#METABOLOMICS WORKBENCH rasmith12_20221221_075535 DATATRACK_ID:3663 STUDY_ID:ST002427 ANALYSIS_ID:AN003950 PROJECT_ID:PR001561 VERSION 1 CREATED_ON January 4, 2023, 1:12 pm #PROJECT PR:PROJECT_TITLE Isotopic Labeling Data for Analysis Software Testing PR:PROJECT_TYPE MS isotopic labeling analysis PR:PROJECT_SUMMARY Pooled metabolite samples were split and tagged with either light or heavy PR:PROJECT_SUMMARY chemical tags and then recombined at known mixing ratios for LC-MS acquisition PR:PROJECT_SUMMARY and quantitative testing of isotopic labeling software. PR:INSTITUTE University of North Carolina Greensboro PR:DEPARTMENT Center for Translational Biomedical Research PR:LAST_NAME Zhang PR:FIRST_NAME Qibin PR:ADDRESS 600 Laureate Way, Suite 2203, Kannapolis, NC 28081 PR:EMAIL q_zhang2@uncg.edu PR:PHONE +1 (704) 250-5810 PR:FUNDING_SOURCE National Institute Of Diabetes And Digestive And Kidney Diseases of the National PR:FUNDING_SOURCE Institutes of Health Award Number R01DK123499 PR:CONTRIBUTORS Ryan Smith, Qibin Zhang #STUDY ST:STUDY_TITLE Dansylated Human Plasma at Known Light-Heavy Mixing Ratios ST:STUDY_TYPE MS isotopic labeling analysis ST:STUDY_SUMMARY Pooled human plasma was split and tagged with either light or heavy dansyl ST:STUDY_SUMMARY chloride and then recombined at known light-to-heavy ratios for LC-MS analysis ST:STUDY_SUMMARY and subsequent testing of isotopic labeling software. ST:INSTITUTE University of North Carolina Greensboro ST:LAST_NAME Zhang ST:FIRST_NAME Qibin ST:ADDRESS 600 Laureate Way, Suite 2203, Kannapolis, NC 28081 ST:EMAIL q_zhang2@uncg.edu ST:PHONE +1 (704) 250-5810 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #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 Mobile_Phase_Blank Mobile_Phase_Blank-P01 Treatment:Mobile Phase Blank RAW_FILE_NAME=Mobile_Phase_Blank-P01.raw SUBJECT_SAMPLE_FACTORS Mobile_Phase_Blank Mobile_Phase_Blank-P02 Treatment:Mobile Phase Blank RAW_FILE_NAME=Mobile_Phase_Blank-P02.raw SUBJECT_SAMPLE_FACTORS Heavy_Blank Heavy_Blank-P01 Treatment:Heavy Reagent Blank RAW_FILE_NAME=Heavy_Blank-P01.raw SUBJECT_SAMPLE_FACTORS Heavy_Blank Heavy_Blank-P02 Treatment:Heavy Reagent Blank RAW_FILE_NAME=Heavy_Blank-P02.raw SUBJECT_SAMPLE_FACTORS Light_Blank Light_Blank-P01 Treatment:Light Reagent Blank RAW_FILE_NAME=Light_Blank-P01.raw SUBJECT_SAMPLE_FACTORS Light_Blank Light_Blank-P02 Treatment:Light Reagent Blank RAW_FILE_NAME=Light_Blank-P02.raw SUBJECT_SAMPLE_FACTORS Pooled Human Plasma Heavy_Pool-P01 Treatment:Heavy Dansylation RAW_FILE_NAME=Heavy_Pool-P01.raw SUBJECT_SAMPLE_FACTORS Pooled Human Plasma Heavy_Pool-P02 Treatment:Heavy Dansylation RAW_FILE_NAME=Heavy_Pool-P02.raw SUBJECT_SAMPLE_FACTORS Pooled Human Plasma Heavy_Pool-P03 Treatment:Heavy Dansylation RAW_FILE_NAME=Heavy_Pool-P03.raw SUBJECT_SAMPLE_FACTORS Pooled Human Plasma Light_Pool-P01 Treatment:Light Dansylation RAW_FILE_NAME=Light_Pool-P01.raw SUBJECT_SAMPLE_FACTORS Pooled Human Plasma Light_Pool-P02 