#METABOLOMICS WORKBENCH catiapacifico_20200316_045902 DATATRACK_ID:1943 STUDY_ID:ST001349 ANALYSIS_ID:AN002243 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 POSITIVE 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 Ala 260 307 253 160 153 248 193 305 333 267 252 224 180 194 212 264 236 213 150 259 279 256 182 201 224 175 214 241 282 238 143 248 300 225 292 204 229 262 223 162 363 203 190 257 210 299 176 179 272 220 225 196 167 237 150 210 194 234 203 250 200 173 243 258 211 236 181 208 205 274 220 159 246 207 225 236 239 253 211 266 Arg 87.5 89.5 60.5 55.6 63 110 58.1 87.8 85.9 84.6 65.2 69.1 69.2 69.4 49.4 90 67.1 73.3 49.9 80 104 69.9 67.1 73.9 137 48.5 84 74.1 185 80.1 94.5 82.6 145 85.8 76.4 75.4 103 67.1 108 54.4 60.6 74.6 78.6 75.3 73.2 91.2 72.5 72.8 76.3 62 86.5 84.5 64.5 79.1 84.7 59.1 78.2 110 63.2 96.9 78 102 108 80.6 81.4 86.7 82.2 69.6 43.4 102 88.9 129 61.7 77.1 99.7 146 51.4 94.4 102 87.3 Asn 50 53.2 53.6 35.2 76.5 54.8 133 57.6 55 52.9 56.4 46.6 34.5 42.8 44.1 70.6 53.7 39.2 30.6 74.1 53.9 68 49.3 39.1 55.4 56.6 52.2 55.2 61.6 49.9 47.6 48 101 42 52 35.3 40.5 81.5 37.8 37.6 53.3 42.4 27.7 46.2 58.7 63.4 53.4 47.3 61.6 43.4 47.6 42.5 46.1 61.1 64.7 37.2 58.6 59.4 48.5 49.8 70.5 54.6 57.5 58.9 39.5 54.4 47.6 51 45.7 61.2 71 48.1 36.2 45 48 66.8 40.7 66 54.4 54.3 Asp 15 11.5 13.1 11.2 11.5 11.3 17.6 16.9 13.4 11.9 13.4 10.2 9.94 12.7 13.3 11.6 12.5 12.4 11 13.9 15 19.1 8.16 13.8 11.9 7.02 19.8 10.2 12.8 12.2 8.58 8.76 11.7 11.5 9.21 12.2 7.53 14.3 12 6.14 14.7 16 8.03 12.2 14.5 11.6 8 12 10.8 13.2 10.2 14.2 12.8 11.3 12.1 17.5 9.34 12.6 9.26 19.2 9.24 13.9 14 11.5 12 10.8 9.96 15.2 9.31 19.3 8.18 8.04 9.66 14.5 8.71 8.35 13.3 15.2 12.5 17.8 Cys 34.1 44.6 36.5 41 35.3 38.4 30.4 51.1 42.5 53.8 25.6 54.8 48.3 44.4 59.4 52.6 48.1 48.5 43.1 51.9 48.2 66.6 39.2 56.9 62.7 55.9 62 51.9 57.3 45.4 45.5 49.2 50.4 64.1 48.5 69.9 62.7 52.7 76.3 56.7 35.2 29.4 49.2 33.6 43.9 40 35.2 45.8 52.9 52.2 47.9 50.5 36.8 36.7 39.1 36.3 58 47.7 42 58.7 44.4 55.5 48.6 57.2 38.7 43.8 48.7 37.4 58 55.1 38.3 50.8 38.7 65.6 48.3 57.7 60.9 54.9 55.6 55.8 Gln 289 352 293 321 179 308 296 619 367 292 302 339 231 296 277 309 304 282 238 551 374 282 206 309 376 263 298 354 401 256 350 404 413 243 299 299 280 226 355 293 256 331 241 254 360 380 346 221 386 391 290 364 207 358 310 246 328 319 429 287 395 435 297 426 252 331 227 291 394 391 363 260 273 355 283 437 290 352 375 404 Glu 42.9 53.9 44.8 55.1 51.1 57.1 39.5 53.3 56.4 44.6 43 63.8 38.1 40.4 31 42 39.9 53 44.8 48.7 70.2 51.9 52.9 83 59.2 35.9 40.4 28.8 34.4 42.8 34.2 43.9 49.2 44.1 41.4 69.5 32.1 37.5 30.1 23.6 50.4 32.9 27.1 39.9 37.7 43.4 38.4 47.1 55.7 42.4 42.4 28.8 44.5 27.1 57.7 40.3 47.5 52.4 41.2 54.4 44.8 51.5 37.4 40.9 45.8 42.7 43.8 41.2 30.3 53.4 33.8 52.7 44.3 39.2 39.1 31.5 47.8 38.7 48.7 40.3 Gly 352 246 435 241 293 332 356 414 272 268 146 265 377 409 339 419 453 303 342 348 328 294 216 435 455 310 159 367 327 326 445 310 374 275 253 169 432 190 388 437 399 354 465 388 406 365 256 395 505 282 387 550 417 322 294 536 539 292 200 413 510 279 491 620 191 323 413 341 458 410 267 254 203 258 432 208 352 456 