#METABOLOMICS WORKBENCH guanningnan_20170919_043712 DATATRACK_ID:1239 STUDY_ID:ST001112 ANALYSIS_ID:AN001808 PROJECT_ID:PR000743 VERSION 1 CREATED_ON December 11, 2018, 8:55 pm #PROJECT PR:PROJECT_TITLE The nutrition value of fish fillet is related to fish maturation or fish age PR:PROJECT_TYPE metabolomic PR:PROJECT_SUMMARY With the improvement of living standards, people’s demand for food nutrient is PR:PROJECT_SUMMARY getting higher and higher. Fish is one kind of protein-rich food and is PR:PROJECT_SUMMARY increasingly favored by consumers. It has been well recognized that flesh PR:PROJECT_SUMMARY composition of fish is closely related to its maturation and growth stages, but PR:PROJECT_SUMMARY few researches have explored these differences. Besides, hormone residues in PR:PROJECT_SUMMARY fish after artificial inducing reproduction also attract consumers’ concern. PR:PROJECT_SUMMARY In this study, we try to address these concerns by using a combination of PR:PROJECT_SUMMARY transcriptomics and metabolomics analysis to identify the key pathways, genes, PR:PROJECT_SUMMARY and metabolites regulation which may affect flesh nutrition of one typical PR:PROJECT_SUMMARY aquaculture species in China, blunt snout bream (Megalobrama amblycephala). PR:INSTITUTE Key Laboratory of Agricultural Animal Genetics, Breeding and Reproduction of PR:INSTITUTE Ministry of Education PR:DEPARTMENT molecular biology PR:LABORATORY Key Laboratory of Agricultural Animal Genetics PR:LAST_NAME guan PR:FIRST_NAME ningnan PR:ADDRESS College of Fisheries,Huazhong Agricultural University 1 Shizishan Road Hongshan PR:ADDRESS District Wuhan, Hubei PR:EMAIL ningnan06@163.com PR:PHONE +8613007100773 PR:FUNDING_SOURCE National Natural Science Foundation of China PR:PROJECT_COMMENTS none PR:PUBLICATIONS none PR:CONTRIBUTORS Shiming-Wan, Bowen-Zhao, Laifang-Zhou, Weizhuo-Zhang #STUDY ST:STUDY_TITLE The nutrition value of fish fillet is related to fish maturation or fish age? ST:STUDY_TITLE Integrated analysis of transcriptomics and metabolomics in blunt snout bream ST:STUDY_TITLE (Megalobrama amblycephala) ST:STUDY_SUMMARY With the improvement of living standards, people’s demand for food nutrient is ST:STUDY_SUMMARY getting higher and higher. Fish is one kind of protein-rich food and is ST:STUDY_SUMMARY increasingly favored by consumers. It has been well recognized that flesh ST:STUDY_SUMMARY composition of fish is closely related to its maturation and growth stages, but ST:STUDY_SUMMARY few researches have explored these differences. Besides, hormone residues in ST:STUDY_SUMMARY fish after artificial inducing reproduction also attract consumers’ concern. ST:STUDY_SUMMARY In this study, we try to address these concerns by using a combination of ST:STUDY_SUMMARY transcriptomics and metabolomics analysis to identify the key pathways, genes, ST:STUDY_SUMMARY and metabolites regulation which may affect flesh nutrition of one typical ST:STUDY_SUMMARY aquaculture species in China, blunt snout bream (Megalobrama amblycephala). ST:INSTITUTE Key Laboratory of Agricultural Animal Genetics, Breeding and Reproduction of ST:INSTITUTE Ministry of Education ST:LAST_NAME guan ST:FIRST_NAME ningnan ST:ADDRESS College of Fisheries,Huazhong Agricultural University 1 Shizishan Road Hongshan ST:ADDRESS District Wuhan, Hubei ST:EMAIL ningnan06@163.com ST:PHONE +8613007100773 #SUBJECT SU:SUBJECT_TYPE Fish SU:SUBJECT_SPECIES Megalobrama amblycephala SU:TAXONOMY_ID 