#METABOLOMICS WORKBENCH JXL_20250726_183107 DATATRACK_ID:6217 STUDY_ID:ST004119 ANALYSIS_ID:AN006831 PROJECT_ID:PR002589 VERSION 1 CREATED_ON August 18, 2025, 6:53 pm #PROJECT PR:PROJECT_TITLE Bashaga Mongolian medicine anti-liver based on 'intestinal flora-tryptophan PR:PROJECT_TITLE metabolism-liver axis', Study on the mechanism of fiber action PR:PROJECT_SUMMARY Rhododendron molle (Blume) G. Don (abbreviated as RM), known as 'Bashaga' in PR:PROJECT_SUMMARY traditional Mongolian medicine, was investigated. Mongolian medicine believes PR:PROJECT_SUMMARY that liver fibrosis is caused by the interaction of 'liver-gut' between blood PR:PROJECT_SUMMARY and heat meridians. 'Bashaga' is the main Mongolian medicine treatment for liver PR:PROJECT_SUMMARY disease. There is still a lack of modern scientific research to clarify its PR:PROJECT_SUMMARY effectiveness. The source and mechanism of action restrict the clinical PR:PROJECT_SUMMARY development and rational utilization of 'Bashaga'. Preliminary Studies have PR:PROJECT_SUMMARY found that tryptophan metabolic pathway affects the occurrence and development PR:PROJECT_SUMMARY of liver fibrosis. Previous research has shown that Bashaga acts by regulating PR:PROJECT_SUMMARY the 'intestinal microbiota-tryptophan metabolism-liver axis'. This project PR:PROJECT_SUMMARY intends to use a CCL4 induced liver fibrosis rat model, to evaluate the effect PR:PROJECT_SUMMARY of 'Bashaga' by physiological and biochemical indexes such as pathology, liver PR:PROJECT_SUMMARY injury and inflammatory factors. To study the efficacy of Bahsaga to treat liver PR:PROJECT_SUMMARY fibrosis, the method of combining tryptophan-targeted metabolome with metagenome PR:PROJECT_SUMMARY was used. We explored its regulation of intestinal flora structure, tryptophan PR:PROJECT_SUMMARY metabolites and intestinal barrier by constructing the 'Intestinal PR:PROJECT_SUMMARY flora-tryptophan metabolism-phenotypic function index' to reveal the PR:PROJECT_SUMMARY anti-hepatic fibrosis effect of Bashaga. The purpose of this study is to clarify PR:PROJECT_SUMMARY the original source and clinical rationality of Bashaga guided by efficacy. PR:INSTITUTE Baotou Medical College PR:LAST_NAME Jiang PR:FIRST_NAME Xiaolei PR:ADDRESS No. 31, Jianshe Road, Donghe District, Baotou, Inner Mongolia, 014040, China PR:EMAIL jxl15147689596@163.com PR:PHONE 15147689596 #STUDY ST:STUDY_TITLE Bashaga Mongolian medicine anti-liver based on ' intestinal flora-tryptophan ST:STUDY_TITLE metabolism-liver axis ' Study on the mechanism of fiber action ST:STUDY_SUMMARY Rhododendron molle (Blume) G. Don (abbreviated as RM), known as 'Bashaga' in ST:STUDY_SUMMARY traditional Mongolian medicine, was investigated. Mongolian medicine believes ST:STUDY_SUMMARY that liver fibrosis is caused by the interaction of 'liver-gut' between blood ST:STUDY_SUMMARY and heat meridians. 