341 371 His 17 59.1 70 67.9 39.1 17.2 17.6 35.7 46.2 32.3 64 42.6 43.9 57.3 42.3 53.8 66.8 19.6 47.2 44.7 37.3 54.3 37.5 80.4 66.3 84.4 64.7 64.9 59.3 44.1 60.7 29.6 66.4 39.7 58.8 58.5 48.6 48.7 135 61.6 47.3 53.6 37.9 43.3 94 53.1 36.7 49.2 35 38.3 71.2 49.9 56.8 33.6 32.5 51.9 57.4 55 44.3 53.3 58.2 92.4 52.9 95 53.4 56.2 66.3 65.3 58.5 57.6 61.3 49.9 56.2 79.3 59.6 71.7 49.8 72.7 59.6 69 Ile 86.3 132 104 77.6 89.6 103 115 111 142 93 98.1 108 78.5 90.5 90.1 127 110 99 82.4 105 140 138 111 103 105 85 97.9 122 158 105 179 106 168 145 126 113 126 120 116 90.1 118 94.1 86.2 80 91 117 102 81.5 79.8 98.7 92.4 98.7 83.4 99.6 112 76.4 111 129 94.7 107 110 121 121 110 110 115 91.8 91.8 50.4 137 127 112 87.5 121 135 138 114 102 106 86.3 Leu 86.6 136 112 96.4 88 94.2 103 110 142 106 106 123 81.1 101 101 132 118 78.8 87.8 101 133 140 120 108 116 91.7 111 128 192 107 190 119 172 170 124 122 145 122 139 95.8 109 102 109 93 102 130 97.9 79.7 92.6 106 91.2 91 89.8 106 110 75.5 113 147 98.2 115 123 133 133 117 125 118 85.3 86.3 54.1 133 133 134 106 160 150 152 117 120 133 99.2 Lys 88.4 106 80.4 57.4 64.2 78.2 76.5 106 126 77.2 70.3 87.1 63.7 75.3 73.9 102 73.7 73.6 44.7 86.7 120 89.6 79.3 89 124 66.7 103 105 104 91.7 116 88.2 153 106 81.9 92 109 81.8 118 63.3 68.8 75.8 81 72.6 75.4 90.1 70.7 70 78.4 81 79 83.7 71.7 75.2 96.3 60.8 91.5 86.6 74.9 92 78.1 126 108 88.1 80 86.3 59.5 68.2 48.5 107 80 97.1 69.5 138 108 111 77.4 91.6 103 84.1 Met 28.2 34.8 28.9 26.7 21.5 30.8 21.4 29.1 38.2 30.8 28.9 30.6 25.5 23.6 25 27.9 27.2 26.1 17.3 34.1 36.5 29.1 26.6 28.7 37.1 26.8 26.8 25.5 34.6 28.1 27.4 34.5 48.6 29.6 26.9 35.3 28.4 32.9 36.7 23 34.4 25.8 27.3 29.4 29.4 28.6 25.3 27.6 23.9 30.7 27.4 24.9 20.3 26 30.2 27.8 33.4 32.6 21.4 27.1 24.6 35 30.6 29.1 22.3 29.6 25.4 35.4 16.3 34.5 27.7 34.5 15.3 33.2 31.3 42.5 21.6 50.5 31 35.1 Phe 48.2 59.2 61.7 50.7 48.6 61 61.6 64.5 69.2 70.4 52.2 75.3 38 55 51.9 60.9 51.6 46 49.2 63 73.4 70.2 75.4 54.8 61.8 52.1 61.6 59.7 72.6 50.5 58.6 58.1 84.7 72.2 58.3 55.4 61.9 60.4 59.7 50.1 67.6 56.7 49.7 56 68.7 58.2 56.3 60.7 49.1 64.5 50.8 60.7 59.9 69 50.1 45.1 63.8 73.3 58.8 64.1 62 63 49.6 74.1 89 63.2 48.5 53.1 29 56 55.5 50.9 39.9 69.7 69.6 81.7 65.8 71 61.5 59.7 Pro 88.7 96.2 101 57.2 78.6 92.2 88.6 116 107 91.8 92.7 85.3 63.8 76.5 67.7 83.5 112 71.5 93.2 121 105 118 72.5 102 105 79.1 87.7 94.7 140 77 107 100 113 98.3 102 74.8 117 100 115 79.1 111 87.1 74.1 88.9 77.1 119 93.8 91.4 95.7 87.5 92.3 94.9 85.5 95.2 81.7 69.1 91.4 101 90.8 117 110 97.4 105 128 81.5 96.4 81.9 89.8 94.6 89.7 97.7 100 77.3 83.7 84.9 149 110 107 97 115 Ser 133 115 134 90.9 102 143 145 166 147 117 103 119 89.3 87.9 120 137 142 104 92.4 138 134 138 92.3 88.7 139 108 130 150 243 102 143 117 132 112 114 80.8 183 42 147 143 120 117 103 120 146 134 101 160 168 117 130 131 154 110 105 62.8 137 112 97.1 198 128 116 159 172 70.9 109 123 78.2 109 51.1 107 122 80.7 149 91.7 155 181 116 138 147 Thr 90.9 127 95.4 101 110 105 70.8 145 150 96.3 89.2 102 80.3 92.3 101 134 119 72.4 44.5 141 175 99.4 72.1 55.1 122 90.7 110 195 139 106 94 148 171 104 89.2 82.1 82.3 88.3 130 112 115 132 95.6 