#METABOLOMICS WORKBENCH guanningnan_20170919_043712 DATATRACK_ID:1239 STUDY_ID:ST001112 ANALYSIS_ID:AN001807 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 POSITIVE #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 PC(18:3(9Z,12Z,15Z)/20:4(8Z,11Z,14Z,17Z)) 12063.36277 123471.1475 156034.9929 1100689.523 1808295.032 534870.8803 2568820.415 7170255.946 1568695.996 5963380.245 11976341.43 7156529.369 11194505.49 5690869.198 7242254.525 11720173.51 30030708.22 12802967.75 11952968.53 2305736.445 5688324.387 8305399.824 6666728.553 13631165.66 2515748.419 7610717.661 18450234.84 15600706.99 12579.11828 175793.154 5295943.914 8722520.466 1503261.62 7574841.009 9190441.908 6008201.037 10093481.51 3884985.35 12186643.22 12329842.23 PE(24:0/15:0) 518243.2089 511225.3572 1585220.913 5299491.909 8483833.642 2848505.784 9784910.692 21188854.71 6248561.456 18543747.46 31125573.46 23824922.92 30046093.06 20038971.6 24950414.98 31282949.75 52358837.54 34264661.09 35024786.93 11850836.11 21660132.76 31839346.86 23807050.28 35072786.32 7155544.705 24624325.86 44601277.21 38087224 453342.0145 2427832.522 17767225.22 23076940.89 9041681.126 22359045.14 25620502.68 21854105.81 31262354.22 18746298.78 28708679.38 38834011.39 Glucosylceramide (d18:1/22:0) 5309.483212 3930.262172 313.201697 7950.761901 29025.9014 1392.969526 31133.80041 45648.84776 8056.935516 30782.39153 68864.93633 63530.50083 73492.31911 67844.08069 58369.07571 102712.2681 87010.59481 79604.49065 89393.68885 52919.47614 49244.50271 41927.46291 54297.37225 88756.53793 7557.665716 69715.08695 59336.66439 68176.4085 1172.872676 5.125941606 56609.19683 49509.28501 16101.70995 65408.51792 73566.20459 51459.52345 64096.63295 50631.32102 62527.43516 56134.16345 3-O-Sulfogalactosylceramide (d18:1/20:0) 253055.7433 230155.5828 663035.1484 1990356.024 2085567.535 833790.9765 2749700.302 2452870.175 1967200.19 2695970.918 4559280.118 3684230.959 4942979.756 4038299.593 3709490.822 4169186.74 3554493.208 3952202.51 2967800.479 1811520.714 4365276.943 4202964.455 3716761.076 4485646.588 1229907.21 4358678.545 4513124.414 3107516.81 60169.07053 893989.3199 3754905.487 3889534.436 2995331.417 4170102.176 3833110.857 3371723.477 3204551.339 2438575.201 2622966.482 4190600.369 DG(16:1(9Z)/20:4(5Z,8Z,11Z,14Z)/0:0) 767702.8379 1203108.972 702916.6602 396720.3111 229670.0629 848460.9731 247204.5231 482763.9868 554340.7845 243489.6606 74716.11594 165105.6024 55907.3322 245720.9392 61159.76729 13206.72947 86032.52291 403796.8842 109461.8705 569452.357 102661.656 83476.06065 82635.96723 9755.174036 142094.1916 35942.68176 47891.36968 86941.97954 756019.5489 478104.068 255195.9531 102741.4942 226597.1336 135650.389 83715.71717 153278.0156 156429.3665 467812.7081 91690.82284 75220.51745 LysoPC(P-16:0) 8919.592935 7689.278637 9219.094576 7102.480277 10148.95761 2455.237628 7842.899333 35090.08837 24465.382 23863.15639 8644.146237 22932.04003 33167.92633 12770.2571 36620.0956 17928.56015 52922.01044 86495.95558 63938.32873 29994.92424 39027.5158 33435.61592 32287.76892 23286.98262 22705.72707 30102.14588 117398.5528 90815.40739 13516.41862 38102.40158 37679.47549 43167.27407 31981.47281 15559.60362 37884.70611 22818.66236 89568.6093 73178.83435 38160.62335 116749.1972 PC(20:3(8Z,11Z,14Z)/P-16:0) 214185.2231 210776.8477 259741.3294 1032597.615 547551.0563 399756.3285 1360584.472 1723145.345 1531821.834 1349304.327 1548673.788 1700916.199 2147615.364 1365208.331 2204458.99 1962871.283 3210843.425 2976878.784 1906766.622 958074.7297 1986986.03 1904900.624 1485576.465 3286790.962 718061.46 2939400.255 3901536.836 2567702.803 81605.52476 437321.1437 1557363.573 2016891.422 1383782.473 1781335.816 2125398.605 