#METABOLOMICS WORKBENCH catiapacifico_20200316_045902 DATATRACK_ID:1943 STUDY_ID:ST001349 ANALYSIS_ID:AN002244 PROJECT_ID:PR000919 VERSION 1 CREATED_ON April 7, 2020, 12:44 pm #PROJECT PR:PROJECT_TITLE Serum Metabolome of Simmental Dairy Cows Switched to High-Grain Diet during PR:PROJECT_TITLE Early Lactation PR:PROJECT_SUMMARY In dairy cows, early lactation is associated with an energy deficit that is PR:PROJECT_SUMMARY counteracted by increasing the amounts of grains in the diet. Yet, such diet PR:PROJECT_SUMMARY often increases the odds for cows to develop digestive and systemic metabolic PR:PROJECT_SUMMARY derailments, which can likely be detected as undesirable shifts in the serum PR:PROJECT_SUMMARY metabolome. The present study aimed to identify the metabolic signatures of the PR:PROJECT_SUMMARY serum metabolome of early lactation dairy cows fed high-grain diet. PR:INSTITUTE Institute of Animal Nutrition and Functional Plant Compounds PR:DEPARTMENT Department for Farm Animals and Veterinary Public Health PR:LABORATORY Christian Doppler Laboratory for Innovative Gut Health Concepts of Livestock PR:LAST_NAME Pacífico PR:FIRST_NAME Cátia PR:ADDRESS Veterinaerplatz 1 PR:EMAIL catia.pacifico@vetmeduni.ac.at PR:PHONE +436608389796 #STUDY ST:STUDY_TITLE Multiparous and Primiparous Simmental Dairy Cows ST:STUDY_SUMMARY Targeted ESI-LC-MS/MS-based metabolomics was used to characterize metabolic ST:STUDY_SUMMARY alterations in the serum of cows, according to parities and feeding phase. ST:INSTITUTE Institute of Animal Nutrition and Functional Plant Compounds ST:DEPARTMENT Department for Farm Animals and Veterinary Public Health ST:LABORATORY Christian Doppler Laboratory for Innovative Gut Health Concepts of Livestock ST:LAST_NAME Pacífico ST:FIRST_NAME Cátia ST:ADDRESS Veterinaerplatz 1 ST:EMAIL catia.pacifico@vetmeduni.ac.at ST:PHONE 06608389796 ST:TOTAL_SUBJECTS 24 ST:NUM_MALES - ST:NUM_FEMALES 24 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Bos taurus SU:TAXONOMY_ID 9913 SU:GENDER Female #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 - cow 11_Day 7 Day:7 | Group:control | Parity:primiparous Species=cow; Calving date=2018.05.18 SUBJECT_SAMPLE_FACTORS - cow 14_Day 7 Day:7 | Group:control | Parity:primiparous Species=cow; Calving date=2018.06.28 SUBJECT_SAMPLE_FACTORS - cow 2_Day 7 Day:7 | Group:control | Parity:primiparous Species=cow; Calving date=2018.05.09 SUBJECT_SAMPLE_FACTORS - cow 21_Day 7 Day:7 | Group:control | Parity:primiparous Species=cow; Calving date=2018.08.20 SUBJECT_SAMPLE_FACTORS - cow 1_Day 14 Day:14 | Group:control | Parity:multiparous Species=cow; Calving date=2018.05.08 SUBJECT_SAMPLE_FACTORS - cow 11_Day 14 Day:14 | Group:control | Parity:primiparous Species=cow; Calving date=2018.05.18 SUBJECT_SAMPLE_FACTORS - cow 12_Day 14 Day:14 | Group:control | Parity:multiparous Species=cow; Calving date=2018.05.16 SUBJECT_SAMPLE_FACTORS - cow 13_Day 14 Day:14 | Group:control | Parity:multiparous Species=cow; Calving date=2018.06.20 SUBJECT_SAMPLE_FACTORS - cow 14_Day 14 Day:14 | Group:control | Parity:primiparous Species=cow; Calving date=2018.06.28 SUBJECT_SAMPLE_FACTORS - cow 15_Day 14 Day:14 | Group:control | Parity:multiparous Species=cow; Calving date=2018.04.28 SUBJECT_SAMPLE_FACTORS - cow 2_Day 14 Day:14 | Group:control | Parity:primiparous Species=cow; Calving date=2018.05.09 SUBJECT_SAMPLE_FACTORS - cow 21_Day 14 Day:14 | Group:control | Parity:primiparous Species=cow; Calving date=2018.08.20 SUBJECT_SAMPLE_FACTORS - cow 22_Day 14 Day:14 | Group:control | Parity:multiparous Species=cow; Calving date=2018.06.22 SUBJECT_SAMPLE_FACTORS - cow 3_Day 14 Day:14 | Group:control | Parity:multiparous Species=cow; Calving date=2018.04.27 SUBJECT_SAMPLE_FACTORS - cow 4_Day 14 Day:14 | Group:control | Parity:multiparous Species=cow; Calving date=2018.02.28 SUBJECT_SAMPLE_FACTORS - cow 5_Day 14 Day:14 | Group:control | Parity:multiparous Species=cow; Calving date=2018.04.20 SUBJECT_SAMPLE_FACTORS - cow 1_Day 21 Day:21 | Group:control | Parity:multiparous Species=cow; Calving date=2018.05.08 SUBJECT_SAMPLE_FACTORS - cow 11_Day 21 Day:21 | Group:control | Parity:primiparous Species=cow; Calving date=2018.05.18 SUBJECT_SAMPLE_FACTORS - cow 12_Day 21 Day:21 | Group:control | Parity:multiparous Species=cow; Calving date=2018.05.16 SUBJECT_SAMPLE_FACTORS - cow 13_Day 21 Day:21 | Group:control | Parity:multiparous Species=cow; Calving date=2018.06.20 SUBJECT_SAMPLE_FACTORS - cow 14_Day 21 Day:21 | Group:control | Parity:primiparous Species=cow; Calving date=2018.06.28 SUBJECT_SAMPLE_FACTORS - cow 15_Day 21 Day:21 | Group:control | Parity:multiparous Species=cow; Calving date=2018.04.28 SUBJECT_SAMPLE_FACTORS - cow 2_Day 21 Day:21 | Group:control | Parity:primiparous Species=cow; Calving date=2018.05.09 SUBJECT_SAMPLE_FACTORS - cow 21_Day 21 Day:21 | Group:control | Parity:primiparous Species=cow; Calving date=2018.08.20 SUBJECT_SAMPLE_FACTORS - cow 22_Day 21 Day:21 | Group:control | Parity:multiparous Species=cow; Calving date=2018.06.22 SUBJECT_SAMPLE_FACTORS - cow 3_Day 21 Day:21 | Group:control | Parity:multiparous Species=cow; Calving date=2018.04.27 SUBJECT_SAMPLE_FACTORS - cow 4_Day 21 Day:21 | Group:control | Parity:multiparous Species=cow; Calving date=2018.02.28 SUBJECT_SAMPLE_FACTORS - cow 5_Day 21 Day:21 | Group:control | Parity:multiparous Species=cow; Calving date=2018.04.20 SUBJECT_SAMPLE_FACTORS - cow 1_Day 42 Day:42 | Group:control | Parity:multiparous Species=cow; Calving date=2018.05.08 SUBJECT_SAMPLE_FACTORS - cow 11_Day 42 Day:42 | Group:control | Parity:primiparous Species=cow; Calving date=2018.05.18 SUBJECT_SAMPLE_FACTORS - cow 12_Day 42 Day:42 | Group:control | Parity:multiparous Species=cow; Calving date=2018.05.16 SUBJECT_SAMPLE_FACTORS - cow 13_Day 42 Day:42 | Group:control | Parity:multiparous Species=cow; Calving date=2018.06.20 SUBJECT_SAMPLE_FACTORS - cow 14_Day 42 Day:42 | Group:control | Parity:primiparous Species=cow; Calving date=2018.06.28 SUBJECT_SAMPLE_FACTORS - cow 15_Day 42 Day:42 | Group:control | Parity:multiparous Species=cow; Calving date=2018.04.28 SUBJECT_SAMPLE_FACTORS - cow 2_Day 42 Day:42 | Group:control | Parity:primiparous Species=cow; Calving date=2018.05.09 SUBJECT_SAMPLE_FACTORS - cow 21_Day 42 Day:42 | Group:control | Parity:primiparous Species=cow; Calving date=2018.08.20 SUBJECT_SAMPLE_FACTORS - cow 22_Day 42 Day:42 | Group:control | Parity:multiparous Species=cow; Calving date=2018.06.22 SUBJECT_SAMPLE_FACTORS - cow 3_Day 42 Day:42 | Group:control | Parity:multiparous Species=cow; Calving date=2018.04.27 SUBJECT_SAMPLE_FACTORS - cow 4_Day 42 Day:42 | Group:control | Parity:multiparous Species=cow; Calving date=2018.02.28 SUBJECT_SAMPLE_FACTORS - cow 5_Day 42 Day:42 | Group:control | Parity:multiparous Species=cow; Calving date=2018.04.20 SUBJECT_SAMPLE_FACTORS - cow 16_Day 7 Day:7 | Group:treatment | Parity:primiparous Species=cow; Calving date=2019.05.27 SUBJECT_SAMPLE_FACTORS - cow 17_Day 7 Day:7 | Group:treatment | Parity:primiparous Species=cow; Calving date=2018.07.03 SUBJECT_SAMPLE_FACTORS - cow 23_Day 7 Day:7 | Group:treatment | Parity:primiparous Species=cow; Calving date=2018.08.04 SUBJECT_SAMPLE_FACTORS - cow 8_Day 7 Day:7 | Group:treatment | Parity:primiparous Species=cow; Calving date=2018.03.02 SUBJECT_SAMPLE_FACTORS - cow 10_Day 14 Day:14 | Group:treatment | Parity:multiparous Species=cow; Calving date=2018.04.11 SUBJECT_SAMPLE_FACTORS - cow 16_Day 14 Day:14 | Group:treatment | Parity:primiparous Species=cow; Calving date=2018.05.27 SUBJECT_SAMPLE_FACTORS - cow 17_Day 14 Day:14 | Group:treatment | Parity:primiparous Species=cow; Calving date=2018.07.03 SUBJECT_SAMPLE_FACTORS - cow 18_Day 14 Day:14 | Group:treatment | Parity:multiparous Species=cow; Calving date=2018.06.13 SUBJECT_SAMPLE_FACTORS - cow 19_Day 14 Day:14 | Group:treatment | Parity:multiparous Species=cow; Calving date=2018.06.07 SUBJECT_SAMPLE_FACTORS - cow 20_Day 14 Day:14 | Group:treatment | Parity:multiparous Species=cow; Calving date=2018.05.28 SUBJECT_SAMPLE_FACTORS - cow 23_Day 14 Day:14 | Group:treatment | Parity:primiparous Species=cow; Calving date=2018.08.04 SUBJECT_SAMPLE_FACTORS - cow 24_Day 14 Day:14 | Group:treatment | Parity:multiparous Species=cow; Calving date=2018.07.16 SUBJECT_SAMPLE_FACTORS - cow 6_Day 14 Day:14 | Group:treatment | Parity:multiparous Species=cow; Calving date=2018.04.23 SUBJECT_SAMPLE_FACTORS - cow 7_Day 14 Day:14 | Group:treatment | Parity:multiparous Species=cow; Calving date=2018.03.13 SUBJECT_SAMPLE_FACTORS - cow 8_Day 14 Day:14 | Group:treatment | Parity:primiparous Species=cow; Calving date=2018.03.02 SUBJECT_SAMPLE_FACTORS - cow 9_Day 14 Day:14 | Group:treatment | Parity:multiparous Species=cow; Calving date=2018.05.11 SUBJECT_SAMPLE_FACTORS - cow 10_Day 21 Day:21 | Group:treatment | Parity:multiparous Species=cow; Calving date=2018.04.11 SUBJECT_SAMPLE_FACTORS - cow 16_Day 21 Day:21 | Group:treatment | Parity:primiparous Species=cow; Calving date=2018.05.27 SUBJECT_SAMPLE_FACTORS - cow 17_Day 21 Day:21 | Group:treatment | Parity:primiparous Species=cow; Calving date=2018.07.03 SUBJECT_SAMPLE_FACTORS - cow 18_Day 21 Day:21 | Group:treatment | Parity:multiparous Species=cow; Calving date=2018.06.13 SUBJECT_SAMPLE_FACTORS - cow 19_Day 21 Day:21 | Group:treatment | Parity:multiparous Species=cow; Calving date=2018.06.07 SUBJECT_SAMPLE_FACTORS - cow 20_Day 21 Day:21 | Group:treatment | Parity:multiparous Species=cow; Calving date=2018.05.28 SUBJECT_SAMPLE_FACTORS - cow 23_Day 21 Day:21 | Group:treatment | Parity:primiparous Species=cow; Calving date=2018.08.04 SUBJECT_SAMPLE_FACTORS - cow 24_Day 21 Day:21 | Group:treatment | Parity:multiparous Species=cow; Calving date=2018.07.16 SUBJECT_SAMPLE_FACTORS - cow 6_Day 21 Day:21 | Group:treatment | Parity:multiparous Species=cow; Calving date=2018.04.23 SUBJECT_SAMPLE_FACTORS - cow 7_Day 21 Day:21 | Group:treatment | Parity:multiparous Species=cow; Calving date=2018.03.13 SUBJECT_SAMPLE_FACTORS - cow 8_Day 21 Day:21 | Group:treatment | Parity:primiparous Species=cow; Calving date=2018.03.02 SUBJECT_SAMPLE_FACTORS - cow 9_Day 21 Day:21 | Group:treatment | Parity:multiparous Species=cow; Calving date=2018.05.11 SUBJECT_SAMPLE_FACTORS - cow 10_Day 42 Day:42 | Group:treatment | Parity:multiparous Species=cow; Calving date=2018.04.11 SUBJECT_SAMPLE_FACTORS - cow 16_Day 42 Day:42 | Group:treatment | Parity:primiparous Species=cow; Calving date=2018.05.27 SUBJECT_SAMPLE_FACTORS - cow 17_Day 42 Day:42 | Group:treatment | Parity:primiparous Species=cow; Calving date=2018.07.03 SUBJECT_SAMPLE_FACTORS - cow 18_Day 42 Day:42 | Group:treatment | Parity:multiparous Species=cow; Calving date=2018.06.13 SUBJECT_SAMPLE_FACTORS - cow 19_Day 42 Day:42 | Group:treatment | Parity:multiparous Species=cow; Calving date=2018.06.07 SUBJECT_SAMPLE_FACTORS - cow 20_Day 42 Day:42 | Group:treatment | Parity:multiparous Species=cow; Calving date=2018.05.28 SUBJECT_SAMPLE_FACTORS - cow 23_Day 42 Day:42 | Group:treatment | Parity:primiparous Species=cow; Calving date=2018.08.04 SUBJECT_SAMPLE_FACTORS - cow 24_Day 42 Day:42 | Group:treatment | Parity:multiparous Species=cow; Calving date=2018.07.16 SUBJECT_SAMPLE_FACTORS - cow 6_Day 42 Day:42 | Group:treatment | Parity:multiparous Species=cow; Calving date=2018.04.23 SUBJECT_SAMPLE_FACTORS - cow 7_Day 42 Day:42 | Group:treatment | Parity:multiparous Species=cow; Calving date=2018.03.13 SUBJECT_SAMPLE_FACTORS - cow 8_Day 42 Day:42 | Group:treatment | Parity:primiparous Species=cow; Calving date=2018.03.02 SUBJECT_SAMPLE_FACTORS - cow 9_Day 42 Day:42 | Group:treatment | Parity:multiparous Species=cow; Calving date=2018.05.11 #COLLECTION CO:COLLECTION_SUMMARY Blood samples were collected before the morning feeding from the jugular vein of CO:COLLECTION_SUMMARY all animals using vacutainer tubes. Samples were allowed to clot at 25°C for 2 CO:COLLECTION_SUMMARY h and all tubes were then centrifuged at 2000 × g at 4°C for 15 min to CO:COLLECTION_SUMMARY separate serum. Serum was pipetted into 2 mL tubes and stored at -80°C for CO:COLLECTION_SUMMARY further analysis. CO:SAMPLE_TYPE Blood (serum) #TREATMENT TR:TREATMENT_SUMMARY The feed contained either no additive as a control (CON) or a mineral-based TR:TREATMENT_SUMMARY endotoxin binder (EB). #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Determination of the serum metabolome was carried out using a targeted SP:SAMPLEPREP_SUMMARY metabolomics approach based on the Biocrates MxP® Quant 500 kit. Ten μL SP:SAMPLEPREP_SUMMARY aliquots of the serum samples were processed according to the manufacturer’s SP:SAMPLEPREP_SUMMARY instructions. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY RP-LC-MS/MS CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 1290 CH:COLUMN_NAME - CH:COLUMN_TEMPERATURE 50 °C CH:SOLVENT_A 1 L of water + 2 mL of formic acid CH:SOLVENT_B 1 L of acetonitrile + 2 ml of formic acid #ANALYSIS AN:ANALYSIS_TYPE MS AN:DETECTOR_TYPE pulse counting detector AN:SOFTWARE_VERSION Analyst 1.6.3. AN:ACQUISITION_DATE 12.6.2019-14.6.2019 #MS MS:INSTRUMENT_NAME Sciex 6500+ QTrap MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS - #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS µM MS_METABOLITE_DATA_START Samples cow 11_Day 7 cow 14_Day 7 cow 2_Day 7 cow 21_Day 7 cow 1_Day 14 cow 11_Day 14 cow 12_Day 14 cow 13_Day 14 cow 14_Day 14 cow 15_Day 14 cow 2_Day 14 cow 21_Day 14 cow 22_Day 14 cow 3_Day 14 cow 4_Day 14 cow 5_Day 14 cow 1_Day 21 cow 11_Day 21 cow 12_Day 21 cow 13_Day 21 cow 14_Day 21 cow 15_Day 21 cow 2_Day 21 cow 21_Day 21 cow 22_Day 21 cow 3_Day 21 cow 4_Day 21 cow 5_Day 21 cow 1_Day 42 cow 11_Day 42 cow 12_Day 42 cow 13_Day 42 cow 14_Day 42 cow 15_Day 42 cow 2_Day 42 cow 21_Day 42 cow 22_Day 42 cow 3_Day 42 cow 4_Day 42 cow 5_Day 42 cow 16_Day 7 cow 17_Day 7 cow 23_Day 7 cow 8_Day 7 cow 10_Day 14 cow 16_Day 14 cow 17_Day 14 cow 18_Day 14 cow 19_Day 14 cow 20_Day 14 cow 23_Day 14 cow 24_Day 14 cow 6_Day 14 cow 7_Day 14 cow 8_Day 14 cow 9_Day 14 cow 10_Day 21 cow 16_Day 21 cow 17_Day 21 cow 18_Day 21 cow 19_Day 21 cow 20_Day 21 cow 23_Day 21 cow 24_Day 21 cow 6_Day 21 cow 7_Day 21 cow 8_Day 21 cow 9_Day 21 cow 10_Day 42 cow 16_Day 42 cow 17_Day 42 cow 18_Day 42 cow 19_Day 42 cow 20_Day 42 cow 23_Day 42 cow 24_Day 42 cow 6_Day 42 cow 7_Day 42 cow 8_Day 42 cow 9_Day 42 Factors Day:7 | Group:control | Parity:primiparous Day:7 | Group:control | Parity:primiparous Day:7 | Group:control | Parity:primiparous Day:7 | Group:control | Parity:primiparous Day:14 | Group:control | Parity:multiparous Day:14 | Group:control | Parity:primiparous Day:14 | Group:control | Parity:multiparous Day:14 | Group:control | Parity:multiparous Day:14 | Group:control | Parity:primiparous Day:14 | Group:control | Parity:multiparous Day:14 | Group:control | Parity:primiparous Day:14 | Group:control | Parity:primiparous Day:14 | Group:control | Parity:multiparous Day:14 | Group:control | Parity:multiparous Day:14 | Group:control | Parity:multiparous Day:14 | Group:control | Parity:multiparous Day:21 | Group:control | Parity:multiparous Day:21 | Group:control | Parity:primiparous Day:21 | Group:control | Parity:multiparous Day:21 | Group:control | Parity:multiparous Day:21 | Group:control | Parity:primiparous Day:21 | Group:control | Parity:multiparous Day:21 | Group:control | Parity:primiparous Day:21 | Group:control | Parity:primiparous Day:21 | Group:control | Parity:multiparous Day:21 | Group:control | Parity:multiparous Day:21 | Group:control | Parity:multiparous Day:21 | Group:control | Parity:multiparous Day:42 | Group:control | Parity:multiparous Day:42 | Group:control | Parity:primiparous Day:42 | Group:control | Parity:multiparous Day:42 | Group:control | Parity:multiparous Day:42 | Group:control | Parity:primiparous Day:42 | Group:control | Parity:multiparous Day:42 | Group:control | Parity:primiparous Day:42 | Group:control | Parity:primiparous Day:42 | Group:control | Parity:multiparous Day:42 | Group:control | Parity:multiparous Day:42 | Group:control | Parity:multiparous Day:42 | Group:control | Parity:multiparous