'Bashaga' is the main Mongolian medicine treatment for liver ST:STUDY_SUMMARY disease. There is still a lack of modern scientific research to clarify its ST:STUDY_SUMMARY effectiveness. The source and mechanism of action restrict the clinical ST:STUDY_SUMMARY development and rational utilization 'Bashaga'. Preliminary Studies have found ST:STUDY_SUMMARY that tryptophan metabolic pathway affects the occurrence and development of ST:STUDY_SUMMARY liver fibrosis. Previous research has shown that Bashaga acts by regulating the ST:STUDY_SUMMARY 'intestinal microbiota-tryptophan metabolism-liver axis'. This project intends ST:STUDY_SUMMARY to use a CCL4 induced liver fibrosis rat model, to evaluate the effect of ST:STUDY_SUMMARY 'Bashaga' by physiological and biochemical indexes such as pathology, liver ST:STUDY_SUMMARY injury and inflammatory factors. To study the efficacy of Bahsaga to treat liver ST:STUDY_SUMMARY fibrosis, the method of combining tryptophan-targeted metabolome with metagenome ST:STUDY_SUMMARY was used. We explored its regulation of intestinal flora structure, tryptophan ST:STUDY_SUMMARY metabolites and intestinal barrier by constructing the 'Intestinal ST:STUDY_SUMMARY flora-tryptophan metabolism-phenotypic function index' to reveal the ST:STUDY_SUMMARY anti-hepatic fibrosis effect of Bashaga. The purpose of this study is to clarify ST:STUDY_SUMMARY the original source and clinical rationality of Bashaga guided by efficacy. ST:INSTITUTE Baotou Medical College ST:LAST_NAME Jiang ST:FIRST_NAME Xiaolei ST:ADDRESS No. 31, Jianshe Road, Donghe District, Baotou, Inner Mongolia, 014040, China ST:EMAIL jxl15147689596@163.com ST:PHONE 15147689596 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Rattus norvegicus SU:TAXONOMY_ID 10116 SU:GENDER Male #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 CON_1 CON_1 Sample source:feces | Sample source:normal saline | Concentration:0.90% | Treatment:NA Duration=2 weeks; RAW_FILE_NAME(Moulding)=CON_1.RAW SUBJECT_SAMPLE_FACTORS CON_2 CON_2 Sample source:feces | Sample source:normal saline | Concentration:0.90% | Treatment:NA Duration=2 weeks; RAW_FILE_NAME(Moulding)=CON_2.RAW SUBJECT_SAMPLE_FACTORS CON_3 CON_3 Sample source:feces | Sample source:normal saline | Concentration:0.90% | Treatment:NA Duration=2 weeks; RAW_FILE_NAME(Moulding)=CON_3.RAW SUBJECT_SAMPLE_FACTORS CON_4 CON_4 Sample source:feces | Sample source:normal saline | Concentration:0.90% | Treatment:NA Duration=2 weeks; RAW_FILE_NAME(Moulding)=CON_4.RAW SUBJECT_SAMPLE_FACTORS CON_5 CON_5 Sample source:feces | Sample source:normal saline | Concentration:0.90% | Treatment:NA Duration=2 weeks; RAW_FILE_NAME(Moulding)=CON_5.RAW SUBJECT_SAMPLE_FACTORS CON_6 CON_6 Sample source:feces | Sample source:normal saline | Concentration:0.90% | Treatment:NA Duration=2 weeks; RAW_FILE_NAME(Moulding)=CON_6.RAW SUBJECT_SAMPLE_FACTORS MOD_1 MOD_1 Sample source:feces | Sample source:normal saline | Concentration:0.90% | Treatment:40% CCl4 + corn oil（Two times each week） Duration=2 weeks; RAW_FILE_NAME(Moulding)=MOD_1.RAW SUBJECT_SAMPLE_FACTORS MOD_2 MOD_2 Sample source:feces | Sample source:normal saline | Concentration:0.90% | Treatment:40% CCl4 + corn oil（Two times each week） Duration=2 weeks; RAW_FILE_NAME(Moulding)=MOD_2.RAW SUBJECT_SAMPLE_FACTORS MOD_3 MOD_3 Sample source:feces | Sample source:normal saline | Concentration:0.90% | Treatment:40% CCl4 + corn oil（Two times each week） Duration=2 weeks; RAW_FILE_NAME(Moulding)=MOD_3.RAW SUBJECT_SAMPLE_FACTORS MOD_4 MOD_4 Sample source:feces | Sample