1436166.044 2177780.657 1772444.496 1203896.359 3915378.577 LPA(16:0/0:0) 17688.40316 4521.51154 15661.15017 8698.689997 12286.72367 16213.25358 8637.672918 21573.34476 21014.07371 21345.50157 13052.28033 24792.63449 10410.30623 16721.23398 21089.46487 18920.79609 45370.94084 24415.81841 41928.96136 45171.54105 25719.46969 14472.26827 20706.20267 22571.13722 27779.08477 16543.5697 81762.93073 39214.19084 50465.03641 70827.38104 18874.09541 14525.83434 19536.66824 36745.44843 8702.627124 25374.82407 31163.30228 44158.17835 49858.11164 35670.07058 LPA(0:0/18:1(9Z)) 512773.3518 1702121.577 1374410.791 1783664.055 584874.6626 739878.1654 797687.6867 682429.0432 999775.8947 1082755.007 373945.6026 439028.8458 483450.3911 567213.4376 662883.9424 538069.9728 217051.7461 174033.1353 331746.7676 408124.5784 1015444.315 400492.3361 606243.5526 542468.7736 630593.134 242430.5711 265953.6073 193774.4274 433876.7791 252864.4079 513701.0501 738428.9577 274265.9785 651211.195 691559.0685 511640.2169 89607.30453 359828.5356 296102.6652 97863.5313 Vitamin A 265501.6877 417920.5859 149382.6896 160706.8593 142074.8631 170857.6414 92568.92376 96800.77379 80527.24013 96526.00133 109258.6832 64945.02195 41785.65633 107851.696 53847.76832 27270.16486 69613.50023 173663.4708 26525.8834 27819.02517 133858.8859 231855.0489 48466.66174 86870.39013 53380.39475 97465.75016 32705.45375 106710.7174 195883.8345 268528.5521 208897.3871 82016.41259 336092.5444 281953.3993 273285.6206 117164.4199 180940.2673 108098.6 146677.8268 250130.2282 PE(15:0/22:2(13Z,16Z)) 54850.17789 156939.1776 125623.1173 135998.9808 36672.05377 105382.7281 70652.71349 28626.70181 32787.34661 45197.21576 6425.229214 9182.445309 26579.92502 44423.29588 14922.78248 8695.690033 11801.04718 17890.07506 24191.85716 30364.38676 41828.15224 37799.13997 25794.21634 12758.18994 5940.682763 2924.679757 10620.77599 9696.36284 32014.35446 6774.562829 67916.8956 11727.91726 12212.8287 55284.39101 5664.034147 62091.11797 6093.370279 42524.86936 37448.75171 10474.73818 Allopregnanolone 125949.3618 53684.53118 102339.7132 81847.42313 86532.76936 69919.96681 145648.1368 149457.4188 78656.39769 75383.75996 196957.947 239638.1046 114995.8392 126287.4338 153126.7655 211889.794 317510.7892 232681.3239 205570.0669 169750.0554 153193.5485 183430.0487 193128.2618 122017.5457 185368.2987 207250.1794 305323.9312 301637.9624 153095.8769 225015.3688 94932.7871 201447.1942 102805.3999 155365.7588 145187.1797 140191.7037 273781.599 191081.4486 222318.4727 288458.0573 Docosapentaenoic acid 6737721.59 6911641.098 6020564.702 5165159.704 5437528.807 7899252.81 3369357.299 1663476.515 2630518.869 1939831.527 2208556.869 1333892.541 2388875.239 2267827.753 2245808.224 1477770.689 858449.5142 1177037.496 1140890.493 1458178.168 2068097.758 2534002.042 1351108.223 1671217.266 1412832.238 1726786.857 857942.8118 1366078.865 2208236.054 1996926.815 2850690.271 1391703.642 2618678.562 2224125.166 2190538.833 2124227.971 1112394.144 1323818.812 1281695.792 1150673.472 PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/P-18:1(9Z)) 81588.25386 70599.21084 154741.105 87301.35617 72968.55052 80799.14545 80625.46899 452640.8014 111235.0603 153818.7258 214565.513 534778.0952 103730.6976 95675.2061 680321.4619 650506.0733 653474.9069 285132.745 583911.7597 405001.1673 188211.1758 203770.3731 927580.4195 764071.1483 619972.5221 152858.0051 911345.6908 276305.0917 319605.7834 190087.0857 214949.5253 654152.5107 140776.2371 356806.8909 191999.9721 453324.5645 326149.5568 539019.3898 635009.8742 221318.0044 LysoPC(O-18:0) 634335.8721 1486407.733 1026733.896 1681464.614 700239.6225 1433822.358 440568.0193 450908.9166 1565979.785 879734.9021 