Day:7 | Group:treatment | Parity:primiparous Day:7 | Group:treatment | Parity:primiparous Day:7 | Group:treatment | Parity:primiparous Day:7 | Group:treatment | Parity:primiparous Day:14 | Group:treatment | Parity:multiparous Day:14 | Group:treatment | Parity:primiparous Day:14 | Group:treatment | Parity:primiparous Day:14 | Group:treatment | Parity:multiparous Day:14 | Group:treatment | Parity:multiparous Day:14 | Group:treatment | Parity:multiparous Day:14 | Group:treatment | Parity:primiparous Day:14 | Group:treatment | Parity:multiparous Day:14 | Group:treatment | Parity:multiparous Day:14 | Group:treatment | Parity:multiparous Day:14 | Group:treatment | Parity:primiparous Day:14 | Group:treatment | Parity:multiparous Day:21 | Group:treatment | Parity:multiparous Day:21 | Group:treatment | Parity:primiparous Day:21 | Group:treatment | Parity:primiparous Day:21 | Group:treatment | Parity:multiparous Day:21 | Group:treatment | Parity:multiparous Day:21 | Group:treatment | Parity:multiparous Day:21 | Group:treatment | Parity:primiparous Day:21 | Group:treatment | Parity:multiparous Day:21 | Group:treatment | Parity:multiparous Day:21 | Group:treatment | Parity:multiparous Day:21 | Group:treatment | Parity:primiparous Day:21 | Group:treatment | Parity:multiparous Day:42 | Group:treatment | Parity:multiparous Day:42 | Group:treatment | Parity:primiparous Day:42 | Group:treatment | Parity:primiparous Day:42 | Group:treatment | Parity:multiparous Day:42 | Group:treatment | Parity:multiparous Day:42 | Group:treatment | Parity:multiparous Day:42 | Group:treatment | Parity:primiparous Day:42 | Group:treatment | Parity:multiparous Day:42 | Group:treatment | Parity:multiparous Day:42 | Group:treatment | Parity:multiparous Day:42 | Group:treatment | Parity:primiparous Day:42 | Group:treatment | Parity:multiparous CA 17.4 9.67 14.6 9.54 30.6 11.1 16.6 23.6 9.12 13.4 11.1 6.33 9.74 89.9 6.39 14.6 191 64.1 77.9 153 93.5 193 3.02 127 83.9 218 35.5 17.3 137 142 301 16 25.7 26.5 9.72 21 45.6 20.8 11.8 164 24.5 30.2 31.5 39.6 34 8.85 14.7 132 158 15.2 31.7 82.8 94.3 17.4 22.5 58.3 169 62.3 90.3 205 299 26.9 35.7 244 10.2 27.4 304 46.5 90.8 99.5 50 53.5 75.2 39.6 48.5 91.6 187 313 34.5 24.6 CDCA 0.209 0.119 0.116 0.067 0.362 0.129 0.284 0.294 0.088 0.143 0.106 0.129 0.387 2.02 0.218 0.117 4.2 1.15 1.25 4.17 3.67 5.4 0.079 4.17 2.41 4.93 0.338 0.191 4.87 3.87 15.7 0.351 0.623 0.524 0.158 0.512 1.08 0.634 0.296 2.88 0.215 0.254 0.288 0.919 0.444 0.109 0.247 5.11 3.18 0.135 0.371 1.8 2.03 0.185 0.668 0.725 7.37 2.8 2.3 9.38 6.37 0.906 0.717 6.25 0.115 0.59 7.85 0.547 3.01 2.94 0.907 1.04 1.23 0.941 1.7 2.53 7.34 13 0.887 0.734 DCA 0.652 0.22 0.423 0.208 1.48 0.252 0.704 0.771 0.175 0.548 0.301 0.249 0.61 5.08 0.296 0.467 6.51 2.11 4.39 8.21 5.37 9.61 0.06 5.21 3 9.26 1.12 0.725 4.07 5.75 19.8 0.385 0.759 1.3 0.334 0.548 1.25 0.674 0.437 6.72 0.575 0.817 1.7 2.21 1.2 0.265 0.563 4.8 4.91 0.368 0.916 3.83 8.01 0.625 1.05 3.56 11.5 3.03 4.94 8.17 6.36 1.34 1.25 8.91 0.28 1.78 7.57 1.73 3.13 3.44 1.13 1.41 2.08 0.765 2.33 4.19 8.93 15 0.852 0.841 GCA 9.44 9.04 20.6 10.4 12.3 11.4 7.24 19.4 3.34 15.1 11.2 5.69 2.55 34 20.1 12 6.94 14.3 8 11.2 3.69 17.9 2.65 5.53 1.96 14.3 10.7 15.3 6.27 20 10.9 6.43 5.34 10.8 8.12 3.61 2.05 3.51 7 17.4 18.9 15.1 12.1 12.7 31.1 4.69 11.4 5.75 3.25 13.2 11.9 6.61 11.3 10.8 2.68 27.6 6.07 6.3 18.1 7.33 7.75 10.2 6.39 5.03 6.16 6.13 3.4 17.4 8.61 8.13 8.43 5.21 2.43 8.75 3.81 4.17 7.79 6.85 4.37 4.83 GCDCA 0.673 0.829 1.11 0.693 0.6 0.85 0.448 1.33 0.221 1.02 0.851 0.534 0.267 2.88 1.75 0.839 0.569 1.04 0.967 1.13 0.516 2.78 0.237 0.606 0.304 1.84 1.36 1.1 0.581 2.6 2.04 0.36 0.755 0.889 0.734 0.288 0.307 0.369 1.08 2.47 1.26 0.893 0.401 1.1 1.8 0.393 0.955 0.771 0.309 0.806 1.43 0.645 0.934 0.642 0.244 1.63 0.936 0.687 2.28 1.73 1.33 0.949 0.612 0.621 0.437 0.518 0.505 1.07 1.03 0.89 0.805 0.727 0.281 1.07 0.428 0.418 1.57 1.23 0.512 0.462 GDCA 1.74 1.75 3.06 1.52 2.17 1.75 1.55 3.09 0.586 2.98 1.84 1.09 0.517 7.2 3.53 2.49 1.44 2.04 3.46 3.19 1.02 3.95 