Treatment:Light Dansylation RAW_FILE_NAME=Light_Pool-P02.raw SUBJECT_SAMPLE_FACTORS Pooled Human Plasma Light_Pool-P03 Treatment:Light Dansylation RAW_FILE_NAME=Light_Pool-P03.raw SUBJECT_SAMPLE_FACTORS Pooled Human Plasma Mixed_Pool-P01 Treatment:1;1 Light/Heavy Ratio RAW_FILE_NAME=Mixed_Pool-P01.raw SUBJECT_SAMPLE_FACTORS Pooled Human Plasma Mixed_Pool-P02 Treatment:1;1 Light/Heavy Ratio RAW_FILE_NAME=Mixed_Pool-P02.raw SUBJECT_SAMPLE_FACTORS Pooled Human Plasma Mixed_Pool-P03 Treatment:1;1 Light/Heavy Ratio RAW_FILE_NAME=Mixed_Pool-P03.raw SUBJECT_SAMPLE_FACTORS Pooled Human Plasma 0010P-P01 Treatment:1;10 Light/Heavy Ratio RAW_FILE_NAME=0010P-P01.raw SUBJECT_SAMPLE_FACTORS Pooled Human Plasma 0010P-P02 Treatment:1;10 Light/Heavy Ratio RAW_FILE_NAME=0010P-P02.raw SUBJECT_SAMPLE_FACTORS Pooled Human Plasma 0010P-P03 Treatment:1;10 Light/Heavy Ratio RAW_FILE_NAME=0010P-P03.raw SUBJECT_SAMPLE_FACTORS Pooled Human Plasma 0050P-P01 Treatment:1;2 Light/Heavy Ratio RAW_FILE_NAME=0050P-P01.raw SUBJECT_SAMPLE_FACTORS Pooled Human Plasma 0050P-P02 Treatment:1;2 Light/Heavy Ratio RAW_FILE_NAME=0050P-P02.raw SUBJECT_SAMPLE_FACTORS Pooled Human Plasma 0050P-P03 Treatment:1;2 Light/Heavy Ratio RAW_FILE_NAME=0050P-P03.raw SUBJECT_SAMPLE_FACTORS Pooled Human Plasma 0100P-P01 Treatment:1;1 Light/Heavy Ratio RAW_FILE_NAME=0100P-P01.raw SUBJECT_SAMPLE_FACTORS Pooled Human Plasma 0100P-P02 Treatment:1;1 Light/Heavy Ratio RAW_FILE_NAME=0100P-P02.raw SUBJECT_SAMPLE_FACTORS Pooled Human Plasma 0100P-P03 Treatment:1;1 Light/Heavy Ratio RAW_FILE_NAME=0100P-P03.raw SUBJECT_SAMPLE_FACTORS Pooled Human Plasma 0150P-P01 Treatment:2;1 Light/Heavy Ratio RAW_FILE_NAME=0150P-P01.raw SUBJECT_SAMPLE_FACTORS Pooled Human Plasma 0150P-P02 Treatment:2;1 Light/Heavy Ratio RAW_FILE_NAME=0150P-P02.raw SUBJECT_SAMPLE_FACTORS Pooled Human Plasma 0150P-P03 Treatment:2;1 Light/Heavy Ratio RAW_FILE_NAME=0150P-P03.raw SUBJECT_SAMPLE_FACTORS Pooled Human Plasma 1000P-P01 Treatment:10;1 Light/Heavy Ratio RAW_FILE_NAME=1000P-P01.raw SUBJECT_SAMPLE_FACTORS Pooled Human Plasma 1000P-P02 Treatment:10;1 Light/Heavy Ratio RAW_FILE_NAME=1000P-P02.raw SUBJECT_SAMPLE_FACTORS Pooled Human Plasma 1000P-P03 Treatment:10;1 Light/Heavy Ratio RAW_FILE_NAME=1000P-P03.raw #COLLECTION CO:COLLECTION_SUMMARY Human plasma was collected and pooled by BioIVT, purchased as lot# HMN654203 and CO:COLLECTION_SUMMARY stored at -80 C. CO:SAMPLE_TYPE Blood (plasma) CO:STORAGE_CONDITIONS -80℃ CO:COLLECTION_VIALS K2EDTA #TREATMENT TR:TREATMENT_SUMMARY Human subject treatment is not part of this experiment. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Protein was precipitated from pooled human plasma with ice cold methanol and SP:SAMPLEPREP_SUMMARY centrifugation. Pooled human plasma was split for metabolite tagging with either SP:SAMPLEPREP_SUMMARY light or heavy (2 carbon-13) dansyl chloride. Tagged aliquots were recombined at SP:SAMPLEPREP_SUMMARY known mixing ratios to generate samples for LC-MS data acquisition and SP:SAMPLEPREP_SUMMARY subsequent testing of isotopic labeling analysis software. SP:SAMPLEPREP_PROTOCOL_FILENAME DansylatedHumanPlasma.