_NAME(Raw file name)=T3_400uL_pos_20230703_IO26_Sample_Mice371-WT-Feces_5uL.raw SUBJECT_SAMPLE_FACTORS - Mice372-WT-Feces Sample source:Conventional Raised | Mass spec config:Full MS1 RAW_FILE_NAME(Raw file name)=T3_400uL_pos_20230703_IO6_Sample_Mice372-WT-Feces_5uL.raw SUBJECT_SAMPLE_FACTORS - Mice373-WT-Feces Sample source:Conventional Raised | Mass spec config:Full MS1 RAW_FILE_NAME(Raw file name)=T3_400uL_pos_20230703_IO17_Sample_Mice373-WT-Feces_5uL.raw SUBJECT_SAMPLE_FACTORS - Mice374-WT-Feces Sample source:Conventional Raised | Mass spec config:Full MS1 RAW_FILE_NAME(Raw file name)=T3_400uL_pos_20230703_IO28_Sample_Mice374-WT-Feces_5uL.raw SUBJECT_SAMPLE_FACTORS - Mice376-WT-Feces Sample source:Conventional Raised | Mass spec config:Full MS1 RAW_FILE_NAME(Raw file name)=T3_400uL_pos_20230703_IO8_Sample_Mice376-WT-Feces_5uL.raw SUBJECT_SAMPLE_FACTORS - Mice377-WT-Feces Sample source:Conventional Raised | Mass spec config:Full MS1 RAW_FILE_NAME(Raw file name)=T3_400uL_pos_20230703_IO19_Sample_Mice377-WT-Feces_5uL.raw SUBJECT_SAMPLE_FACTORS - Mice378-WT-Feces Sample source:Conventional Raised | Mass spec config:Full MS1 RAW_FILE_NAME(Raw file name)=T3_400uL_pos_20230703_IO30_Sample_Mice378-WT-Feces_5uL.raw SUBJECT_SAMPLE_FACTORS - Mice360-GF-Feces Sample source:Germ free | Mass spec config:Full MS1 RAW_FILE_NAME(Raw file name)=T3_400uL_pos_20230703_IO5_Sample_Mice360-GF-Feces_5uL.raw SUBJECT_SAMPLE_FACTORS - Mice361-GF-Feces Sample source:Germ free | Mass spec config:Full MS1 RAW_FILE_NAME(Raw file name)=T3_400uL_pos_20230703_IO16_Sample_Mice361-GF-Feces_5uL.raw SUBJECT_SAMPLE_FACTORS - Mice362-GF-Feces Sample source:Germ free | Mass spec config:Full MS1 RAW_FILE_NAME(Raw file name)=T3_400uL_pos_20230703_IO27_Sample_Mice362-GF-Feces_5uL.raw SUBJECT_SAMPLE_FACTORS - Mice363-GF-Feces Sample source:Germ free | Mass spec config:Full MS1 RAW_FILE_NAME(Raw file name)=T3_400uL_pos_20230703_IO7_Sample_Mice363-GF-Feces_5uL.raw SUBJECT_SAMPLE_FACTORS - Mice364-GF-Feces Sample source:Germ free | Mass spec config:Full MS1 RAW_FILE_NAME(Raw file name)=T3_400uL_pos_20230703_IO18_Sample_Mice364-GF-Feces_5uL.raw SUBJECT_SAMPLE_FACTORS - Mice365-GF-Feces Sample source:Germ free | Mass spec config:Full MS1 RAW_FILE_NAME(Raw file name)=T3_400uL_pos_20230703_IO29_Sample_Mice365-GF-Feces_5uL.raw SUBJECT_SAMPLE_FACTORS - Mice366-GF-Feces Sample source:Germ free | Mass spec config:Full MS1 RAW_FILE_NAME(Raw file name)=T3_400uL_pos_20230703_IO9_Sample_Mice366-GF-Feces_5uL.raw SUBJECT_SAMPLE_FACTORS - Mice367-GF-Feces Sample source:Germ free | Mass spec config:Full MS1 RAW_FILE_NAME(Raw file name)=T3_400uL_pos_20230703_IO20_Sample_Mice367-GF-Feces_5uL.raw SUBJECT_SAMPLE_FACTORS - Mice368-GF-Feces Sample source:Germ free | Mass spec config:Full MS1 RAW_FILE_NAME(Raw file name)=T3_400uL_pos_20230703_IO31_Sample_Mice368-GF-Feces_5uL.raw SUBJECT_SAMPLE_FACTORS - CR-103 Sample source:Conventional Raised | Mass spec config:Precursor scan RAW_FILE_NAME(Raw file name)=T3_pos_5uL_20230301_IndoleProductScan_CRFecesPoolMix_103.raw SUBJECT_SAMPLE_FACTORS - CR-130 Sample source:Conventional Raised | Mass spec config:Precursor scan RAW_FILE_NAME(Raw file name)=T3_pos_5uL_20230301_IndoleProductScan_CRFecesPoolMix_130.raw SUBJECT_SAMPLE_FACTORS - CR-89+116 Sample source:Conventional Raised | Mass spec config:Precursor scan RAW_FILE_NAME(Raw file name)=T3_pos_5uL_20230301_IndoleProductScan_CRFecesPoolMix_89_116.raw #COLLECTION CO:COLLECTION_SUMMARY This collection contains the Full MS1 and precursor ion scan result from GF/CR CO:COLLECTION_SUMMARY mice feces. Mice feces samples were harvested and conserved at −80°C until CO:COLLECTION_SUMMARY use (at least 150 mg each). CO:SAMPLE_TYPE Feces #TREATMENT TR:TREATMENT_SUMMARY CV C57BL/6J male mice (n=15) and GF C57BL/6J male mice derived from the UNC TR:TREATMENT_SUMMARY National Gnotobiotic Rodent Resource Center (n=9) were housed separately, with TR:TREATMENT_SUMMARY urine and feces samples collected. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY This protocol was designed for the extraction of fecal metabolite from mice SP:SAMPLEPREP_SUMMARY feces sample 2. Fecal samples were first thawed on ice and weighed. 100 µL SP:SAMPLEPREP_SUMMARY water and 30 mg feces were mixed in Eppendorf tube, with ~ 30 mg glass beads SP:SAMPLEPREP_SUMMARY added. Then, fecal samples were homogenized with TissueLyzer (50 Hz, 10 min). SP:SAMPLEPREP_SUMMARY 400 µL methanol were added for a 30 mg sample and incubated at -20°C for 1 hr SP:SAMPLEPREP_SUMMARY to ensure deproteinization. The samples were centrifuged 15,000 xg for 10 min, SP:SAMPLEPREP_SUMMARY followed by collecting 400 µL supernatant and dry with SpeedVac®. The dried SP:SAMPLEPREP_SUMMARY samples were further reconstituted with 150 μL 2% acetonitrile in water and SP:SAMPLEPREP_SUMMARY vortexed vigorously. Finally, the samples were centrifuged again at 15,000 xg SP:SAMPLEPREP_SUMMARY for 10 min with supernatant collected in glass vial. Fecal metabolite samples SP:SAMPLEPREP_SUMMARY were now ready for LC-MS analysis. This protocol was designed for the extraction SP:SAMPLEPREP_SUMMARY of fecal metabolite from mice tissue sample. Tissue samples were first thawed on SP:SAMPLEPREP_SUMMARY ice and weighed. 300 µL water and 30 mg feces were mixed in Eppendorf tube, SP:SAMPLEPREP_SUMMARY with 1 stainless bead added. Then, tissue samples were homogenized with SP:SAMPLEPREP_SUMMARY TissueLyzer (50 Hz, 10 min). Add 1,200 µL acetonitrile for 30 µg tissue and SP:SAMPLEPREP_SUMMARY incubated at -20°C for 1 hr. The samples were centrifuged 15,000 xg at 4°C for SP:SAMPLEPREP_SUMMARY 10 min, followed by collecting 1000 µL supernatant and dry with SpeedVac®. The SP:SAMPLEPREP_SUMMARY dried samples were further reconstituted with 150 μL 2% acetonitrile in water SP:SAMPLEPREP_SUMMARY and vortexed vigorously. Finally, the samples were centrifuged again at 15,000 SP:SAMPLEPREP_SUMMARY xg for 10 min with supernatant collected in glass vial. Fecal metabolite samples SP:SAMPLEPREP_SUMMARY were now ready for LC-MS analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Waters ACQUITY UPLC HSS T3 (100 x 2.1mm,1.8um) CH:SOLVENT_A 0.1% formic acid in water CH:SOLVENT_B 0.1% formic acid in ACN CH:FLOW_GRADIENT 2%B, 0–1 min; 2 to 15% B, 1–3 min; 15 to 50% B, 3–6 min; 50 to 98% B, CH:FLOW_GRADIENT 6–7.5 min;98% B, 7.5–11.5 min; 98 to 2% B, 11.5–11.6 min; 2% B, 11.6–15 CH:FLOW_GRADIENT min. CH:FLOW_RATE 0.4mL/min CH:COLUMN_TEMPERATURE 40 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS All QE data were acquired and pre-processed by Thermo XCalibur program, MS:MS_COMMENTS including MS1 full scan data for metabolomic profiling and MS/MS spectra data MS:MS_COMMENTS for unknown identification and structure elucidation. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS intensity MS_METABOLITE_DATA_START Samples Mice360-GF-Feces Mice361-GF-Feces Mice362-GF-Feces Mice363-GF-Feces Mice364-GF-Feces Mice365-GF-Feces Mice366-GF-Feces Mice367-GF-Feces Mice368-GF-Feces Mice369-WT-Feces Mice370-WT-Feces Mice371-WT-Feces Mice372-WT-Feces Mice373-WT-Feces Mice374-WT-Feces Mice376-WT-Feces Mice377-WT-Feces Mice378-WT-Feces Mice379-WT-Feces Mice380-WT-Feces Mice381-WT-Feces Mice382-WT-Feces Mice383-WT-Feces Mice384-WT-Feces Factors Sample source:Germ free | Mass spec config:Full MS1 Sample source:Germ free | Mass spec config:Full MS1 Sample source:Germ free | Mass spec config:Full MS1 Sample source:Germ free | Mass spec config:Full MS1 Sample source:Germ free | Mass spec config:Full MS1 Sample source:Germ free | Mass spec config:Full MS1 Sample source:Germ free | Mass spec config:Full MS1 Sample source:Germ free | Mass spec config:Full MS1 Sample source:Germ free | Mass spec config:Full MS1 Sample source:Conventional Raised | Mass spec config:Full MS1 Sample source:Conventional Raised | Mass spec config:Full MS1 Sample source:Conventional Raised | Mass spec config:Full MS1 Sample source:Conventional Raised | Mass spec config:Full MS1 Sample source:Conventional Raised | Mass spec config:Full MS1 Sample source:Conventional Raised | Mass spec config:Full MS1 Sample source:Conventional Raised | Mass spec config:Full MS1 Sample source:Conventional Raised | Mass spec config:Full MS1 Sample source:Conventional Raised | Mass spec config:Full MS1 Sample source:Conventional Raised | Mass spec config:Full MS1 Sample source:Conventional Raised | Mass spec config:Full MS1 Sample source:Conventional Raised | Mass spec config:Full MS1 Sample source:Conventional Raised | Mass spec config:Full MS1 Sample source:Conventional Raised | Mass spec config:Full MS1 Sample source:Conventional Raised | Mass spec config:Full MS1 2,4-quinolinediol 23986324.76 40686187.07 104453572.8 16460506.39 60913501.34 14647475.1 7009396.162 58134511.87 36985770.37 26007381.21 25980933.36 32960379.05 7272576.986 29502596.02 66631489.65 11920578.68 45665642.02 47481554.8 42248995.83 20707151.44 40011495.61 27052382.01 33547604.58 57032798.25 2,8-quinolinediol 1138627.257 10923995.19 4618118.088 504069.286 4011146.65 6125812.878 3646732.648 20460780.28 4221792.037 38138358.07 262896377.9 530374460 119484061.8 1094735962 608490565.6 374457569.8 1054356136 573724523.8 