#METABOLOMICS WORKBENCH DATATRACK_ID:1580 STUDY_ID:ST001190 ANALYSIS_ID:AN001982 PROJECT_ID:PR000802 VERSION 1.00 CREATED_ON June 10, 2019, 12:55 pm #PROJECT PR:PROJECT_TITLE Sepsis-related metabolic changes in ileum, jejunum, skeletal muscle, liver and PR:PROJECT_TITLE lung PR:PROJECT_TYPE GC-MS Non-targeted analysis PR:PROJECT_SUMMARY Identification of metabolic changes in ileum, jejunum, skeletal muscle, liver, PR:PROJECT_SUMMARY and lung after 18 hours of continuous IV Pseudomonas auriginosa induced sepsis. PR:INSTITUTE Indiana University School of Medicine PR:DEPARTMENT Indiana Center for Musculoskeletal Health / Dept. of Pathology & Laboratory PR:DEPARTMENT Medicine PR:LABORATORY Multiple Centers PR:LAST_NAME Willis PR:FIRST_NAME Monte PR:ADDRESS NA PR:EMAIL monte_willis@outlook.com PR:PHONE (984) 999-5431 PR:FUNDING_SOURCE NIH #STUDY ST:STUDY_TITLE Sepsis-related metabolic changes in ileum, jejunum, skeletal muscle, liver and ST:STUDY_TITLE lung ST:STUDY_SUMMARY Rationale: Sepsis is a multi-organ disease affecting the ileum and jejunum ST:STUDY_SUMMARY (small intestine),liver, "skeletal muscle, and lung clinically. Recently, ST:STUDY_SUMMARY specific alterations in circulating metabolites have been found in patients with ST:STUDY_SUMMARY sepsis which are thought to contribute to the pathogenesis of disease. The ST:STUDY_SUMMARY specific metabolic "changes in the ileum, jejunum, liver, skeletal muscle, and ST:STUDY_SUMMARY lung have not previously been investigated." Methods: Live Pseudomonas ST:STUDY_SUMMARY aeruginosa isolated from a patient was given via IV catheter to pigs " to induce ST:STUDY_SUMMARY severe sepsis. Eighteen hours later, ileum, jejunum, medial gastrocnemius ST:STUDY_SUMMARY skeletal muscle, liver, " and lung were harvested and flash frozen. Tissues were ST:STUDY_SUMMARY subsequently processed for non-targeted metabolomics analysis using gas ST:STUDY_SUMMARY chromatography/mass spectrometry. "Results: After 18 hours of sepsis, the ileum ST:STUDY_SUMMARY and the liver demonstrated significant changes in " "metabolites involved in ST:STUDY_SUMMARY linoleic acid metabolism, the ileum and lung had significant changes in " ST:STUDY_SUMMARY "valine/leucine/isoleucine metabolism, the jejunum, skeletal muscle, and liver ST:STUDY_SUMMARY had significant changes in " "arginine/ proline metabolism, and the skeletal ST:STUDY_SUMMARY muscle and lung had significant changes in aminoacyl-tRNA " biosynthesis by ST:STUDY_SUMMARY pathway analysis. Pathway analysis also identified changes in metabolic pathways ST:STUDY_SUMMARY unique for "different tissues, including changes in the citric acid cycle ST:STUDY_SUMMARY (jejunum), beta-alanine metabolism (skeletal muscle), and purine metabolism ST:STUDY_SUMMARY (liver)." Conclusion: These findings demonstrate both overlapping metabolic ST:STUDY_SUMMARY pathways affected in different tissues and those that are unique to others and ST:STUDY_SUMMARY provide insight into the metabolic changes in sepsis leading to organ ST:STUDY_SUMMARY dysfunction. This may allow therapeutic interventions that focus on multiple ST:STUDY_SUMMARY tissues or single tissues once the relationship of the altered ST:STUDY_SUMMARY metabolites/metabolism to the underlying pathogenesis of sepsis is determined. ST:INSTITUTE Indiana University School of Medicine ST:DEPARTMENT Indiana Center for Musculoskeletal Health / Dept. of Pathology & Laboratory ST:DEPARTMENT Medicine ST:LABORATORY Multiple Centers ST:LAST_NAME Willis ST:FIRST_NAME Monte ST:ADDRESS NA ST:EMAIL monte_willis@outlook.com ST:PHONE (984) 999-5431 #SUBJECT SU:SUBJECT_TYPE Animal SU:SUBJECT_SPECIES Sus scrofa SU:TAXONOMY_ID 9825 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - I-1 Tissue:Ileum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - I-2 Tissue:Ileum | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - I-3 Tissue:Ileum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - I-4 Tissue:Ileum | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - I-5 Tissue:Ileum | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - I-6 Tissue:Ileum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - I-7 Tissue:Ileum | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - I-8 Tissue:Ileum | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - I-9 Tissue:Ileum | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - I-10 Tissue:Ileum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - I-11 Tissue:Ileum | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - I-12 Tissue:Ileum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - I-13 Tissue:Ileum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - I-14 Tissue:Ileum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - I-15 Tissue:Ileum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - I-16 Tissue:Ileum | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - I-17 Tissue:Ileum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - I-18 Tissue:Ileum | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - I-19 Tissue:Ileum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - I-20 Tissue:Ileum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - I-21 Tissue:Ileum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - I-22 Tissue:Ileum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - J-67 Tissue:Jejunum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - J-68 Tissue:Jejunum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - J-69 Tissue:Jejunum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - J-70 Tissue:Jejunum | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - J-71 Tissue:Jejunum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - J-72 Tissue:Jejunum | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - J-73 