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY A Thermo Scientific Vanquish Horizon UHPLC System coupled with a Thermo CH:CHROMATOGRAPHY_SUMMARY Scientific Q Exactive HF Orbitrap was used to conduct LC-(+)FTMS analysis. A CH:CHROMATOGRAPHY_SUMMARY Waters ACQUITY UPLC BEH C18 (1.7 μm, 2.1 x 100 mm) column was used along with CH:CHROMATOGRAPHY_SUMMARY the following mobile phases: (A) 0.1% formic acid in water and (B) 0.1% formic CH:CHROMATOGRAPHY_SUMMARY acid in acetonitrile. The gradient was 25% B (0 min), 25% B (1.2 min), 99% B CH:CHROMATOGRAPHY_SUMMARY (11.2 min), 99% B (16.2 min), 25% B (16.3 min), and 25% B (19 min) to achieve CH:CHROMATOGRAPHY_SUMMARY column equilibration. The column was maintained at 40 ºC with flowrate of 400 CH:CHROMATOGRAPHY_SUMMARY μL/min. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Waters ACQUITY UPLC BEH C18 (100 x 2.1mm,1.7um) CH:SOLVENT_A 100% water, 0.1% formic acid CH:SOLVENT_B 100% acetonitrile, 0.1% formic acid CH:FLOW_GRADIENT 25% B (0 min), 25% B (1.2 min), 99% B (11.2 min), 99% B (16.2 min), 25% B (16.3 CH:FLOW_GRADIENT min), 25% B (19 min) CH:FLOW_RATE 400 uL/min CH:COLUMN_TEMPERATURE 40 #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Center for Translational Biomedical Research, UNC Greensboro AN:OPERATOR_NAME Ryan Smith AN:DETECTOR_TYPE Orbitrap AN:ANALYSIS_PROTOCOL_FILE DansylatedHumanPlasma.pdf AN:DATA_FORMAT .raw #MS MS:INSTRUMENT_NAME Thermo Q Exactive HF hybrid Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS A Thermo Scientific Vanquish Horizon UHPLC System coupled with a Thermo MS:MS_COMMENTS Scientific Q Exactive HF Orbitrap was used to conduct LC-(+)FTMS analysis. MS:MS_COMMENTS Ionization for FTMS analysis utilized a HESI source in the positive mode with MS:MS_COMMENTS spray voltage 3 kV, capillary temperature 300 ºC, sheath gas flowrate 35 au, MS:MS_COMMENTS aux gas flowrate 10 au, spare gas flowrate 2 au, max spray current 100 V, probe MS:MS_COMMENTS heater temperature 300 ºC, and S-lens RF level 50 V. FTMS scanning was full MS1 MS:MS_COMMENTS in the range 250 to 1000 m/z with maximum IT 200 ms, AGC target 5x105, and mass MS:MS_COMMENTS resolution 60,000. MS-DIAL v4.9.2 was used to perform peak alignment and MS:MS_COMMENTS annotation. The novel MS-DIAL addon Peak Pair Pruner was used to perform peak MS:MS_COMMENTS pair validation and quantitation with light-to-heavy ratio reporting and MS:MS_COMMENTS corrections for background peaks and isotopic overlap between the light and MS:MS_COMMENTS heavy tags. MS:CAPILLARY_TEMPERATURE 300 C MS:ION_SPRAY_VOLTAGE 3000 V #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS unitless L/H ratio MS_METABOLITE_DATA_START Samples 0010P-P01 0010P-P02 0010P-P03 0050P-P01 0050P-P02 0050P-P03 0100P-P01 0100P-P02 0100P-P03 0150P-P01 0150P-P02 