119 99.1 138 64.6 101 106 81.4 136 121 85 87.5 119 120 103 97.2 83.6 115 100 92.9 120 108 82.5 114 89.6 123 61.5 117 105 101 64.3 91.9 86.2 134 102 119 84.8 116 Trp 54 46 51 42.9 50.5 50.9 55.1 81.2 57.4 54 49 39 45.1 49.2 54.5 60.3 52.7 47.6 44.9 69.7 50.4 55.6 54.2 49.1 53.7 42.8 63.9 64.7 74.2 55.2 62.1 74.5 69.7 50.5 48.2 49.1 56 46.1 71.4 53.2 52.5 46.6 32.9 55.5 79 54.6 51.2 45.3 52.4 56.5 51.9 52.7 44.5 47.3 55.5 41.9 82.4 52.8 56.4 48.8 49.3 62.4 58.9 61.3 48.7 58.2 51.5 50.1 70.9 55.4 53.4 63.2 38.9 62.4 55.2 67.2 51 53.3 72 57.5 Tyr 32.1 42.6 36.4 34.3 36.2 40.9 37 57.4 54.4 41.5 45.9 32.4 46.7 39.6 37.8 61.7 60.5 33.3 24.9 54.8 66.2 50.1 53.2 51 64.8 33 44.6 53.6 61.1 32.4 39.8 53.4 74.6 40.3 45.1 43.4 55.2 46 55.8 33.5 47.2 41.4 27.3 32 52.1 51.1 44.6 35.1 37.9 38.9 36.1 51.6 46.5 51.8 43.3 32.1 53.5 55 41.5 38.6 36.4 52.4 49.4 64.4 41.8 72.4 35.9 47.1 26.9 48.5 43 42.9 26.3 38.9 55.9 75.5 36.1 62 39 40 Val 192 236 219 172 173 193 179 179 254 186 219 205 163 183 201 218 253 184 197 199 242 261 226 220 222 172 243 256 310 210 308 199 345 270 238 259 263 222 234 181 217 190 178 208 163 226 166 161 175 205 178 188 158 185 222 133 181 235 207 225 229 261 239 223 219 223 207 172 141 271 245 227 200 286 248 271 229 210 247 213 beta-Ala 17.4 19.7 15 10.4 10.8 16.6 11.6 16.7 19.2 16.3 20.4 12.6 10.8 12.6 13 16.4 15 13.6 9.77 13.5 16.3 16.8 11.5 13.3 15 13.1 15.3 12.1 15.9 13.8 11.5 14.9 19.9 16.6 16.8 13 13.1 14.8 15.8 12.2 18.8 13.5 10.1 14.9 13 19 13 14.4 14 16.1 13.8 13.4 9.3 16 11.2 10.3 10.5 13.7 12.7 12.2 15.5 17.9 14.3 16.4 14 16.7 11.4 13.2 10.3 13 15 12.7 17.1 14.2 13.4 16.5 14.4 18.7 12.8 13.7 GABA 0.136 0.113 0.218 0.128 0.144 0.118 0.09 0.235 0.171 0.155 0.075 0.119 0.116 0.089 0.128 0.109 0.135 0.121 0.11 0.275 0.159 0.152 0.133 0.112 0.112 0.068 0.104 0.125 0.139 0.124 0.101 0.333 0.192 0.144 0.143 0.113 0.09 0.099 0.109 0.103 0.175 0.179 0.09 0.161 0.056 0.129 0.112 0.123 0.183 0.152 0.091 0.125 0.1 0.104 0.103 0.092 0.133 0.149 0.129 0.181 0.176 0.16 0.107 0.13 0.083 0.107 0.108 0.309 0.128 0.186 0.123 0.14 0.137 0.082 0.102 0.058 0.121 0.147 0.101 0.096 Histamine 0.233 0.238 0.246 0.233 0.245 0.224 0.229 0.237 0.236 0.235 0.239 0.236 0.237 0.24 0.238 0.242 0.247 0.233 0.236 0.238 0.238 0.244 0.238 0.231 0.236 0.243 0.237 0.238 0.24 0.238 0.234 0.232 0.243 0.232 0.238 0.24 0.234 0.238 0.242 0.234 0.243 0.236 0.246 0.235 0.235 0.239 0.238 0.241 0.236 0.238 0.232 0.235 0.238 0.236 0.238 0.24 0.238 0.246 0.24 0.237 0.24 0.244 0.24 0.241 0.249 0.238 0.234 0.241 0.236 0.24 0.244 0.237 0.234 0.244 0.237 0.251 0.244 0.237 0.242 0.24 Putrescine 0.162 0.078 0.092 0.061 0.096 0.082 0.076 0.102 0.078 0.095 0.053 0.069 0.079 0.11 0.084 0.109 0.107 0.089 0.071 0.102 0.055 0.082 0.111 0.106 0.065 0.097 0.066 0.083 0.086 0.06 0.058 0.066 0.081 0.074 0.066 0.176 0.117 0.031 0.088 0.067 0.091 0.082 0.093 0.068 0.073 0.075 0.075 0.063 0.112 0.097 0.071 0.066 0.082 0.095 0.115 0.076 0.078 0.089 0.058 0.073 0.08 0.105 0.038 0.073 0.087 0.071 0.076 0.091 0.067 0.084 0.069 0.06 0.064 0.083 0.069 0.055 0.093 0.071 0.113 0.075 Serotonin 4.94 3.56 8.03 7.69 2.17 8.71 4.26 