Tissue:Jejunum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - J-74 Tissue:Jejunum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - J-75 Tissue:Jejunum | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - J-76 Tissue:Jejunum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - J-77 Tissue:Jejunum | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - J-78 Tissue:Jejunum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - J-79 Tissue:Jejunum | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - J-80 Tissue:Jejunum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - J-81 Tissue:Jejunum | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - J-82 Tissue:Jejunum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - J-83 Tissue:Jejunum | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - J-84 Tissue:Jejunum | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - J-85 Tissue:Jejunum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - J-86 Tissue:Jejunum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - J-87 Tissue:Jejunum | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - J-88 Tissue:Jejunum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - Li-23 Tissue:Liver | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - Li-24 Tissue:Liver | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - Li-25 Tissue:Liver | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - Li-26 Tissue:Liver | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - Li-27 Tissue:Liver | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - Li-28 Tissue:Liver | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - Li-29 Tissue:Liver | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - Li-30 Tissue:Liver | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - Li-31 Tissue:Liver | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - Li-32 Tissue:Liver | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - Li-33 Tissue:Liver | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - Li-34 Tissue:Liver | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - Li-35 Tissue:Liver | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - Li-36 Tissue:Liver | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - Li-37 Tissue:Liver | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - Li-38 Tissue:Liver | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - Li-39 Tissue:Liver | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - Li-40 Tissue:Liver | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - Li-41 Tissue:Liver | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - Li-42 Tissue:Liver | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - Li-43 Tissue:Liver | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - Li-44 Tissue:Liver | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - Lu-89 Tissue:Lung | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - Lu-90 Tissue:Lung | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - Lu-91 Tissue:Lung | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - Lu-92 Tissue:Lung | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - Lu-93 Tissue:Lung | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - Lu-94 Tissue:Lung | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - Lu-95-rerun2 Tissue:Lung | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - Lu-96 Tissue:Lung | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - Lu-97 Tissue:Lung | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - Lu-98 Tissue:Lung | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - Lu-99 Tissue:Lung | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - Lu-101 Tissue:Lung | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - Lu-102 Tissue:Lung | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - Lu-103 Tissue:Lung | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - Lu-104 Tissue:Lung | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - Lu-105 Tissue:Lung | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - Lu-106 Tissue:Lung | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - Lu-107 Tissue:Lung | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - Lu-108 Tissue:Lung | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - Lu-109 Tissue:Lung | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - Lu-110 Tissue:Lung | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - Lu-Ghost Tissue:Lung | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - M-45 Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - M-46 Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - M-47 Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - M-48 Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - M-49 Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - M-50 Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - M-51 Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - M-52 Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - M-53 Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - M-54 Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - M-55 Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - M-56 Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - M-57 Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - M-58 Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - M-59 Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - M-60 Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - M-61 Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - M-62 Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - M-63 Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - M-64 Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion SUBJECT_SAMPLE_FACTORS - M-65 Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Saline infusion SUBJECT_SAMPLE_FACTORS - M-66 Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion #COLLECTION CO:COLLECTION_SUMMARY Tissue was harvested and flash frozen in a liquid nitrogen cooled CO:SAMPLE_TYPE Ileum;Lung;Liver;Jejunum;Skeletal muscle #TREATMENT TR:TREATMENT_SUMMARY Fraction of cardiac tissue weighed (~25 mg wet weight), then the finely cut up TR:TREATMENT_SUMMARY tissue quickly added to fresh pre-made buffer (50 % acetyl-nitrile, 50 % water, TR:TREATMENT_SUMMARY 0.3% formic acid) at a standard concentration of 25 mg/475 microlieters (mcl) TR:TREATMENT_SUMMARY buffer then fully homogenized on ice for 20 seconds and placed on dry ice/stored TR:TREATMENT_SUMMARY at -80C #SAMPLEPREP SP:SAMPLEPREP_SUMMARY The samples were crash deprotonized by methanol precipitation and spiked with SP:SAMPLEPREP_SUMMARY D27-deuterated myristic acid (D27-C14:0) as an internal standard for SP:SAMPLEPREP_SUMMARY retention-time locking and dried. The trimethylsilyl-D27-C14:0 standard SP:SAMPLEPREP_SUMMARY retention time (RT) was set at 16.727 min. Reactive carbonyls were stabilized at SP:SAMPLEPREP_SUMMARY 50C with methoxyamine hydrochloride in dry pyridine. Metabolites were made SP:SAMPLEPREP_SUMMARY volatile with TMS groups using N-methyl-N-(trimethylsilyl) trifluoroacetamide or SP:SAMPLEPREP_SUMMARY MSTFA with catalytic trimethylchlorosilane at 50C. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY GC/MS methods follow previous studies using a 6890 N GC connected to a 5975 CH:CHROMATOGRAPHY_SUMMARY Inert single quadrupole MS (Agilent Technologies, Santa Clara, CA) (Bonikos et CH:CHROMATOGRAPHY_SUMMARY al. 1975; Fiehn 2008; Kind et al. 2009). The two wall-coated, open-tubular GC CH:CHROMATOGRAPHY_SUMMARY columns connected in series are both from J&W/Agilent (part 122-5512), DB5-MS, CH:CHROMATOGRAPHY_SUMMARY 15 meters in length, 0.25 mm in diameter, with an 0.25-l m luminal film. CH:CHROMATOGRAPHY_SUMMARY Positive ions generated with conventional electron-ionization at 70 eV are CH:CHROMATOGRAPHY_SUMMARY scanned broadly from 600 to 50 m/z in the detector throughout the 45 min cycle CH:CHROMATOGRAPHY_SUMMARY time. CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 6890 N GC CH:COLUMN_NAME Agilent DB-5ms (15m x 0.25 mm x 0.25 µm) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 5975 MS:INSTRUMENT_TYPE Single quadrupole MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:MS_COMMENTS NA #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak values (Log transformed) MS_METABOLITE_DATA_START Samples I-1 I-2 I-3 I-4 I-5 I-6 I-7 I-8 I-9 I-10 I-11 I-12 I-13 I-14 I-15 I-16 I-17 I-18 I-19 I-20 I-21 I-22 Li-23 Li-24 Li-25 Li-26 Li-27 Li-28 Li-29 Li-30 Li-31 Li-32 Li-33 Li-34 Li-35 Li-36 Li-37 Li-38 Li-39 Li-40 Li-41 Li-42 Li-43 Li-44 M-45 M-46 M-47 M-48 M-49 M-50 M-51 M-52 M-53 M-54 M-55 M-56 M-57 M-58 M-59 M-60 M-61 M-62 M-63 M-64 M-65 M-66 J-67 J-68 J-69 J-70 J-71 J-72 J-73 J-74 J-75 J-76 J-77 J-78 J-79 J-80 J-81 J-82 J-83 J-84 J-85 J-86 J-87 J-88 Lu-89 Lu-90 Lu-91 Lu-92 Lu-93 Lu-94 Lu-96 Lu-97 Lu-98 Lu-99 Lu-101 Lu-102 Lu-103 Lu-104 Lu-105 Lu-106 Lu-107 Lu-108 Lu-109 Lu-110 Factors Tissue:Ileum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Ileum | Challenge:Vascular catherization/Saline infusion Tissue:Ileum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Ileum | Challenge:Vascular catherization/Saline infusion Tissue:Ileum | Challenge:Vascular catherization/Saline infusion Tissue:Ileum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Ileum | Challenge:Vascular catherization/Saline infusion Tissue:Ileum | Challenge:Vascular catherization/Saline infusion Tissue:Ileum | Challenge:Vascular catherization/Saline infusion Tissue:Ileum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Ileum | Challenge:Vascular catherization/Saline infusion Tissue:Ileum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Ileum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Ileum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Ileum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Ileum | Challenge:Vascular catherization/Saline infusion Tissue:Ileum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Ileum | Challenge:Vascular catherization/Saline infusion Tissue:Ileum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Ileum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Ileum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Ileum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Liver | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Liver | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Liver | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Liver | Challenge:Vascular catherization/Saline infusion Tissue:Liver | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Liver | Challenge:Vascular catherization/Saline infusion Tissue:Liver | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Liver | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Liver | Challenge:Vascular catherization/Saline infusion Tissue:Liver | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Liver | Challenge:Vascular catherization/Saline infusion Tissue:Liver | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Liver | Challenge:Vascular catherization/Saline infusion Tissue:Liver | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Liver | Challenge:Vascular catherization/Saline infusion Tissue:Liver | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Liver | Challenge:Vascular catherization/Saline infusion Tissue:Liver | Challenge:Vascular catherization/Saline infusion Tissue:Liver | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Liver | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Liver | Challenge:Vascular catherization/Saline infusion Tissue:Liver | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Saline