0150P-P03 1000P-P01 1000P-P02 1000P-P03 Factors Treatment:1;10 Light/Heavy Ratio Treatment:1;10 Light/Heavy Ratio Treatment:1;10 Light/Heavy Ratio Treatment:1;2 Light/Heavy Ratio Treatment:1;2 Light/Heavy Ratio Treatment:1;2 Light/Heavy Ratio Treatment:1;1 Light/Heavy Ratio Treatment:1;1 Light/Heavy Ratio Treatment:1;1 Light/Heavy Ratio Treatment:2;1 Light/Heavy Ratio Treatment:2;1 Light/Heavy Ratio Treatment:2;1 Light/Heavy Ratio Treatment:10;1 Light/Heavy Ratio Treatment:10;1 Light/Heavy Ratio Treatment:10;1 Light/Heavy Ratio Ethanolamine 0.09 0.091 0.091 0.464 0.46 0.461 0.934 0.94 0.938 1.917 1.904 1.925 9.497 9.388 9.357 Glycine 0.095 0.094 0.091 0.488 0.486 0.49 0.977 0.967 0.983 2.002 2.002 1.993 10.01 9.73 9.803 (R)-1-Aminopropan-2-ol 0.081 0.077 0.082 0.442 0.464 0.478 0.961 0.945 0.931 2.025 1.973 1.824 9.188 9.212 10.205 Hydroxylysine 0.087 0.074 0.101 0.482 0.433 0.397 0.936 0.953 1.055 1.877 1.81 1.615 12.138 8.977 9.561 4-Aminobutyraldehyde 0.094 0.094 0.096 0.496 0.492 0.492 0.985 0.984 1 2.02 2.013 2.028 9.88 10.045 9.989 Alanine 0.097 0.094 0.093 0.485 0.494 0.49 0.988 0.988 0.985 1.999 2.01 2.004 9.821 9.953 9.917 Sarcosine 0.098 0.087 0.09 0.48 0.54 0.51 1.002 1.007 0.957 1.989 1.912 1.962 12.705 10.352 9.939 4-Hydroxypiperidine 0.098 0.098 0.097 0.505 0.505 0.502 1.029 1.016 1.016 2.023 2.083 2.104 10.33 9.941 10.378 (Z)-3-Peroxyaminoacrylic acid 0.064 0.075 0.044 0.503 0.529 0.552 1.133 1.446 1.14 2.407 2.385 1.969 11.194 17.743 20.863 Alpha-Aminobutyric acid 0.098 0.095 0.098 0.487 0.523 0.524 1.012 1.004 1.014 2.035 2.058 2.11 10.464 10.504 10.428 Gamma-Aminobutyric acid 0.084 0.079 0.069 0.412 0.462 0.437 0.876 0.874 0.785 1.52 1.802 1.743 8.118 7.542 6.54 Beta-Aminoisobutyric acid 0.085 0.082 0.081 0.468 0.456 0.488 0.956 0.927 0.937 1.914 1.934 1.953 9.921 10.739 10.135 Serine 0.099 0.098 0.094 0.505 0.485 0.484 0.985 1.003 1.014 2.015 2.017 2.051 10.522 9.968 10.05 Uracil 0.091 0.091 0.095 0.49 0.455 0.469 0.899 0.957 0.954 1.824 1.925 1.923 7.017 8.594 7.766 Creatinine 0.096 0.089 0.098 0.479 0.489 0.483 0.978 0.981 0.958 1.858 1.988 1.809 8.586 8.811 9.836 3-Amino-2-piperidone 0.1 0.103 0.102 0.522 0.526 0.527 1.051 1.075 1.05 2.149 2.144 2.151 10.51 10.394 10.496 Proline 0.093 0.095 0.095 0.488 0.493 0.489 0.982 0.986 0.996 1.996 2.005 2.032 10.116 9.893 9.965 L-Aspartate 4-semialdehyde 0.108 0.1 0.103 0.579 0.564 0.548 1.112 1.107 1.106 2.318 2.334 2.276 11.448 10.741 10.869 5-Aminopentanoic acid 0.074 0.082 0.08 0.43 0.433 0.44 0.86 0.868 0.896 1.798 1.791 1.796 8.728 8.429 8.957 Valine 0.091 0.091 0.09 0.472 0.472 0.472 0.963 0.958 0.962 1.971 1.95 1.934 9.692 9.82 9.745 Threonine 0.096 0.097 0.095 0.491 0.498 0.5 1.017 0.999 1.01 2.062 2.075 2.034 10.094 10.09 10.08 4-Hydroxystyrene 0.095 0.095 0.096 0.5 0.501 0.499 1.005 1.001 1.011 2.071 2.063 2.074 10.122 10.18 9.985 2-Aminobenzyl alcohol 0.061 0.036 0.054 0.477 0.489 0.477 1.006 1.097 0.894 2.567 1.777 2.082 25.447 17.081 30.334 