0.409 1.09 0.532 3.35 3.13 3.78 0.967 4.4 3.47 0.669 0.97 1.75 1.52 0.522 0.407 0.622 1.35 5.04 3.72 2.36 2.12 3.17 5.55 0.946 2.01 1.08 0.671 2.44 2.41 1.31 3.02 2.51 0.607 5.32 1.76 1.51 3.8 1.62 1.31 2.45 1.1 1.12 1.12 1.67 0.79 3.42 1.27 1.42 1.39 0.968 0.461 0.964 0.895 0.817 2.3 2.42 0.722 0.887 GLCA 0.077 0.081 0.093 0.095 0.078 0.071 0.084 0.125 0.053 0.095 0.084 0.079 0.037 0.233 0.142 0.147 0.149 0.126 0.115 0.204 0.094 0.226 0.028 0.103 0.042 0.213 0.156 0.214 0.13 0.287 0.222 0.105 0.059 0.087 0.116 0.06 0.054 0.071 0.102 0.413 0.112 0.153 0.053 0.209 0.243 0.056 0.129 0.113 0.1 0.096 0.137 0.106 0.14 0.148 0.065 0.177 0.156 0.099 0.357 0.21 0.208 0.123 0.115 0.082 0.084 0.091 0.18 0.149 0.17 0.158 0.191 0.096 0.067 0.138 0.096 0.09 0.199 0.248 0.143 0.107 GLCAS 0.002 0.001 0 0 0 0 0 0.001 0 0.003 0 0 0.001 0 0.004 0.005 0.018 0.004 0 0.007 0.004 0.016 0 0.009 0 0.009 0 0.003 0.008 0.006 0.009 0 0 0.005 0 0 0.002 0.003 0.005 0.014 0 0 0 0.002 0 0 0 0.006 0.012 0 0 0.005 0.003 0 0.002 0 0.007 0.002 0.004 0.015 0.017 0.002 0.003 0 0.002 0.003 0.012 0 0.004 0 0 0.004 0.008 0.005 0.004 0.005 0.013 0.012 0.003 0.004 TCA 4.72 6.16 11 10.3 4.38 5.89 3.05 5.58 2.53 10.6 8.76 4.18 0.722 15 19.3 5.45 2.21 4.37 2.17 1.79 2.06 7.44 2.46 2.4 0.911 5.48 6.91 11.6 2.25 8.77 4.1 1.37 4.27 6.75 7.54 2.08 0.843 2.49 6.79 11.2 10.4 8.28 10.1 5.21 9.15 3.15 5.81 2.32 1.62 11 9.55 1.05 3.52 7.73 0.824 15.2 2.78 2.49 8.34 3.05 2.78 8.59 5.83 1.67 5.19 2.47 1.1 14.3 3.43 3.61 4.94 2.53 1.1 5.36 2.34 1.86 3.81 4.72 1.55 1.99 TCDCA 0.401 0.573 0.695 1.06 0.225 0.53 0.245 0.281 0.222 0.897 0.705 0.537 0.087 1.86 2.73 0.431 0.063 0.228 0.275 0.064 0.249 0.596 0.409 0.184 0.126 0.305 1.28 1.05 0.084 0.694 0.402 0.063 0.581 0.517 0.676 0.134 0.097 0.196 1.37 1.3 1.48 0.613 0.363 0.326 0.943 0.34 0.479 0.174 0.079 1.22 1.46 0.113 0.188 0.609 0.072 0.964 0.135 0.164 0.883 0.43 0.151 1.16 0.64 0.185 0.442 0.221 0.1 1.25 0.263 0.249 0.296 0.353 0.098 0.664 0.179 0.161 0.332 0.159 0.133 0.149 TDCA 1.29 1.42 2.65 2.98 0.784 2 1.38 1.46 0.595 3.26 2.44 1.33 0.19 5.33 7.71 2 0.191 0.573 1.22 0.358 0.424 0.893 0.609 0.309 0.314 0.651 3.21 5.08 0.178 1.61 0.693 0.203 0.791 1.18 1.76 0.318 0.15 0.333 1.59 3.23 5.36 2.02 1.87 1.57 4.32 1.08 1.44 0.327 0.142 4.13 3.4 0.232 0.679 3.15 0.248 3.48 0.319 0.536 1.63 0.382 0.157 3.88 1.12 0.36 1.16 0.684 0.177 3.76 0.455 0.478 0.838 0.398 0.144 0.81 0.438 0.299 0.646 0.523 0.278 0.432 TLCA 0.038 0.03 0.032 0.042 0.023 0.032 0.029 0.035 0.015 0.067 0.037 0.026 0.011 0.16 0.11 0.066 0.026 0.031 0.031 0.037 0.029 0.095 0.027 0.025 0.013 0.043 0.087 0.093 0.021 0.081 0.084 0.018 0.04 0.024 0.042 0.014 0.014 0.024 0.057 0.198 0.078 0.071 0.018 0.033 0.11 0.025 0.066 0.036 0.018 0.055 0.102 0.025 0.028 0.053 0.007 0.069 0.049 0.019 0.115 0.053 0.045 0.056 0.045 0.024 0.042 0.032 0.017 0.074 0.03 0.032 0.039 0.033 0.013 0.039 0.031 0.023 0.049 0.052 0.016 0.014 AA 1.18 1.2 0.81 1.46 1.11 0.579 0.419 0.652 1.07 0.945 1.25 0.608 0.741 0.836 0.479 1.02 1.17 1 1.54 0.78 0.905 0.934 0.882 0.592 0.453 0.964 0.883 0.9 0.756 1.14 1.21 0.627 0.693 1.43 0.713 0.776 0.881 0.636 0.726 1.45 1.15 1.5 1.77 1.16 0.679 0.752 0.512 0.768 1.1 0.554 1.25 0.501 1.2 0.388 0.525 0.708 0.757 0.771 1.21 0.589 1.05 0.86 0.558 1.01 0.637 0.229 0.793 0.669 0.702 1.45 0.947 0.618 0.57 1.28 0.911 0.769 1.37 0.957 1.52 0.537 DHA 0.469 0.207 0.318 0.337 0.249 0.215 0.415 0.41 0.443 0.325 0.223 0.309 0.448 0.332 0.311 0.253 0.485 0.336 0.682 0.359 0.223 0.243 0.651 0.249 0.408 0.187 0.423 0.295 0.366 0.238 0.239 0.386 0.442 0.325 0.45 0.498 0.167 0.453 0.356 0.469 0.334 0.258 0.61 0.207 0.455 0.275 0.26 0.402 0.484 0.504 0.619 0.322 0.342 0.446 0.303 0.454 0.229 0.289 0.386 0.347 0.245 0.324 0.344 1.19 0.223 0.242 0.709 0.155 0.315 0.455 0.375 0.263 0.31 0.559 0.433 0.497 0.323 0.166 0.415 0.493 EPA 0.788 1.09 1.34 0.978 0.698 0.603 0.817 0.775 2.24 0.774 0.974 0.596 0.881 0.874 0.802 1.09 0.573 0.629 1.01 1.23 1.04 0.807 1.04 0.875 1.09 0.815 1.03 0.8 0.651 0.643 0.536 1.16 0.75 0.822 