10.6 7.4 4.89 2.62 0.37 5.86 3.72 4.75 5.49 5.55 2.83 6.96 6.48 2.57 1.52 6.49 0.354 2.72 4.67 10.4 2.07 4.21 2.57 3.63 5.39 2.65 1.84 10.1 0.419 3.38 2.14 9.51 0.787 1.77 7.1 2.76 5.81 0.375 4.34 3.46 5.69 1.12 1.35 3.2 2.29 5.42 5.36 4.93 0.521 8.35 1.37 4.28 0.848 0.685 5.6 2.97 2.23 3.94 3.36 8.74 0.491 3.12 1.98 2.77 0.71 0.278 6.82 2.93 3.68 6.86 Spermidine 0.129 0.18 0.138 0.211 0.144 0.1 0.163 0.167 0.215 0.113 0.252 0.122 2.5 0.461 0.211 0.119 0.145 0.196 0.475 0.124 0.107 0.212 1.24 0.121 0.129 0.224 0.298 0.158 0.131 0.127 0.103 0.478 0.118 0.172 0.155 0.156 0.124 0.118 0.127 0.271 0.393 0.282 0.395 0.538 0.139 0.416 0.224 0.231 0.188 0.234 0.112 0.309 0.133 0.133 0.127 0.118 1.04 0.113 0.308 0.18 0.335 0.139 0.118 0.318 0.149 0.234 0.492 0.157 0.125 0.132 0.232 0.158 0.498 0.192 0.217 0.255 0.171 0.137 0.365 0.174 Spermine 0.107 0.161 0.121 0.162 0.162 0.05 0.125 0.209 0.205 0.077 0.304 0.066 3.44 0.925 0.203 0.12 0.124 0.174 0.554 0.097 0.067 0.249 2.19 0.073 0.101 0.327 0.432 0.199 0.1 0.12 0.063 0.627 0.062 0.111 0.136 0.162 0.114 0.066 0.075 0.262 0.452 0.372 0.36 0.836 0.077 0.661 0.256 0.235 0.249 0.278 0.092 0.504 0.125 0.093 0.083 0.122 1.69 0.077 0.439 0.181 0.436 0.13 0.086 0.377 0.096 0.496 0.645 0.127 0.081 0.135 0.245 0.214 0.582 0.146 0.226 0.352 0.194 0.109 0.594 0.225 3-IAA 0.068 0.11 0.09 0.174 0.137 0.106 0.144 0.309 0.217 0.081 0.081 0.204 0.184 0.151 0.113 0.131 0.171 0.07 0.076 0.151 0.191 0.066 0.038 0.189 0.168 0.227 0.079 0.116 0.17 0.121 0.16 0.13 0.084 0.077 0.084 0.142 0.204 0.161 0.181 0.137 0.066 0.126 0.145 0.12 0.096 0.079 0.068 0.096 0.194 0.092 0.22 0.152 0.051 0.193 0.148 0.114 0.099 0.125 0.082 0.082 0.254 0.126 0.099 0.159 0.3 0.181 0.276 0.377 0.121 0.128 0.302 0.293 0.128 0.16 0.118 0.109 0.087 0.223 0.116 0.104 3-IPA 0.086 0.122 0.244 0.196 0.363 0.198 0.663 0.095 0.201 0.102 0.182 0.188 0.098 0.113 0.153 0.291 0.089 0.12 0.222 0.06 0.075 0.07 0.417 0.082 0.09 0.031 0.214 0.289 0.179 0.241 0.236 0.157 0.143 0.113 0.248 0.078 0.257 0.183 0.249 0.377 0.133 0.098 0.213 0.117 0.218 0.145 0.134 0.14 0.109 0.23 0.319 0.247 0.193 0.178 0.176 0.119 0.105 0.078 0.062 0.093 0.028 0.255 0.173 0.075 0.119 0.118 0.082 0.231 0.122 0.067 0.109 0.107 0.025 0.103 0.193 0.124 0.362 0.126 0.082 0.152 1-Met-His 4.44 5.13 4.48 4.45 3.74 3.98 6.39 5.7 3.79 4.41 3.67 5.04 5.28 6.13 3.25 4.52 2.79 3.78 4.16 4.53 2.98 3.15 2.68 3.32 4.4 2.74 2.4 5.28 2.6 5.73 3.91 3.95 4.63 5.08 3.31 3.87 5.59 3.34 2.19 6.78 3.41 4.48 5.05 4.28 4.74 2.9 3.72 3.29 2.85 3.4 4.58 3.34 3.47 5.91 3.21 4.67 3.97 2.43 2.54 4.09 3.23 3.69 2.72 3.58 3.36 5.73 3.77 3.15 3.75 3.47 4.58 5.61 4.86 5.56 3.46 5.07 2.99 5.81 5.38 3.15 3-Met-His 4.94 6.61 4.75 5.1 5.16 4.77 5.45 7.64 5.25 3.98 4.18 7.01 8.36 4.48 3.63 7.93 4.98 3.67 4.22 4.95 4.16 3.87 3.54 4.81 10.8 4.87 3.76 9.98 5.19 4.03 3.57 5.23 3.91 5.12 3.37 4.33 8.77 3.43 4.15 5.78 3.89 8.18 6.89 6.16 5.93 4.1 4.8 5.22 4.02 6.16 5.83 3.78 3.81 5.54 4.97 3.96 8.27 2.96 6.7 6.36 5.49 5.59 3.49 4.98 5.16 4.62 5.39 6.18 6.45 3.6 4.17 4.66 3.61 6.11 5.6 5.42 3.11 3.47 9.81 3.62 5-AVA 1.1 0.645 1.31 0.806 0.742 1.54 