source:normal saline | Concentration:0.90% | Treatment:40% CCl4 + corn oil（Two times each week） Duration=2 weeks; RAW_FILE_NAME(Moulding)=MOD_4.RAW SUBJECT_SAMPLE_FACTORS MOD_5 MOD_5 Sample source:feces | Sample source:normal saline | Concentration:0.90% | Treatment:40% CCl4 + corn oil（Two times each week） Duration=2 weeks; RAW_FILE_NAME(Moulding)=MOD_5.RAW SUBJECT_SAMPLE_FACTORS MOD_6 MOD_6 Sample source:feces | Sample source:normal saline | Concentration:0.90% | Treatment:40% CCl4 + corn oil（Two times each week） Duration=2 weeks; RAW_FILE_NAME(Moulding)=MOD_6.RAW SUBJECT_SAMPLE_FACTORS Sily_1 Sily_1 Sample source:feces | Sample source:Sily | Concentration:100 mg/kg (body weight) | Treatment:40% CCl4 + corn oil（Two times each week） Duration=2 weeks; RAW_FILE_NAME(Moulding)=Sily_1.RAW SUBJECT_SAMPLE_FACTORS Sily_2 Sily_2 Sample source:feces | Sample source:Sily | Concentration:100 mg/kg (body weight) | Treatment:40% CCl4 + corn oil（Two times each week） Duration=2 weeks; RAW_FILE_NAME(Moulding)=Sily_2.RAW SUBJECT_SAMPLE_FACTORS Sily_3 Sily_3 Sample source:feces | Sample source:Sily | Concentration:100 mg/kg (body weight) | Treatment:40% CCl4 + corn oil（Two times each week） Duration=2 weeks; RAW_FILE_NAME(Moulding)=Sily_3.RAW SUBJECT_SAMPLE_FACTORS Sily_4 Sily_4 Sample source:feces | Sample source:Sily | Concentration:100 mg/kg (body weight) | Treatment:40% CCl4 + corn oil（Two times each week） Duration=2 weeks; RAW_FILE_NAME(Moulding)=Sily_4.RAW SUBJECT_SAMPLE_FACTORS Sily_5 Sily_5 Sample source:feces | Sample source:Sily | Concentration:100 mg/kg (body weight) | Treatment:40% CCl4 + corn oil（Two times each week） Duration=2 weeks; RAW_FILE_NAME(Moulding)=Sily_5.RAW SUBJECT_SAMPLE_FACTORS Sily_6 Sily_6 Sample source:feces | Sample source:Sily | Concentration:100 mg/kg (body weight) | Treatment:40% CCl4 + corn oil（Two times each week） Duration=2 weeks; RAW_FILE_NAME(Moulding)=Sily_6.RAW SUBJECT_SAMPLE_FACTORS RMH_1 RMH_1 Sample source:feces | Sample source:RM | Concentration:0.315g/kg (body weight) | Treatment:40% CCl4 + corn oil（Two times each week） Duration=2 weeks; RAW_FILE_NAME(Moulding)=RMH_1.RAW SUBJECT_SAMPLE_FACTORS RMH_2 RMH_2 Sample source:feces | Sample source:RM | Concentration:0.315g/kg (body weight) | Treatment:40% CCl4 + corn oil（Two times each week） Duration=2 weeks; RAW_FILE_NAME(Moulding)=RMH_2.RAW SUBJECT_SAMPLE_FACTORS RMH_3 RMH_3 Sample source:feces | Sample source:RM | Concentration:0.315g/kg (body weight) | Treatment:40% CCl4 + corn oil（Two times each week） Duration=2 weeks; RAW_FILE_NAME(Moulding)=RMH_3.RAW SUBJECT_SAMPLE_FACTORS RMH_4 RMH_4 Sample source:feces | Sample source:RM | Concentration:0.315g/kg (body weight) | Treatment:40% CCl4 + corn oil（Two times each week） Duration=2 weeks; RAW_FILE_NAME(Moulding)=RMH_4.RAW SUBJECT_SAMPLE_FACTORS RMH_5 RMH_5 Sample source:feces | Sample source:RM | Concentration:0.315g/kg (body weight) | Treatment:40% CCl4 + corn oil（Two times each week） Duration=2 weeks; RAW_FILE_NAME(Moulding)=RMH_5.RAW SUBJECT_SAMPLE_FACTORS RMH_6 RMH_6 Sample source:feces | Sample source:RM | Concentration:0.315g/kg (body weight) | Treatment:40% CCl4 + corn oil（Two times each week） Duration=2 weeks; RAW_FILE_NAME(Moulding)=RMH_6.RAW