Taurine 0.096 0.096 0.094 0.489 0.481 0.495 0.988 0.984 0.986 1.996 2.055 1.999 10.069 10.223 10.289 gamma-Amino-gamma-cyanobutanoic acid 0.1 0.096 0.095 0.505 0.504 0.509 1.019 1.022 1.027 2.104 2.104 2.071 10.294 10.204 10.325 L-trans-4-Methyl-2-pyrrolidinecarboxylic acid 0.093 0.092 0.093 0.48 0.479 0.481 0.947 0.974 0.94 2.029 1.998 1.992 9.564 9.543 9.362 4-Guanidinobutanal 0.094 0.103 0.098 0.506 0.497 0.498 0.996 0.972 0.972 1.983 2.001 1.995 9.474 9.739 9.412 (S)-4-Amino-5-oxopentanoic acid 0.097 0.103 0.099 0.53 0.528 0.524 1.063 1.053 1.073 2.095 2.077 2.172 10.21 10.189 10.345 Hydroxyproline 0.098 0.095 0.093 0.498 0.497 0.486 0.984 0.997 0.936 2.12 1.946 1.875 9.543 10.894 9.642 Leucine 0.092 0.091 0.092 0.479 0.472 0.474 0.964 0.96 0.956 1.967 1.931 1.948 10.022 9.74 9.779 Isoleucine 0.085 0.087 0.087 0.465 0.462 0.457 0.934 0.944 0.93 1.908 1.927 1.91 9.474 9.616 9.44 Asparagine 0.099 0.1 0.099 0.513 0.497 0.505 1.032 1.041 1.005 2.059 2.075 2.095 10.467 10.23 9.938 Aspartic acid 0.098 0.097 0.092 0.499 0.504 0.492 1.014 0.981 0.97 2.025 1.975 1.971 9.712 9.747 9.607 Methylcysteine 0.092 0.099 0.091 0.483 0.497 0.479 1.033 1.003 1.012 2.107 2.145 2.042 9.909 9.4 10.538 Epsilon-(gamma-Glutamyl)-lysine 0.105 0.095 0.1 0.485 0.515 0.507 1.004 0.936 1.035 2.145 1.997 1.99 9.921 8.025 9.407 4-Hydroxybenzoic acid 0.073 0.068 0.084 0.458 0.47 0.45 0.942 0.88 0.917 1.843 1.902 1.809 8.773 9.285 10.57 Salicylic acid 0.077 0.068 0.068 0.444 0.411 0.438 0.932 0.912 0.872 1.908 1.84 1.776 8.404 8.866 10.25 "3,4-Dihydroxybenzylamine" 0.061 0.004 0.027 0.533 0.438 0.607 0.932 0.881 0.848 1.506 1.899 1.673 21.412 32.066 114.372 L-trans-5-Hydroxy-2-piperidinecarboxylic acid 0.103 0.093 0.097 0.502 0.535 0.524 1.071 1.073 1.001 2.106 2.027 2.1 10.608 10.487 9.682 Glutamine 0.095 0.095 0.093 0.481 0.488 0.483 0.968 0.989 0.982 2.023 2.031 2.015 10.112 9.994 9.73 Glutamic acid 0.095 0.096 0.094 0.496 0.495 0.489 0.992 1.007 0.984 2.042 2.026 2.04 10.701 10.486 10.217 "(2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid" 0.096 0.094 0.098 0.499 0.488 0.523 0.999 1.009 0.989 2.021 2.005 2.087 9.622 10.226 10.367 Methionine 0.096 0.09 0.092 0.503 0.492 0.493 0.981 1.003 1.023 2.137 2.031 2.15 10.922 10.827 10.203 Xanthine 0.093 0.077 0.104 0.488 0.527 0.513 1.023 0.974 0.973 2.273 1.972 2.075 9.256 11.451 9.535 Ortho-Hydroxyphenylacetic acid 0.095 0.095 0.097 0.493 0.487 0.505 1.029 1.043 0.98 1.98 2.009 2.116 10.542 9.613 9.307 Histidine 0.103 0.102 0.104 0.515 0.508 0.515 1.023 1.046 1.015 2.071 2.031 2.099 10.466 9.751 9.656 Zymonic acid 0.096 0.063 0.106 0.56 0.494 0.452 1.149 1.22 1.214 1.974 2.409 1.994 12.431 14.174 9.252 2-Aminooctanoic acid 0.091 0.063 0.079 0.456 0.45 0.474 0.944 1.066 0.947 1.991 1.983 1.954 8.911 9.807 8.369 Indole-3-carboxylic acid 0.093 0.083 0.081 0.444 0.431 0.45 0.912 0.891 0.911 1.818 1.748 1.789 8.851 8.977 8.979 Aminoadipic acid 0.058 0.058 0.055 0.454 0.521 0.416 1.095 1.039 0.971 