75352 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS F16FTSCCKF1231_I-QtQyN008 M-GroupIII_8 age(years):2 | mature:Yes | spawned:No | hormone treatment:No Phenotype=2 years old sexually mature females without hormones treatment; Group=tagged as group Ⅲ SUBJECT_SAMPLE_FACTORS F16FTSCCKF1231_I-QtQyN008 M-GroupIII_12 age(years):2 | mature:Yes | spawned:No | hormone treatment:No Phenotype=2 years old sexually mature females without hormones treatment; Group=- SUBJECT_SAMPLE_FACTORS F16FTSCCKF1231_I-QtQyN008 M-GroupIII_17 age(years):2 | mature:Yes | spawned:No | hormone treatment:No Phenotype=2 years old sexually mature females without hormones treatment; Group=- SUBJECT_SAMPLE_FACTORS F16FTSCCKF1231_I-QtQyN008 M-GroupIII_21 age(years):2 | mature:Yes | spawned:No | hormone treatment:No Phenotype=2 years old sexually mature females without hormones treatment; Group=- SUBJECT_SAMPLE_FACTORS F16FTSCCKF1231_I-QtQyN008 M-GroupIII_25 age(years):2 | mature:Yes | spawned:No | hormone treatment:No Phenotype=2 years old sexually mature females without hormones treatment; Group=- SUBJECT_SAMPLE_FACTORS F16FTSCCKF1231_I-QtQyN008 M-GroupIII_30 age(years):2 | mature:Yes | spawned:No | hormone treatment:No Phenotype=2 years old sexually mature females without hormones treatment; Group=- SUBJECT_SAMPLE_FACTORS F16FTSCCKF1231_I-QtQyN008 M-GroupIII_34 age(years):2 | mature:Yes | spawned:No | hormone treatment:No Phenotype=2 years old sexually mature females without hormones treatment; Group=- SUBJECT_SAMPLE_FACTORS F16FTSCCKF1231_I-QtQyN008 M-GroupIII_39 age(years):2 | mature:Yes | spawned:No | hormone treatment:No Phenotype=2 years old sexually mature females without hormones treatment; Group=- SUBJECT_SAMPLE_FACTORS F16FTSCCKF1231_I-QtQyN008 M-GroupIII_43 age(years):2 | mature:Yes | spawned:No | hormone treatment:No Phenotype=2 years old sexually mature females without hormones treatment; Group=- SUBJECT_SAMPLE_FACTORS F16FTSCCKF1231_I-QtQyN008 M-GroupIII_47 age(years):2 | mature:Yes | spawned:No | hormone treatment:No Phenotype=2 years old sexually mature females without hormones treatment; Group=- SUBJECT_SAMPLE_FACTORS F16FTSCCKF1231_I-QtQyN008 M-GroupIV_9 age(years):2 | mature:Yes | spawned:Yes | hormone treatment:Yes Phenotype=2 years old sexually mature females after successfully spawning; Group=tagged as group Ⅳ SUBJECT_SAMPLE_FACTORS F16FTSCCKF1231_I-QtQyN008 M-GroupIV_13 age(years):2 | mature:Yes | spawned:Yes | hormone treatment:Yes Phenotype=2 years old sexually mature females after successfully spawning; Group=- SUBJECT_SAMPLE_FACTORS F16FTSCCKF1231_I-QtQyN008 M-GroupIV_18 age(years):2 | mature:Yes | spawned:Yes | hormone treatment:Yes Phenotype=2 years old sexually mature females after successfully spawning; Group=- SUBJECT_SAMPLE_FACTORS F16FTSCCKF1231_I-QtQyN008 M-GroupIV_22 age(years):2 | mature:Yes | spawned:Yes | hormone treatment:Yes Phenotype=2 years old sexually mature females after successfully spawning; Group=- SUBJECT_SAMPLE_FACTORS F16FTSCCKF1231_I-QtQyN008 M-GroupIV_26 age(years):2 | mature:Yes | spawned:Yes | hormone treatment:Yes Phenotype=2 years old sexually mature females after successfully spawning; Group=- SUBJECT_SAMPLE_FACTORS F16FTSCCKF1231_I-QtQyN008 M-GroupIV_31 age(years):2 | mature:Yes | spawned:Yes | hormone treatment:Yes Phenotype=2 years old sexually mature females after successfully spawning; Group=- SUBJECT_SAMPLE_FACTORS F16FTSCCKF1231_I-QtQyN008 M-GroupIV_35 