#METABOLOMICS WORKBENCH WangLab_20230227_072523 DATATRACK_ID:3766 STUDY_ID:ST002500 ANALYSIS_ID:AN004107 PROJECT_ID:PR001614 VERSION 1 CREATED_ON March 1, 2023, 5:39 pm #PROJECT PR:PROJECT_TITLE Study on human plasma metabolomics PR:PROJECT_TYPE MS quantitative analysis PR:PROJECT_SUMMARY Multicenter quantitative metabolomics study of samples from human sources PR:INSTITUTE Soochow University PR:LAST_NAME Wang PR:FIRST_NAME Chang PR:ADDRESS No. 199, Renai Road, Suzhou Industrial Park PR:EMAIL wangchang@suda.edu.cn PR:PHONE +86-512-65880067 #STUDY ST:STUDY_TITLE Plasma metabolomic signatures from patients following high-dose total body ST:STUDY_TITLE irradiation ST:STUDY_SUMMARY Plasma metabolic characteristics were investigated from patients of ST:STUDY_SUMMARY hematopoietic stem cell transplantation following high-dose TBI pretreatment ST:STUDY_SUMMARY utilizing gas chromatography-mass spectrometry (GC-MS) and liquid ST:STUDY_SUMMARY chromatography-mass spectrometry (LC-MS). ST:INSTITUTE Soochow University ST:LAST_NAME Wang ST:FIRST_NAME Chang ST:ADDRESS No. 199, Renai Road, Suzhou Industrial Park ST:EMAIL wangchang@suda.edu.cn ST:PHONE +8651265880067 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENDER #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 TBI-50 neg-Pre-TBI-1 Treatment:Control Sex=Male; Batch=1a; RAW_FILE_NAME=20180721A01.raw SUBJECT_SAMPLE_FACTORS TBI-58 neg-Pre-TBI-2 Treatment:Control Sex=Male; Batch=1a; RAW_FILE_NAME=20180721A02.raw SUBJECT_SAMPLE_FACTORS TBI-41 neg-Pre-TBI-5 Treatment:Control Sex=Female; Batch=1a; RAW_FILE_NAME=20180721A03.raw SUBJECT_SAMPLE_FACTORS TBI-55 neg-Pre-TBI-6 Treatment:Control Sex=Male; Batch=1a; RAW_FILE_NAME=20180721A04.raw SUBJECT_SAMPLE_FACTORS TBI-67 neg-Pre-TBI-7 Treatment:Control Sex=Male; Batch=1a; RAW_FILE_NAME=20180721A05.raw SUBJECT_SAMPLE_FACTORS TBI-49 neg-Pre-TBI-8 Treatment:Control Sex=Male; Batch=1a; RAW_FILE_NAME=20180721A06.raw SUBJECT_SAMPLE_FACTORS TBI-52 neg-Pre-TBI-9 Treatment:Control Sex=Male; Batch=1a; RAW_FILE_NAME=20180721A07.raw SUBJECT_SAMPLE_FACTORS TBI-48 neg-Pre-TBI-10 Treatment:Control Sex=Male; Batch=1a; RAW_FILE_NAME=20180721A08.raw SUBJECT_SAMPLE_FACTORS TBI-70 neg-Pre-TBI-11 Treatment:Control Sex=Male; Batch=1a; RAW_FILE_NAME=20180721A09.raw SUBJECT_SAMPLE_FACTORS TBI-64 neg-Pre-TBI-12 Treatment:Control Sex=Female; Batch=1a; RAW_FILE_NAME=20180721A10.raw SUBJECT_SAMPLE_FACTORS TBI-71 neg-Pre-TBI-13 Treatment:Control Sex=Male; Batch=1a; RAW_FILE_NAME=20180721A11.raw SUBJECT_SAMPLE_FACTORS TBI-53 neg-Pre-TBI-14 Treatment:Control Sex=Male; Batch=1a; RAW_FILE_NAME=20180721A12.raw SUBJECT_SAMPLE_FACTORS TBI-76 neg-Pre-TBI-15 Treatment:Control Sex=Male; Batch=1a; RAW_FILE_NAME=20180721A13.raw SUBJECT_SAMPLE_FACTORS TBI-47 neg-Pre-TBI-16 Treatment:Control Sex=Female; Batch=1a; RAW_FILE_NAME=20180721A14.raw SUBJECT_SAMPLE_FACTORS TBI-59 neg-Pre-TBI-17 Treatment:Control Sex=Female; Batch=1a; RAW_FILE_NAME=20180721A15.raw SUBJECT_SAMPLE_FACTORS TBI-72 neg-Pre-TBI-18 Treatment:Control Sex=Male; Batch=1a; RAW_FILE_NAME=20180721A16.raw SUBJECT_SAMPLE_FACTORS TBI-57 neg-Pre-TBI-19 Treatment:Control Sex=Female; Batch=1a; RAW_FILE_NAME=20180721A18.raw SUBJECT_SAMPLE_FACTORS TBI-45 neg-Pre-TBI-20 Treatment:Control Sex=Female; Batch=1a; RAW_FILE_NAME=20180721A19.raw SUBJECT_SAMPLE_FACTORS TBI-43 neg-Pre-TBI-21 Treatment:Control Sex=Male; Batch=1a; RAW_FILE_NAME=20180721A20.raw SUBJECT_SAMPLE_FACTORS TBI-68 neg-Pre-TBI-22 Treatment:Control Sex=Male; Batch=1a; RAW_FILE_NAME=20180721A21.raw SUBJECT_SAMPLE_FACTORS TBI-73 neg-Pre-TBI-23 Treatment:Control Sex=Male; Batch=1a; RAW_FILE_NAME=20180721A22.raw SUBJECT_SAMPLE_FACTORS TBI-78 neg-Pre-TBI-24 Treatment:Control Sex=Male; Batch=1a; RAW_FILE_NAME=20180721A23.raw SUBJECT_SAMPLE_FACTORS TBI-77 neg-Pre-TBI-25 Treatment:Control Sex=Male; Batch=1a; RAW_FILE_NAME=20180721A24.raw SUBJECT_SAMPLE_FACTORS TBI-61 neg-Pre-TBI-26 Treatment:Control Sex=Male; Batch=1a; RAW_FILE_NAME=20180721A25.raw SUBJECT_SAMPLE_FACTORS TBI-66 neg-Pre-TBI-27 Treatment:Control Sex=Male; Batch=1a; RAW_FILE_NAME=20180721A27.raw SUBJECT_SAMPLE_FACTORS TBI-75 neg-Pre-TBI-28 Treatment:Control Sex=Female; Batch=1a; RAW_FILE_NAME=20180721A28.raw SUBJECT_SAMPLE_FACTORS TBI-62 neg-Pre-TBI-29 Treatment:Control Sex=Male; Batch=1a; RAW_FILE_NAME=20180721A29.raw SUBJECT_SAMPLE_FACTORS TBI-74 neg-Pre-TBI-30 Treatment:Control Sex=Male; Batch=1a; RAW_FILE_NAME=20180721A30.raw SUBJECT_SAMPLE_FACTORS TBI-56 neg-Pre-TBI-31 Treatment:Control Sex=Male; Batch=1a; RAW_FILE_NAME=20180721A31.raw SUBJECT_SAMPLE_FACTORS TBI-60 neg-Pre-TBI-32 Treatment:Control Sex=Male; Batch=1a; RAW_FILE_NAME=20180721A32.raw SUBJECT_SAMPLE_FACTORS TBI-69 neg-Pre-TBI-33 Treatment:Control Sex=Female; Batch=1a; RAW_FILE_NAME=20180721A33.raw SUBJECT_SAMPLE_FACTORS TBI-46 neg-Pre-TBI-34 Treatment:Control Sex=Male; Batch=1a; RAW_FILE_NAME=20180721A35.raw SUBJECT_SAMPLE_FACTORS TBI-79 neg-Pre-TBI-35 Treatment:Control Sex=Male; Batch=1a; RAW_FILE_NAME=20180721A36.raw SUBJECT_SAMPLE_FACTORS TBI-65 neg-Pre-TBI-36 Treatment:Control Sex=Male; Batch=1a; RAW_FILE_NAME=20180721A37.raw SUBJECT_SAMPLE_FACTORS TBI-63 neg-Pre-TBI-37 Treatment:Control Sex=Male; Batch=1a; RAW_FILE_NAME=20180721A38.raw SUBJECT_SAMPLE_FACTORS TBI-42 neg-Pre-TBI-38 Treatment:Control Sex=Male; Batch=1a; RAW_FILE_NAME=20180721A39.raw SUBJECT_SAMPLE_FACTORS TBI-1 neg-TBI-1 Treatment:TBI Sex=Male; Batch=1a; RAW_FILE_NAME=2018072101.raw SUBJECT_SAMPLE_FACTORS TBI-2 neg-TBI-2 Treatment:TBI Sex=Male; Batch=1a; RAW_FILE_NAME=2018072102.raw SUBJECT_SAMPLE_FACTORS TBI-3 neg-TBI-5 Treatment:TBI Sex=Female; Batch=1a; RAW_FILE_NAME=2018072103.raw SUBJECT_SAMPLE_FACTORS TBI-4 neg-TBI-6 Treatment:TBI Sex=Male; Batch=1a; RAW_FILE_NAME=2018072104.raw SUBJECT_SAMPLE_FACTORS TBI-5 neg-TBI-7 Treatment:TBI Sex=Male; Batch=1a; RAW_FILE_NAME=2018072105.raw SUBJECT_SAMPLE_FACTORS TBI-6 neg-TBI-8 Treatment:TBI Sex=Male; Batch=1a; RAW_FILE_NAME=2018072106.raw SUBJECT_SAMPLE_FACTORS TBI-7 neg-TBI-9 Treatment:TBI Sex=Male; Batch=1a; RAW_FILE_NAME=2018072107.raw SUBJECT_SAMPLE_FACTORS TBI-8 neg-TBI-10 Treatment:TBI Sex=Male; Batch=1a; RAW_FILE_NAME=2018072108.raw SUBJECT_SAMPLE_FACTORS TBI-9 neg-TBI-11 Treatment:TBI Sex=Male; Batch=1a; RAW_FILE_NAME=2018072109.raw SUBJECT_SAMPLE_FACTORS TBI-10 neg-TBI-12 Treatment:TBI Sex=Female; Batch=1a; RAW_FILE_NAME=2018072110.raw SUBJECT_SAMPLE_FACTORS TBI-11 neg-TBI-13 Treatment:TBI Sex=Male; Batch=1a; RAW_FILE_NAME=2018072111.raw SUBJECT_SAMPLE_FACTORS TBI-12 neg-TBI-14 Treatment:TBI Sex=Male; Batch=1a; RAW_FILE_NAME=2018072112.raw SUBJECT_SAMPLE_FACTORS TBI-13 neg-TBI-15 Treatment:TBI Sex=Male; Batch=1a; RAW_FILE_NAME=2018072113.raw SUBJECT_SAMPLE_FACTORS TBI-14 neg-TBI-16 Treatment:TBI Sex=Female; Batch=1a; RAW_FILE_NAME=2018072114.raw SUBJECT_SAMPLE_FACTORS TBI-15 neg-TBI-17 Treatment:TBI Sex=Female; Batch=1a; RAW_FILE_NAME=2018072115.raw SUBJECT_SAMPLE_FACTORS TBI-16 neg-TBI-18 Treatment:TBI Sex=Male; Batch=1a; RAW_FILE_NAME=2018072116.raw SUBJECT_SAMPLE_FACTORS TBI-18 neg-TBI-19 Treatment:TBI Sex=Female; Batch=1a; RAW_FILE_NAME=2018072118.raw SUBJECT_SAMPLE_FACTORS TBI-19 neg-TBI-20 Treatment:TBI Sex=Female; Batch=1a; RAW_FILE_NAME=2018072119.raw SUBJECT_SAMPLE_FACTORS TBI-20 neg-TBI-21 Treatment:TBI Sex=Male; Batch=1a; RAW_FILE_NAME=2018072120.raw SUBJECT_SAMPLE_FACTORS TBI-21 neg-TBI-22 Treatment:TBI Sex=Male; Batch=1a; RAW_FILE_NAME=2018072121.raw SUBJECT_SAMPLE_FACTORS TBI-22 neg-TBI-23 Treatment:TBI Sex=Male; Batch=1a; RAW_FILE_NAME=2018072122.raw SUBJECT_SAMPLE_FACTORS TBI-23 neg-TBI-24 Treatment:TBI Sex=Male; Batch=1a; RAW_FILE_NAME=2018072123.raw SUBJECT_SAMPLE_FACTORS TBI-24 neg-TBI-25 Treatment:TBI Sex=Male; Batch=1a; RAW_FILE_NAME=2018072124.raw SUBJECT_SAMPLE_FACTORS TBI-25 neg-TBI-26 Treatment:TBI Sex=Male; Batch=1a; RAW_FILE_NAME=2018072125.raw SUBJECT_SAMPLE_FACTORS TBI-27 neg-TBI-27 Treatment:TBI Sex=Male; Batch=1a; RAW_FILE_NAME=2018072127.raw SUBJECT_SAMPLE_FACTORS TBI-28 neg-TBI-28 Treatment:TBI Sex=Female; Batch=1a; RAW_FILE_NAME=2018072128.raw SUBJECT_SAMPLE_FACTORS TBI-29 neg-TBI-29 Treatment:TBI Sex=Male; Batch=1a; RAW_FILE_NAME=2018072129.raw SUBJECT_SAMPLE_FACTORS TBI-30 neg-TBI-30 Treatment:TBI Sex=Male; Batch=1a; RAW_FILE_NAME=2018072130.raw SUBJECT_SAMPLE_FACTORS TBI-31 neg-TBI-31 Treatment:TBI Sex=Male; Batch=1a; RAW_FILE_NAME=2018072131.raw SUBJECT_SAMPLE_FACTORS TBI-32 neg-TBI-32 Treatment:TBI Sex=Male; Batch=1a; RAW_FILE_NAME=2018072132.raw SUBJECT_SAMPLE_FACTORS TBI-33 neg-TBI-33 Treatment:TBI Sex=Female; Batch=1a; RAW_FILE_NAME=2018072133.raw SUBJECT_SAMPLE_FACTORS TBI-35 neg-TBI-34 Treatment:TBI Sex=Male; Batch=1a; RAW_FILE_NAME=2018072135.raw SUBJECT_SAMPLE_FACTORS TBI-36 neg-TBI-35 Treatment:TBI Sex=Male; Batch=1a; RAW_FILE_NAME=2018072136.raw SUBJECT_SAMPLE_FACTORS TBI-37 neg-TBI-36 Treatment:TBI Sex=Male; Batch=1a; RAW_FILE_NAME=2018072137.raw SUBJECT_SAMPLE_FACTORS TBI-38 neg-TBI-37 Treatment:TBI Sex=Male; Batch=1a; RAW_FILE_NAME=2018072138.raw SUBJECT_SAMPLE_FACTORS TBI-39 neg-TBI-38 Treatment:TBI Sex=Male; Batch=1a; RAW_FILE_NAME=2018072139.raw SUBJECT_SAMPLE_FACTORS TBI-50 pos-Pre-TBI-1 Treatment:Control Sex=Male; Batch=1b; RAW_FILE_NAME=20180720A01.raw SUBJECT_SAMPLE_FACTORS TBI-58 pos-Pre-TBI-2 Treatment:Control Sex=Male; Batch=1b; RAW_FILE_NAME=20180720A02.raw SUBJECT_SAMPLE_FACTORS TBI-41 pos-Pre-TBI-5 Treatment:Control Sex=Female; Batch=1b; RAW_FILE_NAME=20180720A03.raw SUBJECT_SAMPLE_FACTORS TBI-55 pos-Pre-TBI-6 Treatment:Control Sex=Male; Batch=1b; RAW_FILE_NAME=20180720A04.raw SUBJECT_SAMPLE_FACTORS TBI-67 pos-Pre-TBI-7 Treatment:Control Sex=Male; Batch=1b; RAW_FILE_NAME=20180720A05.raw SUBJECT_SAMPLE_FACTORS TBI-49 pos-Pre-TBI-8 Treatment:Control Sex=Male; Batch=1b; RAW_FILE_NAME=20180720A06.raw SUBJECT_SAMPLE_FACTORS TBI-52 pos-Pre-TBI-9 Treatment:Control Sex=Male; Batch=1b; RAW_FILE_NAME=20180720A07.raw SUBJECT_SAMPLE_FACTORS TBI-48 pos-Pre-TBI-10 Treatment:Control Sex=Male; Batch=1b; RAW_FILE_NAME=20180720A08.raw SUBJECT_SAMPLE_FACTORS TBI-70 pos-Pre-TBI-11 Treatment:Control Sex=Male; Batch=1b; RAW_FILE_NAME=20180720A09.raw SUBJECT_SAMPLE_FACTORS TBI-64 pos-Pre-TBI-12 Treatment:Control Sex=Female; Batch=1b; RAW_FILE_NAME=20180720A10.raw SUBJECT_SAMPLE_FACTORS TBI-71 pos-Pre-TBI-13 Treatment:Control Sex=Male; Batch=1b; RAW_FILE_NAME=20180720A11.raw SUBJECT_SAMPLE_FACTORS TBI-53 pos-Pre-TBI-14 Treatment:Control Sex=Male; Batch=1b; RAW_FILE_NAME=20180720A12.raw SUBJECT_SAMPLE_FACTORS TBI-76 pos-Pre-TBI-15 Treatment:Control Sex=Male; Batch=1b; RAW_FILE_NAME=20180720A13.raw SUBJECT_SAMPLE_FACTORS TBI-47 pos-Pre-TBI-16 Treatment:Control Sex=Female; Batch=1b; RAW_FILE_NAME=20180720A14.raw SUBJECT_SAMPLE_FACTORS TBI-59 pos-Pre-TBI-17 Treatment:Control Sex=Female; Batch=1b; RAW_FILE_NAME=20180720A15.raw SUBJECT_SAMPLE_FACTORS TBI-72 pos-Pre-TBI-18 Treatment:Control Sex=Male; Batch=1b; RAW_FILE_NAME=20180720A16.raw SUBJECT_SAMPLE_FACTORS TBI-57 pos-Pre-TBI-19 Treatment:Control Sex=Female; Batch=1b; RAW_FILE_NAME=20180720A18.raw SUBJECT_SAMPLE_FACTORS TBI-45 pos-Pre-TBI-20 Treatment:Control Sex=Female; Batch=1b; RAW_FILE_NAME=20180720A19.raw SUBJECT_SAMPLE_FACTORS TBI-43 pos-Pre-TBI-21 Treatment:Control Sex=Male; Batch=1b; RAW_FILE_NAME=20180720A20.raw SUBJECT_SAMPLE_FACTORS TBI-68 pos-Pre-TBI-22 Treatment:Control Sex=Male; Batch=1b; RAW_FILE_NAME=20180720A21.raw SUBJECT_SAMPLE_FACTORS TBI-73 pos-Pre-TBI-23 Treatment:Control Sex=Male; Batch=1b; RAW_FILE_NAME=20180720A22.raw SUBJECT_SAMPLE_FACTORS TBI-78 pos-Pre-TBI-24 Treatment:Control Sex=Male; Batch=1b; RAW_FILE_NAME=20180720A23.raw SUBJECT_SAMPLE_FACTORS TBI-77 pos-Pre-TBI-25 Treatment:Control Sex=Male; Batch=1b; RAW_FILE_NAME=20180720A24.raw SUBJECT_SAMPLE_FACTORS TBI-61 pos-Pre-TBI-26 Treatment:Control Sex=Male; Batch=1b; RAW_FILE_NAME=20180720A25.raw SUBJECT_SAMPLE_FACTORS TBI-66 pos-Pre-TBI-27 Treatment:Control Sex=Male; Batch=1b; RAW_FILE_NAME=20180720A27.raw SUBJECT_SAMPLE_FACTORS TBI-75 pos-Pre-TBI-28 Treatment:Control Sex=Female; Batch=1b; RAW_FILE_NAME=20180720A28.raw SUBJECT_SAMPLE_FACTORS TBI-62 pos-Pre-TBI-29 Treatment:Control Sex=Male; Batch=1b; RAW_FILE_NAME=20180720A29.raw SUBJECT_SAMPLE_FACTORS TBI-74 pos-Pre-TBI-30 Treatment:Control Sex=Male; Batch=1b; RAW_FILE_NAME=20180720A30.raw SUBJECT_SAMPLE_FACTORS TBI-56 pos-Pre-TBI-31 Treatment:Control Sex=Male; Batch=1b; RAW_FILE_NAME=20180720A31.raw SUBJECT_SAMPLE_FACTORS TBI-60 pos-Pre-TBI-32 Treatment:Control Sex=Male; Batch=1b; RAW_FILE_NAME=20180720A32.raw SUBJECT_SAMPLE_FACTORS TBI-69 pos-Pre-TBI-33 Treatment:Control Sex=Female; Batch=1b; RAW_FILE_NAME=20180720A33.raw SUBJECT_SAMPLE_FACTORS TBI-46 pos-Pre-TBI-34 Treatment:Control Sex=Male; Batch=1b; RAW_FILE_NAME=20180720A35.raw SUBJECT_SAMPLE_FACTORS TBI-79 pos-Pre-TBI-35 Treatment:Control Sex=Male; Batch=1b; RAW_FILE_NAME=20180720A36.raw SUBJECT_SAMPLE_FACTORS TBI-65 pos-Pre-TBI-36 Treatment:Control Sex=Male; Batch=1b; RAW_FILE_NAME=20180720A37.raw SUBJECT_SAMPLE_FACTORS TBI-63 pos-Pre-TBI-37 Treatment:Control Sex=Male; Batch=1b; RAW_FILE_NAME=20180720A38.raw SUBJECT_SAMPLE_FACTORS TBI-42 pos-Pre-TBI-38 Treatment:Control Sex=Male; Batch=1b; RAW_FILE_NAME=20180720A39.raw SUBJECT_SAMPLE_FACTORS TBI-1 pos-TBI-1 Treatment:TBI Sex=Male; Batch=1b; RAW_FILE_NAME=2018071901.raw SUBJECT_SAMPLE_FACTORS TBI-2 pos-TBI-2 Treatment:TBI Sex=Male; Batch=1b; RAW_FILE_NAME=2018071902.raw SUBJECT_SAMPLE_FACTORS TBI-3 pos-TBI-5 Treatment:TBI Sex=Female; Batch=1b; RAW_FILE_NAME=2018071903.raw SUBJECT_SAMPLE_FACTORS TBI-4 pos-TBI-6 Treatment:TBI Sex=Male; Batch=1b; RAW_FILE_NAME=2018071904.raw SUBJECT_SAMPLE_FACTORS TBI-5 pos-TBI-7 Treatment:TBI Sex=Male; Batch=1b; RAW_FILE_NAME=2018071905.raw SUBJECT_SAMPLE_FACTORS TBI-6 pos-TBI-8 Treatment:TBI Sex=Male; Batch=1b; RAW_FILE_NAME=2018071906.raw SUBJECT_SAMPLE_FACTORS TBI-7 pos-TBI-9 Treatment:TBI Sex=Male; Batch=1b; RAW_FILE_NAME=2018071907.raw SUBJECT_SAMPLE_FACTORS TBI-8 pos-TBI-10 Treatment:TBI Sex=Male; Batch=1b; RAW_FILE_NAME=2018071908.raw SUBJECT_SAMPLE_FACTORS TBI-9 pos-TBI-11 Treatment:TBI Sex=Male; Batch=1b; RAW_FILE_NAME=2018071909.raw SUBJECT_SAMPLE_FACTORS TBI-10 pos-TBI-12 Treatment:TBI Sex=Female; Batch=1b; RAW_FILE_NAME=2018071910.raw