infusion Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Saline infusion Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Saline infusion Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Saline infusion Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Saline infusion Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Saline infusion Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Saline infusion Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Saline infusion Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Saline infusion Tissue:Skeletal Muscle (Gastrocnemius) | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Jejunum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Jejunum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Jejunum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Jejunum | Challenge:Vascular catherization/Saline infusion Tissue:Jejunum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Jejunum | Challenge:Vascular catherization/Saline infusion Tissue:Jejunum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Jejunum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Jejunum | Challenge:Vascular catherization/Saline infusion Tissue:Jejunum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Jejunum | Challenge:Vascular catherization/Saline infusion Tissue:Jejunum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Jejunum | Challenge:Vascular catherization/Saline infusion Tissue:Jejunum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Jejunum | Challenge:Vascular catherization/Saline infusion Tissue:Jejunum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Jejunum | Challenge:Vascular catherization/Saline infusion Tissue:Jejunum | Challenge:Vascular catherization/Saline infusion Tissue:Jejunum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Jejunum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Jejunum | Challenge:Vascular catherization/Saline infusion Tissue:Jejunum | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Lung | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Lung | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Lung | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Lung | Challenge:Vascular catherization/Saline infusion Tissue:Lung | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Lung | Challenge:Vascular catherization/Saline infusion Tissue:Lung | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Lung | Challenge:Vascular catherization/Saline infusion Tissue:Lung | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Lung | Challenge:Vascular catherization/Saline infusion Tissue:Lung | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Lung | Challenge:Vascular catherization/Saline infusion Tissue:Lung | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Lung | Challenge:Vascular catherization/Saline infusion Tissue:Lung | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Lung | Challenge:Vascular catherization/Saline infusion Tissue:Lung | Challenge:Vascular catherization/Saline infusion Tissue:Lung | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Lung | Challenge:Vascular catherization/Pseudomonas aeruginosa infusion Tissue:Lung | Challenge:Vascular catherization/Saline infusion 2-Deoxyribose-5-phosphate 16.97 17.31 17.73 16.80 16.45 N-Acetylglucosamine 21.32 20.82 18.53 21.01 19.39 21.16 20.39 20.24 18.56 20.29 18.56 21.11 19.63 1,2-Propanediol 26.55 25.32 23.94 24.32 23.67 24.12 24.90 22.65 25.67 22.80 22.94 23.64 22.95 24.50 22.64 23.37 25.35 25.47 23.68 25.29 22.51 1,3-Diaminopropane 15.22 15.80 18.06 16.51 16.83 17.47 16.59 16.23 1-Indanol 23.10 22.40 23.23 22.96 23.70 23.19 1-Monomyristin 17.44 18.66 18.09 17.81 17.82 17.24 18.88 16.45 17.96 17.17 17.38 17.08 17.33 17.56 17.48 17.06 17.78 16.93 17.36 17.79 16.40 16.47 1-Monoolein 16.62 19.62 18.60 18.16 18.04 18.59 19.45 17.79 16.28 17.90 18.12 17.56 17.18 17.60 18.05 19.01 18.29 18.64 18.22 1-Pyrroline-2-carboxylic acid 15.77 16.36 14.42 14.76 16.13 16.30 15.69 16.28 16.67 2-Aminoadipic acid 27.13 26.18 26.24 27.12 25.91 26.99 26.67 26.88 27.14 25.85 27.02 26.96 27.13 27.11 26.92 27.01 27.01 26.88 27.21 27.15 27.14 27.02 2-Deoxyglucose-6-phosphate 19.70 23.99 23.50 24.36 23.79 25.01 23.96 23.86 25.90 22.88 25.58 25.37 26.64 25.95 25.49 25.52 26.49 26.29 26.88 26.54 26.72 26.46 2-Hydroxybiphenyl 23.12 28.14 27.51 27.11 26.24 27.24 26.18 25.45 28.35 24.90 26.35 26.68 26.60 26.95 27.27 27.64 27.59 27.02 28.10 27.03 27.61 27.51 2-Hydroxybutyric acid 19.78 21.95 21.25 20.54 22.05 20.75 23.19 20.31 21.07 21.99 20.23 20.98 20.57 21.72 19.98 21.02 20.04 18.94 20.94 21.35 20.14 20.72 2-Hydroxyglutaric acid 17.27 18.84 18.50 17.51 18.63 17.78 17.12 17.74 18.62 2-Hydroxyisobutyric acid 16.99 15.60 15.04 2-Hydroxypyridine 22.12 22.48 22.43 22.16 22.44 23.03 21.97 22.01 22.38 22.07 22.33 22.29 22.41 22.73 22.97 22.98 22.17 22.47 22.23 22.33 22.21 22.23 3- or 4-Methylcatechol 17.31 17.03 16.91 17.57 16.77 17.02 16.48 17.23 17.10 16.85 17.49 17.59 3,4-Dihydroxymandelic acid 15.53 15.64 13.53 16.76 15.60 15.91 16.20 13.86 3-Aminoisobutyric acid 21.61 21.76 20.44 21.67 19.21 21.60 23.14 22.39 21.76 20.61 20.09 19.76 20.98 20.15 20.50 19.86 21.02 20.92 20.06 21.28 20.49 3-Phosphoglyceric acid 16.47 18.84 17.30 16.57 17.19 17.64 18.48 16.91 20.25 17.61 16.66 18.00 17.94 18.40 15.99 16.57 19.09 16.53 17.25 18.30 20.69 18.02 4-Hydroxypyridine 18.34 18.67 18.27 17.94 17.94 18.29 18.12 18.68 5,6-Dihydrouracil 17.01 16.12 16.94 17.63 17.39 16.37 5-alpha-Coprostanol or similar oxysterol 20.55 20.90 20.35 21.31 21.11 20.86 21.28 21.60 20.72 5-Aminovaleric acid_R1 18.52 20.77 19.22 18.92 20.87 5-Aminovaleric acid_R2 14.77 15.01 14.06 14.89 14.51 15.09 14.72 5'-Deoxy-5'-(methylthio) adenosine 17.88 17.68 16.50 18.66 16.95 17.44 17.78 16.17 18.73 16.64 19.12 