714937501.8 258831602.1 532573440.2 590149024.7 256209448 590568371.8 2-hydroxyquinoline 5822501.367 4610334.39 3769851.626 5203833.833 3385681.041 5074216.399 3335266.852 4013820.8 3763315.199 106851023.3 130281215.5 182369052.7 157555126.1 456705237.9 103344011.6 153646156.1 496330875.3 20923150.96 104301761.7 87631166.79 175332429.2 171987727.2 132493430.5 136919158.8 2,8-quinolinediol-3-MeS 8862048.175 11637147.04 11133717.67 9048066.846 10463679.24 11815280.16 9925140.769 10790587.47 11686669.17 6497462.5 11794927.22 19396482.12 4455020.722 15843755.74 11335184.44 9340270.868 5533934.194 12347015.07 16117330.72 9373994.759 21318427.21 5799497.322 10149027.45 16611834.36 2-hydroxyquinoline-3-MeS 5555752.122 31142.66784 5164128.819 5509525.952 4817580.734 5655311.257 5494317.407 5331944.393 5334123.462 9592079.518 11676498.53 9633199.088 6192394.241 6869036.294 6648995.346 7688860.634 4672770.292 6616277.099 6660783.743 7003161.626 6445506.97 3122833.794 5738803.741 10563408.67 indole-3-acetic acid 1264561.053 519214.3337 639130.0156 508436.3544 753194.8793 346820.676 531167.9743 764567.1683 282970.3029 9070833.777 6809106.507 10373964.92 2649088.561 8468754.599 15416327.14 16159720.12 21158849.82 3829094.659 10265839.9 2601011.519 8461312.595 5686385.183 6375340.562 13943406.73 indole-3-acetaldehyde 1706227.694 2134224.604 1846358.997 2416160.229 2443042.265 2346749.987 1897705.451 2057364.257 1320247.644 2218487.71 4121098.383 2699114.159 1650577.376 3235359.925 4200370.311 3678250.74 3924378.247 2777976.261 2942502.949 1993066.108 4125894.518 3620443.296 3208278.87 4374933.717 indole-3-carboxaldehyde 7039876.086 5028210.333 6216014.712 3345087.325 4496295.108 7522099.145 7083080.643 4204569.947 8420359.259 10500934.41 19779786.69 22711855.84 7986596.712 23530202.73 26582847.51 26512255.63 10274472.18 22014163.67 27693660.76 15163291.38 19361226.16 22129393.17 25328430.47 22139241.76 Tryptophol 454377.0823 3601678.28 1984419.186 3307423.368 4341817.768 2574893.942 585664.4329 3026544.516 1577808.362 9987736.329 6795093.264 9569935.693 1412523.327 8167750.452 10184019.13 6010221.146 12988036 10693181.73 12465321.87 6246082.429 34315148.75 9072350.017 16481670.77 21420525.49 indole-3-lactic acid 915994.9535 209856.5326 51568.77735 623648.1718 187446.9546 1248056.252 680756.073 436434.7665 48712.14316 2315124.694 4647858.401 6979949.451 1529060.013 2888194.901 2723177.555 503543.2414 7092837.028 1434008.741 334915.2509 4449980.539 2916211.155 1786730.356 8042947.698 8522321.636 indole 1665154.931 304563.5665 339843.648 1397834.143 830086.8575 492561.5833 1121380.123 172204.2577 510639.2007 1888019.372 564463.7508 1013075.137 1183624.743 833219.8424 1464785.776 2493375.76 553585.1391 1280077.927 2190909.207 384452.4246 1817102.332 1874047.409 725632.7341 1908217.889 indole-3-propionic acid 219650.3272 100958.0824 191761.2603 231847.7956 101086.5974 197847.6324 239466.6413 7052.466054 299755.6275 1197995.843 133033.5067 384949.1866 541193.1256 455952.2511 1167509.347 1768444.008 1579332.713 244874.0025 2070218.768 