age(years):2 | mature:Yes | spawned:Yes | hormone treatment:Yes Phenotype=2 years old sexually mature females after successfully spawning; Group=- SUBJECT_SAMPLE_FACTORS F16FTSCCKF1231_I-QtQyN008 M-GroupIV_40 age(years):2 | mature:Yes | spawned:Yes | hormone treatment:Yes Phenotype=2 years old sexually mature females after successfully spawning; Group=- SUBJECT_SAMPLE_FACTORS F16FTSCCKF1231_I-QtQyN008 M-GroupIV_44 age(years):2 | mature:Yes | spawned:Yes | hormone treatment:Yes Phenotype=2 years old sexually mature females after successfully spawning; Group=- SUBJECT_SAMPLE_FACTORS F16FTSCCKF1231_I-QtQyN008 M-GroupIV_48 age(years):2 | mature:Yes | spawned:Yes | hormone treatment:Yes Phenotype=2 years old sexually mature females after successfully spawning; Group=- SUBJECT_SAMPLE_FACTORS F16FTSCCKF1231_I-QtQyN008 M-GroupI_6 age(years):1 | mature:No | spawned:No | hormone treatment:Yes Phenotype=one year old immature M. amblycephala females; Group=tagged as group Ⅰ SUBJECT_SAMPLE_FACTORS F16FTSCCKF1231_I-QtQyN008 M-GroupI_10 age(years):1 | mature:No | spawned:No | hormone treatment:Yes Phenotype=one year old immature M. amblycephala females; Group=- SUBJECT_SAMPLE_FACTORS F16FTSCCKF1231_I-QtQyN008 M-GroupI_14 age(years):1 | mature:No | spawned:No | hormone treatment:Yes Phenotype=one year old immature M. amblycephala females; Group=- SUBJECT_SAMPLE_FACTORS F16FTSCCKF1231_I-QtQyN008 M-GroupI_19 age(years):1 | mature:No | spawned:No | hormone treatment:Yes Phenotype=one year old immature M. amblycephala females; Group=- SUBJECT_SAMPLE_FACTORS F16FTSCCKF1231_I-QtQyN008 M-GroupI_23 age(years):1 | mature:No | spawned:No | hormone treatment:Yes Phenotype=one year old immature M. amblycephala females; Group=- SUBJECT_SAMPLE_FACTORS F16FTSCCKF1231_I-QtQyN008 M-GroupI_28 age(years):1 | mature:No | spawned:No | hormone treatment:Yes Phenotype=one year old immature M. amblycephala females; Group=- SUBJECT_SAMPLE_FACTORS F16FTSCCKF1231_I-QtQyN008 M-GroupI_32 age(years):1 | mature:No | spawned:No | hormone treatment:Yes Phenotype=one year old immature M. amblycephala females; Group=- SUBJECT_SAMPLE_FACTORS F16FTSCCKF1231_I-QtQyN008 M-GroupI_36 age(years):1 | mature:No | spawned:No | hormone treatment:Yes Phenotype=one year old immature M. amblycephala females; Group=- SUBJECT_SAMPLE_FACTORS F16FTSCCKF1231_I-QtQyN008 M-GroupI_41 age(years):1 | mature:No | spawned:No | hormone treatment:Yes Phenotype=one year old immature M. amblycephala females; Group=- SUBJECT_SAMPLE_FACTORS F16FTSCCKF1231_I-QtQyN008 M-GroupI_45 age(years):1 | mature:No | spawned:No | hormone treatment:Yes Phenotype=one year old immature M. amblycephala females; Group=- SUBJECT_SAMPLE_FACTORS F16FTSCCKF1231_I-QtQyN008 M-GroupII_7 age(years):2 | mature:No | spawned:No | hormone treatment:Yes Phenotype=two years old immature M. amblycephala females; Group=tagged as group Ⅱ SUBJECT_SAMPLE_FACTORS F16FTSCCKF1231_I-QtQyN008 M-GroupII_11 age(years):2 | mature:No | spawned:No | hormone treatment:Yes Phenotype=two years old immature M. amblycephala females; Group=- SUBJECT_SAMPLE_FACTORS F16FTSCCKF1231_I-QtQyN008 M-GroupII_15 age(years):2 | mature:No | spawned:No | hormone treatment:Yes Phenotype=two years old immature M. amblycephala females; Group=- SUBJECT_SAMPLE_FACTORS F16FTSCCKF1231_I-QtQyN008 M-GroupII_20 age(years):2 | mature:No | spawned:No | hormone treatment:Yes Phenotype=two years old immature M. amblycephala females; Group=- SUBJECT_SAMPLE_FACTORS