15.11 17.35 17.81 16.84 16.78 18.51 17.79 17.48 5-holesten-3-beta-7-alpha-diol 18.53 17.57 17.47 16.71 17.81 17.82 16.98 17.30 16.43 17.40 17.46 17.72 18.43 6-Deoxyhexose 16.07 16.22 17.61 17.14 18.29 17.16 6-Hydroxynicotinic acid 18.24 16.54 16.17 17.23 16.56 18.20 15.56 17.53 15.52 17.18 16.28 15.93 17.13 17.44 17.39 17.24 17.36 17.66 6-Methyluracil 20.28 20.27 19.44 20.24 19.18 19.42 19.36 19.17 20.12 18.59 19.36 19.00 20.04 19.44 19.75 19.20 19.38 19.64 19.99 19.42 20.07 19.87 7H-Purine 14.92 15.00 14.96 17.49 15.30 Acetoacetic acid 15.90 17.13 18.16 16.83 17.19 Adenine 21.45 20.79 20.76 21.19 20.53 21.12 21.21 21.74 19.31 21.48 21.16 20.84 20.76 19.47 21.35 21.48 20.91 20.98 21.56 20.86 21.41 Adenosine_R1 15.55 15.24 16.27 15.70 18.19 15.57 16.16 16.28 14.32 16.10 19.74 16.11 Adenosine_R2 20.98 19.88 19.58 19.69 20.77 19.15 21.42 20.09 20.08 18.72 20.89 20.36 19.68 18.58 20.81 20.63 20.99 20.49 20.27 18.71 Adenosine-5'-monophosphate 22.84 23.07 21.85 23.48 23.34 22.69 22.46 23.11 22.94 20.56 22.62 22.51 22.31 23.31 22.84 22.88 23.34 22.92 23.26 23.09 23.32 23.05 Adenosine-5-monophosphate 22.26 23.75 23.85 23.93 23.98 23.23 22.59 23.80 23.96 23.57 23.56 24.08 24.52 24.56 23.61 24.08 24.15 23.33 24.75 24.64 24.15 24.18 Alanine 25.14 26.68 26.16 25.08 26.40 24.90 26.53 26.35 26.40 25.82 25.77 24.85 25.43 26.60 24.31 25.41 25.30 25.99 25.78 25.83 26.38 25.35 Alanyl-alanine 18.73 19.78 18.45 18.67 19.13 19.85 18.75 18.60 19.09 18.93 18.47 Aldopentoses 21.51 20.84 21.00 19.54 22.07 23.77 20.56 23.47 20.22 21.41 21.10 20.23 19.95 19.98 19.25 19.73 18.76 19.67 21.38 21.64 21.64 Allantoin_R1 17.44 18.01 18.20 17.11 19.74 18.47 18.49 17.67 18.41 17.94 18.20 18.15 18.12 20.20 18.48 18.09 18.48 18.56 17.80 18.09 18.70 17.78 Allantoin_R2 18.58 17.78 17.86 17.10 17.13 16.29 19.07 18.05 19.17 20.94 17.72 17.76 17.35 18.11 17.10 17.35 18.96 18.23 17.47 18.16 17.17 alpha-Monopalmitin 24.67 25.38 25.03 25.24 25.22 25.37 25.52 24.99 25.54 25.02 25.28 25.51 25.60 25.38 25.05 25.27 25.41 25.13 25.55 25.40 25.31 25.31 alpha-Monostearin 28.15 28.16 27.92 28.12 28.16 28.15 28.24 27.85 28.35 27.86 28.15 28.34 28.38 28.19 27.99 28.12 28.24 27.88 28.34 28.19 28.22 28.27 alpha-Tocopherol 16.32 14.38 15.50 Aminomalonic acid 18.72 18.89 18.22 18.27 20.07 18.44 18.50 18.65 18.29 18.78 18.97 18.49 18.25 19.20 18.76 18.37 18.34 19.21 18.29 18.80 Anserine 20.01 20.73 18.85 19.91 20.48 20.77 20.01 21.13 20.60 20.82 21.30 20.85 21.67 21.43 21.32 20.42 21.27 21.93 21.14 21.01 20.70 Arachidic acid/ 1-Heneicosanol 20.00 20.28 19.17 20.26 19.63 20.41 19.62 20.24 18.69 20.27 19.77 20.01 19.76 19.60 19.82 19.00 20.08 20.56 19.43 Arachidonic acid (also Eicosapentaenoic acid) 21.09 24.56 24.09 24.55 24.27 24.65 24.99 23.69 24.98 23.97 24.10 23.77 24.56 24.07 23.66 24.04 24.34 23.95 24.30 24.40 24.26 24.10 Arginine 15.72 14.64 15.08 15.17 16.21 16.33 16.65 16.93 16.75 16.40 16.64 17.09 16.29 17.66 16.78 17.26 16.48 16.21 Ascorbic acid 17.48 17.94 15.78 18.96 19.25 16.59 17.47 18.82 14.37 17.69 16.58 17.51 Aspartic acid 26.70 27.38 26.66 26.24 26.63 26.64 26.71 25.81 26.95 25.99 26.55 26.62 26.77 26.87 25.96 26.56 26.75 26.79 26.68 26.83 26.63 26.12 Benzoic acid 23.87 23.95 23.95 23.92 24.00 23.94 24.00 23.97 23.96 23.99 23.99 24.02 24.02 23.99 24.01 24.03 23.99 24.04 23.83 24.03 24.03 24.04 Benzyl alcohol 21.71 19.10 18.27 18.75 18.90 18.66 18.46 18.79 19.01 18.87 19.05 18.59 18.81 19.06 18.32 18.74 18.86 beta-Alanine 21.01 21.70 21.99 21.12 22.31 21.75 23.10 22.40 23.36 23.95 22.58 22.33 23.00 23.22 22.44 23.07 22.77 22.88 23.87 23.38 23.21 23.53 beta-Glycerolphosphate 18.80 21.02 20.21 20.26 19.09 20.72 20.73 18.33 21.10 20.26 19.15 20.55 19.45 19.11 19.92 20.41 19.98 20.25 19.74 20.25 19.43 beta-Hydroxybutyric acid 20.06 22.19 21.55 22.02 23.67 21.45 21.84 20.99 22.48 21.92 21.90 21.90 22.19 21.55 23.09 22.02 21.20 20.30 21.95 22.15 20.99 21.55 beta-Monopalmitin 18.57 19.73 19.36 19.37 19.23 19.38 20.39 18.94 20.25 19.01 19.42 19.89 19.82 19.42 19.22 19.42 19.32 19.09 19.45 19.62 19.19 19.61 beta-Monostearin 21.72 22.53 22.34 23.28 22.60 23.41 22.71 22.36 22.75 22.33 23.22 23.11 23.49 22.83 22.04 22.63 22.59 22.31 23.49 22.87 22.57 22.73 beta-Sitosterol 17.95 17.24 18.87 17.87 16.97 16.26 16.87 18.61 14.46 17.73 17.14 16.29 17.23 Campesterol 17.11 20.89 19.97 18.38 19.38 21.15 20.32 19.96 20.90 19.81 18.79 19.83 18.64 20.82 18.48 19.55 21.59 20.59 21.89 19.99 21.28 Carnosine 16.37 16.86 14.59 18.00 15.99 17.23 19.41 16.24 15.00 15.93 16.19 17.70 17.06 17.22 Cholesterol 29.62 29.98 29.68 29.79 29.76 29.66 29.69 29.48 30.05 29.71 29.74 29.53 29.85 29.76 29.44 29.71 29.73 29.65 29.80 29.81 29.75 29.63 Citric acid/isocitric acid 21.22 20.98 20.18 19.67 19.95 20.23 21.42 19.64 20.08 20.87 21.28 20.82 21.02 21.67 19.56 Creatinine 21.49 25.60 25.38 25.30 25.10 22.48 25.59 23.94 24.38 24.74 24.99 23.19 24.19 20.95 23.41 22.87 23.23 24.84 24.90 24.18 24.49 Cysteinesulfinic acid 21.25 19.96 19.84 18.45 20.77 20.96 18.94 21.84 20.35 21.73 20.23 20.53 19.44 20.50 19.57 19.68 20.46 20.11 19.29 21.36 19.97 Cystine_R1 15.66 18.32 15.61 15.28 14.39 14.61 Cystine_R2 16.91 16.43 17.14 17.34 17.12 17.09 17.03 15.54 16.74 15.17 Cytindine-5'-monophosphate 17.67 19.39 19.06 18.93 19.55 Decanoic acid 16.28 18.91 17.28 16.87 16.89 17.07 14.76 17.50 18.21 16.87 17.65 16.67 16.85 17.54 17.79 17.53 17.58 17.67 Dehydroalanine (possibly from cysteine) 18.28 19.70 18.93 18.98 18.78 18.76 17.83 19.97 19.07 18.81 18.48 19.35 18.88 18.15 19.06 18.84 19.15 19.05 18.96 18.68 Dehydroascorbic acid 24.95 25.92 25.22 25.56 25.89 24.97 25.07 24.11 25.51 24.81 24.31 24.98 24.34 24.92 24.05 25.21 24.52 24.50 25.46 25.26 24.87 25.32 Dihydroxyacetone phosphate_R1 20.09 19.64 20.25 20.07 20.26 19.97 Dihydroxyacetone phosphate_R2 19.77 20.30 20.04 19.75 19.45 19.10 20.30 19.70 