0.642 1.03 0.899 1.04 1.41 1.21 0.682 1.01 1.7 0.979 1.94 0.91 0.912 0.81 1.14 1.31 0.919 0.815 1.01 0.942 0.922 0.832 1.29 2.37 0.775 0.507 1.29 1.53 0.742 1.99 0.763 0.691 2.4 0.935 0.946 1.15 1.51 0.732 0.532 1.13 0.711 0.534 1 0.668 1.01 0.976 FA(12:0) 91.2 60.4 40.9 16.8 42.1 20.5 27.4 22.8 25.5 72.2 18.7 51.8 61 11.3 85 57 15.8 12.7 59.2 27.4 79.3 41.5 66 11.7 21.1 20.9 31.5 23.5 33 29.9 25.3 23.5 39.9 82.1 15.9 34.6 34.3 44.5 49.7 33.6 208 51.9 4.19 35.5 23.5 17.9 23.5 61.7 28.3 118 23.8 54 47.2 31.4 9.94 82.9 32.5 6.09 41.4 38.3 70.3 207 22.3 65.2 79.9 36.2 19.4 36 FA(14:0) 109 144 227 91.2 156 97.4 216 160 98.2 183 115 197 133 64.9 188 230 80.4 43.6 131 92.5 126 78 149 69.1 107 98.5 104 94.9 98.8 206 92.9 117 225 108 164 140 253 182 94 152 237 280 31.1 141 283 149 165 203 98.7 256 116 142 160 106 53.9 178 134 28 154 165 183 294 143 99.3 214 177 135 158 FA(16:0) 254 306 390 306 345 273 277 357 312 321 315 287 271 276 311 270 284 306 310 281 289 286 247 253 326 268 296 393 264 228 254 277 256 370 260 315 317 301 282 322 324 296 475 288 318 279 472 306 292 294 353 281 374 370 240 333 280 274 289 393 280 291 308 255 370 337 244 322 253 283 314 295 270 308 256 345 286 296 288 318 FA(18:0) 262 321 365 328 310 284 294 321 314 322 300 291 257 271 300 277 237 312 302 265 275 283 264 241 362 282 339 397 243 240 262 270 272 369 262 294 294 274 298 304 390 327 515 280 330 265 486 301 265 306 351 271 322 372 247 313 276 287 236 368 307 288 326 289 390 316 253 350 264 304 286 314 265 313 264 367 283 309 267 314 FA(18:1) 33.3 64.7 155 32.5 110 20 60.6 94.1 29.8 52.1 54 20.9 51.9 47.7 49.6 27.4 85.8 23 32.9 19.6 26.3 25.4 57.1 16.5 32.7 27.3 29.5 70.6 27 22.5 49.2 39.6 45.2 130 23.4 21.3 29.9 21.2 20.1 56.7 46.4 79.3 267 56.9 65 19 41.3 35.8 23.6 32.4 68.6 30.1 158 34.1 28.6 98.6 50.4 16.6 21.8 37.9 39.7 23.5 42 39 44.2 29.2 29.9 28.2 41.1 34.5 25.9 41.7 22.2 28.6 22.2 28.8 54 42.8 39.6 25.4 FA(18:2) 50.2 69.1 85.6 43.2 99.7 23.2 52.3 67.2 44.4 68 66.7 37.5 46.7 57.1 49.1 55.8 94.4 31 32.6 42.4 46.1 68.2 39.1 37.2 23.3 45.5 29.9 66.8 49.1 38.1 79.6 42.9 34.2 110 36 33.5 65.8 40.4 35.2 61.6 38.9 68.3 219 63.1 41.9 39.4 65.4 54.2 38.5 44.3 37.8 29.4 91.8 37.1 28 57 94.3 36.3 51.8 80 77.5 53.2 47 27.4 58 44.6 24.8 39.6 56.1 46.6 39.2 85.1 55 62.8 48.1 34 107 68.2 47.5 43.5 FA(20:1) 0.734 0.981 2.05 0.58 1.57 0.471 1.08 1.5 0.923 1.29 0.905 0.747 1.08 1.15 1.36 0.872 1.33 0.922 1.16 0.68 0.572 0.912 0.978 0.407 1.16 1.08 1.01 1.6 0.816 0.508 1.31 0.697 1.39 2.42 0.539 0 0.625 0.561 0.871 1.29 1.86 1.3 3.62 0.762 1.59 0.609 1.09 0.963 0.539 0.746 0 0.543 3.49 0.538 0.704 1.91 1.12 0.76 0.382 0.795 1.37 0.886 0.855 0.951 1.35 0.769 0.986 0.81 0.653 0.924 0.351 0.975 0.681 0.862 0.558 0.738 1.15 1.42 0.819 0.636 FA(20:2) 0.44 0.445 1.06 0.396 0.758 0.185 0.364 0.291 0.195 0.301 0.436 0.25 0.637 0.353 0.422 0.203 0.521 0.196 0.201 0.109 0.228 0.408 0.561 0.366 0.155 0.428 0.185 0.579 0.458 0.189 0.607 0.472 0.153 0.942 0.406 0.298 0.312 0.287 0.228 0.565 0.232 0.355 1.42 0.584 0.345 0.207 0.431 0.244 0.536 0.211 0.668 0.271 0.441 0.201 0.23 1.23 0.848 0.11 0.361 0.505 0.656 0.375 0.346 0.311 0.39 0.268 0.136 0.501 0.4 0.755 0.309 0.83 0.475 0.429 0.283 0.194 0.56 0.731 0.448 0.35 FA(20:3) 0.859 1.2 1.74 0.722 1.51 0.273 0.925 1.25 0.916 1.03 1.01 0.694 0.905 0.804 0.7 1.16 1.27 0.542 0.483 0.933 1.09 1.27 0 0.951 0.491 0.813 0.438 1.72 1.15 1.11 1.89 1.06 1.16 2.61 0.579 0.957 1.54 0.741 0.484 2.29 0 1 3.17 1.31 0 0.883 0.936 0.878 0.748 0.696 0.669 0.755 1.81 0.6 0.661 1.23 2.17 0.992 0.59 0.911 0.963 1.24 0.704 0 1.07 1.16 1.22 0.961 1.39 1.35 0.45 1.39 0.746 1.38 0.628 1.03 2.26 1.72 1.3 1.02 AconAcid 3.82 3.22 3.49 3.06 2.78 3.69 1.81 2.26 2.36 2.95 3.7 2.36 2.58 3.74 1.61 2.84 3.19 5.64 1.58 3.51 2.69 5.62 1.86 4.32 1.85 5.34 2.28 2.29 2.36 4 3.05 2.74 3.44 2.66 3.44 2.59 2.54 2.25 1.55 4.99 3.26 2.39 2.11 5.3 2.7 3.72 1.88 1.83 4.21 2.67 1.49 1.89 2.25 1.89 3.11 2.71 3.93 3.39 2.89 2.22 3.07 3.48 1.42 2.01 1.72 2.44 5.61 2.85 3.13 3.17 2.49 2.44 3.44 5.06 2.63 2.42 