SUBJECT_SAMPLE_FACTORS TBI-11 pos-TBI-13 Treatment:TBI Sex=Male; Batch=1b; RAW_FILE_NAME=2018071911.raw SUBJECT_SAMPLE_FACTORS TBI-12 pos-TBI-14 Treatment:TBI Sex=Male; Batch=1b; RAW_FILE_NAME=2018071912.raw SUBJECT_SAMPLE_FACTORS TBI-13 pos-TBI-15 Treatment:TBI Sex=Male; Batch=1b; RAW_FILE_NAME=2018071913.raw SUBJECT_SAMPLE_FACTORS TBI-14 pos-TBI-16 Treatment:TBI Sex=Female; Batch=1b; RAW_FILE_NAME=2018071914.raw SUBJECT_SAMPLE_FACTORS TBI-15 pos-TBI-17 Treatment:TBI Sex=Female; Batch=1b; RAW_FILE_NAME=2018071915.raw SUBJECT_SAMPLE_FACTORS TBI-16 pos-TBI-18 Treatment:TBI Sex=Male; Batch=1b; RAW_FILE_NAME=2018071916.raw SUBJECT_SAMPLE_FACTORS TBI-18 pos-TBI-19 Treatment:TBI Sex=Female; Batch=1b; RAW_FILE_NAME=2018071918.raw SUBJECT_SAMPLE_FACTORS TBI-19 pos-TBI-20 Treatment:TBI Sex=Female; Batch=1b; RAW_FILE_NAME=2018071919.raw SUBJECT_SAMPLE_FACTORS TBI-20 pos-TBI-21 Treatment:TBI Sex=Male; Batch=1b; RAW_FILE_NAME=2018071920.raw SUBJECT_SAMPLE_FACTORS TBI-21 pos-TBI-22 Treatment:TBI Sex=Male; Batch=1b; RAW_FILE_NAME=2018071921.raw SUBJECT_SAMPLE_FACTORS TBI-22 pos-TBI-23 Treatment:TBI Sex=Male; Batch=1b; RAW_FILE_NAME=2018071922.raw SUBJECT_SAMPLE_FACTORS TBI-23 pos-TBI-24 Treatment:TBI Sex=Male; Batch=1b; RAW_FILE_NAME=2018071923.raw SUBJECT_SAMPLE_FACTORS TBI-24 pos-TBI-25 Treatment:TBI Sex=Male; Batch=1b; RAW_FILE_NAME=2018071924.raw SUBJECT_SAMPLE_FACTORS TBI-25 pos-TBI-26 Treatment:TBI Sex=Male; Batch=1b; RAW_FILE_NAME=2018071925.raw SUBJECT_SAMPLE_FACTORS TBI-27 pos-TBI-27 Treatment:TBI Sex=Male; Batch=1b; RAW_FILE_NAME=2018071927.raw SUBJECT_SAMPLE_FACTORS TBI-28 pos-TBI-28 Treatment:TBI Sex=Female; Batch=1b; RAW_FILE_NAME=2018071928.raw SUBJECT_SAMPLE_FACTORS TBI-29 pos-TBI-29 Treatment:TBI Sex=Male; Batch=1b; RAW_FILE_NAME=2018071929.raw SUBJECT_SAMPLE_FACTORS TBI-30 pos-TBI-30 Treatment:TBI Sex=Male; Batch=1b; RAW_FILE_NAME=2018071930.raw SUBJECT_SAMPLE_FACTORS TBI-31 pos-TBI-31 Treatment:TBI Sex=Male; Batch=1b; RAW_FILE_NAME=2018071931.raw SUBJECT_SAMPLE_FACTORS TBI-32 pos-TBI-32 Treatment:TBI Sex=Male; Batch=1b; RAW_FILE_NAME=2018071932.raw SUBJECT_SAMPLE_FACTORS TBI-33 pos-TBI-33 Treatment:TBI Sex=Female; Batch=1b; RAW_FILE_NAME=2018071933.raw SUBJECT_SAMPLE_FACTORS TBI-35 pos-TBI-34 Treatment:TBI Sex=Male; Batch=1b; RAW_FILE_NAME=2018071935.raw SUBJECT_SAMPLE_FACTORS TBI-36 pos-TBI-35 Treatment:TBI Sex=Male; Batch=1b; RAW_FILE_NAME=2018071936.raw SUBJECT_SAMPLE_FACTORS TBI-37 pos-TBI-36 Treatment:TBI Sex=Male; Batch=1b; RAW_FILE_NAME=2018071937.raw SUBJECT_SAMPLE_FACTORS TBI-38 pos-TBI-37 Treatment:TBI Sex=Male; Batch=1b; RAW_FILE_NAME=2018071938.raw SUBJECT_SAMPLE_FACTORS TBI-39 pos-TBI-38 Treatment:TBI Sex=Male; Batch=1b; RAW_FILE_NAME=2018071939.raw SUBJECT_SAMPLE_FACTORS TBI-50 GC-Pre-TBI-1 Treatment:Control Sex=Male; Batch=2; RAW_FILE_NAME=TBI-A1.CDF SUBJECT_SAMPLE_FACTORS TBI-58 GC-Pre-TBI-2 Treatment:Control Sex=Male; Batch=2; RAW_FILE_NAME=TBI-A2.CDF SUBJECT_SAMPLE_FACTORS TBI-41 GC-Pre-TBI-5 Treatment:Control Sex=Female; Batch=2; RAW_FILE_NAME=TBI-A3.CDF SUBJECT_SAMPLE_FACTORS TBI-55 GC-Pre-TBI-6 Treatment:Control Sex=Male; Batch=2; RAW_FILE_NAME=TBI-A4.CDF SUBJECT_SAMPLE_FACTORS TBI-67 GC-Pre-TBI-7 Treatment:Control Sex=Male; Batch=2; RAW_FILE_NAME=TBI-A5.CDF SUBJECT_SAMPLE_FACTORS TBI-49 GC-Pre-TBI-8 Treatment:Control Sex=Male; Batch=2; RAW_FILE_NAME=TBI-A6.CDF SUBJECT_SAMPLE_FACTORS TBI-52 GC-Pre-TBI-9 Treatment:Control Sex=Male; Batch=2; RAW_FILE_NAME=TBI-A7.CDF SUBJECT_SAMPLE_FACTORS TBI-48 GC-Pre-TBI-10 Treatment:Control Sex=Male; Batch=2; RAW_FILE_NAME=TBI-A8.CDF SUBJECT_SAMPLE_FACTORS TBI-70 GC-Pre-TBI-11 Treatment:Control Sex=Male; Batch=2; RAW_FILE_NAME=TBI-A9.CDF SUBJECT_SAMPLE_FACTORS TBI-64 GC-Pre-TBI-12 Treatment:Control Sex=Female; Batch=2; RAW_FILE_NAME=TBI-A10.CDF SUBJECT_SAMPLE_FACTORS TBI-71 GC-Pre-TBI-13 Treatment:Control Sex=Male; Batch=2; RAW_FILE_NAME=TBI-A11.CDF SUBJECT_SAMPLE_FACTORS TBI-53 GC-Pre-TBI-14 Treatment:Control Sex=Male; Batch=2; RAW_FILE_NAME=TBI-A12.CDF SUBJECT_SAMPLE_FACTORS TBI-76 GC-Pre-TBI-15 Treatment:Control Sex=Male; Batch=2; RAW_FILE_NAME=TBI-A13.CDF SUBJECT_SAMPLE_FACTORS TBI-47 GC-Pre-TBI-16 Treatment:Control Sex=Female; Batch=2; RAW_FILE_NAME=TBI-A14.CDF SUBJECT_SAMPLE_FACTORS TBI-59 GC-Pre-TBI-17 Treatment:Control Sex=Female; Batch=2; RAW_FILE_NAME=TBI-A15.CDF SUBJECT_SAMPLE_FACTORS TBI-72 GC-Pre-TBI-18 Treatment:Control Sex=Male; Batch=2; RAW_FILE_NAME=TBI-A16.CDF SUBJECT_SAMPLE_FACTORS TBI-57 GC-Pre-TBI-19 Treatment:Control Sex=Female; Batch=2; RAW_FILE_NAME=TBI-A18.CDF SUBJECT_SAMPLE_FACTORS TBI-45 GC-Pre-TBI-20 Treatment:Control Sex=Female; Batch=2; RAW_FILE_NAME=TBI-A19.CDF SUBJECT_SAMPLE_FACTORS TBI-43 GC-Pre-TBI-21 Treatment:Control Sex=Male; Batch=2; RAW_FILE_NAME=TBI-A20.CDF SUBJECT_SAMPLE_FACTORS TBI-68 GC-Pre-TBI-22 Treatment:Control Sex=Male; Batch=2; RAW_FILE_NAME=TBI-A21.CDF SUBJECT_SAMPLE_FACTORS TBI-73 GC-Pre-TBI-23 Treatment:Control Sex=Male; Batch=2; RAW_FILE_NAME=TBI-A22.CDF SUBJECT_SAMPLE_FACTORS TBI-78 GC-Pre-TBI-24 Treatment:Control Sex=Male; Batch=2; RAW_FILE_NAME=TBI-A23.CDF SUBJECT_SAMPLE_FACTORS TBI-77 GC-Pre-TBI-25 Treatment:Control Sex=Male; Batch=2; RAW_FILE_NAME=TBI-A24.CDF SUBJECT_SAMPLE_FACTORS TBI-61 GC-Pre-TBI-26 Treatment:Control Sex=Male; Batch=2; RAW_FILE_NAME=TBI-A25.CDF SUBJECT_SAMPLE_FACTORS TBI-66 GC-Pre-TBI-27 Treatment:Control Sex=Male; Batch=2; RAW_FILE_NAME=TBI-A27.CDF SUBJECT_SAMPLE_FACTORS TBI-75 GC-Pre-TBI-28 Treatment:Control Sex=Female; Batch=2; RAW_FILE_NAME=TBI-A28.CDF SUBJECT_SAMPLE_FACTORS TBI-62 GC-Pre-TBI-29 Treatment:Control Sex=Male; Batch=2; RAW_FILE_NAME=TBI-A29.CDF SUBJECT_SAMPLE_FACTORS TBI-74 GC-Pre-TBI-30 Treatment:Control Sex=Male; Batch=2; RAW_FILE_NAME=TBI-A30.CDF SUBJECT_SAMPLE_FACTORS TBI-56 GC-Pre-TBI-31 Treatment:Control Sex=Male; Batch=2; RAW_FILE_NAME=TBI-A31.CDF SUBJECT_SAMPLE_FACTORS TBI-60 GC-Pre-TBI-32 Treatment:Control Sex=Male; Batch=2; RAW_FILE_NAME=TBI-A32.CDF SUBJECT_SAMPLE_FACTORS TBI-69 GC-Pre-TBI-33 Treatment:Control Sex=Female; Batch=2; RAW_FILE_NAME=TBI-A33.CDF SUBJECT_SAMPLE_FACTORS TBI-46 GC-Pre-TBI-34 Treatment:Control Sex=Male; Batch=2; RAW_FILE_NAME=TBI-A35.CDF SUBJECT_SAMPLE_FACTORS TBI-79 GC-Pre-TBI-35 Treatment:Control Sex=Male; Batch=2; RAW_FILE_NAME=TBI-A36.CDF SUBJECT_SAMPLE_FACTORS TBI-65 GC-Pre-TBI-36 Treatment:Control Sex=Male; Batch=2; RAW_FILE_NAME=TBI-A37.CDF SUBJECT_SAMPLE_FACTORS TBI-63 GC-Pre-TBI-37 Treatment:Control Sex=Male; Batch=2; RAW_FILE_NAME=TBI-A38.CDF SUBJECT_SAMPLE_FACTORS TBI-42 GC-Pre-TBI-38 Treatment:Control Sex=Male; Batch=2; RAW_FILE_NAME=TBI-A39.CDF SUBJECT_SAMPLE_FACTORS TBI-1 GC-TBI-1 Treatment:TBI Sex=Male; Batch=2; RAW_FILE_NAME=TBI-1.CDF SUBJECT_SAMPLE_FACTORS TBI-2 GC-TBI-2 Treatment:TBI Sex=Male; Batch=2; RAW_FILE_NAME=TBI-2.CDF SUBJECT_SAMPLE_FACTORS TBI-3 GC-TBI-5 Treatment:TBI Sex=Female; Batch=2; RAW_FILE_NAME=TBI-3.CDF SUBJECT_SAMPLE_FACTORS TBI-4 GC-TBI-6 Treatment:TBI Sex=Male; Batch=2; RAW_FILE_NAME=TBI-4.CDF SUBJECT_SAMPLE_FACTORS TBI-5 GC-TBI-7 Treatment:TBI Sex=Male; Batch=2; RAW_FILE_NAME=TBI-5.CDF SUBJECT_SAMPLE_FACTORS TBI-6 GC-TBI-8 Treatment:TBI Sex=Male; Batch=2; RAW_FILE_NAME=TBI-6.CDF SUBJECT_SAMPLE_FACTORS TBI-7 GC-TBI-9 Treatment:TBI Sex=Male; Batch=2; RAW_FILE_NAME=TBI-7.CDF SUBJECT_SAMPLE_FACTORS TBI-8 GC-TBI-10 Treatment:TBI Sex=Male; Batch=2; RAW_FILE_NAME=TBI-8.CDF SUBJECT_SAMPLE_FACTORS TBI-9 GC-TBI-11 Treatment:TBI Sex=Male; Batch=2; RAW_FILE_NAME=TBI-9.CDF SUBJECT_SAMPLE_FACTORS TBI-10 GC-TBI-12 Treatment:TBI Sex=Female; Batch=2; RAW_FILE_NAME=TBI-10.CDF SUBJECT_SAMPLE_FACTORS TBI-11 GC-TBI-13 Treatment:TBI Sex=Male; Batch=2; RAW_FILE_NAME=TBI-11.CDF SUBJECT_SAMPLE_FACTORS TBI-12 GC-TBI-14 Treatment:TBI Sex=Male; Batch=2; RAW_FILE_NAME=TBI-12.CDF SUBJECT_SAMPLE_FACTORS TBI-13 GC-TBI-15 Treatment:TBI Sex=Male; Batch=2; RAW_FILE_NAME=TBI-13.CDF SUBJECT_SAMPLE_FACTORS TBI-14 GC-TBI-16 Treatment:TBI Sex=Female; Batch=2; RAW_FILE_NAME=TBI-14.CDF SUBJECT_SAMPLE_FACTORS TBI-15 GC-TBI-17 Treatment:TBI Sex=Female; Batch=2; RAW_FILE_NAME=TBI-15.CDF SUBJECT_SAMPLE_FACTORS TBI-16 GC-TBI-18 Treatment:TBI Sex=Male; Batch=2; RAW_FILE_NAME=TBI-16.CDF SUBJECT_SAMPLE_FACTORS TBI-18 GC-TBI-19 Treatment:TBI Sex=Female; Batch=2; RAW_FILE_NAME=TBI-18.CDF SUBJECT_SAMPLE_FACTORS TBI-19 GC-TBI-20 Treatment:TBI Sex=Female; Batch=2; RAW_FILE_NAME=TBI-19.CDF SUBJECT_SAMPLE_FACTORS TBI-20 GC-TBI-21 Treatment:TBI Sex=Male; Batch=2; RAW_FILE_NAME=TBI-20.CDF SUBJECT_SAMPLE_FACTORS TBI-21 GC-TBI-22 Treatment:TBI Sex=Male; Batch=2; RAW_FILE_NAME=TBI-21.CDF SUBJECT_SAMPLE_FACTORS TBI-22 GC-TBI-23 Treatment:TBI Sex=Male; Batch=2; RAW_FILE_NAME=TBI-22.CDF SUBJECT_SAMPLE_FACTORS TBI-23 GC-TBI-24 Treatment:TBI Sex=Male; Batch=2; RAW_FILE_NAME=TBI-23.CDF SUBJECT_SAMPLE_FACTORS TBI-24 GC-TBI-25 Treatment:TBI Sex=Male; Batch=2; RAW_FILE_NAME=TBI-24.CDF SUBJECT_SAMPLE_FACTORS TBI-25 GC-TBI-26 Treatment:TBI Sex=Male; Batch=2; RAW_FILE_NAME=TBI-25.CDF SUBJECT_SAMPLE_FACTORS TBI-27 GC-TBI-27 Treatment:TBI Sex=Male; Batch=2; RAW_FILE_NAME=TBI-27.CDF SUBJECT_SAMPLE_FACTORS TBI-28 GC-TBI-28 Treatment:TBI Sex=Female; Batch=2; RAW_FILE_NAME=TBI-28.CDF SUBJECT_SAMPLE_FACTORS TBI-29 GC-TBI-29 Treatment:TBI Sex=Male; Batch=2; RAW_FILE_NAME=TBI-29.CDF SUBJECT_SAMPLE_FACTORS TBI-30 GC-TBI-30 Treatment:TBI Sex=Male; Batch=2; RAW_FILE_NAME=TBI-30.CDF SUBJECT_SAMPLE_FACTORS TBI-31 GC-TBI-31 Treatment:TBI Sex=Male; Batch=2; RAW_FILE_NAME=TBI-31.CDF SUBJECT_SAMPLE_FACTORS TBI-32 GC-TBI-32 Treatment:TBI Sex=Male; Batch=2; RAW_FILE_NAME=TBI-32.CDF SUBJECT_SAMPLE_FACTORS TBI-33 GC-TBI-33 Treatment:TBI Sex=Female; Batch=2; RAW_FILE_NAME=TBI-33.CDF SUBJECT_SAMPLE_FACTORS TBI-35 GC-TBI-34 Treatment:TBI Sex=Male; Batch=2; RAW_FILE_NAME=TBI-35.CDF SUBJECT_SAMPLE_FACTORS TBI-36 GC-TBI-35 Treatment:TBI Sex=Male; Batch=2; RAW_FILE_NAME=TBI-36.CDF SUBJECT_SAMPLE_FACTORS TBI-37 GC-TBI-36 Treatment:TBI Sex=Male; Batch=2; RAW_FILE_NAME=TBI-37.CDF SUBJECT_SAMPLE_FACTORS TBI-38 GC-TBI-37 Treatment:TBI Sex=Male; Batch=2; RAW_FILE_NAME=TBI-38.CDF SUBJECT_SAMPLE_FACTORS TBI-39 GC-TBI-38 Treatment:TBI Sex=Male; Batch=2; RAW_FILE_NAME=TBI-39.CDF #COLLECTION CO:COLLECTION_SUMMARY whole blood was collected prior to irradiation (3 days before the first dose of CO:COLLECTION_SUMMARY TBI) and at approximately 72h after the end of radiation. CO:SAMPLE_TYPE Blood (whole) #TREATMENT TR:TREATMENT_SUMMARY 36 patients (28 male and 8 female) received 2 Gy twice a day for three TR:TREATMENT_SUMMARY consecutive days (total dose of 12 Gy) at a dose rate 8cGy/min using a six MV TR:TREATMENT_SUMMARY medical linear accelerator (Siemens, KD22). The lung was shielded and the dose TR:TREATMENT_SUMMARY of supplemental electron fields was no more than 8 Gy. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY GC-MS： 200μL of methanol containing 0.5μg/ml tridecanoic acid (IS) was added SP:SAMPLEPREP_SUMMARY into 50μL plasma. After vortexmixing, the solution was centrifuged at 13000 rpm SP:SAMPLEPREP_SUMMARY for 15 min at 4 ℃. Then the supernatant was transferred into a new eppendorf SP:SAMPLEPREP_SUMMARY tube and dried by vacuum (LABCONCO, USA). The dried sample was re-dissolved in SP:SAMPLEPREP_SUMMARY 50μL methoxyamine solution (20 mg/mL) for the oximation reaction (37℃,1.5h), SP:SAMPLEPREP_SUMMARY which was followed by a silylation reaction with 50μL MSTFA (37℃,1.5h). SP:SAMPLEPREP_SUMMARY Finally, the derivatized sample was centrifuged at 13 000 rpm for 15 min and the SP:SAMPLEPREP_SUMMARY supernatant was used for the GC-MS analysis. LC-MS： The internal standards SP:SAMPLEPREP_SUMMARY (ISs) were dissolved in acetonitrile including d4-choline (d4-CA, 8μg/mL), SP:SAMPLEPREP_SUMMARY C19:0 lysoPC (4μg/mL), C17:0-C17:0 PC (8μg/mL), C17:0-C17:0 PE (8μg/mL), SP:SAMPLEPREP_SUMMARY d3-C16:0 free fatty acids (d3-C16:0 FFA, 8μg/mL), d4-cholic acid (CA, 4μg/mL) SP:SAMPLEPREP_SUMMARY and d4-chenodeoxycholic acid (d4-CDCA, 4μg/mL). For LC-MS analysis, 200 μL ISs SP:SAMPLEPREP_SUMMARY was added into 50 μL plasma sample for the protein precipitation. After SP:SAMPLEPREP_SUMMARY vortexing, the sample was centrifuged for 10 min (14,000 rpm, 4 ℃), the SP:SAMPLEPREP_SUMMARY supernatant (180 μL ) was redissolved with 100μ L 50% methanol before LC-MS SP:SAMPLEPREP_SUMMARY analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 7890A CH:COLUMN_NAME Agilent DB-5ms (30m x 0.25mm, 0.25um) CH:SOLVENT_A / CH:SOLVENT_B / CH:FLOW_GRADIENT The oven temperature was initially set to 70°C, held for 3min, and then CH:FLOW_GRADIENT increased to 310°C at a rate of 5°C/min, and finally kept for 10min. CH:FLOW_RATE 1.2 mL/min CH:COLUMN_TEMPERATURE 280 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 5977 MS:INSTRUMENT_TYPE Single quadrupole MS:MS_TYPE EI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS Detector voltage was set at 1.25kV, EI electron impact 70eV. The solvent cutting MS:MS_COMMENTS time was set at 3.5 min. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS pmoles/l MS_METABOLITE_DATA_START Samples GC-Pre-TBI-1 GC-Pre-TBI-2 GC-Pre-TBI-5 GC-Pre-TBI-6 GC-Pre-TBI-7 GC-Pre-TBI-8 GC-Pre-TBI-9 GC-Pre-TBI-10 GC-Pre-TBI-11 GC-Pre-TBI-12 GC-Pre-TBI-13 GC-Pre-TBI-14 GC-Pre-TBI-15 GC-Pre-TBI-16 GC-Pre-TBI-17 GC-Pre-TBI-18 GC-Pre-TBI-19 GC-Pre-TBI-20 GC-Pre-TBI-21 GC-Pre-TBI-22 GC-Pre-TBI-23 GC-Pre-TBI-24 GC-Pre-TBI-25 GC-Pre-TBI-26 GC-Pre-TBI-27 GC-Pre-TBI-28 GC-Pre-TBI-29 GC-Pre-TBI-30 GC-Pre-TBI-31 GC-Pre-TBI-32 GC-Pre-TBI-33 GC-Pre-TBI-34 GC-Pre-TBI-35 GC-Pre-TBI-36 GC-Pre-TBI-37 GC-Pre-TBI-38 GC-TBI-1 GC-TBI-2 GC-TBI-5 GC-TBI-6 GC-TBI-7 GC-TBI-8 GC-TBI-9 GC-TBI-10 GC-TBI-11 GC-TBI-12 GC-TBI-13 GC-TBI-14 GC-TBI-15 GC-TBI-16 GC-TBI-17 GC-TBI-18 GC-TBI-19 GC-TBI-20 GC-TBI-21 GC-TBI-22 GC-TBI-23 GC-TBI-24 GC-TBI-25 GC-TBI-26 GC-TBI-27 GC-TBI-28 GC-TBI-29 GC-TBI-30 GC-TBI-31 GC-TBI-32 GC-TBI-33 GC-TBI-34 GC-TBI-35 GC-TBI-36 GC-TBI-37 GC-TBI-38 Factors Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Cyclotetrasiloxane 0.55 0.49 0.63 0.52 0.91 0.43 0.50 0.47 0.55 0.56 0.45 0.59 0.51 0.55 0.56 0.54 0.68 0.64 0.52 0.63 0.95 0.63 0.55 0.66 0.66 0.58 0.50 0.63 0.48 0.54 0.64 0.67 0.64 0.57 0.52 0.69 0.69 0.76 0.67 0.95 0.63 0.63 0.61 0.58 0.50 0.45 0.50 0.51 0.45 0.54 0.51 0.58 0.50 0.50 0.50 0.55 0.56 0.70 0.60 0.54 0.59 0.65 0.49 0.56 0.61 1.26 0.57 0.59 0.65 0.65 0.74 0.74 Tris(trimethylsilyl)borate 3.66 2.53 3.54 1.97 2.75 1.07 3.13 2.87 83.56 3.15 2.25 5.63 3.22 4.19 3.05 1.62 4.98 3.66 3.76 3.96 3.61 3.64 8.16 4.88 4.04 3.18 3.79 5.48 1.87 2.49 4.95 6.41 3.04 6.25 3.32 3.61 2.21 4.85 7.76 3.22 4.77 2.90 6.28 2.80 1.82 7.00 3.41 4.02 1.99 3.09 1.86 6.78 4.71 5.33 5.78 6.33 6.15 4.31 2.07 2.59 3.77 2.93 2.68 1.58 1.69 1.62 5.35 1.95 4.74 4.95 4.99 4.67 1,2-Bis(trimethylsiloxy)ethane 6.25 5.07 6.24 7.60 9.77 3.83 8.00 7.17 12.42 6.61 4.93 6.95 7.83 6.98 5.93 6.49 9.16 10.55 10.00 10.38 7.98 7.19 7.45 15.82 7.39 6.39 10.60 8.58 5.85 6.27 8.11 11.22 5.82 6.62 7.37 9.51 9.88 10.24 7.13 6.10 8.71 8.12 11.09 6.54 4.55 5.18 5.36 5.34 5.83 9.61 5.51 7.04 4.57 6.43 9.82 8.24 6.96 6.34 7.99 10.83 6.75 5.84 8.21 6.35 5.95 7.05 6.38 6.55 6.62 10.88 10.56 7.22 N-Ethyl-2-phenethylamine 4.74 1.56 1.40 0.67 27.30 0.90 1.67 1.65 1.13 1.87 1.46 1.22 1.91 1.13 1.75 0.47 1.39 1.38 0.98 1.32 3.73 1.93 1.71 2.95 3.41 1.20 0.94 1.02 1.06 1.10 1.61 1.52 1.43 1.43 0.68 2.13 2.61 1.34 1.45 1.23 3.06 1.31 1.05 1.44 1.02 0.66 1.91 0.61 0.78 0.73 0.59 0.49 0.68 0.86 0.77 0.95 0.77 0.95 1.49 1.37 1.53 0.84 0.97 0.66 1.56 0.17 0.89 0.80 0.90 0.52 1.55 0.79 Silane 11.92 9.73 12.93 10.69 12.42 7.94 10.59 9.07 11.17 11.36 8.20 12.20 10.80 11.25 10.88 10.58 14.19 13.22 10.46 12.95 13.36 13.01 11.39 12.76 13.39 12.05 10.15 12.74 9.82 10.86 12.95 12.22 13.17 11.47 10.68 14.24 14.39 15.75 13.66 10.75 13.21 13.33 12.93 12.72 9.00 8.59 9.22 9.21 8.37 10.71 10.12 11.28 10.17 10.04 10.51 11.25 11.39 14.26 12.15 11.56 10.40 13.01 10.30 11.66 12.48 8.86 11.72 12.40 13.23 13.48 15.48 15.38 3-methyl-2-oxobutanoic acid 0.24 0.22 0.32 0.18 0.35 0.29 0.39 1.08 0.67 1.93 0.13 0.54 0.49 1.00 0.67 0.50 0.38 0.14 0.30 0.99 0.29 0.60 0.31 0.69 1.34 0.69 1.45 0.46 0.17 0.82 0.54 0.32 0.92 0.32 0.54 0.26 0.30 0.10 0.21 0.09 0.23 0.25 0.11 0.15 0.32 0.23 0.05 0.12 0.15 0.67 0.32 0.26 0.17 0.12 0.14 0.21 0.20 0.16 0.41 0.27 0.97 0.40 0.35 0.33 0.17 0.56 0.31 0.64 1.06 0.23 0.23 0.19 2,3-BUTANEDIOL 1 0.61 0.47 0.36 0.92 1.57 0.53 0.50 0.54 2.32 0.64 0.90 0.56 0.99 0.33 0.50 0.41 0.39 0.38 1.33 0.87 1.15 0.55 0.39 2.02 1.21 0.50 1.22 0.47 0.24 0.64 1.15 0.88 0.80 0.48 0.76 0.79 0.61 0.79 0.84 0.42 1.85 0.56 0.43 0.58 0.38 2.69 0.69 13.63 0.23 0.59 1.99 0.66 0.42 0.41 0.54 1.40 0.42 0.60 0.87 0.98 1.22 0.47 0.55 0.54 0.50 8.65 0.53 18.97 40.45 11.46 1.66 0.60 Silicic acid 0.43 0.35 0.44 0.37 0.45 0.31 0.37 0.32 0.40 0.41 0.32 0.43 0.38 0.40 0.40 0.38 0.51 0.47 0.37 0.46 0.50 0.45 0.42 0.44 0.47 0.42 0.37 0.46 0.36 0.39 0.47 0.44 0.46 0.41 0.39 0.50 0.49 0.55 0.48 0.39 0.46 0.47 0.45 0.44 0.34 0.33 0.36 0.35 0.32 0.39 0.36 0.41 0.37 0.37 0.38 0.40 0.41 0.50 0.43 0.41 0.38 0.46 0.37 0.43 0.45 0.35 0.42 0.45 0.47 0.48 0.54 0.53 N-Trimethylsilylmethoxyamine 1.91 1.29 2.00 3.97 8.37 0.94 1.63 3.88 4.41 2.85 1.80 3.41 1.91 1.44 3.47 1.83 2.16 1.73 3.16 2.32 17.92 3.68 3.60 2.37 3.71 3.29 2.96 3.08 1.09 1.27 2.92 2.26 3.56 2.70 3.79 1.42 4.62 4.10 3.37 23.52 3.84 2.62 2.90 2.04 1.85 2.24 4.02 2.78 2.13 2.50 3.01 2.69 3.07 2.48 2.88 2.85 2.89 2.92 4.44 1.20 4.53 3.27 2.82 3.67 2.94 61.86 1.74 6.14 4.88 2.46 4.58 2.99 Phosphonic acid 3.51 1.48 2.74 1.69 4.92 1.27 2.79 6.91 3.05 2.00 1.58 4.12 11.77 1.12 3.77 3.71 2.55 2.08 3.01 2.98 2.60 6.51 1.41 5.43 1.62 3.74 6.74 3.26 2.63 1.77 2.94 2.25 2.21 1.18 1.41 1.93 3.83 3.38 3.37 3.06 4.34 2.83 2.17 3.26 2.28 2.00 1.25 1.14 3.07 1.88 1.40 3.02 1.43 1.51 1.57 1.41 1.52 2.23 3.63 4.23 2.93 3.21 2.90 3.19 2.58 3.06 2.73 3.69 1.95 3.06 2.32 1.25 2-aminobutyric acid 1.85 2.66 1.02 2.12 4.67 1.27 2.29 1.35 2.07 0.60 1.98 0.90 2.02 0.68 1.03 0.76 1.17 0.54 1.40 0.45 3.80 0.88 1.35 2.26 2.18 0.99 1.09 0.47 0.78 2.56 1.03 1.38 0.54 1.51 4.55 0.63 0.89 2.35 1.27 3.11 5.55 2.28 1.54 3.47 1.28 1.56 1.97 1.82 0.40 0.95 1.05 0.47 2.24 1.84 1.51 0.73 1.87 1.00 1.55 2.43 1.58 0.96 2.69 1.71 1.11 3.18 2.54 1.62 0.54 0.66 2.54 2.02 2-hydroxypyridine 24.08 11.22 24.82 14.92 24.55 9.10 20.95 14.78 16.56 16.96 10.28 18.27 20.94 12.99 16.24 12.28 29.26 25.94 14.85 19.96 21.22 19.66 13.53 19.41 19.42 20.03 14.95 20.10 11.18 15.39 19.08 25.62 20.43 16.22 15.19 30.56 27.85 30.16 26.39 21.93 26.28 24.67 24.71 24.69 10.05 10.38 11.02 10.77 10.26 12.47 12.21 13.49 12.37 15.88 14.38 15.55 16.09 18.88 17.29 21.97 14.73 18.63 14.95 17.41 18.92 15.12 17.59 20.83 20.11 20.30 23.00 22.60 Tetrasiloxane 2.06 1.69 2.23 1.88 2.36 1.42 1.83 1.59 2.01 1.94 1.51 2.14 1.86 1.94 1.88 1.84 2.43 2.29 1.81 2.23 2.60 2.26 2.05 2.20 2.30 2.07 1.76 2.19 1.70 1.88 2.26 2.17 2.25 1.98 1.85 2.46 2.47 2.73 2.39 2.06 2.28 2.25 2.20 2.18 1.60 1.53 1.71 1.66 1.50 1.84 1.77 1.98 1.77 1.77 1.82 1.93 1.96 2.46 2.09 2.01 1.82 2.25 1.76 1.99 2.16 1.84 2.03 2.18 2.28 2.30 2.70 2.61 2-Propanol 1.02 0.83 1.09 0.91 1.06 0.68 0.90 0.77 0.96 0.96 0.71 1.05 0.92 0.95 0.93 0.90 1.22 1.13 0.89 1.09 1.14 1.11 0.99 1.08 1.13 1.02 0.88 1.09 0.82 0.92 1.11 1.04 1.12 0.97 0.92 1.21 1.22 1.34 1.19 0.92 1.13 1.13 1.11 1.08 0.77 0.74 0.79 0.79 0.72 0.91 0.86 0.97 0.87 0.86 0.90 0.95 0.97 1.21 1.03 0.99 0.88 1.11 0.87 1.00 1.06 0.74 1.00 1.06 1.12 1.15 1.32 1.30 pyruvic acid 15.57 3.29 16.12 6.41 12.99 3.92 29.12 16.15 4.33 2.71 15.36 3.59 44.76 2.20 8.13 28.14 6.90 13.28 26.39 3.17 18.44 11.54 1.61 68.89 16.14 12.60 30.51 12.81 13.00 12.58 11.21 12.00 19.45 1.17 9.75 3.82 16.28 3.44 5.39 4.95 7.43 6.90 7.56 8.38 14.32 11.22 1.60 5.43 9.23 2.60 11.35 19.44 8.19 5.29 8.22 1.22 4.45 8.45 18.12 16.14 19.16 8.05 8.84 15.71 5.68 3.38 27.97 62.93 18.54 2.27 2.32 2.58 Silane1 2.64 1.22 1.65 0.98 2.39 1.01 0.95 0.83 1.15 1.45 1.07 2.88 2.42 1.38 2.91 1.53 1.46 1.41 1.02 1.60 1.71 1.74 1.44 1.80 1.35 1.56 1.19 1.54 1.25 1.42 1.25 2.07 1.65 1.04 0.98 1.84 2.51 2.44 2.61 1.65 2.29 1.58 0.95 1.39 1.19 1.09 1.15 1.17 1.13 1.32 1.33 1.45 1.31 0.90 0.92 1.00 1.09 1.27 1.18 0.79 0.92 1.10 0.93 1.01 1.09 0.82 1.44 2.79 1.64 1.63 1.85 1.82 Tetrasiloxane2 0.07 0.05 0.07 0.07 0.10 0.05 0.06 0.05 0.09 0.11 0.06 0.08 0.06 0.07 0.07 0.06 0.08 0.07 0.05 0.05 0.11 0.09 0.08 0.08 0.07 0.06 0.06 0.06 0.06 0.07 0.13 0.09 0.06 0.06 0.06 0.22 0.07 0.07 0.07 0.10 0.07 0.07 0.06 0.07 0.06 0.05 0.08 0.07 0.04 0.05 0.07 0.09 0.06 0.06 0.06 0.06 0.06 0.08 0.07 0.08 0.14 0.09 0.06 0.06 0.06 0.08 0.07 0.08 0.07 0.07 0.09 0.08 3,7-Dioxa-2,8-disilanonane 3.82 3.02 3.88 3.37 3.96 2.50 3.37 2.91 3.51 3.54 2.57 3.85 3.38 3.50 3.50 3.31 4.44 4.16 3.37 4.02 4.35 4.08 3.70 4.32 4.20 3.81 3.23 4.00 3.03 3.38 4.28 3.80 4.13 3.64 3.40 4.32 4.38 4.75 4.23 3.43 4.10 4.10 4.09 3.94 2.74 2.65 2.84 2.84 2.54 3.26 3.14 3.51 3.20 3.15 3.33 3.47 3.59 4.42 3.84 3.67 3.35 4.06 3.24 3.72 3.89 2.88 3.75 3.92 4.16 4.19 4.88 4.73 Decane 0.96 0.75 1.01 0.64 1.05 0.42 0.84 0.76 0.43 0.77 0.35 0.80 0.83 0.59 0.66 0.53 1.08 1.07 0.36 0.82 0.79 0.85 0.63 0.77 1.03 0.66 0.58 0.70 0.52 0.53 0.92 0.97 0.87 0.84 0.85 1.17 1.09 1.19 0.94 0.79 1.00 1.10 1.05 1.00 0.62 0.47 0.48 0.78 0.50 1.05 1.04 0.65 0.77 1.45 0.66 0.78 1.17 0.88 1.14 0.83 0.64 0.87 0.66 0.73 0.75 0.62 0.74 0.97 0.88 0.80 0.88 0.60 Lactate1 616.22 380.62 617.41 633.88 924.31 611.81 749.64 775.16 632.22 1117.78 469.63 1087.51 1151.71 436.70 678.43 634.12 396.78 467.42 1010.97 817.91 1170.11 992.45 464.35 1415.85 1143.71 735.57 1046.06 770.37 498.73 586.22 424.13 1027.72 489.07 448.34 946.44 771.62 591.38 498.38 444.46 463.56 606.33 599.51 384.64 484.40 447.61 534.83 232.67 236.66 404.65 210.98 404.79 487.66 246.52 274.30 558.76 753.23 506.33 534.44 541.91 597.11 724.91 424.95 515.79 573.79 294.72 625.21 714.18 1562.85 516.73 1154.11 442.33 316.76 Lactate2 59.38 38.51 59.86 63.19 91.71 69.23 74.78 80.08 62.95 118.10 51.60 112.82 124.74 44.00 67.57 66.79 37.26 44.35 106.98 80.91 119.32 100.79 46.09 154.10 118.01 72.36 115.87 76.03 52.24 60.43 40.81 107.01 46.80 43.83 100.87 74.94 56.95 47.25 41.91 43.86 58.49 57.41 36.17 45.76 47.63 58.58 24.13 24.75 43.99 20.88 40.94 49.17 24.11 26.68 55.92 76.58 49.87 52.08 53.24 57.59 73.19 41.02 51.11 56.16 27.92 60.76 70.83 175.90 49.63 119.03 41.96 29.70 3,6-Dioxa-2,7-disilaoctane 0.76 0.31 0.65 0.76 0.06 0.33 0.62 1.16 0.41 1.00 0.05 0.91 0.56 0.12 0.64 0.29 0.54 0.79 0.41 0.77 0.27 0.89 0.59 1.19 1.25 0.70 0.97 0.88 0.10 0.44 0.57 0.62 1.13 0.54 0.75 0.52 1.34 0.94 1.10 0.92 1.33 1.46 1.26 1.79 0.71 0.53 0.55 0.54 0.61 0.39 0.62 0.36 0.56 1.12 1.04 1.37 1.80 0.61 1.01 1.22 1.99 0.66 0.86 0.53 0.49 534.84 0.50 2.21 2.21 0.80 0.43 0.77 4-Butyl-indan-5-ol 0.82 0.43 0.49 1.01 0.50 0.23 0.51 1.68 0.66 1.32 0.23 1.16 0.69 0.30 0.81 0.28 0.45 0.54 0.51 0.69 0.53 0.91 0.65 1.18 1.80 0.89 1.24 0.74 0.21 0.57 0.61 0.74 1.38 0.53 1.23 0.34 0.94 1.32 1.52 0.77 1.62 1.09 1.34 1.28 0.83 0.77 0.25 0.39 0.76 0.48 0.81 0.25 0.68 1.49 1.69 2.32 2.95 0.72 1.22 1.17 2.05 0.91 1.42 0.65 0.51 145.94 0.53 3.21 3.39 0.91 0.48 0.99 Gly-Gly 0.04 0.01 0.04 0.01 0.04 0.01 0.04 0.02 0.02 0.02 0.02 0.04 0.04 0.02 0.01 0.01 0.06 0.04 0.02 0.02 0.03 0.02 0.01 0.03 0.02 0.03 0.02 0.03 0.01 0.01 0.02 0.04 0.02 0.01 0.01 0.05 0.05 0.06 0.06 0.04 0.05 0.07 0.06 0.03 0.01 0.01 0.02 0.02 0.01 0.01 0.01 0.01 0.01 0.02 0.02 0.02 0.02 0.02 0.01 0.03 0.02 0.02 0.02 0.01 0.01 0.01 0.02 0.01 0.02 0.02 0.02 0.01 Hexanoic acid 0.46 0.14 0.44 0.18 0.46 0.08 0.45 0.19 0.24 0.27 0.19 0.48 0.47 0.18 0.15 0.09 0.64 0.41 0.22 0.28 0.31 0.26 0.12 0.39 0.30 0.37 0.27 0.37 0.09 0.18 0.27 0.48 0.28 0.13 0.18 0.53 0.56 0.63 0.71 0.48 0.53 0.76 0.70 0.39 0.10 0.11 0.17 0.20 0.17 0.13 0.11 0.09 0.13 0.26 0.23 0.26 0.28 0.18 0.10 0.34 0.19 0.26 0.24 0.11 0.12 0.08 0.20 0.15 0.21 0.24 0.20 0.17 Glycolate 0.16 0.10 0.24 0.15 0.24 0.13 0.17 0.19 0.17 0.19 0.19 0.26 0.16 0.15 0.21 0.09 0.16 0.21 0.20 0.21 0.20 0.22 0.12 0.22 0.48 0.18 0.18 0.31 0.10 0.16 0.12 0.21 0.17 0.13 0.13 0.21 0.17 0.15 0.22 0.20 0.11 0.17 0.15 0.18 0.10 0.11 0.12 0.13 0.13 0.12 0.09 0.11 0.20 0.17 0.14 0.19 0.10 0.12 0.12 0.14 0.17 0.10 0.11 0.19 0.10 0.14 0.12 0.15 0.13 0.13 0.15 0.12 valine 1 36.44 45.81 20.56 16.70 74.99 16.32 21.17 17.66 28.64 16.67 18.34 22.60 34.17 16.00 24.83 6.20 30.82 18.85 18.75 14.75 40.48 19.66 28.94 26.36 22.34 14.90 14.03 10.63 14.20 18.59 16.18 27.89 10.90 19.15 39.10 10.27 45.17 29.30 16.74 117.54 102.94 35.01 122.54 56.93 42.24 28.49 30.73 21.00 13.82 19.22 42.99 11.53 36.48 51.94 59.71 45.87 104.31 18.69 26.13 21.71 25.60 15.19 82.73 28.16 18.74 43.10 22.56 15.54 18.95 13.24 29.55 21.56 alanine1 150.78 57.69 89.08 62.95 116.56 60.10 80.32 106.41 94.11 113.87 87.60 73.19 145.74 45.47 132.73 165.43 42.30 52.46 144.45 96.94 59.49 92.25 50.43 132.69 86.58 96.25 153.37 99.92 99.50 78.92 45.57 73.26 98.82 39.51 53.82 62.50 127.93 64.71 59.79 54.83 84.93 77.62 113.47 72.29 82.09 119.25 40.45 18.16 61.90 56.58 78.73 137.91 119.37 73.38 141.27 96.79 63.51 69.05 101.09 114.43 83.79 92.94 131.29 73.57 61.84 19.11 178.39 110.27 51.69 61.73 32.76 25.87 3-methyl-2-oxobutanoic acid2 0.98 1.01 0.99 0.89 1.05 0.56 0.91 1.03 0.67 0.65 0.67 0.56 1.79 0.63 0.84 0.68 0.91 0.84 0.87 0.56 1.12 1.32 0.57 1.02 0.96 0.60 1.25 1.08 0.56 1.60 0.95 0.49 0.99 0.52 1.08 0.54 1.07 1.01 0.95 0.76 1.24 1.28 1.22 1.41 1.05 0.96 0.47 0.78 0.68 0.61 1.28 0.77 1.02 1.18 0.81 0.73 1.17 0.64 0.91 1.05 0.83 0.90 0.75 0.74 0.65 0.87 1.01 1.94 1.20 0.59 1.13 0.64 Hydroxylamine 0.15 0.36 0.16 0.27 0.13 0.27 0.12 0.13 0.32 0.14 0.42 0.18 0.09 0.44 0.15 0.37 0.17 0.26 0.25 0.19 0.18 0.15 0.39 0.21 0.30 0.13 0.19 0.19 0.38 0.22 0.25 0.15 0.18 0.27 0.23 0.16 0.15 0.14 0.13 0.08 0.11 0.17 0.17 0.16 0.33 0.18 0.37 0.35 0.22 0.30 0.29 0.31 0.31 0.21 0.27 0.26 0.25 0.32 0.22 0.14 0.19 0.23 0.16 0.16 0.16 0.06 0.24 0.16 0.15 0.19 0.27 0.22 Acetoacetate 0.57 1.84 0.19 1.24 0.52 0.21 0.20 0.21 0.89 0.18 0.51 0.08 0.35 3.19 0.16 0.12 0.33 0.28 0.23 0.16 0.19 0.51 0.84 0.02 0.61 0.20 0.38 0.21 0.11 1.28 0.69 0.47 0.32 0.89 0.42 0.70 0.45 5.01 2.33 0.72 1.01 0.63 1.04 0.66 0.21 0.19 4.29 5.58 0.05 3.20 0.41 0.13 0.97 1.95 0.46 2.25 0.68 0.51 0.29 0.16 0.36 0.58 0.37 0.40 1.18 0.50 0.45 0.75 0.47 0.11 19.34 0.66 1-Propanol 1.27 3.79 0.41 2.63 1.20 0.45 0.47 0.48 1.92 0.42 1.07 0.15 0.83 6.50 0.37 0.22 0.77 0.67 0.52 0.37 0.38 1.12 1.81 0.11 1.33 0.47 0.83 0.48 0.21 2.64 1.49 1.09 0.71 1.87 0.90 1.55 1.00 10.49 4.89 1.45 2.16 1.38 2.21 1.41 0.45 0.39 8.77 11.26 0.11 6.53 0.86 0.27 2.01 4.02 0.98 4.69 1.42 1.10 0.65 0.35 0.79 1.23 0.81 0.87 2.48 1.05 0.97 1.64 1.02 0.22 40.41 1.43 Glycine 2.63 0.91 2.34 1.54 4.49 1.26 1.25 1.49 2.93 1.32 1.45 1.55 1.39 1.10 1.34 0.83 1.35 1.86 1.92 1.46 2.21 1.71 1.46 2.37 0.84 1.32 1.68 2.84 0.73 1.05 0.76 2.81 2.27 1.07 1.21 2.20 1.72 1.11 1.29 4.75 1.52 2.20 2.11 1.06 0.65 0.99 1.45 0.66 0.68 0.89 0.79 0.98 1.62 1.64 1.41 1.39 0.85 0.98 1.90 2.52 2.93 1.05 5.30 1.16 1.30 9.21 2.04 1.45 0.86 1.19 2.57 0.92 2-hydroxybutyric acid 16.52 21.50 12.17 47.50 29.56 22.87 37.96 32.02 27.84 16.00 40.96 12.73 63.40 21.25 15.09 19.15 17.71 13.79 26.37 7.93 49.38 33.93 23.39 16.62 47.58 15.53 44.77 13.37 11.71 80.18 18.29 10.63 24.35 17.15 45.20 9.85 10.16 28.65 30.79 14.82 46.69 41.96 14.50 58.00 19.27 29.89 17.19 24.55 14.35 13.17 24.14 7.73 30.68 59.57 21.30 9.20 29.74 18.82 27.95 16.41 18.07 29.19 24.58 14.78 23.44 25.39 37.88 133.10 21.42 15.94 25.32 23.28 oxalic acid 0.84 0.53 0.67 0.66 0.54 0.49 0.75 0.89 1.79 1.16 0.37 1.19 0.69 1.29 0.66 0.45 0.92 0.54 1.05 0.91 0.70 0.67 0.56 1.92 0.82 1.21 0.98 0.74 0.31 1.04 0.48 0.44 1.63 0.57 0.74 1.09 0.64 0.59 0.64 0.51 0.84 1.00 0.59 0.71 0.70 1.03 0.44 0.71 0.65 1.43 1.18 0.44 0.54 0.61 0.50 0.63 0.75 0.48 0.64 0.62 3.02 0.45 0.43 0.57 0.45 0.05 0.53 1.01 1.05 0.70 1.53 0.70 oxalic acid 2 56.55 50.70 69.62 112.80 126.53 38.32 47.66 135.05 105.13 121.88 43.86 116.11 51.40 57.17 120.99 75.71 65.59 51.51 101.12 98.34 258.80 130.90 88.67 76.88 114.74 112.10 104.24 117.05 42.99 51.68 106.46 57.09 157.16 92.22 115.86 55.42 169.24 146.88 140.46 172.34 117.20 95.62 105.41 71.92 71.72 83.46 76.81 73.31 80.79 93.51 98.00 122.23 100.98 86.47 86.42 110.75 101.16 113.50 158.35 38.86 127.57 132.60 88.87 120.61 119.22 246.65 63.37 180.49 193.70 112.26 123.22 117.47 2-Methyl-6-propylpiperidine 17.62 12.85 13.76 7.57 10.79 6.73 10.13 26.37 9.69 11.39 2.59 16.26 24.85 6.65 15.83 