20.22 19.71 19.80 19.82 19.47 20.18 Docosahexaenoic acid 20.67 20.43 20.82 20.24 20.66 20.95 19.44 20.97 20.36 20.18 18.94 19.90 19.96 19.37 19.68 20.09 19.44 20.00 20.13 19.66 19.78 Docosanoic acid 16.70 16.61 16.29 17.43 16.44 15.92 15.17 15.30 14.87 15.49 15.30 14.77 15.92 14.79 14.94 16.14 15.56 Dopamine/5-Hydroxylysine 15.18 14.20 15.02 14.48 15.93 14.60 13.63 15.99 Erythritol/Theitol 18.07 17.63 16.99 17.22 18.10 16.93 18.79 18.63 17.22 17.42 18.18 17.24 17.43 17.42 18.07 17.63 17.12 Ethanolamine 21.71 22.54 22.68 21.95 23.87 23.46 25.03 23.20 23.77 23.63 23.04 23.68 23.33 23.27 22.77 23.50 22.71 22.15 23.44 23.68 22.39 23.05 Flavonoid or short-chain cholesterol ester 14.44 14.83 15.27 15.23 15.01 Fructose or similar ketohexose_R1 19.11 16.66 15.50 17.16 16.15 16.93 18.07 17.76 15.25 17.54 17.17 15.72 16.61 17.05 16.33 17.09 16.26 Fructose or similar ketohexose_R2 15.58 17.80 16.05 14.54 15.40 15.84 16.96 16.26 21.42 16.73 16.61 14.89 17.13 15.51 15.72 19.60 19.02 14.54 17.30 20.54 15.85 Fructose or similar ketohexose_R3 15.21 15.91 15.93 16.17 14.85 15.30 15.94 16.70 25.18 15.92 17.01 18.26 15.56 16.82 15.11 16.34 15.72 16.09 Fructose-6-phosphate_R1 19.00 17.09 17.00 18.49 16.64 18.07 16.75 17.89 15.50 17.42 15.15 15.89 17.32 15.99 Fructose-6-phosphate_R2 18.67 22.14 20.09 20.44 20.28 19.62 19.51 17.03 22.06 19.38 20.07 19.04 19.19 20.29 18.12 19.47 20.27 20.62 19.60 19.16 20.74 Fructose-6-phosphate_R3 18.78 17.52 17.02 17.82 Fumaric acid 19.12 21.64 20.08 20.34 20.57 19.66 20.31 20.42 21.56 20.75 20.82 20.52 21.33 21.97 19.21 21.16 21.28 21.09 20.96 21.60 21.48 20.63 gamma-Aminobutyric acid 20.65 21.55 21.70 19.62 21.77 21.28 21.78 22.89 19.16 21.76 20.36 18.74 20.49 21.90 22.42 19.19 22.63 20.83 23.01 18.56 21.62 gamma-Hydroxybutyric acid 15.60 15.25 17.73 16.14 gamma-Linolenic acid 25.39 24.45 25.05 24.92 25.35 Gentisic acid 25.00 23.21 20.89 22.89 21.67 24.89 22.18 20.10 24.00 22.34 22.02 20.27 19.86 21.53 21.11 23.07 26.38 23.62 20.89 24.90 20.11 Gluconic acid or similar sugar acid 24.97 24.26 24.29 24.83 24.32 24.00 23.21 24.08 22.63 23.58 23.28 24.10 23.12 22.77 23.39 24.22 23.45 23.98 23.57 24.03 24.49 Glucose and other aldohexoses 23.71 27.85 25.50 26.50 24.61 26.29 24.44 25.73 28.36 25.25 27.06 25.62 26.83 27.94 26.28 26.79 28.90 28.46 26.44 28.30 28.86 25.36 Glucose-6-phosphate or similar_R1 19.19 17.64 18.08 19.52 17.18 16.82 15.27 Glucose-6-phosphate or similar_R2 18.25 21.10 22.71 21.32 22.82 20.67 22.85 Glucose-6-phosphate or similar_R3 16.69 18.02 18.90 17.26 Glutamic acid 26.63 25.86 26.26 27.19 26.35 27.07 26.21 27.82 26.02 27.87 27.66 26.87 27.31 26.22 27.75 26.35 27.59 27.19 26.23 26.47 27.21 26.55 Glutamine 24.05 26.49 25.66 25.29 24.90 25.14 25.35 23.86 26.62 24.96 25.10 24.77 24.94 25.32 24.67 25.53 25.92 25.97 25.43 24.68 25.85 25.28 Glutathione (reduced) 18.37 18.46 18.54 18.78 17.16 18.90 18.43 19.36 18.69 Glyceric acid 20.09 19.93 19.96 20.28 20.66 19.67 20.40 19.91 19.88 19.81 20.03 19.53 19.52 19.56 20.19 19.32 20.19 19.93 19.94 19.76 Glycerol 24.79 26.65 25.71 25.98 25.99 26.93 27.09 25.54 26.99 26.59 26.10 25.67 26.28 25.89 25.54 26.12 27.04 26.49 26.37 26.57 26.25 25.59 Glycerol 1-phosphate 24.05 28.24 26.99 27.47 26.88 27.25 26.10 25.80 28.48 26.38 27.43 26.63 27.56 27.35 26.36 26.95 27.57 28.04 27.58 27.44 28.40 26.78 Glycine 26.05 27.11 27.03 26.65 27.23 27.23 26.07 26.97 26.27 26.40 26.47 27.14 26.28 27.05 26.99 26.25 27.17 26.47 26.20 26.55 26.13 26.32 Glycolic acid 20.04 19.27 19.72 20.13 19.53 19.36 20.00 19.99 19.37 19.67 19.55 19.50 19.08 19.78 19.65 20.09 19.66 20.31 19.37 Glycylglycine 18.29 17.86 17.97 Glyoxylic acid 22.43 22.30 22.34 22.34 22.35 22.43 22.34 22.33 22.31 22.32 22.33 22.41 22.31 22.34 22.29 22.31 22.39 22.37 22.44 22.42 22.32 22.44 Guaiacol 19.21 17.62 18.67 19.35 Guanine_R1 17.58 18.92 18.38 17.60 18.15 17.57 18.28 16.84 18.97 18.28 17.42 17.61 17.66 18.03 16.81 16.97 17.17 17.09 18.98 18.10 17.79 17.44 Guanine_R2 15.12 14.60 14.67 14.52 14.45 14.95 14.65 14.50 15.22 Guanosine 15.59 20.32 18.93 19.18 18.76 19.86 19.00 17.70 21.38 20.77 18.84 18.94 18.82 16.93 20.85 20.26 17.29 21.02 Heptadecanoic acid/Octadecanol 17.13 17.47 17.15 16.90 17.42 16.59 17.37 16.77 16.73 16.63 16.74 16.97 16.29 21.43 16.49 16.57 16.73 16.16 16.95 16.77 16.34 17.29 Hippuric acid 20.19 19.02 20.10 20.80 18.29 20.90 19.27 19.30 19.15 18.73 19.43 20.08 21.85 20.32 19.53 21.24 19.32 Histamine 22.57 19.76 19.59 20.24 20.74 19.11 21.17 19.79 19.90 20.47 20.38 20.14 20.72 19.85 19.67 20.76 19.12 Histidine 19.46 22.65 22.14 21.72 22.04 21.65 21.94 21.64 22.45 22.36 21.69 21.82 21.51 21.94 20.83 21.54 22.12 21.54 22.36 21.89 21.74 21.84 Homoserine_R1 20.70 20.89 Homoserine_R2 21.43 20.77 20.97 Hydroquinone 15.52 14.46 13.64 Hydroxyprolines 22.30 22.60 22.22 22.39 22.30 21.93 22.48 22.25 23.64 22.88 22.57 21.82 22.41 22.39 21.72 22.40 22.18 22.64 22.95 22.49 22.42 22.46 Hypotaurine 22.79 22.51 22.37 21.59 23.32 21.64 24.22 22.71 25.12 23.88 22.19 24.18 22.77 23.72 22.58 23.34 23.06 23.33 24.34 23.68 23.61 24.14 Hypoxanthine_R1 20.61 21.27 20.53 20.88 20.57 19.52 21.84 19.80 21.91 21.63 20.61 21.11 19.38 18.23 19.92 21.08 20.94 21.40 Hypoxanthine_R2 19.03 20.30 18.43 20.54 21.03 18.57 20.75 22.22 20.33 20.03 21.14 19.90 20.76 19.55 19.38 19.79 21.66 20.75 20.57 III_5,6-Dihydrouracil 17.62 17.51 17.89 17.81 18.33 17.62 17.09 18.62 17.24 17.83 16.20 16.95 17.43 17.42 18.21 18.24 18.01 III_Adenosine_R1 15.92 15.60 15.93 14.91 15.52 15.94 15.56 III_Adenosine_R2 15.89 16.12 17.31 III_Allantoin_R1 17.77 17.92 17.36 16.92 16.72 17.20 17.54 18.22 17.69 19.25 17.20 17.56 17.50 17.48 16.47 17.42 18.04 17.43 17.07 17.50 15.58 III_Allantoin_R2 17.55 16.08 17.69 17.33 15.53 16.91 17.96 18.13 18.11 17.48 16.17 17.24 18.58 17.32 17.54 17.48 17.83 17.76 17.55 17.52 16.97 