3.72 2.84 4.27 3.45 DiCA(12:0) 0.346 0.382 0.533 0.387 0.505 0.452 0.419 0.332 0.418 0.295 0.445 0.449 0.251 0.592 0.318 0.494 0.365 0.319 0.552 0.312 0.311 0.361 0.481 0.327 0.596 0.486 0.73 0.51 0.464 0.407 0.327 0.276 0.728 0.351 0.3 0.224 0.312 0.213 0.256 0.439 0.795 0.478 0.429 0.449 0.861 0.393 0.419 0.449 0.48 0.37 0.997 0.463 0.627 0.343 0.34 0.515 0.407 0.307 0.399 0.267 0.245 0.251 0.255 0.61 0.415 0.402 1.18 0.457 0.35 0.382 0.256 0.273 0.28 0.365 0.251 0.405 0.536 0.537 0.427 0.322 HipAcid 55.5 42.6 34.3 60.7 33.5 85.9 24.8 32.7 37.3 42 61.8 65 36.3 68.3 89.6 42.5 29.5 61.1 32 38.7 45.3 46.7 28.8 19.2 35.2 80 24.1 38.9 47.4 30.9 23.2 28.7 34.3 38 42.8 45.6 32.4 45.8 32.7 30.8 168 47.1 60.8 46 43.4 38.4 28.8 58 72.2 46.5 64 46.4 26.1 79.3 42.5 56.4 30.6 31.3 50.7 25 20.3 28.7 57.8 32.3 59.1 40.1 23.5 31.5 21.5 33.6 28.3 25 34.1 19.1 56.7 46.4 70.5 25.6 39.8 36.4 Lac 534 580 413 381 327 531 296 408 511 398 400 339 621 501 365 466 314 516 337 353 399 526 537 320 427 552 553 418 327 411 278 398 632 327 316 314 333 714 308 349 658 468 602 551 585 500 372 314 618 339 420 302 479 512 364 291 315 381 466 343 323 382 341 472 605 372 516 332 390 349 425 365 1373 420 370 423 399 639 372 385 OH-GlutAcid 0.732 0.938 0.798 1 0.961 0.843 0.809 0.769 0.633 0.798 0.768 0.922 0.827 0.85 0.608 0.916 0.896 0.806 0.955 0.916 0.659 1 1.14 0.784 0.997 1.02 0.976 0.764 0.787 0.647 0.724 0.817 1.15 0.834 0.753 0.591 0.808 0.72 0.488 0.969 1.23 0.738 0.739 1.03 1.21 0.834 0.64 0.777 0.962 0.65 1.03 0.567 0.649 0.731 0.581 0.638 0.875 0.668 0.972 0.773 0.712 0.797 0.6 1.08 0.72 0.918 1.18 0.681 0.823 0.602 0.616 0.765 0.772 0.877 0.737 0.645 0.783 0.753 0.759 0.859 Suc 3.54 4.28 3.18 3.1 3.34 2.76 2.92 3.15 2.85 3.07 3.58 3.62 3.26 3.66 2.56 3.68 3.35 2.98 2.84 4.12 3.16 3.93 3.18 3.41 2.97 4.27 3.02 3.19 3.02 2.89 2.96 3.21 3.27 2.86 3.36 2.14 3.31 3.13 1.96 4.36 3.6 3.11 3.33 4.45 3.07 3.28 2.7 2.75 3.88 2.08 3.05 2.66 2.1 2.38 2.23 2.56 3.55 2.95 4.08 3.57 3.2 3.49 3.15 3.1 2.94 3.55 3.48 3.3 3.63 2.24 2.31 3.4 3.32 3.79 3.33 2.98 3.46 3.39 3.4 3.68 Ind-SO4 2.6 2.15 2.3 1.62 2.24 2.05 1.17 1.62 1.88 1.38 2.96 2.76 2.26 2.57 1.6 2.73 2.65 3.36 0.727 2.82 2.09 1.82 1 3.24 1.5 3.3 0.938 3.01 2.64 2.83 2.33 2.55 1.34 2.11 2.68 3.5 2.19 1.92 1.59 2.57 0.86 2.58 1.43 2.15 1.06 1.88 2.38 1.49 2.35 2.39 1.17 2.26 2.41 2.15 1.98 1.74 2.81 2.65 2.9 1.53 2 2.23 1.55 1.15 3.42 2.96 1.35 2.09 1.96 2.81 2.86 2.14 2.23 3.73 2.74 2.53 3.36 2.72 2.59 2.5 p-Cresol-SO4 38.8 37.2 40.5 45.1 37 50.6 16.8 46.2 35.9 25.3 50.7 45 45.1 55.3 26.1 44.7 55.9 79 10.4 77.9 55 35.1 25.2 59.3 42.7 71.3 27 50.2 43.4 52.8 36.6 61.2 37.5 28.3 44 67 41.6 48.8 33.2 47.5 29.7 45.7 26.3 51.8 44.2 44.5 42 21 68.2 46.8 23.2 46.5 31.2 55.6 63.9 50.8 67.7 52.2 53.6 21.9 51.6 40.6 25.5 40.8 60.9 65.1 56 64.7 46.1 74.8 64.3 30 62.7 60.9 49.2 69.6 42.2 73 59.2 56.4 AbsAcid 0.011 0.011 0.009 0.008 0.006 0 0.017 0.014 0.007 0.006 0.024 0.006 0.013 0 0.019 0.013 0.011 0.008 0.05 0.011 0.008 0.012 0.033 0.006 0.022 0.006 0 0.015 0.024 0.007 0.018 0.015 0.018 0.006 0.012 0.029 0.012 0.006 0.025 0.014 0.041 0.008 0.015 0.013 0.019 0.012 0.021 0.011 0 0.029 0.03 0.022 0.029 0.011 0.016 0.029 0.011 0.012 0.012 0.006 0.006 0.007 0.02 0.031 0.006 0.006 0.066 0.012 0.014 0.011 0.023 0.005 0.011 0.007 0.011 0.009 0.006 0.013 0.008 0.015 DHEAS 1.63 1.69 1.55 1.62 1.68 1.55 1.51 1.53 1.58 1.7 1.58 1.57 1.57 1.7 1.55 1.62 1.64 1.52 1.35 1.6 1.54 1.61 1.31 1.63 1.3 1.72 1.3 1.71 1.51 1.53 1.43 1.45 1.24 1.58 1.56 1.41 1.6 1.65 1.58 1.6 1.36 1.54 1.7 1.62 1.29 1.68 1.75 1.62 1.61 1.64 1.33 1.6 1.47 1.52 1.45 1.52 1.68 1.56 1.66 1.57 1.65 1.54 1.53 1.39 1.64 1.67 1.38 1.65 1.59 1.48 1.5 1.61 1.69 1.52 1.67 1.45 1.57 1.63 1.56 1.5 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name CA CDCA DCA GCA GCDCA GDCA GLCA GLCAS TCA TCDCA TDCA TLCA AA DHA EPA FA(12:0) FA(14:0) FA(16:0) FA(18:0) FA(18:1) FA(18:2) FA(20:1) FA(20:2) FA(20:3) AconAcid DiCA(12:0) HipAcid Lac OH-GlutAcid Suc Ind-SO4 p-Cresol-SO4 AbsAcid DHEAS METABOLITES_END #END