SUBJECT_SAMPLE_FACTORS RML_1 RML_1 Sample source:feces | Sample source:RM | Concentration:0.07875g/kg (body weight) | Treatment:40% CCl4 + corn oil（Two times each week） Duration=2 weeks; RAW_FILE_NAME(Moulding)=RML_1.RAW SUBJECT_SAMPLE_FACTORS RML_2 RML_2 Sample source:feces | Sample source:RM | Concentration:0.07875g/kg (body weight) | Treatment:40% CCl4 + corn oil（Two times each week） Duration=2 weeks; RAW_FILE_NAME(Moulding)=RML_2.RAW SUBJECT_SAMPLE_FACTORS RML_3 RML_3 Sample source:feces | Sample source:RM | Concentration:0.07875g/kg (body weight) | Treatment:40% CCl4 + corn oil（Two times each week） Duration=2 weeks; RAW_FILE_NAME(Moulding)=RML_3.RAW SUBJECT_SAMPLE_FACTORS RML_4 RML_4 Sample source:feces | Sample source:RM | Concentration:0.07875g/kg (body weight) | Treatment:40% CCl4 + corn oil（Two times each week） Duration=2 weeks; RAW_FILE_NAME(Moulding)=RML_4.RAW SUBJECT_SAMPLE_FACTORS RML_5 RML_5 Sample source:feces | Sample source:RM | Concentration:0.07875g/kg (body weight) | Treatment:40% CCl4 + corn oil（Two times each week） Duration=2 weeks; RAW_FILE_NAME(Moulding)=RML_5.RAW SUBJECT_SAMPLE_FACTORS RML_6 RML_6 Sample source:feces | Sample source:RM | Concentration:0.07875g/kg (body weight) | Treatment:40% CCl4 + corn oil（Two times each week） Duration=2 weeks; RAW_FILE_NAME(Moulding)=RML_6.RAW SUBJECT_SAMPLE_FACTORS QC_1 QC_1 Sample source:feces | Sample source:NA | Concentration:NA | Treatment:NA Duration=2 weeks; RAW_FILE_NAME(Moulding)=QC_1.RAW SUBJECT_SAMPLE_FACTORS QC_2 QC_2 Sample source:feces | Sample source:NA | Concentration:NA | Treatment:NA Duration=2 weeks; RAW_FILE_NAME(Moulding)=QC_2.RAW SUBJECT_SAMPLE_FACTORS QC_3 QC_3 Sample source:feces | Sample source:NA | Concentration:NA | Treatment:NA Duration=2 weeks; RAW_FILE_NAME(Moulding)=QC_3.RAW SUBJECT_SAMPLE_FACTORS QC_4 QC_4 Sample source:feces | Sample source:NA | Concentration:NA | Treatment:NA Duration=2 weeks; RAW_FILE_NAME(Moulding)=QC_4.RAW SUBJECT_SAMPLE_FACTORS QC_5 QC_5 Sample source:feces | Sample source:NA | Concentration:NA | Treatment:NA Duration=2 weeks; RAW_FILE_NAME(Moulding)=QC_5.RAW SUBJECT_SAMPLE_FACTORS QC_6 QC_6 Sample source:feces | Sample source:NA | Concentration:NA | Treatment:NA Duration=2 weeks; RAW_FILE_NAME(Moulding)=QC_6.RAW SUBJECT_SAMPLE_FACTORS QC_7 QC_7 Sample source:feces | Sample source:NA | Concentration:NA | Treatment:NA Duration=2 weeks; RAW_FILE_NAME(Moulding)=QC_7.RAW SUBJECT_SAMPLE_FACTORS QC_8 QC_8 Sample source:feces | Sample source:NA | Concentration:NA | Treatment:NA Duration=2 weeks; RAW_FILE_NAME(Moulding)=QC_8.RAW #COLLECTION CO:COLLECTION_SUMMARY Fresh feces were collected by pressing method before dissection of rats. CO:SAMPLE_TYPE Feces CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Rats were treated with an extract of Rhododendron molle (Blume) G. Don (RM), TR:TREATMENT_SUMMARY silymarin (Sily) as positive control and normal saline as control. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY After the fecal sample was taken out from the refrigerator at − 80 ° C, 100 SP:SAMPLEPREP_SUMMARY mg of feces was taken, added with 1000 uL of 75 % methanol in a 1.5 mL SP:SAMPLEPREP_SUMMARY centrifuge tube, homogenized, suspended for 30 s, and sonicated for 10 min. SP:SAMPLEPREP_SUMMARY After centrifugation at 13,000 rpm, the supernatant was filtered through the SP:SAMPLEPREP_SUMMARY membrane, and the first three drops were not used as samples for fecal analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity I-Class CH:COLUMN_NAME Waters ACQUITY UPLC HSS T3 (100 x 2.1mm, 1.8um) CH:SOLVENT_A 100% Acetonitrile; 0.1 % formic acid CH:SOLVENT_B 100% Water; 0.1 % formic acid CH:FLOW_GRADIENT 0-4min，1%-50% A；4-6min：50%-90% A，6-7min：90%-100%A，7-8：100%A CH:FLOW_RATE 5 microLiters/min CH:COLUMN_TEMPERATURE 30℃ CH:CHROMATOGRAPHY_COMMENTS ACQUITY UPLC HSS T3 ( 2.1× 100 mm，1. 8 μm) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Progenesis QI software can be used to analyze the original data of metabolomics. MS:MS_COMMENTS The software can normalize the intensity of each ion relative to the total ion MS:MS_COMMENTS number, and generate a data matrix, which includes retention time, MS:MS_COMMENTS mass-to-charge ratio and normalized peak area, so as to obtain more insights and MS:MS_COMMENTS useful results. The data matrix was subjected to unsupervised principal MS:MS_COMMENTS component analysis ( PCA ) and supervised partial least squares-discriminant MS:MS_COMMENTS analysis ( PLS-DA ) using EZinfor software. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS normalized peak area MS_METABOLITE_DATA_START Samples CON_1 CON_2 CON_3 CON_4 CON_5 CON_6 MOD_1 MOD_2 MOD_3 MOD_4 MOD_5 MOD_6 RML_1 RML_2 RML_3 RML_4 RML_5 RML_6 RMH_1 RMH_2 RMH_3 RMH_4 RMH_5 RMH_6 Factors Sample source:feces | Sample source:normal saline | Concentration:0.90% | Treatment:NA Sample source:feces | Sample source:normal saline | Concentration:0.90% | Treatment:NA Sample source:feces | Sample source:normal saline | Concentration:0.90% | Treatment:NA Sample source:feces | Sample source:normal saline | Concentration:0.90% | Treatment:NA Sample source:feces | Sample source:normal saline | Concentration:0.90% | Treatment:NA Sample source:feces | Sample source:normal saline | Concentration:0.90% | Treatment:NA Sample source:feces | Sample source:normal saline | Concentration:0.90% | Treatment:40% CCl4 + corn oil（Two times each week） Sample source:feces | Sample source:normal saline | Concentration:0.90% | Treatment:40% CCl4 + corn oil（Two times each week） Sample source:feces | Sample source:normal saline | Concentration:0.90% | Treatment:40% CCl4 + corn oil（Two times each week） Sample source:feces | Sample source:normal saline | Concentration:0.90% | Treatment:40% CCl4 + corn oil（Two times each week） Sample source:feces | Sample source:normal saline | Concentration:0.90% | Treatment:40% CCl4 + corn oil（Two times each week） Sample source:feces | Sample source:normal saline | Concentration:0.90% | Treatment:40% CCl4 + corn oil（Two times each week） Sample source:feces | Sample source:RM | Concentration:0.07875g/kg (body weight) | Treatment:40% CCl4 + corn oil（Two times each week） Sample source:feces | Sample source:RM | Concentration:0.07875g/kg (body weight) | Treatment:40% CCl4 + corn oil（Two times each week） Sample source:feces | Sample source:RM | Concentration:0.07875g/kg (body weight) | Treatment:40% CCl4 + corn oil（Two times each week） Sample