F16FTSCCKF1231_I-QtQyN008 M-GroupII_24 age(years):2 | mature:No | spawned:No | hormone treatment:Yes Phenotype=two years old immature M. amblycephala females; Group=- SUBJECT_SAMPLE_FACTORS F16FTSCCKF1231_I-QtQyN008 M-GroupII_29 age(years):2 | mature:No | spawned:No | hormone treatment:Yes Phenotype=two years old immature M. amblycephala females; Group=- SUBJECT_SAMPLE_FACTORS F16FTSCCKF1231_I-QtQyN008 M-GroupII_33 age(years):2 | mature:No | spawned:No | hormone treatment:Yes Phenotype=two years old immature M. amblycephala females; Group=- SUBJECT_SAMPLE_FACTORS F16FTSCCKF1231_I-QtQyN008 M-GroupII_37 age(years):2 | mature:No | spawned:No | hormone treatment:Yes Phenotype=two years old immature M. amblycephala females; Group=- SUBJECT_SAMPLE_FACTORS F16FTSCCKF1231_I-QtQyN008 M-GroupII_42 age(years):2 | mature:No | spawned:No | hormone treatment:Yes Phenotype=two years old immature M. amblycephala females; Group=- SUBJECT_SAMPLE_FACTORS F16FTSCCKF1231_I-QtQyN008 M-GroupII_46 age(years):2 | mature:No | spawned:No | hormone treatment:Yes Phenotype=two years old immature M. amblycephala females; Group=- #COLLECTION CO:COLLECTION_SUMMARY The gonads of fish were collected to identify its sex of 1-year-old fish by CO:COLLECTION_SUMMARY traditional histological analysis and the muscle samples were only selected from CO:COLLECTION_SUMMARY the females (group Ⅰ). As to 2-year-old M. amblycephala, the muscle samples CO:COLLECTION_SUMMARY were firstly collected from individuals, and then the gonads were collected to CO:COLLECTION_SUMMARY do the histological analysis. Individuals with ovary development before stage CO:COLLECTION_SUMMARY Ⅴ were recognized as non-mature females (group Ⅱ), while individuals with CO:COLLECTION_SUMMARY ovary development at stage Ⅴdwere recognized as mature females (group ⅡI). CO:COLLECTION_SUMMARY For group IV, the individuals which normally spawned during artificial CO:COLLECTION_SUMMARY reproduction, were put back to tank and then muscle samples were collected after CO:COLLECTION_SUMMARY 24 hours. For each group, muscle samples from 10 individuals were collected. CO:COLLECTION_SUMMARY After the collection, muscle samples were frozen in liquid nitrogen immediately CO:COLLECTION_SUMMARY and then transferred them into -80℃ for further study. CO:SAMPLE_TYPE Muscle and Gonad tissue #TREATMENT TR:TREATMENT_SUMMARY Samples were divided into four groups: 1-year-old immature M. amblycephala TR:TREATMENT_SUMMARY females (group Ⅰ), 2-year-old immature M. amblycephala females (group Ⅰ), TR:TREATMENT_SUMMARY 2-year-old mature females before the injection of hormones (group Ⅲ) and TR:TREATMENT_SUMMARY 2-year-old females after 24 hours of their successfully spawning by injecting TR:TREATMENT_SUMMARY oxytocin (group ⅣanThe artificial oxytocin implementation procedure was as TR:TREATMENT_SUMMARY follows. Firstly, the fish were intraperitoneally injected with a luteinizing TR:TREATMENT_SUMMARY hormone-releasing hormone from the basal part of the pectoral fin (LRH-A2) (1 TR:TREATMENT_SUMMARY µg/kg fish body weight). After 10 h, the second injection was given (0.5 ml/kg TR:TREATMENT_SUMMARY body weight) (each ml contained LRH-A2 4 µg, human chorionic gonadotropin (HCG) TR:TREATMENT_SUMMARY 500 U, and domperidone (DOM) 5 mg of solution). #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Muscle tissues about 25 mg from each individual were homogenized in 800 µL cold SP:SAMPLEPREP_SUMMARY methanol and water (v/v = 1:1) using a Qiagen Tissue-Lyser (Retsch GmBH, SP:SAMPLEPREP_SUMMARY Germany). 