1.02 2.19 0.776 1.33 0.896 0.934 2.52 3.68 1.12 1.74 1.75 3.17 1.45 12.3 1.82 3.56 1.01 1.76 2.24 2.65 1.18 1.6 1.05 1.49 1.84 2.61 1.19 1.34 0.74 0.893 2.49 0.899 1.08 1.25 1.37 1.18 1.16 1.74 1.25 0.898 1.02 1.84 2.9 1.76 1.48 2.07 0.852 1.72 0.828 1.35 1.64 3.38 2.49 2.22 4.52 3.26 1.39 4.41 1.18 4.51 1.65 3.02 1.96 3.22 1.32 2.44 3.88 1.36 1.3 1.22 0.939 1.99 2.23 1.35 AABA 4.56 4.25 4.67 3.55 3.54 3.69 7.74 3.39 6.29 5.65 4.62 2.95 5.69 4.97 3.6 5.69 2.59 3.1 6.4 2.64 2.77 3.44 1.91 2.46 7.33 1.54 3.66 8.62 4.28 2.93 5.71 2.62 4.81 6.12 2.72 4.36 7.34 3.57 4.05 3.61 7.04 4.41 5.68 5.69 3.3 3.77 4.56 4.57 3.17 4.23 3.52 3.48 8.44 7.33 5.33 3.84 1.77 3.68 3.97 5.87 4.09 3.34 2.17 3.22 2.85 4.59 1.58 2.5 2.62 5.47 4.28 3.53 2.8 3.34 2.4 2.39 2.86 1.96 4.1 2.93 ADMA 0.498 0.523 0.52 0.442 0.29 0.558 0.532 0.543 0.465 0.359 0.647 0.401 0.525 0.392 0.338 0.569 0.532 0.35 0.365 0.637 0.632 0.534 0.328 0.662 0.63 0.383 0.484 0.662 0.229 0.403 0.508 0.225 0.67 0.476 0.416 0.518 0.91 0.371 0.436 0.427 0.516 0.606 0.581 0.538 0.527 0.508 0.373 0.44 0.523 0.625 0.671 0.407 0.333 0.49 0.481 0.283 0.466 0.566 0.454 0.729 0.459 0.704 0.449 0.546 0.323 0.471 0.71 0.498 0.408 0.6 0.329 0.565 0.437 0.602 0.716 0.691 0.401 0.473 0.67 0.301 alpha-AAA 2.3 2.8 2.97 1.79 1.43 1.67 3.07 1.3 3.15 2.05 1.98 2.86 2.14 1.83 3.02 2.93 3.2 1.84 2.61 1.17 2.61 2.81 2.38 2.47 2.19 2.42 4.29 4.99 3.13 3.08 2.98 1.23 2.53 2.88 2.61 2.8 4.88 1.98 2.99 3.54 1.71 2.42 1.47 2.64 0.811 1.76 1.48 1.82 3.82 3.95 2.26 1.54 3.65 2.77 1.67 1.82 1.55 1.43 2.77 2.17 2.03 3.26 1.71 2.16 3.48 3.44 1.93 2.39 1.9 2.45 3.63 1.91 3.96 3.57 1.76 2.05 3.71 3.2 2.12 3.4 Anserine 0.496 0.409 0.398 0.451 0.354 0.399 0.398 0.416 0.38 0.397 0.461 0.47 1.21 0.664 0.329 0.308 0.424 0.295 0.428 0.656 0.382 0.36 0.319 0.228 0.797 0.533 0.275 0.556 0.525 0.344 0.452 0.317 0.357 0.357 0.368 0.367 0.759 0.347 0.414 0.445 0.536 0.35 0.685 0.469 0.46 0.406 0.362 0.345 0.343 0.58 0.446 0.537 0.404 0.3 0.349 0.4 0.574 0.426 0.414 0.533 0.386 0.425 0.436 0.542 0.348 0.274 0.285 0.323 0.413 0.399 0.325 0.42 0.548 0.62 0.483 0.528 0.377 0.298 0.589 0.303 BABA 0.14 0.11 0.095 0.14 0.113 0.137 0.164 0.14 0.163 0.304 0.097 0.145 0.076 0.258 0.162 0.21 0.131 0.156 0.211 0.141 0.147 0.168 0.119 0.089 0.24 0.146 0.075 0.187 0.096 0.101 0.103 0.148 0.181 0.188 0.139 0.156 0.127 0.086 0.087 0.143 0.156 0.058 0.165 0.181 0.118 0.077 0.278 0.163 0.164 0.095 0.162 0.092 0.2 0.144 0.094 0.304 0.157 0.107 0.114 0.088 0.103 0.139 0.109 0.116 0.163 0.108 0.118 0.186 0.143 0.151 0.188 0.178 0.138 0.113 0.156 0.095 0.133 0.194 0.089 0.114 Betaine 10.9 17.4 11.5 9.61 17.9 7.81 91.4 18.1 10.7 15.1 9.5 10.6 9.26 18.5 45.6 23.1 18.2 6.15 65.3 15.8 9.78 15.3 8.72 8.8 13.7 14.2 43.3 14.9 14.4 6.4 27.6 11.7 12.6 15.8 14.7 8.53 36.6 15.6 44.3 11.3 10.7 12.4 17.9 9.32 19.6 8.43 11.2 15.9 10.6 14.5 13 14.7 29.9 13.2 4.52 21.2 19.2 4.78 10.1 16.6 8.08 11.1 8.94 15.3 18.6 8.96 5.98 16.1 12.8 3.07 7.87 10.1 9.56 15.4 11 10.1 31.8 5.1 8.55 12.2 c4-OH-Pro 18 18.6 26.8 13.8 12.4 19.1 11.4 15.9 16.5 10.4 19.3 27.8 10.7 13.8 21.9 9.12 10.6 11.8 6.62 17.5 14.9 8.45 