6.81 17.67 8.88 8.62 13.11 8.41 22.92 8.98 15.34 8.22 13.75 18.14 15.39 6.19 12.11 17.80 8.21 11.01 8.09 15.06 8.67 24.18 20.79 22.91 13.38 38.44 24.97 32.94 30.77 16.67 13.71 6.99 8.57 18.33 9.52 16.91 11.55 10.88 17.08 14.43 12.94 28.91 12.44 14.59 20.02 15.21 17.08 25.05 18.19 18.31 7.42 9.78 16.12 18.96 13.17 13.34 9.94 3,6-Dioxa-2,7-disilaoctane2 2.76 1.62 2.42 2.29 6.30 1.39 2.09 2.79 3.35 2.71 2.17 2.39 2.31 1.16 1.75 1.06 1.77 2.05 1.99 1.90 6.33 2.77 2.28 3.25 3.11 2.32 2.82 1.63 1.07 1.48 1.99 2.91 2.52 1.63 2.14 1.52 3.25 3.30 3.29 6.87 3.05 4.23 3.64 3.38 1.60 1.39 2.26 2.02 1.19 1.47 2.38 0.85 1.42 2.95 1.77 2.31 2.69 1.96 2.12 4.04 4.63 1.81 3.71 2.20 1.76 17.43 1.97 2.69 2.94 1.97 3.68 2.38 1H-Indole 0.54 0.31 0.59 0.40 0.65 0.31 0.44 0.37 0.38 0.43 0.28 0.41 0.47 0.33 0.41 0.37 0.52 0.51 0.34 0.49 0.67 0.50 0.38 0.39 0.48 0.39 0.41 0.51 0.33 0.38 0.46 0.53 0.86 0.38 0.38 0.62 0.71 0.72 0.66 0.69 0.63 0.68 0.69 0.61 0.40 0.43 0.31 0.27 0.30 0.39 0.44 0.39 0.37 0.47 0.40 0.45 0.42 0.45 0.46 0.57 0.56 0.48 0.41 0.42 0.51 0.62 0.41 0.57 0.56 0.47 0.50 0.45 Dipropylacetic acid 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 25.56 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.00 44.24 0.01 0.02 0.00 0.00 0.00 0.00 Leucine 15.14 12.04 8.90 10.87 36.38 8.09 9.55 8.34 14.50 8.73 11.63 9.81 14.40 7.09 10.94 2.89 10.25 8.42 10.76 7.67 22.88 8.08 18.68 11.98 10.90 6.85 8.94 5.60 6.17 9.22 7.03 12.31 7.19 9.35 11.01 4.29 17.69 12.94 7.67 72.05 30.59 10.06 36.74 14.44 7.66 8.98 16.39 9.78 6.40 7.09 12.51 5.90 16.53 20.55 29.66 23.75 36.60 9.05 11.89 4.82 11.92 8.82 41.68 11.99 8.11 21.74 11.41 5.74 5.85 5.35 13.85 9.30 Hyb(3-Hydroxybutyric acid) 18.88 130.48 8.44 73.25 56.73 18.13 11.57 16.48 66.77 15.32 30.59 8.38 38.56 101.31 13.59 10.76 16.57 13.19 21.95 9.30 28.31 37.45 44.82 21.67 39.93 8.47 50.85 13.54 6.42 39.63 40.64 24.99 12.75 52.85 23.52 46.03 12.89 159.44 110.14 31.00 94.49 27.47 62.07 29.70 55.94 55.66 100.00 271.52 10.04 71.79 70.35 5.34 93.84 65.49 39.39 175.39 139.69 21.90 17.18 13.90 17.62 23.29 51.41 14.57 89.94 25.56 35.28 54.21 36.65 10.29 1184.29 26.18 2-Hydroxy-3-methylbutanoic acid 11.78 5.59 4.01 4.76 9.70 4.17 3.38 4.88 2.73 8.41 5.22 3.63 4.17 2.96 7.62 1.44 2.89 10.61 5.49 2.33 8.26 9.02 1.96 4.86 4.23 1.49 3.82 5.67 5.33 2.89 2.03 2.59 7.62 4.24 3.44 1.39 5.67 3.84 5.43 5.36 6.19 5.19 5.83 9.20 4.45 6.55 3.41 2.88 3.21 1.39 6.22 1.45 4.65 11.06 13.71 4.02 2.93 3.02 2.11 3.29 4.92 1.80 2.13 2.53 6.41 2.21 2.34 8.93 5.37 3.76 3.29 1.65 Pentasiloxane 8.88 4.93 6.37 8.21 8.83 4.43 5.91 6.57 11.61 4.12 8.95 5.94 8.14 5.21 6.70 5.40 8.39 6.03 7.34 6.89 5.77 5.56 5.74 6.61 4.72 5.55 6.70 5.37 3.64 6.55 4.46 9.21 5.34 5.51 7.00 7.37 7.69 6.89 6.32 5.84 7.83 7.54 8.42 5.94 4.30 4.86 10.72 10.05 4.16 5.40 5.16 5.90 5.26 7.90 6.78 7.75 5.83 5.80 7.38 5.35 6.80 8.09 5.73 5.05 5.59 6.04 6.35 6.59 6.20 4.79 17.96 4.52 d-2-Aminobutyric acid 6.71 7.78 3.36 7.96 7.69 5.84 6.80 5.40 4.95 4.09 7.11 2.31 3.43 2.88 4.42 7.35 2.89 1.28 4.81 2.58 5.95 2.50 4.03 6.02 9.98 4.26 6.35 3.84 2.57 15.31 3.46 3.33 4.03 4.73 17.26 3.53 3.17 7.40 6.28 4.31 11.28 9.74 7.16 12.62 4.96 10.26 4.40 3.89 1.99 4.14 6.01 2.88 15.22 9.28 9.57 4.81 7.48 3.67 4.82 11.36 5.90 5.61 11.58 5.33 5.46 2.58 13.65 8.87 3.50 2.75 5.34 5.14 proline 1 29.27 16.75 17.79 8.82 75.81 9.96 18.82 13.05 21.05 11.30 26.66 17.15 20.59 4.97 18.93 11.23 8.72 13.50 20.84 10.38 32.51 11.73 13.78 20.62 99.16 20.72 20.30 10.09 23.84 12.35 9.19 27.14 6.99 15.97 16.07 11.75 15.10 12.20 7.90 48.63 20.41 11.82 24.53 11.64 11.68 13.74 13.03 9.43 7.10 4.44 14.35 9.19 22.98 19.00 19.78 12.70 21.92 8.81 10.35 8.27 23.58 7.61 45.36 10.46 11.49 17.09 18.81 11.17 5.70 4.77 12.74 6.34 mono-Methyl phosphate 1.40 2.05 1.51 1.91 1.91 1.81 1.40 1.73 2.17 1.28 1.54 1.20 2.60 1.61 1.04 1.88 1.65 1.08 0.82 0.97 1.62 2.02 1.70 1.74 1.98 1.23 4.33 1.28 1.96 2.38 1.46 1.08 1.23 1.97 1.96 1.21 1.32 1.82 1.85 2.23 2.35 1.68 2.35 2.58 1.97 3.53 1.79 2.37 2.58 2.04 2.54 1.55 2.57 2.66 1.85 2.05 2.37 1.55 2.09 1.50 0.97 1.12 2.29 1.17 1.46 1.19 1.35 1.14 1.42 1.45 2.22 1.08 isoleucine 1 6.92 4.28 4.51 5.90 21.68 3.71 6.05 6.18 8.13 3.94 7.01 4.99 6.55 1.54 5.89 1.50 2.70 3.49 7.37 3.56 14.71 4.81 8.59 4.84 7.42 4.33 4.86 1.93 3.70 4.49 2.99 8.41 3.24 5.00 5.06 2.75 4.87 5.43 2.73 43.08 10.00 3.83 15.68 5.36 3.35 3.61 4.90 3.30 2.39 1.41 5.57 2.17 7.19 10.10 14.85 11.24 15.06 3.65 4.21 1.99 5.10 3.61 20.14 4.82 3.68 8.38 4.65 1.91 2.20 1.76 4.77 3.93 OMV(3-Methyl-2-Oxovaleric acid) 1.72 0.94 1.29 1.65 2.16 1.13 2.24 2.18 1.36 1.39 1.00 1.07 3.73 0.55 1.59 0.77 1.18 1.10 1.75 1.00 2.30 2.66 1.22 1.75 2.20 1.07 2.57 1.07 0.97 2.01 1.48 0.97 1.49 1.05 1.50 1.06 1.41 1.31 0.87 1.92 1.82 1.30 2.64 1.89 0.94 1.08 0.44 0.71 0.94 0.49 1.46 0.82 1.27 1.47 1.76 1.71 2.58 0.90 1.25 0.89 1.24 1.13 1.85 1.13 0.64 0.98 1.14 1.09 0.87 0.67 1.45 0.83 etrahydroisoquinoline 0.11 0.08 0.20 0.16 0.04 0.08 0.12 0.15 0.13 0.22 0.08 0.16 0.12 0.15 0.18 0.18 0.14 0.15 0.14 0.23 0.07 0.20 0.14 0.22 0.21 0.19 0.23 0.24 0.15 0.19 0.25 0.12 0.26 0.18 0.16 0.24 0.31 0.36 0.39 0.02 0.17 0.40 0.21 0.17 0.13 0.11 0.09 0.10 0.10 0.12 0.13 0.18 0.14 0.16 0.19 0.21 0.19 0.20 0.16 0.14 0.14 0.27 0.19 0.20 0.25 0.00 0.22 0.27 0.26 0.23 0.16 0.23 1-propan-2-one 0.02 0.01 0.02 0.02 0.03 0.01 0.02 0.04 0.02 0.02 0.02 0.03 0.02 0.02 0.03 0.01 0.03 0.02 0.03 0.03 0.03 0.02 0.02 0.03 0.02 0.03 0.03 0.04 0.01 0.01 0.03 0.03 0.02 0.02 0.01 0.04 0.03 0.02 0.03 0.02 0.02 0.02 0.02 0.02 0.01 0.02 0.01 0.01 0.02 0.01 0.02 0.02 0.01 0.02 0.02 0.02 0.02 0.02 0.02 0.02 0.03 0.01 0.01 0.01 0.01 0.01 0.02 0.02 0.02 0.01 0.02 0.02 2-Keto-3-methylvaleric acid mo-tms pk2 0.33 0.22 0.26 0.30 0.48 0.30 0.52 0.55 0.21 0.35 0.19 0.25 0.85 0.09 0.37 0.17 0.22 0.23 0.42 0.22 0.51 0.61 0.27 0.39 0.49 0.25 0.67 0.22 0.25 0.48 0.31 0.23 0.33 0.25 0.35 0.23 0.24 0.26 0.17 0.39 0.39 0.26 0.59 0.39 0.23 0.33 0.07 0.12 0.29 0.09 0.34 0.17 0.34 0.36 0.49 0.43 0.63 0.19 0.26 0.18 0.31 0.24 0.46 0.24 0.14 0.21 0.21 0.23 0.18 0.14 0.22 0.17 1,8-Phenazinediol 5,10-dioxide 6.01 5.54 6.33 5.63 5.91 4.96 5.38 4.51 5.83 5.94 5.53 6.22 4.98 6.26 6.08 5.89 7.53 7.15 5.76 6.71 7.38 6.14 6.26 6.25 6.88 6.15 4.65 6.40 5.81 5.60 6.38 6.23 6.82 6.16 5.86 7.44 7.55 8.02 6.75 6.09 6.53 6.47 6.36 5.86 5.28 4.85 5.69 5.68 4.66 5.91 5.38 6.22 5.67 5.46 5.78 5.96 5.76 7.13 6.01 5.16 5.50 6.49 5.11 6.21 6.31 5.04 5.96 6.57 6.70 6.69 7.84 7.72 HMB(3-Hydroxyisovaleric acid) 1.83 0.74 0.31 0.54 0.66 1.07 0.41 0.56 0.43 0.44 1.48 0.46 0.39 0.41 0.42 0.26 0.59 2.05 0.43 0.33 0.75 0.50 0.46 0.89 0.88 0.43 0.73 0.78 0.23 0.72 0.37 0.55 2.36 0.56 0.80 0.29 1.59 0.59 0.66 1.58 2.19 1.29 2.38 1.85 3.27 1.36 1.84 0.48 0.47 0.42 1.69 0.30 1.37 2.37 1.44 1.23 2.72 0.41 0.62 1.05 1.22 0.72 1.11 1.34 0.70 0.59 0.40 2.44 2.90 0.35 0.79 0.54 2-ketoisocaproic acid 2 2.10 1.41 1.42 1.66 2.34 1.64 2.08 2.18 1.41 1.77 0.99 1.07 4.29 1.07 1.86 0.99 1.82 1.34 1.81 1.14 2.45 2.75 1.54 2.63 2.30 0.89 3.44 1.76 1.16 2.63 2.12 0.68 1.75 1.27 1.81 1.01 2.33 1.62 1.24 1.91 2.21 1.79 3.17 2.66 1.34 2.00 0.69 1.21 1.92 0.97 2.21 1.40 2.13 2.13 2.36 2.26 3.89 1.32 1.95 1.16 2.30 1.50 2.24 1.49 0.87 1.45 1.61 1.94 1.34 0.92 2.32 1.01 valine 141.65 139.15 74.37 81.20 113.16 68.03 48.69 67.05 72.15 93.23 62.71 62.80 69.09 66.52 100.15 57.84 60.12 55.41 86.69 85.80 62.40 64.86 86.29 61.65 89.21 53.40 95.38 109.17 48.28 127.19 60.77 48.17 100.73 60.40 138.96 54.51 141.34 79.64 82.76 164.02 231.54 151.30 509.61 172.50 182.84 183.00 71.66 36.78 70.05 93.12 231.36 68.97 258.38 322.83 378.63 338.93 356.76 76.32 103.56 112.11 97.75 97.25 276.33 84.82 107.77 34.92 141.94 100.81 144.11 58.94 77.95 49.95 2-Pyrrolidinecarboxylic acid 8.85 5.06 5.23 4.47 6.65 4.08 6.15 8.87 8.12 5.21 2.15 6.46 11.44 4.05 7.28 2.50 8.87 4.49 5.24 5.68 3.97 8.99 5.16 8.10 3.62 4.81 11.85 5.83 3.21 6.87 7.97 4.33 5.68 4.36 4.99 3.50 11.81 10.97 8.31 9.78 18.32 8.03 18.68 14.10 4.56 5.86 4.34 4.32 8.22 4.59 6.23 4.20 6.40 10.00 9.66 7.68 16.73 6.03 7.09 6.37 6.96 7.01 17.56 8.16 7.26 3.61 5.51 4.68 5.16 4.95 7.44 4.61 Pentasiloxane2 0.04 0.04 0.05 0.04 0.03 0.04 0.03 0.04 0.06 0.09 0.04 0.07 0.04 0.05 0.07 0.04 0.05 0.04 0.04 0.03 0.05 0.05 0.04 0.05 0.06 0.04 0.04 0.05 0.03 0.05 0.10 0.04 0.05 0.05 0.04 0.07 0.05 0.05 0.04 0.03 0.04 0.04 0.04 0.03 0.04 0.03 0.04 0.06 0.03 0.04 0.05 0.07 0.04 0.05 0.03 0.05 0.07 0.06 0.06 0.05 0.15 0.06 0.04 0.04 0.04 0.04 0.05 0.04 0.05 0.05 0.05 0.06 Sarcosine 3.99 1.82 2.51 2.27 3.74 1.85 3.58 5.75 4.01 2.36 1.26 3.18 5.11 1.01 3.80 1.15 2.65 1.91 3.38 2.65 2.50 5.19 2.46 3.27 2.23 2.81 5.46 1.98 1.62 3.27 3.43 2.86 2.48 2.23 2.18 1.95 3.49 4.68 3.04 6.35 6.68 3.08 8.43 4.68 2.05 2.35 1.42 1.56 2.99 1.11 2.86 1.51 2.67 4.96 5.07 3.70 7.45 2.47 2.67 2.67 2.98 3.02 8.79 3.44 3.35 1.61 2.13 1.61 2.00 1.75 2.42 2.07 Carbamic acid 10.98 6.98 8.86 9.09 12.61 4.91 6.61 11.83 6.52 9.03 4.02 7.91 6.17 3.40 6.15 3.82 4.25 6.55 4.24 7.01 8.06 7.59 7.04 10.39 19.88 7.05 10.05 5.66 3.53 8.87 5.00 10.60 9.60 5.35 8.27 4.14 10.76 11.92 13.65 21.15 15.43 16.84 21.94 23.09 15.17 11.30 3.87 5.05 4.66 5.19 11.85 2.12 7.02 16.24 14.86 17.20 21.57 7.09 7.80 17.25 15.17 6.48 16.23 5.68 5.32 3.88 6.76 21.50 19.41 6.45 6.56 7.75 Urea 2 1104.49 766.84 895.37 940.02 1275.89 558.54 649.51 1257.49 672.83 978.05 450.38 806.56 630.25 349.89 628.51 387.10 414.50 654.91 415.12 709.66 837.60 788.89 729.84 1058.37 2087.14 706.89 1047.65 593.69 377.41 952.81 517.43 1052.51 995.99 554.62 850.03 395.09 1092.56 1215.38 1374.10 2148.23 1582.59 1722.64 2211.15 2324.29 1747.66 1302.64 428.10 560.14 526.19 548.97 1307.08 195.41 755.57 1724.55 1549.45 1814.75 2267.43 742.75 804.85 1730.31 1587.20 681.82 1739.97 605.31 529.58 391.99 700.55 2201.79 2006.39 638.43 641.96 789.71 Serine 4.54 2.15 3.91 5.29 20.79 2.61 1.70 2.44 8.90 3.23 7.16 2.62 1.43 2.78 2.58 1.92 1.83 2.78 5.44 3.35 13.18 2.36 6.27 2.77 2.27 2.67 5.88 3.34 1.05 2.73 1.75 2.76 2.88 3.19 3.94 3.61 3.11 2.58 2.80 18.93 1.47 3.45 3.49 1.62 1.35 3.63 7.40 3.62 1.27 2.35 3.30 2.35 6.01 5.08 3.65 7.47 1.71 3.62 3.33 3.98 7.87 3.42 2.78 2.73 3.35 14.50 10.36 3.10 2.18 2.56 11.51 2.35 ETA(Ethanolamine) 4.48 4.55 3.60 5.41 12.16 4.50 7.34 5.32 6.14 6.08 3.33 6.84 4.81 2.53 5.15 3.13 3.66 3.60 6.67 5.49 10.85 4.85 4.25 8.93 4.49 4.32 8.49 3.34 3.22 3.83 3.84 5.68 3.19 3.74 5.37 4.99 3.19 4.56 4.75 3.34 5.75 5.39 5.11 6.07 2.47 3.22 3.06 3.56 3.84 2.74 3.78 3.57 2.53 2.91 5.00 6.00 3.60 4.28 3.46 2.86 4.07 4.17 4.46 3.17 3.07 1.33 3.66 2.86 3.26 5.07 4.29 2.54 Norleucine 66.43 66.33 31.38 48.64 46.15 47.63 31.49 45.07 38.52 53.32 32.99 38.46 44.22 45.27 55.74 25.65 51.76 35.96 46.27 50.56 28.87 35.49 54.15 37.31 46.22 29.37 45.39 45.13 24.45 77.55 33.04 23.09 58.92 39.51 59.13 29.93 68.76 41.72 42.77 66.77 131.08 54.21 324.38 96.23 51.34 68.36 35.77 19.30 37.98 61.84 77.63 35.62 122.21 125.20 252.60 154.82 194.24 43.77 58.01 29.67 43.94 47.00 159.67 38.50 49.36 17.56 61.01 25.95 44.63 40.48 36.74 30.44 Silanol 50.04 31.09 54.79 46.44 38.21 16.77 48.32 44.62 38.60 86.73 14.86 44.95 55.89 36.17 27.35 27.52 61.79 48.43 24.51 30.32 36.28 54.07 27.64 103.06 40.81 35.30 78.38 39.75 25.49 42.56 42.09 30.85 39.54 35.46 39.97 53.66 50.56 58.94 68.23 47.39 61.71 69.34 73.15 87.59 28.01 40.51 19.51 26.38 36.52 33.03 44.87 28.94 38.60 47.60 41.74 41.67 48.92 44.61 42.21 45.00 34.18 29.37 40.99 33.16 33.10 16.14 38.42 46.38 48.91 47.46 57.26 48.82 Phospate 204.83 123.36 224.81 190.62 156.95 68.92 198.14 182.88 158.73 355.21 61.24 184.98 229.03 149.21 112.57 113.44 253.75 199.20 100.89 124.98 148.42 222.22 113.76 421.18 167.88 145.16 312.67 163.69 104.71 180.34 173.35 126.93 162.67 146.04 164.11 220.19 207.75 242.20 279.50 193.45 252.63 283.77 295.80 357.43 114.14 166.55 80.44 108.75 150.41 136.38 184.23 119.20 164.45 194.99 161.76 173.75 200.70 183.57 173.67 184.39 140.27 121.08 167.95 136.64 136.16 66.29 157.15 188.27 200.84 195.64 235.61 200.52 Glycerol 11.23 16.32 17.69 31.62 83.71 13.34 36.68 44.02 72.53 27.41 76.12 10.45 26.67 31.76 12.93 17.66 17.08 10.34 124.04 17.15 23.00 30.74 19.54 22.08 19.42 7.00 57.12 20.77 8.33 181.74 18.49 29.71 10.19 11.18 21.10 22.54 8.92 32.93 90.64 66.44 50.96 25.33 28.32 102.15 31.43 43.51 53.30 180.00 54.98 21.16 23.37 30.54 21.15 56.06 144.55 24.34 19.55 21.15 23.94 48.17 14.42 33.19 23.11 19.16 55.26 48.82 20.92 54.79 16.00 163.17 123.62 33.09 Acetaldehyde oxime 2.66 9.09 4.36 10.03 3.60 7.97 2.40 11.42 10.84 3.66 8.47 5.83 5.18 7.59 5.00 8.67 3.92 2.39 5.44 5.11 4.92 9.82 8.16 3.92 8.21 5.89 28.61 8.88 9.12 15.34 8.94 2.29 3.96 7.40 9.83 3.42 3.08 4.89 6.25 5.94 4.47 4.34 4.66 6.15 10.18 18.17 9.80 12.60 13.01 9.31 13.72 6.38 11.88 14.02 12.26 11.32 12.09 7.36 9.23 3.30 6.96 6.45 10.06 5.71 7.17 8.65 8.45 7.18 5.86 6.05 10.20 3.52 isoleucine1 31.35 34.58 15.70 21.98 31.33 24.97 21.88 30.51 17.21 24.90 17.69 21.89 33.04 9.67 30.46 10.87 17.99 14.53 27.39 22.86 16.28 19.62 23.76 17.28 29.21 21.19 20.87 13.03 13.50 38.72 13.48 18.06 22.72 20.06 28.67 15.11 22.56 19.39 16.54 43.00 81.64 22.97 180.96 45.57 28.70 28.19 10.18 7.69 15.59 15.20 35.12 11.95 49.25 61.15 139.89 74.12 95.46 16.13 20.81 13.18 18.90 17.89 100.07 18.29 19.69 7.26 21.30 8.31 16.55 13.85 10.31 14.13 Proline 84.86 72.05 39.75 23.20 53.12 42.47 39.64 56.51 26.30 51.12 39.71 46.74 63.81 21.82 63.50 50.14 38.98 38.11 52.38 45.20 21.91 34.51 24.69 43.90 249.26 60.26 56.39 47.02 54.28 66.80 27.84 32.84 36.15 41.28 57.08 47.27 40.79 24.57 31.56 32.59 87.52 48.33 178.70 68.68 61.52 68.54 16.68 11.74 28.10 29.33 61.85 31.33 97.79 79.22 119.94 55.90 88.99 26.03 33.09 39.57 55.70 26.03 125.69 22.96 41.53 9.47 54.71 34.13 32.79 26.69 16.63 14.60 Glycine 2 189.13 140.06 227.28 113.77 225.08 116.73 147.34 154.01 160.72 151.55 102.40 161.69 166.63 120.95 136.82 102.36 147.00 147.15 133.24 139.19 155.65 113.34 142.05 357.77 69.09 137.45 142.43 238.86 95.69 112.32 58.46 242.30 169.37 102.53 123.79 197.76 201.31 139.29 146.93 204.52 159.75 174.43 240.38 154.91 78.90 95.75 86.13 78.11 92.72 101.18 83.28 128.59 191.08 162.12 174.92 145.00 108.75 102.61 189.27 137.97 136.03 89.28 498.93 119.57 104.75 95.23 166.41 128.55 77.70 135.92 129.88 100.00 Succinate 0.92 0.68 0.78 1.02 1.91 0.88 0.99 1.28 1.69 1.82 0.68 1.69 0.92 0.74 1.37 0.73 0.76 0.66 1.00 1.27 1.22 1.75 1.48 2.02 1.25 0.75 2.39 1.12 0.88 0.79 0.58 1.03 0.83 0.88 1.07 1.22 0.84 0.73 1.04 0.87 1.01 1.19 0.81 1.25 0.63 0.65 0.80 0.56 0.79 0.57 1.26 0.70 0.52 0.88 0.69 1.03 0.60 0.60 0.76 0.77 1.10 0.64 0.45 0.54 0.56 0.66 0.48 0.91 0.63 0.85 1.33 0.63 2-Ketoisovaleric acid oxime deriv. 