400 µL supernatant was collected after centrifugation (25000 g, 4 SP:SAMPLEPREP_SUMMARY °C, 10 min). The supernatant in the eppendorf tube was removed and the sediment SP:SAMPLEPREP_SUMMARY in the tube was dried. Homogenized the sediment again in 800 µL cold SP:SAMPLEPREP_SUMMARY dichloromethane and methanol (v/v = 3:1), after centrifuging and then collected SP:SAMPLEPREP_SUMMARY 200 µL supernatant for QC (quality control) sample (25000 g, 4 °C, 10 min). SP:SAMPLEPREP_SUMMARY The supernatant was evacuated under vacuum, re-collected 100µL supernatant SP:SAMPLEPREP_SUMMARY after centrifugation (25000 g, 4 °C, 10 min) for subsequent detection. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE LC-MS CH:INSTRUMENT_NAME Waters CH:COLUMN_NAME ion information #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Waters Synapt G2 XS QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS none MS_METABOLITE_DATA_START Samples M-GroupI_6 M-GroupI_10 M-GroupI_14 M-GroupI_19 M-GroupI_23 M-GroupI_28 M-GroupI_32 M-GroupI_36 M-GroupI_41 M-GroupI_45 M-GroupII_7 M-GroupII_11 M-GroupII_15 M-GroupII_20 M-GroupII_24 M-GroupII_29 M-GroupII_33 M-GroupII_37 M-GroupII_42 M-GroupII_46 M-GroupIII_8 M-GroupIII_12 M-GroupIII_17 M-GroupIII_21 M-GroupIII_25 M-GroupIII_30 M-GroupIII_34 M-GroupIII_39 M-GroupIII_43 M-GroupIII_47 M-GroupIV_9 M-GroupIV_13 M-GroupIV_18 M-GroupIV_22 M-GroupIV_26 M-GroupIV_31 M-GroupIV_35 M-GroupIV_40 M-GroupIV_44 M-GroupIV_48 Factors age(years):1 | mature:No | spawned:No | hormone treatment:Yes age(years):1 | mature:No | spawned:No | hormone treatment:Yes age(years):1 | mature:No | spawned:No | hormone treatment:Yes age(years):1 | mature:No | spawned:No | hormone treatment:Yes age(years):1 | mature:No | spawned:No | hormone treatment:Yes age(years):1 | mature:No | spawned:No | hormone treatment:Yes age(years):1 | mature:No | spawned:No | hormone treatment:Yes age(years):1 | mature:No | spawned:No | hormone treatment:Yes age(years):1 | mature:No | spawned:No | hormone treatment:Yes age(years):1 | mature:No | spawned:No | hormone treatment:Yes age(years):2 | mature:No | spawned:No | hormone treatment:Yes age(years):2 | mature:No | spawned:No | hormone treatment:Yes age(years):2 | mature:No | spawned:No | hormone treatment:Yes age(years):2 | mature:No | spawned:No | hormone treatment:Yes age(years):2 | mature:No | spawned:No | hormone treatment:Yes age(years):2 | mature:No | spawned:No | hormone treatment:Yes age(years):2 | mature:No | spawned:No | hormone treatment:Yes age(years):2 | mature:No | spawned:No | hormone treatment:Yes age(years):2 | mature:No | spawned:No | hormone treatment:Yes age(years):2 | mature:No | spawned:No | hormone treatment:Yes age(years):2 | mature:Yes | spawned:No | hormone treatment:No age(years):2 | mature:Yes | spawned:No | hormone treatment:No age(years):2 | mature:Yes | spawned:No | hormone treatment:No age(years):2 | mature:Yes | spawned:No | hormone treatment:No age(years):2 | mature:Yes | spawned:No | hormone treatment:No age(years):2 | mature:Yes | spawned:No | hormone treatment:No age(years):2 | mature:Yes | spawned:No | hormone treatment:No age(years):2 | mature:Yes | spawned:No | hormone treatment:No age(years):2 | mature:Yes | spawned:No | hormone treatment:No age(years):2 | mature:Yes | spawned:No | hormone treatment:No age(years):2 | mature:Yes | spawned:Yes | hormone