13.1 18.9 17 11.5 10.7 8.39 7.96 13.6 7.22 14 29.5 9.48 13.9 15.8 13.4 7.09 13.5 8.16 15.3 24.3 15.7 23 16.1 19.6 26 11.2 10.5 15.3 13.7 13.7 13 10.4 16.8 7.88 10.9 14.8 20.9 11.4 12.1 10.7 15.4 14.8 12.1 9.99 14.6 8.6 7.84 15.3 16.4 11.6 9.83 9.07 12.1 12.3 10.4 10.6 14.9 6.85 Carnosine 14.3 19.7 14.8 6.66 18.8 24.6 7.68 7.06 29.6 10.2 9.15 10.9 9.55 12.5 21.7 16.3 12.6 31.2 7.76 11 10.9 9.83 11.9 9.72 12 18 11.5 20.5 18.8 18.7 11.2 5.82 18.4 16.5 11.9 19.5 25.9 11.9 13.9 25.8 25.5 21.3 15.6 15.2 13.6 18.7 7.84 7.74 13.5 18.7 10.5 15.8 10.3 7.24 14.1 13.9 13.6 13.8 11.1 8.95 10.5 26.1 12 15.3 11 13.2 7.57 11.7 19.9 15.1 14.5 32.6 25.9 27.5 15.3 19.4 18.2 11 25.9 13.6 Cit 80.9 74.3 89.5 55.8 54.6 82.6 66.9 61 65.1 76.5 88.5 62.2 85.7 103 55.1 110 66.6 69 83.1 69.9 73.2 76.4 73.9 65.7 128 105 91.2 96.1 86 83.6 108 70.1 69.1 116 65.4 60.3 136 80.3 82.4 85.5 87 83.3 91.4 90.3 65.3 71.4 67.9 72.5 71.6 101 84.3 66.3 88.4 98.1 80.2 101 75.1 70.2 70.4 89 80.7 112 102 66.2 96 64.3 83 110 31.8 82.6 78.5 130 89.4 107 76.6 102 81.1 82.6 117 94.2 Creatinine 123 101 112 104 105 110 111 121 97.8 118 105 114 140 122 91.7 117 116 129 110 108 94.3 108 88.8 87.3 111 129 77.8 120 114 113 96.6 95.2 111 103 99.3 92.6 125 96.1 87.7 115 120 82.8 128 134 116 104 85.8 85.5 115 116 110 96.6 101 114 115 89.6 127 114 94 105 101 102 89.9 98.9 85.8 94.1 117 90.2 98.1 120 91.2 105 101 102 97.9 117 97.1 109 129 77.9 Cystine 8.09 12.7 9.16 13.2 9.98 9.59 7.2 14.3 12.7 18.2 10.4 16 13.3 14.7 17.7 16.4 14.6 12 10.7 14.1 16 22.1 15 26.2 28.9 17.1 26.4 12.6 19.6 15.5 16.3 15.7 25.5 22.6 17.6 18.8 21.4 19.1 29 18.9 9.16 6.77 15.2 7.94 13.5 11.6 9.36 16.9 16.7 17.1 16.3 15 12.6 10.3 11.2 9.71 20.9 15.4 10.2 26.3 14.9 14.9 16.4 24.5 9.13 13.9 20.6 11.9 22.8 17.1 12.6 20.2 16 22 16.1 24.7 17.7 18 15.8 18.7 DOPA 0.209 0.209 0.198 0.215 0.227 0.194 0.189 0.236 0.224 0.208 0.234 0.204 0.221 0.222 0.209 0.219 0.209 0.209 0.198 0.209 0.234 0.209 0.243 0.206 0.205 0.199 0.215 0.206 0.22 0.216 0.192 0.215 0.209 0.209 0.189 0.209 0.209 0.209 0.198 0.199 0.231 0.218 0.209 0.209 0.23 0.23 0.209 0.209 0.181 0.17 0.209 0.232 0.209 0.199 0.231 0.199 0.21 0.223 0.225 0.195 0.209 0.209 0.217 0.209 0.23 0.238 0.222 0.23 0.202 0.209 0.215 0.205 0.206 0.209 0.209 0.236 0.209 0.24 0.209 0.22 HArg 1.17 2.25 0.948 1.21 1.09 1.52 1.14 1.33 2.03 1.32 1.34 1.39 0.95 1.3 1.22 1.16 0.693 1.63 1.13 0.675 1.95 1.47 0.943 1.73 2.69 0.859 1.54 1.78 2.8 1.93 1.64 1.1 2.31 2.73 1.39 2.31 1.56 0.937 2.68 1.27 0.769 0.885 1.08 1.15 0.808 1.22 1.01 0.859 0.904 2.18 1.09 0.885 0.865 1.98 1.59 0.825 1.08 1.86 1.6 1.49 0.834 2.41 1.67 1.11 2.23 1.68 2.01 1.05 0.8 2.02 2.01 1.86 1.24 3.52 1.94 1.42 1.07 1.72 1.55 1.1 HCys 9.17 13 13.9 11.1 16.1 12.8 13 12.5 17.2 12.6 14.2 15.1 13.3 17.9 11 15.9 6.74 11.8 9.5 11.6 15.3 10.5 13.9 15.4 15.5 11.6 11.9 9.45 15.9 15.6 17.1 12.2 17.5 9.1 14.6 15.8 9.69 11.9 15.5 14 14.2 9.41 8.64 9.46 14.2 11.7 8.24 13.2 10.1 13.2 12.7 10.1 12.5 11.6 10.1 9.92 15.3 15.7 10.3 12.8 8.38 11.7 9.21 12.5 9.46 14.5 15.7 10.9 16.8 9.68 13 14.1 12.2 16.3 12 17.3 9.13 15.5 10.4 11.3 Kynurenine 8.36 7.62 5.56 5.09 4.81 7.39 