0.70 0.48 0.75 0.23 0.42 0.32 0.50 0.66 0.47 0.39 0.21 0.64 1.00 0.35 0.36 0.23 0.59 0.44 0.37 0.35 0.27 0.67 0.31 0.91 0.18 0.49 0.98 0.47 0.23 0.28 0.42 0.47 0.20 0.33 0.45 0.43 0.70 0.61 0.51 0.46 0.68 0.58 0.42 0.38 0.19 0.36 0.30 0.49 0.40 0.28 0.32 0.25 0.36 0.42 0.22 0.33 0.24 0.39 0.52 0.65 0.61 0.40 0.54 0.55 0.48 0.25 0.62 0.24 0.18 0.38 0.67 0.31 Dihydroepistephamiersine 2.40 1.44 2.73 0.70 6.32 0.76 1.26 1.11 1.88 0.93 0.85 1.61 1.73 0.40 0.86 1.03 1.17 1.51 1.33 0.76 1.19 1.60 0.54 2.90 0.67 1.82 1.95 1.99 0.65 0.53 1.00 1.62 0.58 1.00 1.36 0.85 2.81 1.96 1.37 3.01 2.62 2.18 2.06 1.69 0.66 1.14 1.22 1.61 0.88 0.97 1.14 0.97 1.59 2.29 0.94 0.72 0.83 1.36 2.48 2.95 3.99 0.86 1.94 1.91 1.30 1.00 2.40 0.98 0.37 0.85 3.01 0.84 Propanoic acid 0.55 0.47 0.55 0.52 1.27 0.74 0.68 1.12 1.20 1.27 0.50 1.61 0.66 0.86 0.50 0.48 0.42 0.56 0.77 0.54 0.79 0.80 0.62 2.11 1.20 0.50 1.28 0.79 0.36 0.90 0.82 1.04 0.76 0.26 0.87 0.66 0.53 0.50 0.53 0.46 0.98 0.79 0.56 0.75 0.70 0.87 0.50 0.55 0.55 0.83 0.73 0.33 0.45 0.76 0.72 0.90 0.92 0.45 0.67 0.79 2.36 0.41 0.69 0.67 0.45 1.13 0.47 1.05 0.96 1.17 0.79 0.47 2,3-Dihydroxybutanoic acid 0.15 0.15 0.09 1.12 0.70 0.40 0.54 0.77 0.41 0.12 0.38 0.08 0.43 0.16 0.15 0.15 0.15 0.16 0.53 0.13 0.36 0.30 0.39 0.24 0.87 0.19 1.24 0.11 0.13 0.74 0.15 0.21 0.29 0.20 0.23 0.15 0.15 0.19 0.26 0.52 0.48 0.59 0.25 1.62 0.35 0.22 0.21 0.30 0.13 0.10 0.31 0.06 0.19 0.42 0.60 0.21 0.20 0.21 0.42 0.16 0.49 0.23 0.40 0.14 0.18 0.24 0.25 1.59 0.46 0.13 0.16 0.16 1,2-Bis)-ethane 0.93 0.27 0.28 1.08 0.63 0.14 0.53 0.97 2.38 0.58 0.79 0.72 0.80 0.25 0.75 0.51 0.41 0.44 2.26 0.44 1.02 0.52 0.38 1.43 0.88 0.76 1.06 0.51 0.30 0.30 0.35 0.44 0.71 0.34 0.74 0.29 0.39 0.29 0.34 0.92 0.51 0.36 0.55 0.44 0.20 0.16 0.44 0.25 0.35 0.18 0.26 0.55 0.57 0.69 1.40 1.05 0.97 0.57 0.74 0.61 1.12 0.56 0.73 0.43 0.26 0.72 1.12 1.22 0.52 0.47 0.59 0.31 Serine2 37.75 77.76 45.56 16.39 21.63 33.80 30.10 30.75 13.63 39.28 15.05 47.70 36.66 38.26 26.97 24.29 31.59 26.87 23.48 36.18 12.31 24.18 25.44 80.78 14.73 39.74 31.72 40.77 22.26 28.36 15.66 29.33 28.77 25.67 41.57 39.97 59.37 56.23 36.93 14.35 50.47 39.03 56.31 37.31 15.38 40.16 14.06 25.24 33.92 36.38 29.67 32.55 71.82 37.50 56.46 50.79 38.41 31.02 39.89 25.58 37.67 31.93 66.21 39.36 27.36 10.98 57.47 13.37 18.73 33.27 19.15 28.68 Threonine 2 23.26 49.06 30.67 7.89 48.80 16.59 15.13 9.87 10.31 16.82 9.95 22.18 12.83 7.22 13.14 23.29 12.76 16.86 15.03 13.43 10.59 10.74 8.57 46.86 11.47 29.69 10.66 33.39 13.34 8.36 7.41 18.69 13.51 15.44 28.36 12.64 50.29 32.35 18.52 15.46 40.36 29.49 57.40 39.37 10.98 24.09 11.55 15.72 13.77 31.30 20.06 29.60 64.15 35.22 45.75 19.48 23.46 22.16 35.26 22.80 51.91 12.83 44.85 28.56 13.34 7.26 41.27 11.58 7.49 14.39 15.76 15.60 asp-glu 4 0.34 0.08 0.06 0.42 1.02 0.03 0.18 0.68 0.73 0.19 0.17 0.24 0.31 0.06 0.31 0.14 0.06 0.05 0.75 0.18 1.55 0.30 0.31 0.44 0.34 0.26 0.49 0.21 0.07 0.12 0.26 0.26 0.26 0.12 0.20 0.04 0.13 0.09 0.10 1.26 0.16 0.12 0.17 0.15 0.07 0.10 0.18 0.08 0.14 0.07 0.15 0.24 0.22 0.17 0.29 0.25 0.22 0.21 0.40 0.23 0.50 0.28 0.25 0.21 0.16 1.98 0.36 0.45 0.18 0.18 0.34 0.09 Methionine 1 0.17 0.09 0.10 0.22 1.04 0.09 0.18 0.14 0.38 0.09 0.34 0.10 0.13 0.03 0.12 0.09 0.10 0.08 0.33 0.06 0.46 0.07 0.26 0.11 0.16 0.14 0.16 0.05 0.05 0.06 0.10 0.25 0.07 0.14 0.22 0.07 0.11 0.13 0.09 0.95 0.13 0.15 0.13 0.18 0.05 0.12 0.30 0.23 0.06 0.07 0.15 0.09 0.10 0.36 0.20 0.07 0.07 0.14 0.13 0.07 0.20 0.08 0.25 0.13 0.07 0.41 0.20 0.10 0.04 0.07 0.19 0.08 Tris(hydroxymethyl)aminomethane 0.01 0.00 0.01 0.02 0.01 0.01 0.00 0.00 0.01 17.11 0.23 0.01 0.01 0.00 0.00 0.01 0.01 0.02 0.01 0.04 0.13 0.01 0.02 0.00 0.01 0.02 0.01 0.01 0.00 0.00 0.02 0.01 0.02 0.01 0.00 0.00 0.03 0.02 0.05 0.01 0.01 0.03 0.01 0.01 0.01 0.01 0.03 0.02 0.01 0.01 0.01 0.00 0.01 0.01 0.01 0.01 0.02 0.01 0.02 0.00 0.04 0.00 7.62 0.01 0.01 0.07 0.01 0.01 0.18 0.01 0.01 0.00 5-hydroxy-L-tryptophan 2 0.43 0.53 0.88 0.31 0.43 0.67 0.45 0.82 0.35 0.48 0.24 2.00 0.63 0.38 0.69 0.48 0.61 0.33 0.37 0.93 0.45 0.50 0.71 1.03 0.55 1.21 0.44 0.70 0.84 0.52 0.38 0.72 0.42 0.33 0.44 0.81 0.49 0.50 0.53 0.19 0.57 0.59 0.42 0.62 0.22 0.43 0.26 0.31 0.36 0.40 0.48 0.53 0.70 0.47 0.55 0.48 0.44 0.27 0.70 0.26 0.69 0.36 0.53 0.44 0.34 0.53 0.86 0.52 0.34 0.31 0.27 0.26 aspartic acid 1 0.10 0.14 0.13 0.41 1.66 0.13 0.27 0.34 0.49 0.24 0.43 0.25 0.34 0.25 0.13 0.04 0.18 0.29 0.40 0.15 1.68 0.16 0.75 0.32 0.07 0.14 0.38 0.15 0.11 0.42 0.11 0.48 0.20 0.09 0.17 0.14 0.13 0.41 0.15 1.07 0.20 0.15 0.21 0.16 0.06 0.13 0.66 0.29 0.18 0.18 0.09 0.09 0.05 0.25 0.23 0.35 0.36 0.16 0.17 0.14 0.17 0.16 0.28 0.10 0.12 4.88 0.17 0.21 0.12 0.29 0.38 0.09 Carprofen 0.38 0.32 0.37 0.33 0.51 0.29 0.34 0.31 0.43 0.36 0.31 0.36 0.35 0.40 0.32 0.33 0.44 0.41 0.35 0.35 0.43 0.35 0.39 0.35 0.39 0.34 0.40 0.36 0.32 0.36 0.40 0.40 0.35 0.34 0.36 0.42 0.40 0.45 0.40 0.34 0.36 0.41 0.41 0.39 0.31 0.35 0.40 0.34 0.35 0.36 0.33 0.35 0.34 0.35 0.36 0.38 0.38 0.42 0.37 0.36 0.35 0.38 0.37 0.38 0.39 0.45 0.34 0.37 0.36 0.37 0.42 0.39 3-Tripropylsilyloxy-1-phenyl-1-propene 0.96 0.76 0.75 0.73 1.18 0.79 0.84 0.91 0.86 0.93 0.81 0.91 0.84 0.71 1.04 0.66 1.00 0.82 0.92 0.88 1.16 0.89 0.94 1.14 1.08 0.85 0.88 0.85 0.79 1.01 0.74 0.86 0.95 0.84 0.83 1.24 0.95 1.06 0.81 0.63 0.94 1.01 0.85 1.09 0.72 0.65 0.69 0.65 0.59 0.73 0.83 0.79 0.74 0.74 0.84 0.85 0.76 0.87 0.84 0.79 0.77 0.85 0.72 0.76 0.78 0.54 0.69 0.75 0.79 0.98 1.06 0.81 2-aminoethanethiol 2 0.02 0.01 0.01 0.01 0.02 0.00 0.02 0.01 0.01 0.01 0.00 0.01 0.02 0.01 0.01 0.00 0.02 0.04 0.00 0.01 0.01 0.01 0.01 0.02 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.02 0.01 0.01 0.00 0.02 0.02 0.02 0.02 0.01 0.02 0.02 0.02 0.02 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.02 0.01 0.01 0.01 0.02 0.01 0.01 0.01 0.01 0.01 0.02 0.01 0.02 0.02 0.01 0.01 0.02 N-N-cyclohexylsulfamate 1.39 1.55 1.71 3.14 2.11 1.45 1.19 3.69 3.37 3.32 1.59 3.27 1.35 1.99 3.18 2.83 1.87 1.35 2.02 2.44 6.84 3.50 2.67 1.94 2.68 3.10 3.38 3.09 1.59 1.50 2.93 1.32 3.99 2.88 3.66 1.44 4.45 3.61 3.61 2.72 3.28 2.07 2.19 1.32 2.32 2.91 3.25 3.15 3.57 3.47 2.98 4.75 3.22 2.35 2.17 2.92 2.50 3.41 5.05 0.77 2.84 3.59 1.98 2.99 3.34 1.56 1.55 4.04 4.44 3.05 3.21 3.02 Cadaverine 1.35 1.46 0.83 0.77 0.84 1.05 0.94 0.66 0.85 0.85 1.73 1.10 1.77 1.27 1.14 0.74 0.94 1.05 0.67 0.90 1.65 0.87 1.84 2.06 1.60 1.72 0.62 1.50 1.06 1.45 0.91 0.68 1.06 1.80 1.03 2.47 0.80 1.06 0.87 0.54 0.97 0.88 1.05 0.77 0.54 0.53 0.53 0.59 0.82 0.73 0.61 0.69 0.71 0.74 0.66 0.84 0.73 0.78 0.79 0.88 0.73 1.03 0.60 0.89 1.05 0.27 0.66 1.08 0.80 0.76 1.01 1.15 N,N-bis ethanamine 4.65 1.54 3.09 2.52 2.69 0.95 4.21 2.99 4.55 2.67 1.49 4.06 3.35 1.32 1.21 1.14 3.04 3.73 0.63 1.82 2.98 4.32 3.24 3.18 3.77 3.03 3.35 2.83 1.59 1.87 0.93 2.99 3.45 2.51 2.98 3.73 4.80 3.78 5.36 5.61 5.32 6.05 4.49 5.80 2.23 1.68 3.07 1.48 2.42 1.54 2.29 2.65 1.60 3.37 2.26 2.52 3.49 4.52 3.37 3.28 0.71 2.90 2.06 1.52 2.95 2.26 1.88 5.62 3.43 4.09 4.97 3.95 Tetrahydrofuran 2.63 1.96 3.78 4.00 3.88 2.42 2.37 7.72 4.80 0.41 2.02 3.34 4.82 2.38 3.83 2.49 3.62 2.52 3.03 2.68 3.56 8.18 3.26 2.71 3.24 2.81 13.11 3.15 2.17 6.42 5.04 2.67 2.05 2.13 3.80 3.18 2.22 3.48 4.77 6.47 3.83 4.43 4.19 4.81 3.77 6.45 3.49 4.10 4.50 2.38 5.50 2.00 3.01 5.57 3.16 3.68 3.59 3.63 3.69 3.40 5.15 2.97 5.92 5.02 5.13 9.19 4.45 4.71 3.37 3.31 7.27 2.15 Phosmet 0.89 0.17 0.69 0.36 0.75 0.08 0.80 0.51 0.42 0.37 0.12 0.50 0.79 0.18 0.27 0.16 0.72 0.70 0.27 0.26 0.59 0.58 0.27 0.77 0.40 0.35 0.54 0.33 0.14 0.31 0.22 0.49 0.54 0.23 0.28 0.64 0.86 0.79 0.96 1.40 0.94 0.99 1.02 1.11 0.21 0.22 0.19 0.15 0.25 0.20 0.28 0.28 0.27 0.40 0.29 0.33 0.33 0.36 0.50 0.72 0.26 0.29 0.44 0.27 0.29 0.43 0.30 0.60 0.50 0.45 0.83 0.50 Glyoxylic oxime acid 5.65 2.15 3.91 4.64 6.07 1.47 4.30 13.84 6.21 6.20 1.72 6.22 7.90 2.06 6.49 2.43 3.03 1.92 6.97 4.41 8.50 6.70 2.98 10.95 5.46 5.80 8.72 7.53 1.40 2.86 5.11 4.61 7.55 2.64 4.57 3.17 6.08 4.90 5.31 9.59 6.44 4.14 4.71 4.33 2.13 4.42 2.28 1.84 4.04 3.56 3.42 4.78 5.71 3.45 4.96 4.85 4.28 3.68 8.95 4.02 8.60 5.25 14.08 5.42 4.42 5.85 4.80 7.74 4.89 4.59 4.08 2.69 threo-3-hydroxy-L-aspartate 2.30 1.42 2.67 2.19 2.29 1.35 2.11 7.72 3.11 4.34 0.92 3.82 5.01 1.09 3.44 1.35 1.58 0.94 2.55 2.40 3.46 3.98 1.49 5.43 2.24 2.99 6.32 5.38 0.89 1.71 3.00 2.46 4.12 1.49 3.20 1.83 3.96 3.42 3.87 7.29 4.23 2.28 2.74 1.84 1.53 4.03 1.87 1.58 3.66 2.45 2.34 3.03 4.29 2.55 3.02 3.27 2.56 2.04 6.22 1.68 4.30 2.48 13.22 3.09 2.90 4.91 1.82 4.21 2.68 2.76 2.19 1.34 trans-4-hydroxy-L-proline 1 0.45 0.19 0.54 0.28 1.86 0.32 0.44 0.77 0.77 0.24 1.64 0.64 0.37 0.17 0.60 0.07 0.28 0.65 0.64 0.28 1.20 0.41 0.64 0.50 2.23 0.42 0.28 0.92 0.19 0.45 0.09 0.67 0.35 0.43 0.19 0.75 0.22 0.25 0.26 1.27 0.14 0.18 0.18 0.30 0.13 0.13 0.88 0.52 0.19 0.18 0.07 0.16 0.33 0.37 0.13 0.22 0.17 0.10 0.20 0.27 0.39 0.11 0.14 0.33 0.19 0.84 0.13 0.25 0.15 0.12 0.49 0.21 undecane 0.15 0.09 0.08 0.13 0.10 0.04 0.12 0.11 0.14 0.12 0.09 0.15 0.10 0.13 0.12 0.09 0.14 0.14 0.13 0.15 0.15 0.14 0.11 0.15 0.15 0.13 0.11 0.15 0.09 0.11 0.15 0.11 0.16 0.14 0.12 0.12 0.09 0.10 0.11 0.10 0.12 0.13 0.14 0.13 0.06 0.03 0.10 0.09 0.07 0.10 0.09 0.11 0.11 0.12 0.13 0.15 0.13 0.16 0.13 0.12 0.13 0.14 0.10 0.11 0.13 0.07 0.13 0.15 0.15 0.16 0.17 0.17 Malate 0.14 0.14 0.09 0.13 0.32 0.23 0.12 0.13 0.21 0.34 0.27 0.23 0.22 0.06 0.14 0.10 0.08 0.07 0.17 0.13 0.38 0.18 0.16 0.95 0.17 0.10 0.27 0.14 0.11 0.10 0.03 0.15 0.06 0.10 0.15 0.26 0.06 0.08 0.10 0.08 0.15 0.11 0.06 0.10 0.16 0.22 0.09 0.08 0.11 0.04 0.12 0.08 0.10 0.06 0.11 0.13 0.15 0.08 0.10 0.14 0.21 0.07 0.06 0.09 0.09 0.10 0.10 0.20 0.08 0.33 0.15 0.06 4-hydroxybenzaldehyde 2 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.01 0.00 0.01 0.00 0.01 0.01 0.01 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.02 0.01 0.01 0.01 0.01 0.01 0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.01 0.00 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.01 0.01 0.01 Valine2 0.10 0.05 0.04 0.14 0.28 0.03 0.04 0.11 0.21 0.06 0.06 0.06 0.07 0.04 0.06 0.03 0.04 0.03 0.13 0.04 0.89 0.06 0.11 0.05 0.19 0.05 0.18 0.05 0.02 0.05 0.12 0.10 0.06 0.05 0.20 0.03 0.08 0.05 0.06 1.41 0.15 0.07 0.18 0.09 0.09 0.10 0.14 0.06 0.07 0.05 0.13 0.04 0.12 0.20 0.21 0.22 0.24 0.11 0.17 0.06 0.28 0.13 0.17 0.06 0.06 0.76 0.07 0.12 0.09 0.05 0.14 0.04 1H-Indole-3-ethanamine 0.38 0.26 0.23 0.34 0.30 0.13 0.32 0.29 0.36 0.37 0.27 0.44 0.26 0.34 0.34 0.28 0.40 0.41 0.36 0.42 0.41 0.40 0.32 0.41 0.41 0.40 0.31 0.43 0.27 0.32 0.41 0.31 0.42 0.39 0.33 0.33 0.30 0.32 0.34 0.28 0.36 0.38 0.39 0.38 0.19 0.13 0.30 0.25 0.22 0.28 0.27 0.33 0.33 0.32 0.39 0.37 0.37 0.43 0.39 0.34 0.33 0.40 0.27 0.33 0.40 0.17 0.39 0.41 0.40 0.47 0.45 0.46 Threitol 0.69 0.51 0.81 0.72 0.86 0.67 0.72 1.86 1.01 0.89 0.91 0.73 0.86 0.57 1.04 0.41 0.80 1.61 1.04 0.66 0.92 1.16 0.98 1.12 1.04 0.93 1.53 0.89 0.78 0.57 0.83 1.21 1.10 0.58 0.41 0.84 0.84 0.65 1.07 0.89 0.74 1.18 0.57 1.51 0.80 0.48 0.85 0.54 0.62 0.41 0.70 0.57 0.62 1.27 0.82 0.64 0.68 0.50 0.97 0.63 1.43 0.53 0.63 0.61 0.57 0.63 0.51 2.40 1.30 0.80 0.49 0.47 pyroglutamic acid 72.72 78.25 54.66 63.77 55.94 56.32 60.65 62.01 77.69 51.99 70.54 42.13 55.34 24.43 48.51 38.08 46.86 35.44 66.01 34.31 40.39 42.24 42.88 75.38 43.91 43.45 71.59 40.48 29.17 35.38 26.65 72.36 27.37 45.12 62.97 53.57 82.53 66.85 45.42 58.33 81.94 64.22 42.13 53.96 41.23 61.22 60.78 61.34 32.50 43.51 61.72 59.91 70.59 70.34 60.40 53.62 59.28 39.63 81.88 76.99 57.25 52.86 76.24 46.58 62.85 42.21 90.19 47.72 32.41 40.41 53.86 20.98 aspartic acid 2 2.88 6.33 5.43 5.10 7.01 5.68 7.30 8.99 4.12 9.99 3.62 9.94 15.12 10.92 5.44 1.76 6.94 8.21 6.83 6.02 4.93 6.86 6.88 15.91 1.26 4.65 15.23 6.99 4.47 19.79 2.79 6.29 7.39 1.74 5.43 5.09 5.17 14.98 5.46 2.37 9.99 6.92 9.23 4.97 2.26 5.11 3.53 3.04 9.38 7.59 2.30 3.53 2.91 9.14 7.96 10.38 11.22 4.08 6.78 5.89 3.28 6.27 10.94 3.39 4.75 5.01 4.84 3.75 5.56 10.00 2.34 2.76 Hyp(trans-4-hydroxy-L-proline) 3.92 3.02 7.13 1.27 2.99 5.03 4.90 6.26 2.07 4.04 6.68 7.98 4.00 2.04 7.09 0.83 3.50 7.66 3.07 3.75 1.50 4.48 2.35 7.92 16.69 4.68 2.29 12.09 2.99 5.81 0.63 4.05 4.08 3.01 1.68 10.28 2.79 2.81 3.09 1.36 1.86 2.52 2.43 4.50 1.83 1.44 1.90 2.15 2.86 2.27 0.86 1.89 5.46 5.06 1.23 1.91 1.62 0.78 2.44 2.72 2.45 1.03 1.56 3.68 1.84 0.57 1.07 1.71 2.45 1.22 1.00 2.48 iminodiacetic acid2 0.75 0.10 0.64 0.24 0.33 0.06 0.72 0.18 0.21 0.16 0.07 0.32 0.58 0.12 0.12 0.09 0.69 0.62 0.08 0.16 0.20 0.41 0.14 0.57 0.32 0.23 0.16 0.18 0.08 0.14 0.10 0.45 0.40 0.17 0.17 0.62 0.69 0.65 0.74 0.32 0.85 0.94 0.88 0.98 0.13 0.07 0.08 0.09 0.08 0.10 0.11 0.13 0.12 0.19 0.15 0.19 0.20 0.28 0.30 0.77 0.08 0.16 0.17 0.19 0.15 0.06 0.20 0.30 0.30 0.32 0.42 0.54 Glutamic acid 1 0.25 0.17 0.21 0.34 4.35 0.12 0.33 0.32 1.10 0.31 0.42 0.31 0.39 0.17 0.19 0.06 0.20 0.23 0.35 0.19 3.45 0.41 0.92 0.79 0.19 0.17 0.50 0.18 0.13 0.23 0.13 0.70 0.22 0.12 0.23 0.23 0.28 0.26 0.20 2.04 0.34 0.23 0.27 0.28 0.10 0.13 0.86 0.28 0.18 0.16 0.12 0.14 0.10 0.24 0.27 0.40 0.32 0.15 0.28 0.26 0.30 0.17 0.31 0.18 0.13 5.45 0.19 0.47 0.16 0.22 0.43 0.15 Phenylalanine 1 1.24 0.45 0.71 1.60 30.46 0.45 1.36 1.39 4.80 0.40 3.83 0.99 1.27 0.51 0.60 0.32 0.62 0.62 1.61 0.67 11.78 0.69 3.11 1.57 1.62 0.69 1.40 0.51 0.30 0.56 0.79 1.68 0.53 0.57 0.58 0.62 0.62 0.62 0.64 5.67 0.82 1.22 0.69 0.95 0.27 0.40 4.12 1.36 0.56 0.42 0.58 0.30 0.31 1.27 0.75 0.77 0.67 0.56 0.80 0.51 0.82 0.62 0.85 0.48 0.48 9.03 0.88 0.79 0.50 0.58 1.97 0.41 2,3,4-Trihydroxybutyric acid 0.55 0.27 0.42 0.44 0.81 0.49 0.60 1.26 0.76 0.57 0.74 0.42 0.63 0.38 0.76 0.29 0.45 0.91 0.86 0.44 0.66 0.59 0.75 1.08 0.72 0.68 1.22 0.58 0.46 0.43 0.28 0.65 0.62 0.42 0.30 0.64 0.56 0.39 0.55 0.54 0.37 0.63 0.41 0.78 0.48 0.39 0.59 0.32 0.50 0.29 0.44 0.30 0.29 0.80 0.60 0.38 0.47 0.30 0.52 0.38 0.71 0.34 0.35 0.33 0.29 0.55 0.24 1.25 0.77 0.43 0.33 0.23 dehydroascorbic