treatment:Yes age(years):2 | mature:Yes | spawned:Yes | hormone treatment:Yes age(years):2 | mature:Yes | spawned:Yes | hormone treatment:Yes age(years):2 | mature:Yes | spawned:Yes | hormone treatment:Yes age(years):2 | mature:Yes | spawned:Yes | hormone treatment:Yes age(years):2 | mature:Yes | spawned:Yes | hormone treatment:Yes age(years):2 | mature:Yes | spawned:Yes | hormone treatment:Yes age(years):2 | mature:Yes | spawned:Yes | hormone treatment:Yes age(years):2 | mature:Yes | spawned:Yes | hormone treatment:Yes age(years):2 | mature:Yes | spawned:Yes | hormone treatment:Yes 9,10-Epoxyoctadecenoic acid 152436.5494 182212.7848 216293.6256 232076.7393 150046.4126 701894.106 159585.9236 250845.74 218127.0106 325541.1832 575550.1961 1356367.931 213722.5209 205585.2145 669707.5139 699382.7397 679477.9544 437236.8073 3108182.969 1398528.857 294522.6246 171271.7311 1270184.233 275694.4586 3462298.059 325606.8891 1278067.329 755370.265 641809.6602 159873.8461 197844.5286 406031.4233 250144.5706 376189.2896 180415.311 3096134.709 268312.8096 1059550.097 1032438.694 249391.0601 LysoPC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 26939.79038 16762.05693 13731.98381 22853.05538 31293.47469 17831.55309 22466.17245 14274.46393 31935.45293 24992.97021 10489.00628 6673.319738 12863.08634 16248.13009 9579.316618 3452.380418 6821.938781 14823.67468 10214.35838 13701.99246 13369.16405 18580.49117 7769.417344 9071.475761 8929.404125 21413.04606 7122.051325 11928.38821 7680.807982 19851.21814 13433.12381 5539.398079 20571.54785 6487.646716 11101.66221 9693.205998 18329.69375 10226.83667 8278.501782 19848.74968 11,14,17-Eicosatrienoic acid 26311.52416 8162.326206 3721.470346 17988.00404 32969.59883 24029.72286 31920.05908 7062.529024 31646.23539 19804.8139 7368.374148 4580.676429 11006.8622 8569.860727 4742.869137 5823.12106 2844.307457 13607.07213 6438.156693 6266.3134 6990.937634 9696.346955 2823.119557 5717.298298 4606.471484 33518.72391 4755.933746 18120.48576 200.0514303 15945.37631 12714.01106 9275.448762 45545.82997 8280.66202 9498.158813 4455.308361 41967.61412 5206.984997 7244.977995 45948.98405 3a,21-Dihydroxy-5b-pregnane-11,20-dione 55495.73795 75085.06901 68687.79544 70381.84847 77485.13788 89466.38692 49784.18303 66728.2721 102813.1085 89510.83785 18331.92787 17864.4523 37683.82312 46037.2425 40716.01297 12624.46236 35692.08066 39283.37611 64032.55347 78008.75657 29984.94377 24225.69574 28428.93664 23342.67562 22861.09025 18795.32502 28886.49935 33605.31703 90566.74981 42034.31195 34096.30153 11536.2672 23204.25418 48123.28278 22012.61828 54284.98159 27717.64402 97441.14188 45085.89897 17476.47 Lactosylceramide (d18:1/16:0) 27795.11578 15424.88983 8076.712012 19871.79948 34996.43778 36607.4376 20157.01527 7397.984902 48092.03045 30728.89689 3357.263654 3235.066847 2220.106869 2975.181157 665.100813 3671.736469 4092.87715 2267.000069 962.5431993 2407.615632 2413.819973 880.961786 1080.055994 714.8761217 4634.281767 1424.589545 3881.248952 1465.743467 11265.6787 2022.098954 1442.345029 5002.354151 4365.818089 2245.799102 3154.031599 1072.839644 6294.857271 3764.961286 1664.988905 2459.447345 Eicosapentaenoic acid 29489085.57 35999418.63 33067115.7 38360116.78 47217245.35 46744386.78 28071501.23 26354866.04 59308800.98 50293101.42 11883542.99 8745522.061 23612115.27 24852409.7 13582741.6 7505168.598 17729725.71 20556288.72 26402134.39 29409943.97 12658017.78 12765387.35 7879534.666 11008530.28 4986164.75 