1.975 2.203 2.362 16.046 16.554 8.837 Homomethionine 0.074 0.064 0.036 0.494 0.464 0.434 0.97 0.982 0.99 2.053 2.085 1.835 16.716 14.842 21.467 Methionine Sulfoxide 0.094 0.093 0.101 0.538 0.506 0.498 1.033 1.038 1.043 2.09 2.199 2.097 9.986 10.449 12.222 Phenylalanine 0.095 0.092 0.092 0.483 0.484 0.486 0.98 0.985 0.981 1.996 2.001 1.999 9.861 10.027 10 4-Hydroxyphenylglyoxylic acid 0.108 0.105 0.107 0.547 0.567 0.558 1.106 1.113 1.12 2.281 2.305 2.29 11.105 11.414 11.085 Desaminotyrosine 0.102 0.094 0.089 0.492 0.497 0.507 1.026 1.038 1.004 2.063 2.172 1.915 7.917 10.105 11.977 "2,6-Dihydroxyphenylacetic acid" 0.086 0.098 0.081 0.542 0.515 0.519 1.131 1.044 1.089 2.198 2.107 2.147 11.457 9.444 9.429 Methylhistidine 0.093 0.1 0.095 0.477 0.506 0.469 0.986 0.943 0.965 1.947 1.928 1.965 10.073 10.772 9.695 Prolylglycine 0.106 0.112 0.108 0.559 0.558 0.561 1.1 1.143 1.133 2.254 2.298 2.347 12.582 11.583 11.587 N-Acetylindoxyl 0.093 0.096 0.095 0.489 0.48 0.479 1.002 0.968 0.996 1.987 2.025 1.988 10.313 9.854 11.021 Citrulline 0.094 0.094 0.094 0.48 0.477 0.481 0.947 0.967 0.981 2.011 1.973 2.004 9.768 9.62 9.929 4-Chloro-L-lysine 0.103 0.106 0.119 0.491 0.548 0.554 1.151 1.272 1.066 2.121 2.28 2.052 10.471 9.748 10.742 Homovanillic acid 0.065 0.086 0.05 0.484 0.431 0.45 1.023 0.996 1.127 2.065 1.996 2.087 11.28 9.631 8.986 Prolyl-Alanine 0.112 0.106 0.105 0.542 0.558 0.574 1.137 1.135 1.153 2.207 2.294 2.339 11.296 11.435 10.745 4-Sulfocatechol 0.099 0.093 0.098 0.513 0.492 0.5 0.989 1.044 0.995 2.312 2.068 2.252 11.821 13.051 11.079 Aspartyl-Glycine 0.092 0.098 0.087 0.472 0.55 0.519 0.993 1.126 1.018 2.435 2.052 2.154 11.758 13.304 9.171 N-Acetyl-Dopamine 0.1 0.105 0.101 0.476 0.43 0.464 1.009 1.065 0.964 1.982 2.305 2.019 12.151 8.157 10.127 Hydroxyprolyl-Alanine 0.102 0.102 0.101 0.56 0.526 0.546 1.12 1.095 1.168 2.459 2.244 2.373 10.574 10.059 11.772 Tryptophan 0.105 0.103 0.102 0.487 0.529 0.493 1.073 1.005 1.052 2.049 2.123 2.047 10.039 9.857 8.798 "4-(1,1,3,3-Tetramethylbutyl)-phenol" 0.079 0.077 0.084 0.418 0.417 0.442 0.949 0.978 0.908 1.824 1.883 1.701 8.477 8.906 9.063 Kynurenine 0.094 0.114 0.087 0.499 0.524 0.498 1.055 1.082 1.116 2.025 2.017 2.092 8.777 10.05 9.228 Prolyl-Valine 0.114 0.102 0.106 0.547 0.565 0.534 1.137 1.054 1.121 2.141 2.193 2.127 10.562 11.486 11.209 Prolyl-Threonine 0.111 0.113 0.109 0.541 0.562 0.604 1.118 1.182 1.192 2.213 2.293 2.169 11.622 11.242 10.31 Uridine 0.1 0.109 0.104 0.496 0.48 0.524 1.039 1.04 1.012 1.989 1.882 2.008 8.311 8.16 7.635 Prolyl-Leucine 0.116 0.117 0.117 0.548 0.574 0.553 1.138 1.098 1.161 2.358 2.239 2.644 8.749 7.988 9.516 "1,2-Dihydroxynaphthalene-6-sulfonic acid" 0.076 0.074 0.08 0.445 0.451 0.449 0.907 0.941 0.919 1.817 1.919 1.912 15.165 12.438 10.514 Prolyl-Glutamine 0.085 0.121 0.096 0.537 0.577 0.513 1.121 1.104 0.995 2.021 2.404 2.128 8.309 10.639 12.626 Hydroxyprolyl-Hydroxyproline 0.1 0.09 0.133 0.535 0.515 0.499 0.934 1.119 1.162 1.917 2.243 2.095 