acid 1 2.41 2.01 1.68 2.10 1.34 1.77 3.89 4.64 1.58 2.49 0.83 2.28 1.99 1.07 3.02 1.05 1.18 2.90 1.31 1.54 2.02 2.61 2.11 3.62 1.93 1.95 2.65 1.21 1.18 0.47 2.74 1.32 1.76 2.21 1.74 1.88 2.97 2.26 2.27 1.85 2.39 1.83 2.74 2.58 2.70 2.46 1.94 2.07 2.07 0.91 2.88 1.23 1.51 2.59 1.63 1.59 1.69 2.61 2.13 2.47 1.72 1.94 2.12 2.60 1.13 0.67 2.68 2.82 2.09 1.83 1.05 1.88 cysteine 4.60 1.29 2.58 1.37 3.59 2.60 3.73 3.89 1.32 2.00 0.94 1.28 6.09 0.92 2.20 1.41 2.53 3.50 1.45 1.36 0.87 2.10 1.09 5.26 1.33 1.77 3.48 1.29 1.68 1.64 0.89 2.52 1.67 1.09 1.42 2.93 2.81 3.03 2.00 0.84 4.04 2.78 3.45 3.96 2.78 3.00 0.76 1.15 2.64 2.09 3.11 1.93 1.60 4.68 2.89 2.35 2.74 1.39 2.54 2.16 2.65 1.81 2.39 1.55 1.44 0.47 1.43 4.41 2.54 1.54 0.81 0.73 2,3,4-Trihydroxybutyric acid2 0.52 0.54 0.60 0.52 1.09 0.81 0.54 2.41 2.52 4.73 0.30 2.15 0.82 3.00 1.73 0.61 1.00 0.33 0.82 2.78 0.72 1.05 1.31 1.53 1.70 1.93 2.59 0.79 0.29 2.54 0.57 1.22 1.87 0.92 1.28 1.24 0.50 0.22 0.48 0.16 0.51 0.63 0.19 0.39 0.52 0.49 0.24 0.48 0.33 1.73 0.70 0.28 0.33 0.41 0.25 0.57 0.55 0.25 0.82 0.34 2.90 0.61 0.50 0.38 0.28 1.11 0.16 0.63 1.76 0.50 0.86 0.35 Benzoate 0.03 0.02 0.02 0.03 0.03 0.02 0.03 0.05 0.03 0.05 0.02 0.05 0.03 0.04 0.04 0.02 0.03 0.02 0.03 0.05 0.04 0.05 0.03 0.04 0.05 0.04 0.04 0.04 0.02 0.03 0.04 0.02 0.22 0.04 0.03 0.03 0.03 0.03 0.03 0.03 0.03 0.03 0.03 0.03 0.02 0.02 0.02 0.02 0.02 0.02 0.02 0.02 0.02 0.03 0.03 0.03 0.03 0.03 0.03 0.03 0.04 0.02 0.02 0.02 0.02 0.02 0.03 0.03 0.04 0.04 0.04 0.03 Pentanedioic acid 0.47 0.15 0.28 0.13 0.65 0.26 0.26 0.22 0.49 0.25 0.28 0.25 0.97 0.18 0.21 0.19 0.10 0.10 0.34 0.16 0.42 0.56 0.17 3.63 0.29 0.17 1.27 0.19 0.24 0.21 0.09 0.19 0.19 0.08 0.18 0.18 0.36 0.14 0.19 0.20 0.37 0.20 0.18 0.22 0.29 0.24 0.21 0.16 0.28 0.12 0.25 0.23 0.16 0.11 0.24 0.13 0.22 0.14 0.18 0.28 0.32 0.18 0.21 0.17 0.16 0.17 0.17 1.45 0.11 0.17 0.12 0.09 2,3-Pyridinedicarboxylic acid 0.77 0.08 0.37 0.68 11.66 0.12 0.36 0.70 3.02 0.17 1.56 0.33 0.90 0.11 0.12 0.07 0.26 0.26 0.64 0.13 2.44 0.36 0.94 0.65 0.91 0.21 1.11 0.14 0.11 0.19 0.34 0.72 0.12 0.20 0.17 0.18 0.19 0.15 0.26 3.31 0.35 0.35 0.18 0.18 0.11 0.15 1.83 0.52 0.19 0.07 0.23 0.05 0.06 0.51 0.14 0.16 0.18 0.16 0.28 0.32 0.47 0.15 0.32 0.16 0.17 1.64 0.28 0.37 0.10 0.16 1.23 0.09 2-Aminocaprylic acid 2.92 1.10 0.73 2.57 8.57 0.48 1.47 4.64 7.30 1.78 2.63 2.35 2.80 0.48 2.23 0.91 0.81 0.83 4.69 1.05 11.70 2.01 1.92 4.36 15.21 2.32 4.63 1.42 0.89 1.16 1.56 2.44 1.38 1.47 2.98 0.65 1.10 0.81 0.93 11.16 2.43 0.99 2.51 1.20 1.02 1.14 2.13 1.07 1.25 0.53 1.83 0.99 2.52 3.01 3.69 2.43 4.02 0.98 2.12 1.15 5.92 1.28 4.17 1.07 1.34 9.83 1.53 3.69 1.52 0.81 2.71 0.59 hypotaurine 1.12 1.25 0.32 0.59 2.98 0.91 1.20 0.72 0.89 0.52 0.50 1.06 1.17 0.26 0.47 0.44 0.39 0.20 1.09 0.56 1.17 0.29 0.32 1.95 1.30 0.84 0.64 0.21 0.40 0.37 0.07 1.33 0.36 0.51 1.34 0.72 0.34 0.70 0.25 0.46 1.32 0.85 0.82 0.65 0.24 0.48 0.39 0.44 0.40 0.23 0.29 0.32 0.61 0.21 0.59 0.82 0.74 0.45 0.29 0.79 0.67 0.41 0.24 0.36 0.27 0.29 0.50 0.65 0.25 0.41 0.53 0.23 5-Aminolevulinic acid 0.95 0.73 0.71 0.69 0.45 0.74 0.62 1.58 1.82 0.91 0.82 1.08 0.70 0.44 0.95 0.50 0.43 0.58 1.51 0.77 0.63 1.85 1.53 0.60 1.01 1.14 2.02 1.46 0.91 0.77 0.76 0.56 0.84 0.89 1.28 0.64 0.99 0.61 1.13 1.22 0.71 1.28 0.86 1.21 1.26 1.18 1.23 0.86 1.37 0.69 1.31 0.77 0.95 1.60 1.45 1.04 1.52 1.42 0.98 0.63 0.70 1.43 1.54 1.30 1.15 1.97 0.96 1.62 0.79 0.98 1.42 0.74 L-glutamic acid 2 21.76 23.67 17.36 14.68 70.59 20.53 29.64 31.54 27.07 55.30 16.33 39.45 52.82 26.02 24.19 6.12 16.71 21.21 26.04 25.11 20.96 43.37 33.35 115.84 12.67 20.70 67.75 23.35 21.92 39.79 7.37 30.26 25.43 9.42 21.84 21.35 29.47 23.01 13.14 10.24 33.65 18.35 29.66 16.19 13.33 18.95 17.20 9.50 31.61 21.34 10.46 20.43 9.69 23.16 32.56 40.21 34.58 12.63 27.85 18.04 15.52 19.72 33.63 15.38 14.03 9.11 11.87 38.73 11.80 23.72 8.01 10.82 Phenylalanine 54.11 39.54 39.88 32.72 116.80 37.74 45.74 60.75 44.27 35.67 45.80 64.37 69.04 41.23 35.75 19.57 35.87 29.18 42.00 52.53 27.33 41.98 42.12 98.18 56.25 37.38 73.73 35.40 26.33 46.78 33.76 29.75 33.77 26.30 32.02 31.05 38.84 34.22 36.12 13.82 46.93 65.92 39.67 45.47 21.26 29.81 27.12 21.16 47.07 32.17 26.63 22.99 28.06 59.99 42.17 34.48 31.57 26.53 49.33 23.63 24.18 36.88 49.67 26.05 27.83 7.23 37.39 31.07 31.28 31.86 14.74 21.97 2-Fluorobenzylamine 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Dodecanoic acid 0.06 0.15 0.06 0.08 0.32 0.09 0.20 0.17 0.23 0.15 0.17 0.13 0.15 0.28 0.06 0.05 0.15 0.07 0.25 0.08 0.13 0.15 0.07 0.11 0.08 0.05 0.22 0.12 0.05 0.40 0.35 0.12 0.15 0.12 0.10 0.16 0.06 0.23 0.20 0.11 0.26 0.12 0.22 0.14 0.12 0.20 0.13 0.12 0.13 0.16 0.09 0.07 0.23 0.15 0.29 0.07 0.12 0.07 0.05 0.06 0.07 0.13 0.09 0.10 0.50 0.16 0.07 0.13 0.08 0.15 0.07 0.10 pyrophosphate 0.83 0.48 0.58 0.48 0.10 0.32 0.81 0.50 0.54 0.77 0.36 0.63 1.04 0.26 0.27 0.19 0.99 0.74 0.01 0.32 0.18 0.58 0.11 0.72 0.40 0.50 1.10 0.61 0.30 0.28 0.07 0.14 0.63 0.45 0.33 0.80 0.84 0.70 0.95 0.51 0.85 1.13 0.81 1.28 0.35 0.36 0.36 0.35 0.64 0.29 0.42 0.28 0.36 0.96 0.43 0.35 0.49 0.32 0.50 0.62 0.04 0.17 0.24 0.19 0.31 0.08 0.44 0.78 0.51 0.62 0.71 0.53 Asparagine 2 0.08 0.13 0.06 0.09 0.08 0.07 0.11 0.19 0.05 0.10 0.05 0.14 0.08 0.11 0.15 0.07 0.10 0.07 0.05 0.19 0.10 0.09 0.08 0.07 0.18 0.13 0.08 0.16 0.07 0.09 0.09 0.07 0.11 0.12 0.14 0.08 0.08 0.08 0.09 0.11 0.07 0.11 0.07 0.08 0.10 0.05 0.08 0.05 0.06 0.05 0.08 0.09 0.08 0.09 0.07 0.09 0.07 0.06 0.11 0.09 0.10 0.12 0.10 0.07 0.08 0.05 0.10 0.12 0.14 0.12 0.14 0.08 1H-Pyrazol-5-amine 0.80 0.64 0.49 0.70 0.83 0.45 0.50 0.64 1.00 0.32 0.89 0.42 0.44 0.28 0.74 0.49 0.39 0.42 0.84 0.38 0.95 0.42 0.69 0.33 0.34 0.44 0.76 0.45 0.27 0.32 0.37 0.63 0.31 0.48 0.61 0.46 0.74 0.57 0.45 2.59 0.50 0.60 0.36 0.49 0.38 0.53 0.76 0.62 0.28 0.47 0.65 0.65 0.87 0.79 0.62 0.43 0.49 0.41 0.83 0.59 0.64 0.53 0.76 0.53 0.72 3.22 0.95 0.36 0.28 0.30 0.63 0.22 Threitol2 0.55 0.25 0.45 0.47 0.51 0.26 0.92 0.79 0.57 0.16 0.74 0.27 1.12 0.31 0.49 0.60 0.42 1.24 2.09 0.28 0.54 0.57 0.53 3.39 0.40 0.43 0.76 0.45 0.23 0.58 0.30 0.67 0.54 0.19 0.23 0.35 0.61 0.53 0.42 0.48 0.52 0.63 0.47 0.44 0.62 0.63 0.30 0.29 0.43 0.32 0.64 0.45 0.44 0.62 0.38 0.30 0.33 0.30 0.86 0.40 0.59 0.37 0.66 0.50 0.53 0.63 1.29 5.86 0.68 0.25 0.32 0.22 Xylitol2 1.46 0.44 2.10 1.14 1.18 0.62 1.35 2.01 0.87 0.66 0.80 1.13 1.14 0.66 1.53 0.59 1.12 2.34 0.89 1.03 1.02 1.67 1.01 0.94 1.10 16.86 1.03 1.08 0.44 1.66 1.16 31.99 1.42 1.45 0.52 2.59 2.40 1.65 1.76 1.10 1.19 2.44 1.12 1.76 0.81 0.57 0.76 0.51 0.49 0.40 0.69 0.74 0.77 1.52 0.69 0.61 0.76 1.08 1.23 0.90 1.24 0.95 0.89 1.26 1.00 0.89 0.94 2.40 3.13 0.84 0.93 0.78 α-Methyl-L-tyrosine 0.20 0.19 0.23 0.14 0.56 0.14 0.10 0.24 0.20 0.13 0.10 0.31 0.22 0.19 0.21 0.09 0.11 0.11 0.35 0.17 0.38 0.26 0.19 0.45 0.17 0.16 0.23 0.17 0.08 0.15 0.09 0.28 0.10 0.10 0.22 0.15 0.17 0.18 0.21 1.28 0.37 0.24 0.36 0.30 0.08 0.23 0.10 0.08 0.12 0.09 0.23 0.13 0.26 0.38 0.50 0.42 0.62 0.14 0.19 0.23 0.58 0.12 0.44 0.22 0.11 1.67 0.26 0.20 0.16 0.19 0.17 0.07 Ornithine 0.52 0.56 0.53 0.43 1.35 0.48 0.31 0.50 0.54 0.29 0.22 0.57 0.59 0.47 0.47 0.23 0.23 0.34 0.74 0.45 0.94 0.61 0.52 0.84 0.44 0.27 0.57 0.34 0.15 0.37 0.19 0.61 0.26 0.30 0.56 0.32 0.39 0.44 0.52 3.19 0.92 0.64 0.88 0.74 0.20 0.64 0.26 0.22 0.28 0.25 0.58 0.24 0.67 0.81 1.19 1.06 1.58 0.40 0.39 0.57 1.34 0.26 1.13 0.54 0.29 4.22 0.59 0.35 0.38 0.48 0.40 0.20 n-Tridecanoic acid 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 L-glutamine 3 107.04 106.32 62.95 60.38 43.41 70.61 73.06 89.60 65.28 50.65 68.00 37.64 66.27 28.87 82.86 71.83 50.13 41.29 73.17 40.36 27.59 37.11 49.23 34.10 31.21 52.88 94.89 45.88 33.70 37.47 30.76 66.55 30.65 53.77 72.48 55.83 113.97 79.56 57.87 61.07 78.94 77.53 45.01 58.35 63.06 80.80 49.84 61.62 38.53 62.76 75.42 104.96 119.42 88.38 65.47 46.19 51.27 35.23 110.70 77.29 49.17 62.97 106.15 66.95 101.41 10.92 116.90 31.81 26.24 29.43 30.98 17.04 N-(6-Quinolinyl)phthalimide 0.12 0.06 0.08 0.15 0.30 0.06 0.12 0.42 0.35 0.13 0.38 0.27 0.09 0.04 0.23 0.02 0.07 0.13 0.27 0.10 0.50 0.14 0.15 0.21 0.96 0.16 0.13 0.35 0.04 0.11 0.04 0.17 0.17 0.12 0.10 0.13 0.07 0.08 0.09 0.45 0.05 0.05 0.05 0.09 0.05 0.04 0.22 0.13 0.10 0.06 0.03 0.07 0.17 0.21 0.05 0.10 0.08 0.03 0.15 0.07 0.19 0.05 0.05 0.13 0.07 0.59 0.04 0.12 0.12 0.04 0.15 0.07 D-Ribofuranose 2.18 1.25 1.27 4.66 1.32 0.80 2.14 2.67 5.38 0.99 4.70 1.53 2.08 1.58 2.05 2.75 2.08 2.17 4.39 1.07 1.06 1.76 1.68 0.52 2.70 2.21 2.87 1.57 0.93 3.28 1.76 1.37 2.19 1.57 2.83 1.47 2.37 1.73 1.45 1.60 1.61 1.60 1.68 2.03 1.30 1.11 1.97 1.89 1.41 1.16 1.68 2.52 2.76 2.77 2.36 2.37 2.56 1.34 2.95 1.50 2.52 2.22 2.56 1.69 1.63 1.11 2.22 4.83 4.18 0.96 2.41 1.28 Cyclononasiloxane 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 hypoxanthine 2.25 4.43 0.59 2.87 4.43 7.39 2.15 2.22 2.92 18.60 1.58 16.13 3.31 1.44 1.26 0.60 1.19 0.65 1.77 5.43 1.85 2.73 1.11 4.95 1.69 2.78 2.98 0.75 0.83 2.89 0.62 12.67 0.37 1.17 2.30 1.95 0.54 3.52 0.76 1.52 1.92 2.77 0.99 1.04 0.78 1.37 1.33 0.70 0.90 0.59 0.57 0.37 0.40 0.86 1.50 18.77 1.27 0.97 0.56 0.65 1.00 0.68 1.70 0.55 0.25 6.29 0.64 0.54 0.56 10.48 0.69 0.79 Ornithine2 42.78 54.30 44.65 25.54 65.65 56.87 29.00 34.72 27.49 43.09 16.59 41.44 56.50 46.32 37.80 19.00 19.82 29.48 38.47 34.90 32.61 39.38 30.64 74.61 34.74 20.32 40.22 22.05 13.49 31.64 9.00 54.12 19.68 18.92 41.93 26.15 31.98 36.44 42.41 78.64 101.51 58.57 91.04 71.98 24.40 68.74 16.56 15.89 29.76 20.60 44.18 18.92 57.76 58.50 96.09 93.30 119.19 24.65 24.94 51.14 68.46 16.47 88.46 39.18 16.71 16.80 38.68 24.85 29.99 39.56 15.95 14.32 citrate 4.61 2.34 3.78 2.95 8.22 3.13 2.85 5.07 4.05 5.34 3.43 3.12 4.05 3.04 7.79 3.09 3.53 2.00 4.37 3.60 2.63 8.04 4.69 2.79 1.43 2.91 3.72 2.06 3.69 1.82 0.54 4.27 2.09 5.41 2.84 8.89 3.82 2.06 3.63 1.27 2.60 1.99 2.02 2.50 2.15 3.88 1.47 3.14 3.09 2.22 2.23 3.09 0.91 2.28 1.78 5.42 2.14 2.19 3.58 2.34 2.47 2.99 1.10 1.42 3.14 1.95 1.00 3.02 2.60 7.17 3.58 2.02 isocitrate 0.05 0.03 0.04 0.03 0.04 0.03 0.04 0.04 0.04 0.03 0.04 0.03 0.05 0.03 0.05 0.03 0.03 0.04 0.03 0.03 0.03 0.05 0.03 0.04 0.03 0.03 0.04 0.02 0.03 0.03 0.02 0.03 0.03 0.03 0.02 0.05 0.04 0.03 0.04 0.02 0.04 0.04 0.04 0.04 0.02 0.03 0.02 0.03 0.02 0.02 0.03 0.02 0.03 0.05 0.03 0.04 0.04 0.02 0.04 0.02 0.03 0.03 0.03 0.02 0.03 0.01 0.02 0.03 0.05 0.05 0.02 0.02 AG(1,5-Anhydroglucitol) 46.44 30.64 31.60 32.91 41.58 21.42 21.94 34.63 9.87 49.60 7.34 74.29 13.67 33.72 61.72 7.31 37.72 12.13 36.78 40.88 10.97 17.64 31.60 35.05 44.53 10.80 35.01 59.91 7.83 0.44 50.26 44.23 27.72 35.28 29.87 51.46 54.06 32.19 21.34 30.49 17.76 20.74 15.13 26.92 1.51 21.52 1.68 44.36 11.13 20.22 6.62 8.15 13.72 12.78 26.35 43.41 8.85 10.06 30.27 7.84 32.70 1.05 7.60 19.26 2.55 1.44 10.22 28.83 16.19 11.64 26.54 19.30 D-Pinitol 0.01 0.01 0.01 0.01 0.01 0.01 0.00 0.02 0.01 0.03 0.01 0.01 0.01 0.01 0.01 0.00 0.02 0.01 0.01 0.01 0.01 0.02 0.01 0.01 0.02 0.02 0.01 0.02 0.00 0.01 0.01 0.00 0.01 0.01 0.01 0.01 0.01 0.02 0.01 0.01 0.01 0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.02 0.01 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.02 0.01 0.01 0.16 0.00 0.01 0.01 0.02 0.01 0.01 0.01 0.01 D-Fructose 0.47 0.36 0.32 0.57 0.53 0.79 0.65 0.52 0.75 0.67 0.68 0.86 0.74 0.49 3.19 0.62 0.37 0.33 0.86 0.38 0.49 0.62 0.39 0.87 0.82 0.42 0.97 0.55 0.36 1.29 0.63 1.32 0.30 0.35 0.82 0.53 0.56 0.50 0.30 0.45 0.54 0.53 0.43 0.43 0.68 0.90 0.41 0.48 0.49 0.36 0.45 0.71 0.39 0.46 0.73 0.75 0.58 0.35 0.47 12.52 0.76 0.46 0.54 0.81 0.37 1.05 0.48 1.36 3.42 1.97 0.57 0.27 tyrosine 1 0.57 0.42 0.69 0.43 2.09 0.28 0.38 0.69 0.81 0.28 0.57 0.53 0.61 0.38 0.68 0.39 0.40 0.35 1.01 0.34 1.08 0.61 0.60 0.38 0.51 0.43 0.81 0.42 0.23 0.44 0.34 0.74 0.44 0.31 0.44 0.25 0.65 0.41 0.63 1.08 0.60 0.48 0.29 0.64 0.14 0.39 0.81 0.28 0.40 0.69 0.40 0.35 0.54 0.80 0.64 0.30 0.35 0.42 0.44 0.34 0.76 0.38 0.67 0.48 0.51 4.43 0.69 0.32 0.43 0.35 0.56 0.28 tagatose 0.34 0.24 0.22 0.39 0.39 0.50 0.45 0.34 0.48 0.41 0.50 0.53 0.54 0.30 1.93 0.42 0.25 0.23 0.56 0.23 0.31 0.39 0.25 0.54 0.51 0.26 0.62 0.34 0.23 1.16 0.40 0.89 0.18 0.21 0.55 0.34 0.39 0.33 0.19 0.38 0.35 0.36 0.30 0.33 0.43 0.60 0.33 0.34 0.37 0.23 0.31 0.46 0.26 0.35 0.53 0.46 0.41 0.23 0.32 8.13 0.56 0.29 0.36 0.51 0.23 0.86 0.30 0.94 2.30 1.24 0.38 0.18 tagatose2 0.67 0.66 0.46 0.78 0.60 0.57 0.65 0.67 0.68 0.28 1.14 0.35 0.57 0.90 0.56 0.37 0.95 0.95 0.49 0.36 0.38 0.50 0.92 0.12 0.84 0.52 0.81 0.43 0.43 2.63 1.44 0.48 0.56 0.34 0.42 0.73 0.90 1.39 0.79 0.68 0.87 1.03 1.02 0.95 0.54 0.99 0.72 1.00 0.51 0.58 1.03 0.51 0.97 1.40 0.69 0.70 0.78 0.48 1.09 0.60 0.77 0.77 1.06 0.57 0.84 1.08 0.85 1.00 1.74 0.32 0.62 0.41 GAL(D-Galactose) 18.19 18.11 11.69 21.79 15.73 15.59 17.58 18.62 18.59 7.42 33.87 9.31 15.59 24.36 15.16 10.08 25.21 25.68 13.32 9.08 9.90 13.36 25.00 3.02 22.17 13.65 22.14 10.98 11.61 85.90 39.63 13.03 14.41 8.78 12.27 19.29 24.99 37.58 20.39 21.19 23.07 29.00 28.15 27.09 14.65 27.76 22.92 29.04 15.71 15.59 28.44 13.30 26.67 41.20 21.01 19.05 22.83 12.65 30.71 17.72 23.67 20.52 29.54 15.59 22.26 31.97 22.80 31.76 51.19 9.21 17.24 10.23 D-Glucopyranose 1.07 0.30 0.25 12.60 0.14 0.09 0.18 0.16 9.93 0.08 0.14 0.10 0.21 2.04 0.23 0.43 0.38 0.39 13.44 0.12 0.15 0.86 0.11 0.03 40.97 1.75 27.27 0.13 0.09 0.24 38.25 0.26 0.91 0.86 8.40 0.37 0.33 0.18 0.43 0.58 0.24 0.35 0.15 0.34 1.29 1.40 0.10 0.09 0.24 0.36 0.19 0.26 0.32 0.36 0.12 0.30 0.15 15.20 29.50 0.16 45.32 29.18 0.34 0.29 0.19 0.27 0.34 0.54 0.57 0.12 0.75 0.08 L-Altrose 1384.33 881.55 1350.80 1458.86 1254.86 756.91 1376.39 1253.33 1399.85 876.94 1472.50 1030.74 1434.74 1080.40 1236.27 1497.52 1457.97 1373.37 1382.73 1087.69 871.41 1445.23 1142.79 440.26 1515.53 1343.28 1352.37 1228.18 837.91 1760.18 1385.50 1172.20 1413.56 1045.49 1107.83 1386.22 1938.74 1690.94 1306.26 1168.41 1332.47 1450.51 1407.67 1577.27 1095.73 1098.35 966.19 1003.99 974.61 917.65 1197.56 1462.33 1380.48 1177.87 1052.85 1113.33 1148.18 1105.03 1518.27 1179.12 1103.88 1521.14 1402.15 1293.51 1397.93 1076.02 1275.44 1786.49 1963.66 921.42 1469.05 1128.79 L-Altrose 2 669.25 428.56 642.38 736.60 596.79 361.37 678.26 635.70 698.90 422.96 760.21 492.04 723.65 525.11 604.09 769.90 691.61 652.33 690.52 523.16 413.56 698.03 555.15 