233544.4088 212904.7918 234709.8016 280158.1233 245324.1862 146350.1123 239791.9075 195391.822 294760.7094 408260.754 436682.3124 292619.8992 255090.5244 525697.9145 237444.4882 232283.7263 272103.4545 206903.6537 1071223.16 301562.55 1163701.502 384312.9422 492063.5039 601232.9248 449711.0781 481968.1691 294894.0023 589933.9526 496883.8793 363898.685 7-Dehydrocholesterol 19841.92755 26678.97936 56977.66623 22303.38801 18353.49731 25105.69791 23898.809 65405.27238 10723.54245 5750.710443 43296.3948 130225.5204 31562.47023 42671.65836 205026.5757 210518.5117 68633.75301 22001.02243 89164.7197 70791.23724 49629.07912 71256.27563 230180.9707 175494.0735 82028.47703 51549.32306 82658.45853 27445.59189 23865.87905 17080.93617 97883.27112 130219.3477 51067.46791 144482.5495 56901.42075 209878.861 26006.13187 183552.1226 57370.26859 34777.94639 20a,22b-Dihydroxycholesterol 54983.847 62520.14324 98721.22569 60213.25454 48901.87982 67323.70969 74538.99557 206869.2228 74466.21911 60023.53315 95975.27972 166596.4484 87269.75365 100423.1652 248556.0085 295096.6931 190998.3883 94753.87184 217150.7518 199652.8535 99109.32322 125343.8393 312737.1402 252410.2374 149560.0638 100370.5264 225834.8773 127234.4098 70125.81688 86907.95165 175448.53 183889.8061 120235.1868 218537.5282 134308.6083 307705.5663 97624.69208 399476.228 125543.4564 108279.5577 PS(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 1295.497056 5496.70986 1830.857802 21311.50073 2520.163609 5998.382569 3494.952065 133175.1509 2176.643169 7348.634415 52110.48573 172828.0558 11090.8424 2813.302212 234967.1264 377524.7139 407806.529 18632.30184 203495.9768 19442.72158 14995.51909 15472.62934 339895.0559 331030.7006 197522.7412 3320.71332 378754.1597 62035.37918 5136.785691 11955.72372 19353.5652 283201.025 20823.90987 93823.11548 18810.42897 128268.376 22941.87794 79091.55108 349192.1968 50441.90194 22b-Hydroxycholesterol 114163.9857 89005.45108 178209.6936 137308.507 116754.0841 106129.4303 207748.2905 381176.7267 156812.1963 145676.689 253298.211 385053.299 200695.8213 236379.1375 486663.5465 601605.9263 443632.3373 275323.6345 504226.824 378198.3639 202704.8957 304571.7496 587330.3153 440910.7035 254286.6699 259785.1687 538052.8474 286477.1383 163241.7347 168270.5506 338409.2138 347561.1595 185420.9971 410816.0301 205526.307 586289.1444 307534.8979 759854.3176 258026.4284 303757.8153 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z HMDB.ID KEGG ID PS(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 9.40065 818.538653 HMDB10167 C02737 PC(18:3(9Z,12Z,15Z)/20:4(8Z,11Z,14Z,17Z)) 10.08676667 804.5510829 HMDB08214 C00157 Glucosylceramide (d18:1/22:0) 10.65038333 784.6641882 HMDB04974 C01190 PE(24:0/15:0) 10.3092 828.5496353 HMDB09714 C00350 7-Dehydrocholesterol 9.231266667 367.3381032 HMDB00032 C01164 LysoPC(P-16:0) 11.05093333 462.3362788 HMDB10407 C04230 3-O-Sulfogalactosylceramide (d18:1/20:0) 10.7145 818.5772976 HMDB12315 C06125 PC(20:3(8Z,11Z,14Z)/P-16:0) 11.14328333 768.5867408 HMDB08422 C00157 22b-Hydroxycholesterol 9.6734 425.3419445 HMDB04035 C05502 20a,22b-Dihydroxycholesterol 9.370833333 401.3428231 HMDB06763 C05501 Vitamin A 8.47425 287.2389371 HMDB00305 C00473 LPA(0:0/18:1(9Z)) 8.41345 454.2912657 HMDB07851 C00416 Docosapentaenoic acid 8.929033333 353.2483666 HMDB06528 C16513 DG(16:1(9Z)/20:4(5Z,8Z,11Z,14Z)/0:0) 10.76193333 637.4823018 HMDB07141 C00165 PE(15:0/22:2(13Z,16Z)) 8.632433333 780.5485442 HMDB08909 C00350 LysoPC(O-18:0) 9.068183333 532.3767821 HMDB11149 C04317 Allopregnanolone 8.66 301.25 HMDB01449 C13712 PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/P-18:1(9Z)) 8.96 854.55 HMDB08754 C00157 LPA(16:0/0:0) 7.29 411.25 HMDB07853 C00416 METABOLITES_END #END