source:feces | Sample source:RM | Concentration:0.07875g/kg (body weight) | Treatment:40% CCl4 + corn oil（Two times each week） Sample source:feces | Sample source:RM | Concentration:0.07875g/kg (body weight) | Treatment:40% CCl4 + corn oil（Two times each week） Sample source:feces | Sample source:RM | Concentration:0.07875g/kg (body weight) | Treatment:40% CCl4 + corn oil（Two times each week） Sample source:feces | Sample source:RM | Concentration:0.315g/kg (body weight) | Treatment:40% CCl4 + corn oil（Two times each week） Sample source:feces | Sample source:RM | Concentration:0.315g/kg (body weight) | Treatment:40% CCl4 + corn oil（Two times each week） Sample source:feces | Sample source:RM | Concentration:0.315g/kg (body weight) | Treatment:40% CCl4 + corn oil（Two times each week） Sample source:feces | Sample source:RM | Concentration:0.315g/kg (body weight) | Treatment:40% CCl4 + corn oil（Two times each week） Sample source:feces | Sample source:RM | Concentration:0.315g/kg (body weight) | Treatment:40% CCl4 + corn oil（Two times each week） Sample source:feces | Sample source:RM | Concentration:0.315g/kg (body weight) | Treatment:40% CCl4 + corn oil（Two times each week） 13-OxoODE 201789.1319 172960.3708 136815.1261 216157.9648 261595.2169 199122.6665 41759.99402 62770.5515 53908.27194 29770.18437 30737.71357 35260.32754 108592.9596 93894.69602 81227.22356 84559.82998 61695.58813 68816.7799 167458.945 172073.2826 476175.7368 453863.6035 409729.3552 94981.10886 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid 813158.9557 548815.4871 928533.7376 612712.036 924897.1613 629446.973 487014.4425 387954.949 415086.2318 327515.4376 233059.7909 542922.8442 1679675.519 1619776.989 1846946.408 1802805.127 3050531.138 1985808.786 132435.89 172770.5307 505904.5597 462713.3353 418433.451 95193.65966 4-Hydroxybenzoic acid 9580.760597 9485.668962 11341.13248 13633.88157 9089.921659 10092.66282 20457.09245 9075.839644 14512.31606 28185.51372 29889.74977 27242.50254 207.8246941 119.3887469 353.5276273 253.1727034 145.7418619 384.4852156 518.0023014 86292.17915 1206828.495 1889824.953 1898225.123 1607689.057 9,12,13-TriHOME 22712.56212 22141.57184 14855.23809 16029.47582 20576.19424 22910.9976 78719.57631 111479.1969 92657.81285 52139.24958 61189.87528 56852.65136 276859.5033 187577.156 163199.0385 175972.8384 123608.4116 148300.9138 112606.641 152340.1296 357590.7343 349000.7521 334671.019 87546.81279 alpha-Ketoisovaleric acid 27.10650606 24.15816375 43.2603831 35.61474183 0 0 104229.4478 60389.29971 44569.47085 36900.23777 69388.16962 63935.62772 7658.944658 8947.131659 6907.548821 7226.095159 5244.264247 6834.184531 57661.81337 60769.77613 173723.2962 188266.2147 152105.8859 31196.43189 Chenodeoxycholic acid 81501.9486 63453.10962 20690.60939 42504.12522 117494.6539 101023.646 3079805.362 3889104.653 3118867.688 2070559.966 1479340.881 2937850.791 29623502.72 19242640.23 28501121.24 23671763.44 33863177.64 29314398.65 77567.32713 91288.66773 296950.6126 270479.5154 235940.9791 41400.44862 Glutaric acid 4482.357899 4437.996219 5612.476699 6380.006525 4542.381168 4861.759614 23341.14863 17549.7058 13565.30386 14503.19399 13783.98635 16722.24088 9613.518696 5554.021853 13875.72289 