8.176 8.216 8.503 cyclic 6-Hydroxymelatonin 0.112 0.104 0.103 0.558 0.581 0.555 1.131 1.113 1.099 2.247 2.265 2.349 10.287 8.755 8.768 Aspartyl-Isoleucine 0 0.108 0 0.172 0.332 0.462 0.902 1.227 1.811 3.025 2.23 2.982 22.664 33.752 Glutamyl-Leucine 0.099 0.068 0.033 0.385 0.452 0.605 0.891 0.796 0.962 3.343 2.382 2.118 27.161 18.359 9.939 gamma-CEHC 0.097 0.088 0.102 0.495 0.548 0.562 0.973 1 0.95 2.044 1.947 2.035 11.468 8.655 8.677 "N6-(L-1,3-Dicarboxypropyl)-L-lysine" 0.103 0.102 0.111 0.536 0.544 0.548 1.087 1.105 1.081 2.241 2.171 2.271 7.998 9.507 8.154 Glutamyl-Phenylalanine 0.106 0.096 0.092 0.496 0.529 0.515 0.953 1.008 0.921 1.865 2.114 1.98 9.308 8.103 8.401 "3,4-Dihydroxystyrene" 0.099 0.099 0.098 0.513 0.514 0.507 0.995 1.034 1.023 2.091 2.042 2.057 10.036 10.579 10.349 Lysine 0.083 0.083 0.081 0.429 0.426 0.425 0.875 0.86 0.858 1.77 1.753 1.751 8.59 8.557 8.501 N(6)-Methyllysine 0.076 0.085 0.086 0.394 0.461 0.42 0.875 0.886 0.92 1.743 1.661 1.791 7.19 8.903 7.836 Arginine 0.094 0.094 0.093 0.491 0.485 0.501 0.977 0.988 0.98 2.064 2.025 1.953 9.838 9.991 10.183 Tyrosine 0.089 0.093 0.089 0.456 0.451 0.461 0.944 0.944 0.936 1.907 1.871 1.871 9.334 9.41 9.196 Salsolinol 1-carboxylic acid 0.113 0.121 0.109 0.638 0.633 0.578 1.159 1.052 1.207 2.3 2.252 2.463 9.256 12.393 12.086 Salsoline-1-carboxylic acid 0.099 0.108 0.118 0.543 0.559 0.556 1.178 1.087 1.108 2.297 2.199 2.224 10.947 10.634 10.214 Cysteine 0.099 0.097 0.1 0.496 0.492 0.488 0.998 1 0.991 1.957 2.001 2.075 10.915 11.173 10.092 Prolyl-Lysine 0.093 0.091 0.1 0.535 0.473 0.536 0.965 1.037 0.989 1.959 2.09 2.007 9.741 9.531 9.678 Lysyl-Proline 0.091 0.093 0.087 0.513 0.46 0.47 0.959 0.946 0.969 1.96 1.956 2.075 10.018 10.056 8.775 Lysyl-Glutamate 0 0.055 0 0.215 0.125 0.323 0.777 0.537 1.28 1.621 1.869 3.371 15.259 16.018 Prolyl-Tyrosine 0.102 0.07 0.112 0.666 0.468 0.507 1.08 1.06 1.053 2.207 2.146 1.861 17.203 8.262 21.522 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention time (min) quantified m/z PubChem ID Ethanolamine 2.525 295.11105 700 Glycine 2.685 309.08984 750 (R)-1-Aminopropan-2-ol 3.711 309.12759 439938 Hydroxylysine 5.787 315.10843 3032849 4-Aminobutyraldehyde 4.244 321.12677 118 Alanine 3.259 323.10583 5950 Sarcosine 4.03 323.10583 1088 4-Hydroxypiperidine 5.482 335.1424 79341 (Z)-3-Peroxyaminoacrylic acid 4.717 337.08496 46173085 Alpha-Aminobutyric acid 4.018 337.12115 6657 Gamma-Aminobutyric acid 3.357 337.12131 119 Beta-Aminoisobutyric acid 3.809 337.12131 64956 Serine 1.734 339.10101 5951 Uracil 4.816 346.08578 1174 Creatinine 3.086 347.11832 588 3-Amino-2-piperidone 3.554 348.13815 5200225 Proline 4.426 349.12207 145742 L-Aspartate 4-semialdehyde 3.946 351.10037 5287708 5-Aminopentanoic acid 3.884 351.13766 138 Valine 4.691 351.13782 6287 Threonine 2.409 353.11758 6288 4-Hydroxystyrene 8.74 354.1156 62453 2-Aminobenzyl alcohol 5.484 357.12335 69331 Taurine 1.049 359.07275 1123 gamma-Amino-gamma-cyanobutanoic acid 2.989 