9569949.999 13037624.34 18589509.69 48207247.99 22018618.58 15210456.33 4474277.852 12422767.36 17287132.48 11761125.59 17722335.45 17002054.5 24270310.31 20367356.16 11953419.37 Alpha-Linolenic acid 9609332.846 7740323.774 8295819.37 13798022.39 10541694.49 14326578.9 6917440.415 8619408.128 12562391.88 12683976.52 3908614.863 2875052.299 4428674.675 4998789.529 5675808.069 2358351.545 4075306.976 7884965.747 7001767.967 8371145.754 4681716.546 5030584.283 3126115.591 3586645.34 2880272.988 3661013.196 3697489.068 5462085.956 11100314.9 5999718.113 5369490.356 2752279.805 5026611.813 6559965.685 3740694.784 6175066.445 6502617.527 7480909.083 6723621.957 5260001.049 Adrenic acid 2052.730145 12651.04217 7156.141332 342.5783867 7591.008772 3859.728083 10900.66086 1021.892186 5167.779307 4923.014803 1622.542845 675.5469159 573.2639595 798.7800881 332.7421189 883.0306787 900.5450258 3946.4161 404.7460979 1139.732339 1076.001436 2500.745289 891.4655456 1142.189183 1462.366802 22829.60414 1181.672099 6858.362949 14189.71465 2428.731031 4093.487261 3351.944769 27534.1319 368.0609847 3099.156389 640.4614223 19640.7031 929.5966473 1497.266534 33424.18007 Pregnenolone 209483.1995 187750.3894 188788.5855 206420.0552 346752.5508 281899.8756 146050.3216 174857.7705 438164.0984 407850.488 32841.50975 15509.80901 92964.38636 73691.71546 20003.69326 12084.18588 24456.90551 31335.85017 45512.45454 53212.78179 19398.48421 15450.75439 12318.50728 13593.73431 11998.59875 15073.16195 19736.07306 21303.38209 69620.188 24672.57102 31799.34012 12374.48904 26868.19781 17678.05362 20542.49536 18331.15581 43987.41751 32700.43954 43023.60476 13504.53251 PC(22:4(7Z,10Z,13Z,16Z)/16:0) 911756.9056 2651552.442 1448160.629 2120377.907 1398464.78 2142133.763 654177.4474 808045.9576 1937687.846 1591844.536 192580.3896 188288.9371 537663.9314 851274.7312 545565.0477 68324.71072 244431.3321 813995.843 841965.0331 1530861.112 729131.1871 387158.3897 133103.676 213528.9722 65287.38435 164738.1849 295298.2236 219651.6317 2297402.169 792214.0242 748899.3298 61101.51256 401708.8965 798954.4784 163830.4859 645481.1721 185053.1022 1254764.564 486947.8871 109542.8041 Docosahexaenoic acid 47269061.43 55093125.57 46909919.34 54255257.77 63316189.14 60609359.09 36590545.23 43278896.78 76030611.31 68793175.57 17506734.11 12994728.21 24172709.33 32463976.79 20694507.22 11623893.5 21303866.61 24667397.71 27077497.8 35650380.17 14514336.46 20744703.62 13004332 16075944.88 9356341.851 14310428.67 18666002.61 21466550.91 53962217.51 35895613.02 23657374.95 10405060.9 23413651.98 17580026.9 15642590.25 21097287.87 29187019.01 22923833.28 27908742.34 21305296.67 PA(P-16:0e/18:2(9Z,12Z)) 2239800.599 2642883.112 2250872.083 2544032.359 3245677.167 3057010.61 1274770.669 1574095.843 4063915.363 3452536.419 343110.1991 81353.24486 696633.6506 840539.3581 409233.0931 55827.77969 253855.764 511804.5684 499431.7361 1170162.917 207554.2979 457819.4322 75797.46291 182830.4951 50961.59303 135896.8513 160537.6334 350283.8065 2128030.635 935721.2083 616122.3284 43093.72591 473255.6634 369098.7686 244613.8209 396749.295 563214.1256 480132.9552 580761.7069 276770.0026 Dehydroepiandrosterone sulfate 24850.19068 24366.85184 23432.60234 17923.97449 19450.41494 19094.14163 10745.62082 11682.66485 19415.17029 17379.31743 8779.340899 12814.153 8630.795875 9613.399986 6912.9741 436.9500522 3011.761058 6407.321551 5382.779276 8073.611971 9554.970211 8045.322043 6838.394948 