8808.872366 3638.422639 10971.65779 0 0 0 0 0 0 Hydrocinnamic acid 4069.966555 4211.31613 5574.341917 4856.347379 4073.383613 3786.255932 34224.52239 34317.23194 29450.33806 32287.87268 48624.17567 53643.7334 15052.68578 17117.11809 12590.54312 7645.440141 10309.20349 10416.29933 61792.85909 88063.17401 232734.7467 201939.2476 216806.2828 33360.89998 Morphine 8439.003012 8967.871311 9820.167712 12224.27598 6741.512853 7317.974477 47744.50682 17024.31483 17767.20216 23652.07686 26815.46302 22203.39547 3823.870823 7461.674502 8968.434646 3937.186382 3126.102537 4290.531689 21740.54894 35753.02251 57892.87201 59775.43477 54967.88951 5711.251077 Phenylacetic acid 26975.685 23852.86084 30194.43311 29602.52301 25215.84926 24258.25182 95337.99523 90959.27679 89424.47566 108987.2762 100202.6956 87547.14059 38538.60516 50369.25483 33935.85504 25511.62234 47054.77034 58483.04801 21808.39397 16891.32784 108146.127 79250.07437 96872.85739 14042.89839 1-Hexadecanol 277831.3533 613176.327 342045.6126 503212.1986 468705.4452 932010.3738 1490423.585 2032017.937 1043684.235 896112.9939 861515.8282 381143.4063 2134843.516 2039682.771 2197707.882 2198750.916 2229419.329 2657705.344 106116.6867 117780.1852 334735.1167 316105.2684 250468.3311 69465.73506 4-ene-Valproic acid 1379.565359 3827.173074 2128.479588 1868.794985 2809.602965 5004.313127 100908.7758 95721.04534 94073.55452 108006.4096 98928.28659 133569.9224 83854.42616 85446.02037 97846.16929 94144.01181 48945.0281 71560.01355 133413.0852 188317.6853 446707.4959 921436.5074 506745.6837 709741.0821 Deoxyadenosine 32336.28525 31469.07885 40703.68106 45637.81532 41268.85884 42655.65859 20508.50581 14459.2387 16663.36994 19728.95679 22931.39403 17481.40116 3550.974409 5142.964947 3040.617479 2332.064911 4713.845131 3942.287728 0 0 0 0 0 0 Indole 0 0 0 0 0 0 233260.9336 172149.6717 214629.8496 267756.4993 250584.8003 309890.2538 149999.7746 117920.6311 111757.1441 178696.5797 136296.5126 129698.8614 16286.80272 4745.134639 34905.95277 24002.89234 20896.86591 3523.382233 Indoleacetic acid 17318.96541 11153.28722 20348.36596 31439.83154 19817.85133 24501.74119 13979.49208 8669.37682 12469.27628 14299.77308 15660.6154 14701.65822 8384.29455 5998.011634 8003.313764 7122.469551 5831.034962 8514.281049 0 0 0 0 0 0 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index  quantified m/z  PubChem ID KEGG Others 13-OxoODE 2113051.592 293.212 5283016 C16304 M-H 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid 1970236.316 407.28 3032296 C05488 M-H 4-Hydroxybenzoic acid 1694024.771 137.024 135 C00156 M-H 9,12,13-TriHOME 1443972.471 329.233 6443011 — M-H alpha-Ketoisovaleric acid 1353044.664 115.04 49 C00141 M-H Chenodeoxycholic acid 1284984.632 391.285 10133 C02528 M-H Glutaric acid 1163564.089 131.035 743 C00489 M-H Hydrocinnamic acid 1023896.439 149.061 107 C05629 M-H Morphine 937355.6197 286.144 5288826 C01516 M-H Phenylacetic acid 892656.329 135.045 999 C07086 M-H 1-Hexadecanol 2026609.958 243.268 2682 C00845 M+FA-H 4-ene-Valproic acid 1694687.39 141.092 6438227 — M+FA-H Deoxyadenosine 1258759.3 252.109 636 C00559 M+FA-H Indole 980762.7868 118.065 798 C00463 M+FA-H Indoleacetic acid 941496.4887 174.056 802 C00954 M+FA-H METABOLITES_END #END