5.03 5.57 6.38 3.55 6.56 5.51 5 8.35 6.5 10 6.59 9.98 5.87 7.68 6.02 4.49 4.66 6.27 6.67 9.43 5.38 10.6 6.69 6.79 5.65 5.32 6.32 4.73 5.43 5.4 5.9 6.12 6.53 8.53 4.54 5.69 4.39 6.59 5.05 3.86 5.03 5.63 5.98 10 7.4 8.45 4.76 9.28 7.01 5.97 4.33 4.08 5.64 5.41 6.05 13.1 6.31 11.2 5.54 9.99 7.61 4.71 4.59 5.36 4.77 5.23 6.09 8 6.07 8.49 5.2 8.84 7.39 6.13 Met-SO 0.958 1.4 0.989 0.471 1.4 1.05 0.608 1.17 0.935 2.32 1.31 1.01 0.706 0.933 1.36 1.62 1.26 0.98 0.576 0.984 0.899 1.51 1.68 0.771 2.62 0.939 1.32 1.14 1.23 2.3 1.22 0.949 1.22 1.42 1.08 1.63 1.03 1.11 1.61 0.73 1.12 0.537 0.673 0.495 0.855 1.24 0.772 0.875 1.02 0.863 1.32 2.23 0.635 1.17 1.38 0.791 0.928 0.969 0.728 0.929 0.738 1.01 1.36 1.39 1.22 1.09 1.13 1.19 0.566 1.17 0.833 0.96 0.58 0.953 1.35 1.63 1.01 1.45 0.994 1.2 Orn 40.4 45 44.4 26.5 29.6 43.7 32.7 51 52.5 41.1 39.4 35.7 43.7 41.1 30.3 47.8 37.8 44.8 35.3 46.4 67.7 51.8 39.1 60 72.6 40.4 50.6 46.9 60.7 53.6 82.1 38 78.9 51.2 41.1 44.4 66.1 42.7 70.1 33.9 40.3 34.7 31.9 35.5 37.9 48.6 30.7 46.7 47.9 41.5 41.5 50.8 40.4 38.6 50.3 29.6 53.4 55.9 40.1 86.9 60.7 67 52.6 56.5 35.3 42.9 57.5 32.8 41.8 56.1 42.2 72.8 41.5 67.7 48.1 72.8 58.5 52.1 69 46.4 PAG 16.5 10.1 21.8 26.3 17.7 23.1 3.48 14.1 11.5 15.4 25.6 20 21.1 27.5 10.8 15.8 22.2 65.9 10.9 23.6 24.6 17.1 17.4 18.2 37.2 56.1 11.6 29.4 21.5 20.1 10.7 20.2 18.2 13.4 23.4 27.9 16.1 27 11.2 17.3 18.3 17.9 13.5 23.5 33.1 16.4 15.6 11.6 22.6 15.1 14.5 15.2 8 32 25.8 24 39.2 18.2 31.6 10.3 16.5 17 12.9 22.1 27.4 30.2 26.3 49.2 18.1 15.7 22.2 14.1 22.5 8.79 29.9 40.5 20.8 22.8 22.4 22.8 ProBetaine 0.707 0.704 0.707 0.603 1.15 0.471 1.23 0.379 0.661 0.976 0.712 0.715 0.702 1.92 1.06 1.23 1.53 0.475 2.77 0.42 0.667 0.8 0.429 0.594 0.874 1.61 1.26 1.36 0.7 0.482 2.55 0.867 0.477 1.53 0.861 0.378 0.809 0.492 1.82 1.18 0.556 0.493 1.55 0.451 0.846 0.481 0.426 1.88 1.31 0.383 1.26 0.943 1.3 2.33 0.37 0.737 0.855 0.315 0.309 1.24 0.824 1.17 0.97 2.02 1.64 1.64 0.603 0.779 0.684 0.414 0.336 1.72 1.66 0.64 1.36 0.633 1.32 0.774 0.298 0.827 Sarcosine 2.82 1.85 3.07 4.77 1.82 2.45 2.2 2.14 5.27 6.08 2.35 1.47 3.75 2.1 2.74 2.93 1.8 4.54 2.67 3.18 2.11 1.84 1.99 6.03 3.12 3.58 2.94 2.46 1.19 4.26 1.9 2.61 1.28 3.35 6.61 8.39 3.05 3.29 1.24 7.8 2.52 2.51 2.32 4.97 3.49 3.52 2.18 2.96 2.67 3.85 5.24 2.02 2.43 2.82 3.82 2.18 1.57 3.83 2.15 4.2 2.05 2.14 3.53 2.93 1.63 1.14 2.84 3.29 6.79 4.13 4.06 3.79 0.476 1.53 3.41 2.23 2.05 2.83 3.01 2.98 SDMA 0.613 0.466 0.469 0.527 0.516 0.583 0.487 0.671 0.583 0.777 0.362 0.597 0.258 0.56 0.487 0.73 0.533 0.388 0.396 0.581 0.479 0.517 0.432 0.406 0.635 0.227 0.372 0.814 0.342 0.519 0.403 0.567 0.543 0.624 0.431 0.411 0.534 0.307 0.345 0.534 0.467 0.533 0.605 0.565 0.555 0.462 0.466 0.405 0.527 0.452 0.542 0.304 0.4 0.549 0.552 0.378 0.628 0.484 0.485 0.608 0.565 0.384 0.451 0.501 0.741 0.538 0.356 0.43 0.454 0.593 0.446 0.701 0.742 0.499 0.545 0.712 0.402 0.481 0.692 0.473 t4-OH-Pro 13.7 14.7 29.3 16 16.4 18.5 9.79 15.8 15.4 10.6 19.1 18.7 11 13.8 18 9.61 11 11.8 7.67 13.7 14.1 8.15 15.5 11.5 16.6 11.3 11.8 8.88 8.08 12.9 7.26 13.6 17.4 10.2 11.6 14.3 13.8 7.13 11 10.2 24.1 24 16.4 