III_alpha-Tocopherol_R1 15.50 17.88 17.43 17.79 15.11 15.39 15.26 16.69 16.00 III_alpha-Tocopherol_R2 16.78 16.59 16.80 16.20 17.21 16.08 III_Arginine_R1 15.18 16.35 15.33 15.82 16.90 16.26 16.67 15.70 17.01 15.85 16.38 14.90 16.77 15.04 17.04 17.11 17.35 16.31 16.11 15.70 16.53 III_Arginine_R2 14.39 14.49 15.07 14.12 14.44 III_Cystine_R1 16.68 17.56 16.44 14.57 III_Cystine_R2 15.93 17.24 14.50 17.56 14.75 17.63 III_Dihydroxyacetone phosphate 19.57 20.05 17.76 19.72 20.07 19.85 19.72 18.97 20.47 20.12 19.83 III_Dopamine/5-Hydroxylysine 13.54 13.98 14.25 14.28 14.73 14.55 III_Fructose or similar ketohexose_R1 17.49 16.41 15.71 17.21 16.36 15.81 15.60 17.10 17.28 17.38 15.44 16.19 14.82 16.73 15.35 15.86 15.13 15.78 16.49 15.86 III_Fructose or similar ketohexose_R2 16.44 15.46 15.18 14.08 15.57 15.30 17.75 15.30 15.28 15.91 15.05 III_Fructose-6-phosphate 17.02 18.26 17.65 16.09 17.70 17.97 16.13 17.54 17.17 III_gamma-Aminobutyric acid_R1 16.89 17.33 18.68 17.11 18.12 18.02 17.10 18.02 19.32 18.37 16.72 III_gamma-Aminobutyric acid_R2 16.92 20.59 21.14 20.43 20.97 22.37 20.55 22.46 22.94 21.46 20.71 21.29 22.63 20.51 22.82 20.82 22.07 19.00 20.51 III_Homoserine_R1 21.48 21.37 21.06 21.37 20.56 21.28 III_Homoserine_R2 16.95 15.89 16.17 III_Methionine sulfoxide_R1 15.54 15.35 14.78 14.45 14.17 III_Methionine sulfoxide_R2 14.78 14.73 15.09 16.52 14.11 15.68 III_N-(2-Hydroxyethyl)-beta-alanine_R1 15.49 14.23 15.05 15.70 14.72 15.19 III_N-(2-Hydroxyethyl)-beta-alanine_R2 14.04 14.91 14.89 15.38 15.73 15.10 15.60 15.97 III_N-Acetylaspartic acid 17.48 18.72 17.64 18.52 16.76 18.02 16.43 17.33 15.23 18.49 18.79 16.46 III_Phytosphingosine 15.55 15.60 16.16 16.89 16.45 16.44 17.33 17.23 16.18 16.19 14.02 III_Spermine 17.74 18.89 19.03 19.93 18.46 20.21 18.18 19.93 17.44 20.06 20.45 20.44 20.68 20.79 20.39 20.63 19.67 19.16 20.26 19.94 18.16 Inosine 20.78 25.48 23.82 24.70 24.25 26.44 26.74 23.78 27.11 25.63 25.40 24.53 25.79 24.49 24.77 24.33 24.98 25.99 25.06 25.38 26.46 24.24 Inosine 5'-monophosphate 19.66 18.94 20.37 20.24 19.65 19.43 20.03 21.23 17.35 18.92 20.99 19.30 19.76 19.34 19.09 18.62 19.38 21.09 20.03 19.23 20.71 Isoleucine/Leucine 22.78 23.75 23.23 23.30 23.37 23.13 23.59 22.46 23.84 24.02 22.95 23.36 23.09 23.11 22.50 22.71 22.93 22.47 23.21 22.65 22.71 22.88 Isosorbide 14.92 16.05 14.75 15.02 15.44 14.51 Itaconic acid 19.86 19.90 20.12 19.77 21.31 18.67 18.97 15.96 20.19 18.97 JJJ_1-Pyrroline-2-carboxylic acid_R1 15.61 15.93 15.66 15.21 15.83 14.56 JJJ_1-Pyrroline-2-carboxylic acid_R2 15.64 15.93 14.79 15.15 15.87 15.19 15.84 15.86 14.21 16.53 15.30 JJJ_Adenosine-5'-monophosphate 18.56 18.87 19.79 19.22 19.46 19.72 19.26 20.13 19.87 20.97 21.19 20.94 21.50 20.81 20.18 19.57 21.76 19.86 21.47 21.32 20.98 JJJ_Glucose-6-phosphate or similar_R1 17.37 22.94 20.78 18.32 17.97 15.34 17.43 19.09 21.16 20.92 20.98 22.24 22.89 18.71 19.59 17.02 19.15 20.10 19.23 14.29 JJJ_Glucose-6-phosphate or similar_R2 19.69 18.93 17.38 18.59 JJJ_Pentitols 18.20 19.01 19.08 18.71 Ketopentose-5-phosphate 15.82 18.12 16.93 17.39 17.93 17.11 17.68 18.08 17.85 17.26 17.09 16.86 16.96 17.25 17.37 17.35 Kynurenine 14.99 16.50 16.78 15.81 16.08 Lactic acid 26.97 27.28 27.15 26.62 27.35 26.76 27.28 26.02 27.38 27.35 26.49 25.93 26.31 27.17 25.39 26.72 27.14 27.32 26.58 26.92 27.36 26.13 Lanosterol 17.11 13.59 15.20 19.09 Lauric acid 16.77 17.26 17.32 18.18 18.69 18.44 Leucine 24.79 25.61 24.83 25.25 25.11 24.89 25.79 25.54 25.99 25.46 24.89 24.99 25.25 24.95 23.99 24.82 25.56 24.38 24.99 25.02 24.79 24.88 Linoleic acid 22.17 25.47 25.18 25.55 25.15 26.05 26.04 24.86 26.15 25.01 25.48 25.25 26.00 25.25 25.18 25.18 25.72 25.01 25.41 25.46 25.55 25.42 LLL_1,2-Propanediol_R1 23.75 24.80 24.91 25.20 24.85 23.78 24.89 23.88 25.55 24.83 23.46 24.20 23.36 20.15 24.11 24.77 25.24 24.46 22.62 24.62 25.46 23.93 LLL_1,2-Propanediol_R2 21.29 22.76 21.66 22.14 22.40 22.35 21.52 21.55 22.52 19.83 22.67 20.35 21.77 22.15 21.76 21.25 22.41 22.42 21.95 21.86 22.57 LLL_1,2-Propanediol_R3 23.99 24.67 24.49 24.23 22.23 25.11 24.14 24.28 25.61 25.43 24.86 25.03 24.64 24.51 24.48 25.48 25.54 26.14 24.78 25.72 25.17 LLL_1,2-Propanediol_R4 23.55 25.15 25.07 26.17 26.32 26.58 26.55 26.11 26.16 27.26 25.25 28.01 26.10 25.76 26.51 26.96 27.84 26.21 LLL_1-Monomyristin_R1 16.08 16.37 16.13 16.14 16.51 16.62 16.44 16.62 16.00 17.00 16.78 16.50 16.48 16.98 16.39 LLL_1-Monomyristin_R2 17.63 17.60 17.57 15.71 15.49 16.47 15.36 15.87 14.42 16.33 15.68 15.18 14.95 16.87 15.89 16.18 LLL_1-Monomyristin_R3 17.44 17.49 17.41 16.80 16.97 16.95 16.63 16.81 16.69 16.95 17.16 16.26 16.81 16.63 16.37 16.52 17.45 16.46 15.49 LLL_1-Monomyristin_R4 16.01 16.33 15.86 16.25 17.14 15.08 14.73 15.41 16.22 19.00 17.59 16.26 17.17 17.02 16.08 16.47 LLL_1-Monoolein_R1 13.02 14.81 15.55 14.09 15.80 15.64 16.45 15.45 14.75 15.88 15.25 15.64 15.87 14.86 16.26 12.60 LLL_1-Monoolein_R2 18.57 14.87 14.58 15.49 17.83 LLL_1-Monoolein_R3 17.49 15.25 16.24 15.29 16.97 15.30 15.20 16.44 15.72 14.65 14.54 14.67 16.09 16.03 16.14 16.25 15.40 LLL_1-Monoolein_R4 15.02 16.41 15.03 15.86 16.32 16.34 17.47 17.89 16.34 16.14 17.21 15.77 13.91 LLL_2-Aminoadipic acid_R1 26.63 26.74 26.55 26.67 26.75 26.53 26.81 26.66 26.83 26.81 26.85 26.68 26.81 26.71 26.86 26.89 26.81 26.88 26.76 26.74 26.77 26.72 LLL_2-Aminoadipic acid_R2 26.59 26.38 26.49 26.35 26.41 26.38 26.43 26.35 26.32 26.37 26.35 26.41 26.53 26.52 26.55 26.14 26.32 26.43 26.71 26.45 26.26 26.51 LLL_2-Aminoadipic acid_R3 26.74 26.75 26.74 26.72 26.70 26.71 26.71 26.59 26.70 26.34 26.64 26.66 26.65 26.68 26.63 26.69 26.71 26.73 26.79 26.70 26.83 26.68 LLL_2-Aminoadipic acid_R4 23.56 22.96 23.12 26.78 23.23 24.38 23.25 22.66 22.58 23.04 23.31 21.47 23.21 22.89 23.11 23.12 23.33 23.02 26.77 22.98 LLL_2-Deoxyglucose-6-phosphate_R1 18.15 19.32 20.17 