195.30 735.36 647.83 682.94 590.09 404.34 932.47 671.67 557.38 675.49 506.76 542.53 656.10 961.12 804.18 615.24 560.50 631.12 690.26 669.96 765.93 528.89 530.49 463.41 481.88 470.54 444.07 595.84 731.42 699.01 578.75 512.06 540.34 556.95 535.72 751.73 556.78 536.21 743.95 719.56 631.76 679.37 537.17 617.34 907.78 990.63 437.61 697.90 533.84 Galactose 1649.82 1146.92 1617.67 1840.63 1485.30 967.87 1671.56 1603.21 1781.77 1038.35 2021.31 1225.13 1785.78 1398.48 1529.62 2041.24 1732.15 1635.06 1734.59 1294.76 971.58 1771.27 1458.89 411.88 1878.15 1633.50 1753.90 1489.83 1083.80 2458.69 1714.28 1391.26 1711.87 1302.93 1403.27 1633.32 2381.27 2027.42 1532.71 1393.15 1581.86 1724.60 1670.15 1887.46 1417.92 1418.13 1246.73 1297.74 1267.24 1188.55 1582.94 1933.57 1817.14 1503.45 1322.54 1401.66 1438.15 1340.59 1899.40 1391.91 1363.22 1898.92 1809.71 1599.96 1722.50 1334.42 1563.69 2254.30 2464.24 1048.02 1761.18 1290.71 Glucose1 1649.82 1146.92 1617.67 1840.63 1485.30 967.87 1671.56 1603.21 1781.77 1038.35 2021.31 1225.13 1785.78 1398.48 1529.62 2041.24 1732.15 1635.06 1734.59 1294.76 971.58 1771.27 1458.89 411.88 1878.15 1633.50 1753.90 1489.83 1083.80 2458.69 1714.28 1391.26 1711.87 1302.93 1403.27 1633.32 2381.27 2027.42 1532.71 1393.15 1581.86 1724.60 1670.15 1887.46 1417.92 1418.13 1246.73 1297.74 1267.24 1188.55 1582.94 1933.57 1817.14 1503.45 1322.54 1401.66 1438.15 1340.59 1899.40 1391.91 1363.22 1898.92 1809.71 1599.96 1722.50 1334.42 1563.69 2254.30 2464.24 1048.02 1761.18 1290.71 Glucose2 251.04 171.09 243.89 281.50 224.72 143.50 255.02 244.49 270.77 154.59 307.30 182.76 273.30 209.02 230.99 310.45 260.94 246.56 264.06 192.17 143.80 267.26 218.45 60.46 282.89 246.50 266.50 223.18 161.15 377.58 258.41 209.76 257.49 194.41 211.45 245.33 362.54 305.50 229.75 211.22 238.49 260.01 252.42 287.31 211.61 212.42 185.92 192.86 189.49 176.94 239.28 291.98 276.22 226.90 198.51 209.98 215.65 199.24 288.06 210.02 205.35 287.41 277.69 242.00 259.54 203.17 235.53 344.60 376.59 155.11 263.41 191.80 N-acetyl-D-mannosamine 2 496.90 323.87 475.54 560.89 441.02 273.36 508.28 484.64 531.35 305.53 596.10 357.38 546.92 396.84 452.30 600.58 511.30 482.57 520.99 378.58 294.91 520.66 418.80 137.01 551.43 480.69 523.58 433.75 305.45 734.35 503.08 411.71 501.92 375.04 406.68 479.56 724.38 597.01 450.87 416.48 465.00 510.37 493.71 571.27 407.13 408.09 354.69 368.60 361.68 335.67 459.54 566.05 537.62 438.99 381.03 402.11 414.24 390.79 566.33 410.03 398.52 556.88 550.37 471.44 505.14 403.11 458.59 692.89 753.49 314.50 512.58 384.95 Galactose2 342.81 194.52 299.54 392.84 288.75 155.11 360.90 339.76 361.15 146.30 378.95 185.94 397.25 243.22 291.24 409.23 322.95 305.30 354.43 187.65 129.03 323.19 263.11 48.80 334.36 292.35 361.13 242.90 174.70 529.01 305.38 262.75 297.19 209.65 257.82 287.11 497.37 364.85 255.82 269.70 283.24 321.57 314.05 389.06 247.34 248.06 204.92 212.32 213.31 198.27 305.80 380.16 377.58 291.27 235.65 237.61 244.42 192.41 381.03 261.66 240.19 348.34 393.32 298.65 313.28 275.88 286.60 486.45 522.05 143.01 274.63 181.72 talose 2 8.13 4.42 7.03 9.23 6.82 3.53 8.54 7.99 8.46 3.39 8.91 4.33 9.38 5.56 6.85 9.45 7.60 7.19 8.34 4.36 3.00 7.55 6.05 1.15 7.80 6.87 8.39 5.66 3.97 12.39 7.13 6.21 6.96 4.85 5.98 6.72 11.80 8.56 5.99 6.38 6.66 7.57 7.41 9.23 5.71 5.73 4.68 4.85 4.89 4.50 7.02 8.72 8.73 6.72 5.48 5.50 5.68 4.47 8.97 6.18 5.63 8.16 9.27 7.00 7.34 6.49 6.72 11.52 12.32 3.32 6.43 4.23 Glucose3 2.16 1.34 1.88 2.58 1.80 1.11 2.32 2.22 2.38 0.93 2.94 1.15 2.60 1.64 1.86 2.99 2.02 1.89 2.32 1.17 0.80 2.04 1.75 0.31 2.15 1.84 2.45 1.53 1.22 3.98 1.95 1.66 1.87 1.34 1.69 1.78 3.21 2.28 1.59 1.71 1.77 2.01 1.95 2.46 1.78 1.80 1.48 1.55 1.57 1.36 2.15 2.70 2.62 1.96 1.53 1.53 1.56 1.22 2.48 1.62 1.53 2.21 2.62 1.89 1.96 1.78 1.82 3.21 3.42 0.90 1.69 1.13 Lysine 2 134.05 72.77 71.24 41.06 53.72 61.25 69.10 68.63 49.01 56.25 48.63 62.55 72.33 29.45 62.55 52.51 54.89 31.39 67.15 50.09 41.66 52.38 42.91 63.34 30.77 51.49 76.83 45.20 30.86 43.30 29.38 52.10 48.95 50.11 66.43 33.32 167.06 87.28 59.59 152.36 121.84 92.19 135.93 122.84 41.04 71.38 81.84 56.97 51.87 59.79 72.63 61.44 213.09 76.59 141.18 66.70 82.39 78.49 77.34 56.69 73.64 60.27 200.27 85.61 56.20 38.96 147.53 37.58 41.08 44.01 45.57 43.48 Mannitol 0.33 0.16 0.87 0.52 0.29 0.28 0.38 2.96 0.48 0.22 1.53 0.24 0.27 0.88 0.40 0.21 3.36 30.64 0.39 0.22 0.38 0.34 12.97 0.40 0.37 0.46 0.57 0.49 0.38 4.28 0.32 12.19 0.48 0.17 0.35 0.35 0.31 0.65 2.56 6.62 0.40 1.66 0.44 17.74 9.96 0.24 16.55 0.34 0.48 0.21 1.32 0.30 2.58 33.41 0.58 0.42 0.58 0.23 16.21 0.63 0.79 0.45 1.64 1.42 0.80 1.80 1.04 12.90 43.87 12.98 0.20 0.23 Cyclodecasiloxane 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Tyrosine 49.59 45.85 71.12 29.49 104.71 32.45 37.14 58.67 50.84 40.49 57.69 42.27 60.21 41.19 53.07 42.57 42.49 33.26 52.44 29.29 43.88 44.50 42.12 32.67 49.36 43.52 66.35 32.91 28.04 39.86 21.45 65.82 43.67 25.45 36.81 20.72 71.56 38.81 63.35 29.93 67.49 41.04 25.68 64.91 16.11 36.75 65.82 23.14 49.01 85.98 34.14 37.26 41.67 63.29 46.38 23.09 24.56 32.91 38.26 24.57 44.79 31.75 50.76 36.01 42.71 25.86 54.69 25.80 38.94 27.44 27.66 27.61 Phthalic acid 0.62 0.87 0.32 0.40 0.76 0.46 0.78 1.48 0.31 0.43 0.34 1.86 0.48 1.34 0.51 0.50 0.73 0.88 0.26 1.47 1.47 2.05 0.78 1.97 1.17 1.41 0.60 1.38 0.67 0.60 0.69 0.51 2.01 0.74 0.53 0.78 0.25 0.45 0.51 0.44 0.41 0.47 0.39 0.43 0.32 0.17 0.23 0.18 0.22 0.14 0.20 0.23 0.22 0.25 0.25 0.30 0.23 0.20 0.32 0.54 0.26 0.21 0.20 0.20 0.23 0.17 0.23 0.23 0.29 0.51 0.45 0.36 isopropyl beta-D-1-thiogalactopyranoside 4.57 3.38 3.51 5.59 3.67 3.24 5.04 5.91 4.81 1.93 9.68 2.30 5.84 3.69 4.47 8.69 3.77 3.47 5.07 2.35 1.43 4.45 4.17 0.55 4.42 3.99 6.59 3.16 2.98 12.44 4.18 3.33 3.61 2.85 3.59 3.37 7.17 4.38 3.03 3.63 3.59 4.10 4.09 5.24 5.04 5.44 3.84 3.97 4.38 3.34 5.88 6.93 6.87 4.64 3.42 3.06 3.00 2.13 5.72 3.01 3.16 4.54 6.68 4.20 4.27 4.05 3.79 7.43 7.40 1.55 2.87 1.79 Heptanamide 0.03 0.05 0.26 0.33 0.14 0.29 0.28 3.99 1.26 0.47 0.50 0.42 0.50 0.15 0.36 1.14 0.52 0.74 0.12 0.73 0.08 0.64 0.69 0.32 0.10 0.73 1.20 0.12 0.12 0.08 0.16 2.51 0.09 0.16 0.06 0.76 0.04 0.04 0.19 0.16 0.08 0.18 0.14 1.17 0.48 0.60 0.21 0.29 0.24 0.06 0.13 0.50 0.10 0.37 0.07 0.49 0.09 0.13 0.57 0.12 0.07 0.28 0.21 0.04 0.06 0.13 0.07 0.65 0.10 0.24 0.04 0.09 Proline2 0.03 0.05 0.26 0.33 0.14 0.29 0.28 3.99 1.26 0.47 0.50 0.42 0.50 0.14 0.36 1.14 0.52 0.74 0.12 0.73 0.08 0.64 0.69 0.32 0.10 0.73 1.20 0.12 0.12 0.08 0.16 2.51 0.09 0.16 0.06 0.76 0.03 0.04 0.19 0.16 0.08 0.18 0.14 1.17 0.48 0.60 0.21 0.29 0.24 0.06 0.13 0.50 0.10 0.37 0.07 0.49 0.09 0.13 0.57 0.12 0.07 0.28 0.21 0.04 0.06 0.13 0.07 0.65 0.10 0.24 0.03 0.09 isopropyl beta-D-1-thiogalactopyranoside2 23.52 17.81 20.81 23.46 19.80 18.98 27.07 29.77 15.52 9.45 40.77 9.83 33.37 18.67 23.04 47.36 17.77 16.38 21.11 12.28 5.26 24.74 21.39 2.28 32.52 19.34 44.88 15.27 16.75 70.12 34.52 18.86 16.49 13.26 16.71 17.62 42.26 25.02 16.26 17.89 19.58 23.64 22.61 30.51 30.65 34.31 17.21 18.52 22.90 18.51 33.40 37.83 35.91 20.83 13.09 11.80 10.71 15.62 39.28 16.44 27.75 34.50 36.27 22.81 24.44 17.93 18.24 30.56 32.12 7.34 10.92 7.39 Mannose 11.33 7.24 8.37 33.80 7.76 7.15 10.61 11.35 24.45 3.70 15.17 3.89 13.02 10.90 9.12 18.41 7.55 7.08 33.46 4.87 2.26 11.15 8.04 0.90 80.25 10.76 62.88 5.97 6.33 25.86 80.97 7.67 8.21 6.77 21.38 7.44 16.54 9.73 6.94 7.87 7.80 9.60 8.84 12.14 13.68 15.44 6.46 6.98 8.88 7.55 12.65 14.55 13.82 8.29 4.99 4.94 4.25 33.41 71.07 6.53 89.70 68.86 14.28 9.07 9.46 7.25 7.52 12.56 12.94 2.95 5.56 2.94 beta-D-Galactofuranose 0.99 0.56 0.72 0.99 0.75 0.52 0.99 0.95 0.93 0.33 1.67 0.43 1.20 0.64 0.69 1.37 0.79 0.76 0.87 0.41 0.25 0.83 0.69 0.13 0.76 0.79 1.02 0.58 0.52 2.02 0.71 0.66 0.65 0.54 0.63 0.71 1.32 0.87 0.59 0.59 0.69 0.81 0.91 1.02 0.91 0.84 0.77 0.73 0.71 0.57 0.95 1.16 1.17 0.90 0.62 0.63 0.62 0.44 0.94 0.72 0.62 0.77 1.08 1.36 0.66 0.56 0.69 1.19 1.36 0.33 0.62 0.35 gluconate 1.27 0.78 0.12 3.46 0.08 0.09 0.15 0.31 0.20 0.14 7.61 0.16 2.24 0.14 0.13 0.18 0.16 0.23 0.12 0.10 0.06 0.28 0.19 0.12 0.14 0.14 0.22 0.14 0.09 39.53 0.02 0.24 0.15 0.09 3.91 0.15 5.37 1.03 0.13 13.02 0.49 6.37 2.77 10.04 0.20 1.19 15.35 3.40 6.48 0.05 1.16 0.07 0.07 10.36 7.98 1.30 7.16 1.23 5.02 0.35 9.72 0.09 1.50 0.87 0.10 5.40 0.29 17.28 12.72 3.05 5.70 0.05 Guanine 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 cis-9-Hexadecenoic acid 0.19 0.97 0.24 0.62 3.39 0.39 1.41 1.07 3.29 0.43 2.85 0.08 1.45 0.75 0.26 0.17 0.53 0.45 1.87 0.15 0.71 0.58 0.45 0.57 0.47 0.12 3.43 0.65 0.14 5.42 0.44 0.60 0.36 0.33 0.74 1.16 0.17 1.92 2.48 1.07 3.58 0.47 1.18 2.04 0.33 2.64 0.94 0.62 2.74 0.61 1.10 0.60 1.57 4.08 5.20 0.51 1.36 0.25 0.48 0.37 0.73 1.06 0.91 0.76 0.95 1.07 0.45 1.11 0.20 3.54 0.13 1.01 lactobionic acid 3 29.97 16.50 16.50 74.20 20.15 10.04 32.42 38.60 87.29 12.42 74.67 18.80 33.75 24.34 26.63 40.39 30.66 30.13 67.75 12.99 14.68 26.10 23.61 4.66 40.28 29.52 43.56 21.36 12.08 58.70 26.48 18.30 32.90 20.12 40.79 21.26 33.68 25.70 21.20 29.14 24.52 22.81 25.60 31.87 17.37 16.07 28.92 27.14 21.84 15.15 24.90 36.81 41.22 41.52 37.20 35.16 38.70 17.11 42.28 20.65 37.04 33.52 38.96 24.23 22.05 36.81 29.85 80.07 72.81 14.52 35.14 19.04 Hexadecanoic acid 78.36 65.46 62.03 90.95 140.28 55.17 121.06 107.87 147.67 61.43 126.63 50.99 128.26 76.30 50.77 41.93 81.56 71.83 167.54 57.62 73.50 121.72 59.01 78.52 75.84 45.97 145.62 78.44 34.75 200.23 75.48 94.71 73.93 64.26 71.88 107.26 61.48 146.37 151.99 106.60 166.87 109.90 123.51 184.63 49.27 80.88 70.68 128.11 90.46 64.23 69.78 62.44 71.57 107.51 166.58 80.39 98.46 70.77 69.51 125.30 63.01 84.98 99.35 60.01 122.23 94.51 73.51 107.06 66.38 178.75 131.58 89.18 2,4'-Bis diphenylmethane 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 IPA(Indole-3-propanoic acid) 0.03 1.37 0.03 0.57 0.03 0.01 0.02 0.02 0.10 0.10 0.02 0.18 0.10 0.02 0.53 0.03 0.02 0.03 0.21 0.02 0.03 0.02 7.80 0.12 0.09 0.02 0.11 0.02 0.01 0.20 0.04 0.31 0.01 0.08 0.05 0.03 0.01 0.79 0.02 0.31 0.02 0.03 0.02 0.03 0.02 0.02 0.02 0.01 0.02 0.01 0.01 0.01 0.01 0.03 0.01 0.02 0.03 0.02 6.27 0.02 0.02 0.01 0.02 0.01 0.01 0.02 0.01 0.07 0.02 0.02 0.02 0.01 Tetracosamethyl-cyclododecasiloxane 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 Myo-Inositol 8.99 11.07 6.84 16.25 18.15 9.01 20.07 22.88 33.73 11.54 8.07 8.07 12.56 5.04 7.67 9.93 6.51 11.65 13.60 6.72 12.55 6.21 11.20 16.52 21.09 9.28 18.60 4.37 3.91 11.43 5.18 8.17 16.08 6.39 8.86 7.82 8.89 5.52 8.45 8.69 6.36 6.49 5.76 15.29 9.76 9.18 5.34 4.55 6.19 3.84 5.50 4.48 4.93 6.53 8.00 18.40 5.21 6.04 8.44 5.46 12.46 5.87 6.53 4.80 3.86 7.36 4.14 16.39 6.87 5.99 8.27 3.61 Urate 29.60 2.91 15.75 52.03 25.76 45.18 3.74 89.46 13.84 43.75 26.12 40.94 7.23 5.24 49.27 5.87 20.02 16.04 23.08 29.36 9.31 23.12 39.46 44.46 11.67 26.34 90.24 24.74 46.79 9.31 1.93 52.62 28.76 29.44 5.88 41.35 38.31 5.37 15.70 1.95 18.03 2.95 2.22 22.20 8.77 5.43 6.54 8.00 4.05 1.02 11.23 2.27 0.96 13.49 3.26 4.81 0.78 11.56 12.02 0.74 19.28 2.62 0.63 0.84 11.95 3.60 0.40 43.97 3.80 3.06 12.23 1.05 N-(2-Acetamido)iminodiacetic acid 0.13 0.06 0.11 0.09 0.01 0.03 0.13 0.30 0.11 0.18 0.05 0.18 0.11 0.05 0.22 0.03 0.11 0.13 0.31 0.19 0.05 0.13 0.06 0.15 0.11 0.16 0.13 0.23 0.05 0.01 0.23 0.04 0.15 0.08 0.07 0.14 0.18 0.13 0.16 0.10 0.13 0.16 0.11 0.19 0.07 0.04 0.06 0.05 0.08 0.05 0.06 0.06 0.05 0.12 0.07 0.06 0.09 0.08 0.10 0.08 0.29 0.19 0.10 0.25 0.15 0.07 0.11 0.25 0.16 0.15 0.19 0.13 6-Chrysenamine 1.02 0.35 0.84 0.59 0.41 0.16 1.12 2.14 0.66 1.86 0.31 1.37 0.95 0.33 3.00 0.27 0.96 0.88 6.27 1.70 0.58 0.79 0.34 1.14 0.64 1.16 0.77 1.66 0.29 0.39 2.91 0.40 0.95 0.51 0.46 0.86 1.20 1.06 1.09 0.87 1.18 1.07 1.11 1.49 0.34 0.28 0.30 0.33 0.38 0.33 0.40 0.34 0.33 0.68 0.50 0.51 0.58 0.52 0.70 0.59 2.86 1.73 0.73 3.07 1.67 0.71 1.11 1.63 1.25 1.04 1.18 0.88 Indolelactate 0.28 0.18 0.29 0.26 0.39 0.46 0.50 1.62 0.62 0.29 0.18 0.24 0.36 0.08 0.39 0.09 0.19 1.80 0.25 0.32 0.31 0.41 0.36 0.43 0.37 0.28 0.56 0.31 0.20 0.11 0.13 0.22 0.36 0.24 0.12 0.18 0.30 0.14 0.33 0.26 0.19 0.28 0.32 0.82 0.47 0.24 0.14 0.14 0.31 0.06 0.38 0.10 0.10 1.00 0.27 0.37 0.27 0.13 0.42 0.14 0.69 0.11 0.22 0.16 0.14 0.11 0.05 0.57 0.44 0.19 0.18 0.07 N,N',o-Tris-tryptophane 1.61 0.43 1.02 0.63 2.51 1.01 0.93 2.10 0.99 0.50 0.61 0.78 1.22 0.59 1.80 0.63 0.97 1.14 2.54 0.77 0.92 1.11 0.91 0.66 0.74 0.83 2.13 1.17 0.66 0.60 0.86 1.35 0.90 0.72 0.68 0.63 1.19 0.49 0.90 3.16 0.86 1.03 1.71 1.22 0.69 1.05 0.75 0.50 0.85 0.73 1.12 0.69 0.86 2.02 1.77 1.18 1.29 0.48 0.84 0.72 1.41 0.81 2.45 1.44 0.75 2.85 0.73 0.50 0.62 0.43 0.78 0.37 Tryptophan2 27.47 13.17 28.20 11.96 39.38 19.56 22.41 36.00 17.63 24.45 12.92 23.69 30.45 21.61 25.80 22.68 25.52 13.56 10.38 21.95 15.69 21.39 17.03 23.13 25.94 35.87 42.00 22.75 20.75 13.95 12.41 24.88 27.71 20.84 22.78 14.32 41.03 15.33 20.63 57.21 25.34 19.26 57.52 28.81 20.30 20.68 12.55 6.18 25.16 22.95 21.85 22.95 15.26 36.55 37.49 37.25 37.67 9.21 20.83 14.42 33.07 16.36 35.95 14.51 12.08 5.47 13.32 13.49 19.08 10.69 12.23 11.51 Linoleic acid 4.10 7.86 5.83 7.15 16.75 7.28 8.54 12.66 17.68 4.75 18.91 3.88 10.55 8.10 5.61 3.39 6.01 5.43 14.55 3.83 4.30 11.88 7.69 7.63 6.59 3.74 18.71 6.64 2.79 35.31 8.45 13.30 4.33 4.88 4.83 6.04 2.15 15.70 25.35 14.71 19.09 11.72 9.50 25.52 5.55 12.60 12.58 79.84 11.53 7.86 9.82 6.22 7.46 14.61 32.22 8.32 7.84 4.77 7.95 23.93 5.61 11.98 11.57 5.59 18.88 11.19 7.30 13.28 3.64 27.76 44.00 4.14 oleic acid 0.29 0.56 0.41 0.51 1.19 0.51 0.61 0.90 1.25 0.34 1.35 0.27 0.74 0.57 0.40 0.24 0.42 0.38 1.04 0.27 0.31 0.84 0.54 0.54 0.46 0.26 1.34 0.47 0.20 2.52 0.59 0.94 0.31 0.35 0.34 0.43 0.15 1.11 1.79 1.04 1.34 0.82 0.67 1.82 0.38 0.89 0.89 5.65 0.82 0.56 0.70 0.43 0.53 1.04 2.29 0.58 0.56 0.34 0.56 1.69 0.40 0.85 0.82 0.39 1.33 0.81 0.51 0.94 0.25 1.97 3.10 0.29 trans-9-Octadecenoic acid 4.94 18.67 7.75 21.72 29.01 10.47 20.52 23.13 40.47 11.23 45.51 3.45 19.37 28.44 7.34 5.60 11.62 12.75 38.72 5.59 10.00 20.41 12.95 11.53 13.81 3.53 35.00 13.34 5.92 67.54 13.56 18.12 11.50 11.78 12.34 16.11 3.31 36.89 41.37 25.35 32.09 12.33 18.13 38.63 7.61 31.12 22.30 54.30 24.32 25.74 17.59 17.06 21.45 41.65 41.32 19.46 21.77 9.38 12.60 18.86 11.49 18.97 13.77 12.50 35.52 