154362.3441 592864.6402 815858.1069 382040.4086 1270740.211 Kynurenic Acid 638381.4789 5365095.229 1469215.045 2077959.36 1942897.378 2624000.472 2520751.429 988966.0411 2736078.991 3855111.317 17315967.96 12277947.64 6697159.119 10739875.38 22539193.43 17051774.43 7778748.096 15627220.66 18403941.41 2892205.382 11604682.54 19744169.62 16288282.23 20640440.06 3-methyl-oxoindole 25270.77758 344477.4866 481858.5688 140621.0239 220319.3937 405358.0311 367119.7925 383829.2205 520298.6227 224334.0999 7616072.647 17768649.27 6470313.742 69627414.5 21054208.72 8316967.493 54650919.41 33189905.51 24103936.19 20324034.13 34374042.25 37376194.27 78956576.67 46490191.9 oxoindole 2357267.883 643801.081 487147.7304 87680.67519 596240.0021 531637.1482 176980.2256 360575.4328 387944.6343 3104679.058 15609896.86 39431991.94 48921868.64 17337250.67 32194899.01 4097604.885 37367880.28 6529678.572 39057008.14 2520024.062 20733537.26 23982275.33 27815101.82 9490485.68 2-Oxindole-3-acetic acid-iso-1 463148.5436 6871438.929 2056513.253 519368.5318 59376626.59 2441421.964 8839009.857 6617972.858 1843360.306 240518642.2 407316599.6 478128984.5 146260543.9 289072361.9 452218553 350370946.9 309348136.7 71475892.07 214752301.7 168670503.4 397264742.5 429789234.1 209978940 372503065 2-Oxindole-3-acetic acid-iso-2 47493107.92 68543849.3 74868236.27 379631.8683 24840405.52 47030476.46 19773136.58 68282975.82 21912579.3 94556372.24 86266434.28 168861277.8 70459889.75 183198157.4 225656989.8 113084852.2 227778173.7 28090759.59 118342226.4 98759776.71 129006367.3 57393861.91 141642402.4 251039467.2 Tryptophan 658112266.3 524116410.8 692956613.5 1033554210 713247957 719098601.9 901027852.5 345232645.6 703981698.1 365762950.6 1277653556 1184161651 70352590.78 851323548.5 1741759634 1819938110 790256593.3 1253869083 1587364472 324915426.5 1598208148 1779494154 695116731 1969116103 Tryptamine 962294.1478 907400.1619 2255356.813 806562.1507 1348529.744 786315.5907 606129.9304 739523.2277 1022775.595 845000.2728 1883519.629 1894597.295 558468.4428 2142867.189 2586171.828 4162204.729 1811964.412 1873754.803 2508614.229 891234.1137 3221128.22 2483084.259 1738856.604 2533946.479 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name mzmed rtmed 2,4-quinolinediol 162.0545914 5.792951711 2,8-quinolinediol 162.054623 5.414307658 2-hydroxyquinoline 146.0597256 5.797481283 2,8-quinolinediol-3-MeS 208.042326 5.625 2-hydroxyquinoline-3-MeS 192.0474409 6.816784414 indole-3-acetic acid 176.0701239 6.498755391 indole-3-acetaldehyde 160.07543 4.394871521 indole-3-carboxaldehyde 146.0596063 6.324476115 Tryptophol 162.0545756 6.596144358 indole-3-lactic acid 206.0810523 6.050394694 indole 118.0650922 6.24518369 indole-3-propionic acid 190.0858649 6.988013967 Kynurenic Acid 190.0496609 4.733169556 3-methyl-oxoindole 148.0752713 6.264721171 oxoindole 134.0599534 5.788352458 2-Oxindole-3-acetic acid-iso-1 192.0652764 5.461945343 2-Oxindole-3-acetic acid-iso-2 192.0652711 5.540393575 Tryptophan 205.0967917 4.385452779 Tryptamine 161.1071216 4.745165507 METABOLITES_END #END