362.11716 440769 L-trans-4-Methyl-2-pyrrolidinecarboxylic acid 5.287 363.13858 352051 4-Guanidinobutanal 2.445 363.14804 559 (S)-4-Amino-5-oxopentanoic acid 4.806 365.11609 129297 Hydroxyproline 2.047 365.11646 5810 Leucine 5.546 365.15366 6106 Isoleucine 5.437 365.15369 6306 Asparagine 1.269 366.11282 6267 Aspartic acid 1.927 367.09668 5960 Methylcysteine 4.12 369.09323 225710 Epsilon-(gamma-Glutamyl)-lysine 5.153 371.63232 7015685 4-Hydroxybenzoic acid 6.665 372.0903 135 Salicylic acid 6.042 372.09073 338 "3,4-Dihydroxybenzylamine" 4.692 373.11969 91623 L-trans-5-Hydroxy-2-piperidinecarboxylic acid 5.397 379.13226 151730 Glutamine 1.374 380.1272 5961 Glutamic acid 1.909 381.11215 33032 "(2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid" 3.034 381.14798 354197 Methionine 4.685 383.10941 6137 Xanthine 3.984 386.09207 1188 Ortho-Hydroxyphenylacetic acid 6.448 386.10641 11970 Histidine 6.931 389.12863 6274 Zymonic acid 4.313 392.0795 71436380 2-Aminooctanoic acid 7.14 393.18463 69522 Indole-3-carboxylic acid 7.124 395.10739 69867 Aminoadipic acid 2.397 395.12646 469 Homomethionine 4.902 397.12463 10329619 Methionine Sulfoxide 1.667 399.10361 847 Phenylalanine 5.37 399.13773 6140 4-Hydroxyphenylglyoxylic acid 5.217 400.08597 355 Desaminotyrosine 6.741 400.12231 10394 "2,6-Dihydroxyphenylacetic acid" 5.89 402.10016 349210099 Methylhistidine 0.988 403.14346 90638 Prolylglycine 3.52 406.14383 6426709 N-Acetylindoxyl 7.015 409.12234 439701 Citrulline 1.449 409.15372 9750 4-Chloro-L-lysine 2.268 414.12241 87151576 Homovanillic acid 6.344 416.11603 1738 Prolyl-Alanine 3.951 420.15866 6347578 4-Sulfocatechol 4.356 424.05127 189003 Aspartyl-Glycine 1.186 424.11722 151148 N-Acetyl-Dopamine 5.606 429.14697 100526 Hydroxyprolyl-Alanine 2.905 436.15372 61156985 Tryptophan 4.939 438.1488 6305 "4-(1,1,3,3-Tetramethylbutyl)-phenol" 11.095 440.22653 8814 Kynurenine 4.839 442.14258 846 Prolyl-Valine 5.202 448.18942 152307 Prolyl-Threonine 3.385 450.17029 18218237 Uridine 3.968 460.11765 6029 Prolyl-Leucine 5.846 462.2049 444109 "1,2-Dihydroxynaphthalene-6-sulfonic acid" 6.145 474.06891 14931154 Prolyl-Glutamine 2.579 477.17935 7408110 Hydroxyprolyl-Hydroxyproline 3.211 478.16586 61159526 cyclic 6-Hydroxymelatonin 6.261 480.15976 131769959 Aspartyl-Isoleucine 4.403 480.17911 9899628 Glutamyl-Leucine 4.23 494.19733 9856500 gamma-CEHC 8.468 498.19427 133098 "N6-(L-1,3-Dicarboxypropyl)-L-lysine" 1.55 510.1908 160556 Glutamyl-Phenylalanine 3.981 528.18024 18653118 "3,4-Dihydroxystyrene" 10.219 302.08551 151398 Lysine 6.663 307.1106 5962 N(6)-Methyllysine 7.447 314.11945 164795 Arginine 5.039 321.11453 6322 Tyrosine 8.011 324.59546 6057 Salsolinol 1-carboxylic acid 8.742 345.60049 100185 Salsoline-1-carboxylic acid 8.977 352.60861 320322 Cysteine 5.854 354.07086 5862 Prolyl-Lysine 6.851 355.6376 9209431 Lysyl-Proline 6.584 355.63785 171204 Lysyl-Glutamate 5.506 371.63251 7010502 Prolyl-Tyrosine 8.278 373.12198 152264 METABOLITES_END #END