4561.185833 1635.211354 2173.343389 3502.439541 5244.862412 10208.89404 4401.689563 13740.55647 3235.028501 9757.38179 9999.808137 2900.482671 9004.701607 7192.456027 9400.616118 8475.716852 2464.533394 TG(16:0/16:0/18:1(9Z))[iso3] 41663.0065 43887.03982 42611.17365 46258.37563 37183.55652 47261.16796 29284.48522 27895.62876 46570.26062 39866.2069 17690.6283 13066.5341 17006.52041 22972.5934 16336.11331 10574.70737 18004.96058 23674.04667 21576.28157 21879.51233 18537.14784 21598.55928 15842.7503 18572.06977 5175.777021 11871.01389 14661.72028 25389.75832 36217.52162 26254.10111 31881.67267 11764.80443 15683.37859 18725.36414 16183.4958 22888.92584 24673.86015 25973.93736 25521.40576 25244.35706 Pregnanediol-3-glucuronide 45225.0128 40102.61565 26486.90814 32378.22468 43296.79541 48906.02919 22665.47703 20455.17926 37245.39134 29714.42317 12750.27135 13681.79216 15568.35741 10160.05597 12821.77385 9185.191353 8994.958394 15879.18166 9473.676442 12430.23452 13606.83563 14252.93732 8373.663335 11178.81584 10721.68677 21720.70772 8288.859967 13453.99121 35286.0662 36202.92229 21442.11698 11561.03905 39985.89046 18199.20417 14777.27345 11846.80817 21352.2125 13120.80534 12752.72462 26857.99893 PE(15:0/20:4(5Z,8Z,11Z,14Z)) 7411.76155 15283.83735 10038.16084 4635.421436 8860.267354 12612.21344 3421.735019 2871.268361 12366.18839 5433.813991 524.1747074 1163.141314 630.5583608 1979.606057 1390.923008 693.7992906 415.3863343 1383.25656 1697.879153 793.1146229 1404.360867 1198.731295 1106.086269 1364.729989 1959.977984 614.2583275 1504.764083 558.7954918 4473.113683 1342.419756 2728.265513 731.6046969 921.8987373 3080.645399 714.4713272 2099.16716 1487.784037 3979.88278 1163.597497 615.734379 DG(18:1(9Z)/20:4(5Z,8Z,11Z,14Z)/0:0) 7534.852546 12607.52614 9198.908289 7432.111477 8142.476684 18534.10782 8316.51579 9362.394362 18492.71497 12339.27838 5406.971866 3567.44422 4395.881898 2417.710111 3261.305734 1742.232839 1967.809457 6325.377191 2321.146167 3395.051243 3974.49657 3240.108819 582.3850405 2905.576621 1893.552973 2277.94153 2589.124986 4079.647133 12826.45182 6490.836216 9618.144489 1444.840092 7337.067028 10269.66015 4247.369421 6154.605582 2325.046275 10388.92649 4367.916012 4377.59674 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z HMDB.ID KEGG ID 9,10-Epoxyoctadecenoic acid 295.2298509 7.683433333 HMDB04701 C14825 Alpha-Linolenic acid 277.2191028 8.51065 HMDB01388 C06427 LysoPC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 602.3012733 8.14705 HMDB10404 C04230 Eicosapentaenoic acid 301.2191619 8.482083333 HMDB01999 C06428 TG(16:0/16:0/18:1(9Z))[iso3] 867.7232989 9.03785 HMDB05360 C00422 Docosahexaenoic acid 327.234686 8.67425 HMDB02183 C06429 Dehydroepiandrosterone sulfate 367.1611768 8.845683333 HMDB01032 C04555 PC(22:4(7Z,10Z,13Z,16Z)/16:0) 808.5808984 8.65995 HMDB08626 C00157 11,14,17-Eicosatrienoic acid 305.2508069 8.367783333 HMDB60039 C16522 Pregnanediol-3-glucuronide 531.27215 9.166433333 HMDB10318 C03033 DG(18:1(9Z)/20:4(5Z,8Z,11Z,14Z)/0:0) 677.4884879 9.430033333 HMDB07228 C00165 Adrenic acid 331.2665368 8.539216667 HMDB02226 C16527 PA(P-16:0e/18:2(9Z,12Z)) 655.4694691 8.67425 HMDB11155 C15647 Pregnenolone 315.2350652 8.631383333 HMDB00253 C01953 PE(15:0/20:4(5Z,8Z,11Z,14Z)) 760.4661197 9.166433333 HMDB08904 C00350 Lactosylceramide (d18:1/16:0) 896.5786904 8.467783333 HMDB06750 C01290 3a,21-Dihydroxy-5b-pregnane-11,20-dione 347.2249309 8.467783333 C05478 METABOLITES_END #END