25.6 11.7 19.4 23.4 11.3 11.3 13.7 17.8 15.6 12.3 13.2 19.4 8.62 11.3 14.2 16.2 8.58 11.6 7.77 14.7 14.1 8.39 11.7 15.9 8.73 7.53 15.7 16 13.3 10.8 10.7 9.86 13 11.2 11.4 19.3 9.43 Taurine 55.8 34.8 44.1 58.4 47.6 44.2 42.4 40.5 51.4 84.5 40.5 51.7 52.6 32.7 36.3 40.2 57.1 63.7 51.2 42.4 90.9 45.9 38.7 48.1 63.5 52.5 63.9 72.1 67.9 45.1 53.6 66.5 69 67.2 44.4 50.8 77.4 71.5 52.5 68.8 67.8 43.8 58.8 51.2 27.8 65.6 40.5 53.2 75.6 58.4 46.4 30.1 58 42.1 48.7 44.2 71.3 58.2 43.1 79.4 65.7 60 50.5 60.8 53.4 48.2 60.6 84.8 64.1 95 61.3 80.5 84.8 54.9 56.2 76.1 82.4 68.9 77.6 63.8 TrpBetaine 0.006 0.003 0 0.006 0 0.002 0.002 0.006 0.003 0.001 0 0.004 0.005 0.009 0.001 0.005 0.005 0.002 0.008 0.003 0.003 0.002 0.005 0.004 0.01 0.002 0.004 0.006 0.003 0 0.005 0 0.005 0.012 0.004 0.007 0 0.004 0.006 0.002 0.006 0.003 0.006 0.008 0.004 0.003 0.005 0.002 0.006 0.012 0.005 0.002 0.002 0.003 0.004 0.005 0.001 0.003 0.004 0.003 0.002 0 0.005 0.003 0.004 0.005 0.002 0.003 0.005 0.003 0.002 0.008 0.003 0.003 0.01 0.042 0.005 0.004 0.005 0.003 Cortisol 0 0.022 0 0.033 0.012 0 0.025 0.041 0.038 0.02 0.021 0 0.037 0 0.028 0 0 0 0.015 0 0 0 0 0.017 0.037 0 0 0.014 0 0 0 0 0.02 0 0.006 0 0.016 0.026 0 0 0.035 0 0.04 0.038 0 0.045 0 0 0 0.028 0.036 0.013 0 0.025 0.036 0 0 0.019 0.045 0 0.012 0 0.029 0.034 0 0.034 0.029 0 0 0.044 0.058 0.041 0.135 0 0.034 0.022 0.016 0.035 0 0.04 Cortisone 0.038 0.03 0.029 0.036 0.03 0.025 0.031 0.022 0.027 0.04 0.028 0.035 0.04 0.036 0.023 0.028 0.028 0.026 0.036 0.028 0.036 0.026 0.034 0.021 0.027 0.018 0.029 0.042 0.04 0.034 0.037 0.035 0.035 0.032 0.035 0.02 0.021 0.024 0.028 0.036 0.043 0.031 0.034 0.024 0.031 0.035 0.028 0.025 0.025 0.041 0.021 0.03 0.019 0.043 0.031 0.02 0.027 0.021 0.032 0.028 0.036 0.02 0.037 0.037 0.024 0.033 0.033 0.026 0.032 0.028 0.029 0.031 0.04 0.034 0.025 0.044 0.036 0.024 0.034 0.034 Choline 3.87 5.47 3.83 3.78 4.18 2.43 5.4 4.11 4.68 3.93 2.92 2.97 4.24 2.66 5.66 2.74 3.06 4.24 6.54 3.03 4.45 2.96 2.94 2.19 4.57 2.59 3.07 3.01 7.36 2.61 3.66 3.61 4.89 6.19 3.34 4.21 4.61 3.05 3.27 2.81 8.64 2.78 2.75 6.19 2.48 3.8 2.05 3.67 3.29 4.23 3.02 3.34 5.84 2.79 2.62 4.52 3.73 3.75 2.45 5.24 2.78 4.12 2.83 1.83 2.67 2.66 2.58 2.84 3.07 5.8 2.03 4.99 4.63 3.8 2.27 1.85 4.48 2.59 4.04 4.74 TMAO 7.56 11.8 7.08 14.3 11.4 29 15 4.15 14.4 14.2 17.9 19.3 4.45 36.7 25.8 54.8 30.7 28.6 49 23.1 28.8 39.5 7.58 38.7 7.94 66.2 25.6 25.9 12.1 14.7 48.2 5.06 11.8 18.1 26.9 29.3 7.25 43.2 19.9 23.6 14.7 6.97 8.21 14.5 16.8 6.68 6.59 44.2 13.9 16.2 25 11.9 15.2 112 27.7 11 19.7 20.4 13.9 30.9 15.5 15.1 15.8 42.1 84.5 50 26.8 27.2 16.8 10.9 18.9 22 11.9 11.5 40.9 22.1 32.2 31.4 18 17.6 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Ala Arg Asn Asp Cys Gln Glu Gly His Ile Leu Lys Met Phe Pro Ser Thr Trp Tyr Val beta-Ala GABA Histamine Putrescine Serotonin Spermidine Spermine 3-IAA 3-IPA 1-Met-His 3-Met-His 5-AVA AABA ADMA alpha-AAA Anserine BABA Betaine c4-OH-Pro Carnosine Cit Creatinine Cystine DOPA HArg HCys Kynurenine Met-SO Orn PAG ProBetaine Sarcosine SDMA t4-OH-Pro Taurine TrpBetaine Cortisol Cortisone Choline TMAO METABOLITES_END #END