21.44 11.30 24.36 6.22 54.63 31.71 13.51 11-cis-Octadecenoic acid 0.39 1.06 0.61 1.27 1.98 0.93 1.39 1.54 2.50 0.78 3.00 0.38 1.61 1.17 0.50 0.50 0.72 0.75 1.65 0.53 0.73 1.37 0.85 0.85 1.11 0.42 2.37 0.81 0.39 3.45 1.01 1.09 0.79 0.69 0.71 1.13 0.32 1.98 2.39 1.49 2.67 1.07 1.38 2.35 0.56 2.25 1.46 3.57 1.68 1.21 1.23 0.94 1.29 2.32 2.58 1.19 1.47 0.68 1.05 1.34 0.96 1.12 1.33 0.69 1.78 1.18 0.92 1.46 0.65 3.28 1.70 0.90 12-dioxatetracyclo tetradeca-2,4,6-triene 0.71 0.32 0.43 0.43 0.42 0.54 0.44 0.63 0.21 0.49 0.32 0.48 0.71 0.34 0.45 0.40 0.43 0.50 0.12 0.62 0.50 0.71 0.33 0.61 0.54 0.43 0.59 0.58 0.30 0.43 0.54 0.64 0.55 0.53 0.54 0.58 0.28 0.53 0.43 0.30 0.48 0.57 0.51 0.35 0.27 0.19 0.17 0.20 0.24 0.19 0.21 0.21 0.15 0.32 0.23 0.26 0.19 0.23 0.49 0.68 0.35 0.17 0.41 0.23 0.26 0.25 0.16 0.27 0.35 0.57 0.70 0.22 Octadecanoic acid 10.68 10.92 13.86 13.26 17.07 11.78 13.43 16.58 19.31 13.39 17.38 10.25 21.53 14.23 9.97 6.75 15.47 15.00 15.01 12.72 10.32 22.37 11.11 11.54 13.06 9.03 20.33 12.58 8.44 22.84 10.92 16.20 13.59 11.74 9.63 15.71 9.23 17.43 17.28 13.01 15.54 13.58 11.72 15.83 10.24 12.41 14.09 26.34 12.23 12.91 10.91 9.63 9.38 15.39 12.52 12.41 13.55 10.33 11.60 16.41 8.54 13.50 14.64 8.67 17.54 11.27 9.50 14.32 10.03 15.07 21.88 10.71 L-cystine 2 0.48 0.43 0.55 0.47 0.32 0.48 0.40 1.13 0.54 0.24 0.40 0.41 0.46 0.36 0.67 0.36 0.51 0.43 0.48 0.33 0.23 0.53 0.71 0.27 0.10 0.36 0.69 0.34 0.32 0.67 0.20 0.59 0.64 0.38 0.42 0.28 0.60 0.26 0.72 0.57 0.22 0.82 0.28 0.78 0.34 0.44 0.63 0.80 0.69 0.43 0.61 0.48 0.47 1.07 0.42 0.45 0.22 0.40 0.78 0.12 0.42 0.34 0.34 0.41 0.38 0.30 0.38 0.20 0.38 0.05 0.19 0.16 Bis(2-(Dimethylamino)ethyl) ether 0.12 0.06 0.11 0.08 0.13 0.31 0.08 0.59 0.42 0.01 0.40 0.09 0.38 0.03 0.10 0.09 0.07 0.05 0.08 0.10 0.10 0.59 0.22 0.10 0.16 0.12 1.68 0.10 0.11 0.65 0.36 0.09 0.09 0.06 0.14 0.09 0.08 0.13 0.15 0.18 0.25 0.18 0.14 0.11 0.77 0.90 0.71 0.49 0.60 0.08 0.36 0.05 0.07 0.36 0.12 0.22 0.23 0.13 0.19 0.34 0.19 0.28 1.25 0.24 0.30 1.45 0.16 0.12 0.13 0.12 0.32 0.05 L-cystine 0.92 1.73 3.01 1.68 0.84 1.54 1.49 3.87 1.35 2.95 1.46 2.25 1.57 1.73 1.74 2.04 2.50 0.72 0.59 2.23 0.95 2.71 2.73 2.85 0.73 2.50 1.48 1.70 1.30 2.79 0.48 2.54 6.14 1.77 1.80 1.72 3.88 2.46 4.09 1.43 1.49 2.96 1.06 4.33 1.69 1.38 1.82 2.49 3.64 2.05 1.71 2.72 1.38 3.45 1.33 1.82 0.79 1.58 4.07 0.77 3.02 1.30 1.00 1.15 1.43 0.23 1.36 3.33 3.58 0.77 1.36 1.91 phosphoenolpyruvic acid 0.20 0.09 0.19 0.07 0.31 0.14 0.15 0.29 0.23 0.21 0.11 0.21 0.43 0.09 0.17 0.07 0.14 0.13 0.08 0.18 0.09 0.42 0.18 0.27 0.18 0.19 0.28 0.19 0.11 0.15 0.21 0.15 0.18 0.10 0.16 0.16 0.26 0.25 0.18 0.12 0.46 0.24 0.33 0.17 0.15 0.14 0.17 0.14 0.25 0.12 0.16 0.12 0.06 0.20 0.12 0.21 0.17 0.17 0.37 0.22 0.20 0.28 0.18 0.20 0.21 0.12 0.12 0.14 0.19 0.19 0.31 0.09 Cyclononasiloxane2 1.21 0.42 0.95 0.35 1.54 0.56 0.96 1.18 0.95 1.13 0.44 0.90 1.93 0.47 0.70 0.36 0.84 1.41 0.39 0.76 0.50 1.85 0.73 1.15 0.75 0.79 1.22 0.80 0.46 0.64 0.94 0.88 0.83 0.44 0.69 0.83 1.31 1.17 0.87 0.67 2.11 1.25 1.67 0.89 0.66 0.57 0.64 0.56 0.91 0.55 0.67 0.56 0.35 0.87 0.51 0.86 0.70 0.70 1.56 1.03 0.89 1.13 0.76 0.84 0.87 0.49 0.52 0.64 0.85 0.83 1.38 0.53 2,4-Quinolinediamine 0.14 0.06 0.13 0.05 0.22 0.10 0.11 0.20 0.16 0.15 0.07 0.15 0.30 0.06 0.12 0.05 0.10 0.09 0.06 0.12 0.06 0.29 0.13 0.19 0.13 0.13 0.20 0.13 0.08 0.10 0.15 0.11 0.13 0.07 0.11 0.12 0.18 0.18 0.13 0.08 0.32 0.17 0.23 0.12 0.11 0.10 0.12 0.10 0.18 0.09 0.11 0.08 0.04 0.15 0.09 0.14 0.12 0.12 0.26 0.15 0.14 0.20 0.12 0.14 0.14 0.08 0.08 0.10 0.13 0.13 0.22 0.06 Ethylenediaminetetraacetic acid 0.09 0.08 0.07 0.04 0.02 0.03 0.07 0.08 0.08 0.03 0.05 0.08 0.07 0.05 0.03 0.02 0.06 0.05 0.01 0.03 0.03 0.08 0.08 0.12 0.06 0.06 0.23 0.06 0.06 0.03 0.01 0.03 0.07 0.04 0.06 0.09 0.28 0.06 0.18 0.09 0.09 0.12 0.09 0.23 0.24 0.08 0.08 0.04 0.22 0.07 0.16 0.10 0.05 0.18 0.11 0.06 0.10 0.06 0.06 0.04 0.01 0.10 0.02 0.05 0.05 0.03 0.03 0.12 0.07 0.08 0.11 0.09 Arachidonic acid 1.41 0.51 0.91 0.63 1.97 1.08 1.16 2.36 1.29 0.67 0.60 0.79 3.12 0.45 0.56 0.49 1.13 0.87 0.36 0.87 0.65 2.80 0.82 0.79 0.67 0.69 3.14 0.55 0.60 1.74 0.84 0.53 1.02 0.37 0.77 1.06 0.88 1.07 1.05 0.94 1.77 1.49 1.56 2.05 0.47 0.87 0.79 0.63 1.09 0.41 0.59 0.45 0.36 1.02 0.43 1.14 0.72 0.74 0.76 1.58 0.58 0.74 2.29 0.56 1.26 1.49 0.57 0.47 0.88 1.14 1.25 0.52 1H-Indole-2,3-dione 1.00 0.14 0.46 0.28 0.01 0.10 0.55 0.29 0.65 0.11 0.13 0.48 0.39 0.10 0.06 0.05 0.29 0.74 0.01 0.10 0.05 0.74 0.11 0.57 0.42 0.21 0.33 0.27 0.18 0.05 0.03 0.08 0.57 0.27 0.24 0.80 0.99 0.30 1.10 0.66 0.40 1.74 0.32 1.56 0.64 0.09 0.37 0.13 0.53 0.14 0.35 0.26 0.09 0.40 0.27 0.14 0.34 0.39 0.30 0.36 0.05 0.10 0.09 0.16 0.11 0.06 0.08 0.75 0.28 0.49 0.82 0.53 Ethylenediaminetetraacetic acid2 1.51 0.18 0.65 0.39 0.03 0.14 0.89 0.40 0.86 0.17 0.20 0.66 0.57 0.15 0.09 0.08 0.44 1.15 0.06 0.16 0.09 1.06 0.13 0.80 0.58 0.29 0.45 0.39 0.23 0.15 0.10 0.16 0.84 0.35 0.34 1.16 1.43 0.44 1.57 0.92 0.56 2.60 0.47 2.30 0.74 0.17 0.47 0.22 0.62 0.22 0.50 0.34 0.14 0.69 0.36 0.20 0.44 0.51 0.52 0.51 0.31 0.19 0.15 0.26 0.22 0.28 0.19 1.08 0.48 0.71 1.22 0.76 Hydroxyprogesterone 0.03 0.01 0.01 0.01 0.00 0.00 0.02 0.01 0.02 0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.02 0.00 0.02 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.03 0.01 0.03 0.02 0.01 0.05 0.01 0.04 0.02 0.00 0.01 0.00 0.02 0.00 0.01 0.01 0.00 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.01 0.01 0.02 0.01 Solasodine triacetate 0.59 0.33 0.50 0.38 0.88 0.14 0.53 0.82 1.34 0.46 0.37 0.43 0.68 0.75 0.54 0.36 0.61 0.36 0.46 0.97 0.34 0.59 0.49 0.35 0.46 0.53 1.35 0.51 0.28 0.49 0.62 0.41 0.42 0.28 0.38 0.45 0.52 0.35 0.66 0.46 0.54 0.64 0.65 0.38 0.40 0.48 0.48 0.41 0.52 0.62 0.49 0.37 0.28 0.48 0.55 0.58 0.26 0.29 0.53 0.36 0.40 0.45 0.56 0.38 0.48 0.26 0.37 0.15 0.29 0.50 0.44 0.20 Solasodine triacetate2 0.59 0.33 0.50 0.38 0.88 0.14 0.53 0.82 1.34 0.46 0.37 0.43 0.68 0.75 0.54 0.36 0.61 0.36 0.46 0.97 0.34 0.59 0.49 0.35 0.46 0.53 1.35 0.51 0.28 0.49 0.62 0.41 0.42 0.28 0.38 0.45 0.52 0.35 0.66 0.46 0.54 0.64 0.65 0.38 0.40 0.48 0.48 0.41 0.52 0.62 0.49 0.37 0.28 0.48 0.55 0.59 0.26 0.29 0.53 0.36 0.40 0.45 0.56 0.38 0.48 0.26 0.37 0.15 0.29 0.50 0.44 0.20 Carbonic acid 0.06 0.05 0.09 0.06 0.11 0.25 0.04 0.42 0.38 0.01 0.28 0.08 0.21 0.03 0.12 0.07 0.05 0.03 0.07 0.09 0.07 0.46 0.20 0.08 0.15 0.09 1.36 0.09 0.08 0.53 0.32 0.08 0.06 0.06 0.09 0.06 0.04 0.10 0.14 0.16 0.17 0.14 0.08 0.07 0.60 0.70 0.60 0.40 0.41 0.07 0.33 0.04 0.06 0.29 0.12 0.15 0.17 0.09 0.18 0.25 0.16 0.22 0.96 0.21 0.21 1.03 0.14 0.10 0.07 0.09 0.28 0.03 Ethanamine 0.03 0.02 0.05 0.02 0.05 0.09 0.02 0.20 0.18 0.00 0.12 0.04 0.13 0.01 0.05 0.03 0.03 0.02 0.02 0.05 0.03 0.22 0.10 0.03 0.06 0.05 0.72 0.04 0.05 0.21 0.07 0.03 0.04 0.02 0.04 0.03 0.03 0.04 0.05 0.07 0.05 0.04 0.03 0.03 0.26 0.28 0.26 0.12 0.23 0.03 0.10 0.02 0.01 0.12 0.04 0.07 0.07 0.04 0.07 0.07 0.04 0.11 0.31 0.07 0.10 0.37 0.03 0.03 0.04 0.04 0.08 0.01 carboxylic acid 0.45 0.50 0.01 0.19 0.76 0.68 0.46 1.34 0.46 0.01 0.56 0.42 0.53 0.66 0.28 0.01 1.30 0.02 0.19 0.34 0.34 0.21 0.97 0.50 0.43 0.57 1.71 0.56 0.01 0.01 0.38 0.33 0.01 0.47 0.01 1.11 0.05 0.02 0.41 0.02 0.04 0.01 0.12 0.04 0.01 0.01 0.01 0.05 0.95 0.00 0.02 0.01 0.01 0.06 0.44 0.01 0.01 0.01 0.75 0.04 0.02 0.01 0.02 0.02 0.01 0.01 0.01 0.01 0.02 0.01 0.01 0.18 Phthalic acid2 0.06 0.03 0.07 0.05 0.04 0.03 0.12 0.25 0.15 0.05 0.03 0.10 0.16 0.04 0.02 0.02 0.05 0.05 0.07 0.05 0.05 0.06 0.03 0.06 0.03 0.09 0.26 0.05 0.02 0.03 0.03 0.03 0.07 0.06 0.08 0.09 0.07 0.09 0.07 0.15 0.06 0.05 0.19 0.18 0.11 0.04 0.04 0.17 0.16 0.08 0.16 0.05 0.03 0.36 0.12 0.04 0.04 0.03 0.08 0.16 0.03 0.08 0.05 0.03 0.09 0.02 0.03 0.03 0.09 0.13 0.26 0.06 Docosahexaenoic acid 0.26 0.19 0.35 0.29 0.44 0.27 0.65 1.20 0.92 0.29 0.52 0.42 1.20 0.32 0.24 0.33 0.76 0.33 0.18 0.45 0.33 1.07 0.49 0.57 0.30 0.62 0.91 0.24 0.21 0.50 0.21 0.50 0.30 0.30 0.20 0.76 0.13 0.28 0.58 0.35 0.30 0.34 0.66 0.92 0.35 0.55 0.54 0.35 0.60 0.27 0.26 0.39 0.14 0.32 0.24 0.45 0.30 0.30 0.55 0.41 0.20 0.46 0.55 0.18 0.44 0.74 0.14 0.39 0.27 0.57 0.38 0.29 Silane2 0.25 0.12 0.16 0.24 0.17 0.24 1.04 0.32 0.68 0.13 3.17 0.14 0.51 0.10 0.12 0.30 0.15 0.16 1.13 0.14 0.13 0.31 0.13 0.18 0.14 0.13 0.41 0.14 0.13 4.40 0.18 0.19 0.16 0.09 0.24 0.19 0.20 0.32 0.30 0.61 0.51 0.29 0.38 1.12 0.47 0.21 0.31 1.10 2.07 0.13 0.27 0.57 0.11 0.48 1.89 0.17 0.21 0.15 0.21 0.58 0.19 0.17 0.54 0.18 0.80 0.34 0.14 0.35 0.17 0.23 0.55 0.34 Tocopherol 1.27 1.21 1.61 1.87 1.07 1.98 1.90 4.15 2.66 2.51 1.71 1.80 2.70 1.39 1.93 1.21 2.14 1.88 1.37 2.07 1.17 3.49 3.38 1.39 1.52 1.55 4.94 1.49 1.27 5.09 4.06 1.38 1.39 1.15 1.59 2.13 1.15 2.06 1.45 1.78 1.61 1.76 1.84 1.97 2.39 2.83 5.28 1.74 2.22 1.54 2.13 0.90 1.67 3.06 1.49 1.92 2.33 1.87 2.77 1.49 1.40 1.95 3.49 1.91 2.11 2.73 1.80 1.65 2.22 1.82 1.86 1.00 Cholesterol 22.75 24.73 31.99 29.89 22.36 28.21 23.54 41.98 38.88 29.81 24.77 26.69 35.39 22.60 29.95 26.17 29.13 19.74 23.49 25.00 20.46 57.05 32.20 17.12 28.37 23.16 43.28 21.19 26.88 46.29 46.29 18.97 18.16 24.42 30.24 26.18 23.73 27.73 25.37 24.78 21.59 24.78 28.10 26.82 33.52 43.29 37.24 38.03 40.62 26.19 41.55 21.10 32.98 39.31 31.11 28.32 34.13 42.86 35.53 27.46 32.40 31.50 33.44 34.00 37.94 33.78 36.52 31.30 34.49 29.43 44.27 22.19 Phosphoric acid 1.74 2.08 1.55 1.95 2.07 2.71 1.37 2.46 2.62 2.10 2.56 1.92 0.99 2.45 1.74 3.24 1.44 1.42 2.16 2.17 2.24 2.32 1.98 2.12 2.85 1.78 3.37 2.39 1.79 2.54 2.75 1.56 2.16 1.96 1.98 1.93 2.02 2.66 2.02 1.60 2.21 1.52 1.50 1.24 2.50 5.11 3.37 2.92 3.05 2.48 2.35 2.65 2.19 1.74 1.58 2.89 2.37 1.92 1.84 1.49 1.60 2.43 2.65 3.03 2.40 2.68 1.86 2.13 1.95 1.76 2.52 2.54 Phosphoric acid2 1.40 1.42 1.28 1.52 1.55 1.71 1.05 1.78 1.96 1.56 1.75 1.44 0.77 1.91 1.29 2.40 1.14 1.11 1.84 1.72 1.74 1.80 1.56 1.69 2.12 1.40 2.24 1.81 1.37 1.83 1.95 1.23 1.69 1.51 1.57 1.54 1.62 2.07 1.61 1.23 1.78 1.22 1.23 1.00 1.82 3.31 2.22 2.01 1.91 1.82 1.71 1.99 1.49 1.34 1.24 2.08 1.78 1.59 1.49 1.19 1.25 1.94 1.78 2.14 1.76 1.96 1.49 1.77 1.59 1.38 2.02 2.08 Propenoic acid 11.44 14.07 16.80 15.14 11.40 19.79 10.59 33.57 14.21 18.40 12.33 14.69 20.75 12.03 17.35 13.33 15.54 10.34 12.01 9.17 11.14 30.86 13.37 11.68 13.61 12.58 60.80 13.74 10.10 24.04 29.23 9.00 8.12 12.43 16.39 13.46 10.30 16.80 21.92 16.31 15.46 19.83 17.71 24.56 16.88 48.16 18.52 33.04 24.42 11.60 21.21 7.61 17.40 19.62 15.48 12.74 16.74 14.13 11.10 15.47 24.33 13.12 24.81 19.38 17.44 17.47 17.56 12.79 12.86 13.51 19.84 10.70 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Cyclotetrasiloxane Tris(trimethylsilyl)borate 1,2-Bis(trimethylsiloxy)ethane N-Ethyl-2-phenethylamine Silane 3-methyl-2-oxobutanoic acid 2,3-BUTANEDIOL 1 Silicic acid N-Trimethylsilylmethoxyamine Phosphonic acid 2-aminobutyric acid 2-hydroxypyridine Tetrasiloxane 2-Propanol pyruvic acid Silane1 Tetrasiloxane2 3,7-Dioxa-2,8-disilanonane Decane Lactate1 Lactate2 3,6-Dioxa-2,7-disilaoctane 4-Butyl-indan-5-ol Gly-Gly Hexanoic acid Glycolate valine 1 alanine1 3-methyl-2-oxobutanoic acid2 Hydroxylamine Acetoacetate 1-Propanol Glycine 2-hydroxybutyric acid oxalic acid oxalic acid 2 2-Methyl-6-propylpiperidine 3,6-Dioxa-2,7-disilaoctane2 1H-Indole Dipropylacetic acid Leucine Hyb(3-Hydroxybutyric acid) 2-Hydroxy-3-methylbutanoic acid Pentasiloxane d-2-Aminobutyric acid proline 1 mono-Methyl phosphate isoleucine 1 OMV(3-Methyl-2-Oxovaleric acid) etrahydroisoquinoline 1-propan-2-one 2-Keto-3-methylvaleric acid mo-tms pk2 1,8-Phenazinediol 5,10-dioxide HMB(3-Hydroxyisovaleric acid) 2-ketoisocaproic acid 2 valine 2-Pyrrolidinecarboxylic acid Pentasiloxane2 Sarcosine Carbamic acid Urea 2 Serine ETA(Ethanolamine) Norleucine Silanol Phospate Glycerol Acetaldehyde oxime isoleucine1 Proline Glycine 2 Succinate 2-Ketoisovaleric acid oxime deriv. Dihydroepistephamiersine Propanoic acid 2,3-Dihydroxybutanoic acid 1,2-Bis)-ethane Serine2 Threonine 2 asp-glu 4 Methionine 1 Tris(hydroxymethyl)aminomethane 5-hydroxy-L-tryptophan 2 aspartic acid 1 Carprofen 3-Tripropylsilyloxy-1-phenyl-1-propene 2-aminoethanethiol 2 N-N-cyclohexylsulfamate Cadaverine N,N-bis ethanamine Tetrahydrofuran Phosmet Glyoxylic oxime acid threo-3-hydroxy-L-aspartate trans-4-hydroxy-L-proline 1 undecane Malate 4-hydroxybenzaldehyde 2 Valine2 1H-Indole-3-ethanamine Threitol pyroglutamic acid aspartic acid 2 Hyp(trans-4-hydroxy-L-proline) iminodiacetic acid2 Glutamic acid 1 Phenylalanine 1 2,3,4-Trihydroxybutyric acid dehydroascorbic acid 1 cysteine 2,3,4-Trihydroxybutyric acid2 Benzoate Pentanedioic acid 2,3-Pyridinedicarboxylic acid 2-Aminocaprylic acid hypotaurine 5-Aminolevulinic acid L-glutamic acid 2 Phenylalanine 2-Fluorobenzylamine Dodecanoic acid pyrophosphate Asparagine 2 1H-Pyrazol-5-amine Threitol2 Xylitol2 α-Methyl-L-tyrosine Ornithine n-Tridecanoic acid L-glutamine 3 N-(6-Quinolinyl)phthalimide D-Ribofuranose Cyclononasiloxane hypoxanthine Ornithine2 citrate isocitrate AG(1,5-Anhydroglucitol) D-Pinitol D-Fructose tyrosine 1 tagatose tagatose2 GAL(D-Galactose) D-Glucopyranose L-Altrose L-Altrose 2 Galactose Glucose1 Glucose2 N-acetyl-D-mannosamine 2 Galactose2 talose 2 Glucose3 Lysine 2 Mannitol Cyclodecasiloxane Tyrosine Phthalic acid isopropyl beta-D-1-thiogalactopyranoside Heptanamide Proline2 isopropyl beta-D-1-thiogalactopyranoside2 Mannose beta-D-Galactofuranose gluconate Guanine cis-9-Hexadecenoic acid lactobionic acid 3 Hexadecanoic acid 2,4'-Bis diphenylmethane IPA(Indole-3-propanoic acid) Tetracosamethyl-cyclododecasiloxane Myo-Inositol Urate N-(2-Acetamido)iminodiacetic acid 6-Chrysenamine Indolelactate N,N',o-Tris-tryptophane Tryptophan2 Linoleic acid oleic acid trans-9-Octadecenoic acid 11-cis-Octadecenoic acid 12-dioxatetracyclo tetradeca-2,4,6-triene Octadecanoic acid L-cystine 2 Bis(2-(Dimethylamino)ethyl) ether L-cystine phosphoenolpyruvic acid Cyclononasiloxane2 2,4-Quinolinediamine Ethylenediaminetetraacetic acid Arachidonic acid 1H-Indole-2,3-dione Ethylenediaminetetraacetic acid2 Hydroxyprogesterone Solasodine triacetate Solasodine triacetate2 Carbonic acid Ethanamine carboxylic acid Phthalic acid2 Docosahexaenoic acid Silane2 Tocopherol Cholesterol Phosphoric acid Phosphoric acid2 Propenoic acid METABOLITES_END #END