19.88 20.97 20.13 21.41 21.52 21.26 22.35 22.53 21.16 22.41 21.34 22.49 22.62 23.07 23.08 23.43 23.08 21.99 22.09 LLL_2-Deoxyglucose-6-phosphate_R2 21.36 20.96 20.88 21.03 21.91 21.97 21.11 22.57 21.54 21.29 21.94 23.03 21.27 22.59 21.37 22.39 23.09 22.51 23.14 21.74 21.70 22.37 LLL_2-Deoxyglucose-6-phosphate_R3 24.63 20.98 21.85 20.56 21.42 20.52 20.77 21.93 21.71 22.21 22.13 22.37 21.35 22.18 22.53 21.52 18.91 21.37 LLL_2-Hydroxybiphenyl_R1 22.45 22.21 22.49 21.41 19.64 22.68 22.67 22.88 23.60 22.10 23.42 21.88 22.68 23.06 22.79 22.74 23.07 22.68 22.04 20.54 LLL_2-Hydroxybiphenyl_R2 22.17 16.69 18.90 20.06 18.69 LLL_2-Hydroxybiphenyl_R3 25.12 25.52 24.59 24.32 24.79 24.86 23.73 23.32 22.71 22.39 23.12 24.68 22.56 23.36 22.76 23.32 18.79 23.50 22.42 22.45 22.48 23.16 LLL_2-Hydroxybiphenyl_R4 26.16 22.94 23.24 21.65 22.61 20.31 22.37 19.03 19.86 22.81 23.41 23.73 23.62 23.80 23.67 23.64 24.08 23.11 22.32 22.93 LLL_2-Hydroxybutyric acid_R1 18.36 17.93 15.59 20.32 20.11 18.80 18.96 21.32 20.00 19.85 19.49 LLL_2-Hydroxybutyric acid_R2 19.25 19.73 19.55 19.39 20.00 20.19 19.67 19.42 20.89 19.65 20.08 19.81 20.02 19.06 19.99 19.82 19.72 19.93 LLL_2-Hydroxybutyric acid_R3 19.75 19.98 19.49 18.41 19.79 18.83 20.38 20.34 19.19 21.17 19.12 19.64 19.17 20.29 18.88 19.29 18.23 16.05 19.37 18.29 18.89 LLL_2-Hydroxybutyric acid_R4 20.59 20.20 19.24 19.20 20.45 19.79 20.67 19.63 20.40 19.41 19.94 20.30 19.71 20.10 LLL_2-Hydroxyglutaric acid_R1 18.00 18.03 18.32 19.25 18.15 18.79 19.01 LLL_2-Hydroxyglutaric acid_R2 20.39 20.56 21.68 19.70 20.68 19.05 19.10 19.37 19.52 19.79 19.91 19.54 21.29 19.13 21.54 19.63 19.71 20.23 20.50 20.15 LLL_2-Hydroxyglutaric acid_R3 19.31 18.60 18.31 18.41 19.06 18.88 18.19 16.37 17.93 18.67 18.74 18.22 18.70 18.18 18.58 17.80 17.87 LLL_2-Hydroxyglutaric acid_R4 17.79 18.11 17.27 17.23 18.13 16.78 17.81 17.36 17.83 16.82 17.10 LLL_2-Hydroxypyridine_R1 22.41 22.25 21.99 22.50 22.18 22.08 22.14 22.82 22.89 22.27 22.55 21.92 22.64 22.22 22.11 22.56 22.43 22.66 22.78 22.02 22.00 21.95 LLL_2-Hydroxypyridine_R2 21.84 22.36 22.25 22.37 22.16 22.37 22.11 22.34 22.20 22.34 22.42 22.42 22.57 22.58 22.42 22.55 22.47 22.78 22.54 22.50 22.41 LLL_2-Hydroxypyridine_R3 21.93 22.26 21.90 21.80 22.67 21.98 22.31 21.70 22.03 21.61 21.96 22.45 21.90 22.19 21.99 21.92 22.68 22.26 21.94 22.20 22.02 22.12 LLL_2-Hydroxypyridine_R4 21.94 21.64 21.65 21.57 21.63 19.67 21.58 17.95 21.66 21.73 21.60 21.83 21.77 21.45 21.77 21.84 21.63 21.70 21.72 21.84 LLL_3- or 4-Methylcatechol_R1 16.89 17.06 17.22 17.20 16.85 LLL_3- or 4-Methylcatechol_R2 17.43 17.42 17.10 16.32 16.09 16.45 15.58 15.88 LLL_3- or 4-Methylcatechol_R3 16.84 16.58 17.31 17.33 17.42 16.71 17.12 LLL_3-Aminoisobutyric acid_R1 20.11 20.10 19.81 20.67 19.96 18.53 19.53 19.12 19.28 19.06 19.75 18.22 17.44 18.37 17.75 19.34 16.56 15.78 LLL_3-Aminoisobutyric acid_R2 23.29 24.06 24.70 23.98 22.58 23.96 22.13 22.52 22.01 22.34 22.68 19.89 22.48 21.88 21.16 22.09 21.24 22.80 20.22 20.68 21.99 LLL_3-Aminoisobutyric acid_R3 19.09 19.35 19.05 18.05 20.04 17.23 18.53 18.77 18.52 18.57 16.74 17.21 14.94 15.55 LLL_3-Phosphoglyceric acid_R1 16.24 15.38 17.43 15.38 17.14 16.11 18.59 17.53 16.07 18.30 17.90 17.31 17.73 15.42 17.30 17.62 17.38 16.47 18.75 15.81 16.01 LLL_3-Phosphoglyceric acid_R2 18.35 19.31 17.32 19.80 15.36 19.52 20.22 20.61 20.02 18.31 21.57 20.74 20.47 17.30 17.16 17.31 16.23 18.27 16.38 19.53 LLL_3-Phosphoglyceric acid_R3 17.63 17.42 16.46 17.02 16.77 18.03 15.98 18.40 16.77 17.40 17.41 16.85 16.79 16.67 16.89 17.21 16.85 16.78 LLL_3-Phosphoglyceric acid_R4 17.19 16.53 16.35 18.52 18.41 15.93 17.62 18.72 17.48 18.90 18.69 18.82 17.35 18.02 17.46 17.07 17.90 18.88 17.62 LLL_4-Hydroxypyridine_R1 17.25 16.77 17.42 16.84 17.37 17.85 18.56 17.68 18.75 18.55 LLL_4-Hydroxypyridine_R2 16.77 16.65 16.73 16.77 17.04 16.36 16.73 16.73 17.89 17.14 17.83 14.62 14.36 16.97 17.41 16.90 17.03 17.77 LLL_4-Hydroxypyridine_R3 17.82 17.35 17.73 17.25 17.44 17.70 17.21 17.71 17.65 LLL_5'-Deoxy-5'-(methylthio) adenosine 15.51 14.02 15.67 16.70 LLL_5-holesten-3-beta-7-alpha-diol 18.60 18.95 18.39 18.93 20.25 17.54 17.71 18.93 18.84 19.30 20.05 19.88 19.25 19.67 19.64 LLL_6-Deoxyhexose_R1 15.71 16.11 16.84 17.41 16.44 16.19 16.41 15.37 15.92 16.90 16.20 16.36 LLL_6-Deoxyhexose_R2 18.54 16.34 17.17 17.28 17.04 16.21 17.01 17.25 16.27 16.15 15.87 17.21 17.34 15.05 LLL_6-Deoxyhexose_R3 16.99 16.72 15.37 15.78 LLL_6-Hydroxynicotinic acid_R1 15.91 15.89 15.88 16.10 14.36 17.38 17.29 17.26 17.07 17.31 15.48 17.55 15.69 16.66 15.75 17.24 17.13 17.22 16.10 15.98 LLL_6-Hydroxynicotinic acid_R2 18.45 18.56 16.84 16.53 16.45 17.32 16.42 16.22 17.91 17.17 16.95 18.31 17.92 16.13 18.16 17.62 17.93 18.43 17.47 16.75 17.75 LLL_6-Hydroxynicotinic acid_R3 16.42 17.03 17.42 17.22 16.64 17.34 18.16 17.16 17.96 18.08 18.23 18.03 18.07 17.68 17.20 17.41 LLL_6-Methyluracil_R1 17.89 19.04 18.26 18.70 17.45 19.10 17.98 19.22 18.41 19.45 18.32 18.60 18.49 18.04 18.94 19.03 18.90 18.33 18.48 18.64 19.38 LLL_6-Methyluracil_R2 17.74 18.39 18.38 18.45 18.13 17.86 17.78 18.42 18.35 18.77 18.06 18.62 18.76 18.45 18.50 18.46 18.61 LLL_6-Methyluracil_R3 19.07 20.80 19.01 19.41 18.61 19.19 18.54 18.58 18.30 17.63 18.65 19.02 17.93 18.60 18.61 18.87 18.46 19.84 LLL_6-Methyluracil_R4 18.48 18.21 18.83 18.36 17.95 17.42 17.99 15.13 18.06 19.21 18.96 19.51 19.29 19.07 18.06 18.39 18.43 18.45 LLL_Acetoacetic acid_R1 15.90 15.55 15.70 16.09 15.77 LLL_Acetoacetic acid_R2 15.46 15.07 15.24 15.99 LLL_Acetoacetic acid_R3 14.99 15.28 15.33 LLL_Adenine_R1 18.08 18.42 19.05 18.92 19.14 18.66 19.39 18.62 18.33 17.51 18.84 18.30 19.56 17.32 16.55 18.76 18.42 18.55 LLL_Adenine_R2 17.07 17.32 17.05 17.91 LLL_Adenine_R3 18.93 19.63 18.82 18.99 18.97 19.23 18.29 18.96 19.11 17.14 19.14 18.99 18.25 18.46 18.21 18.74 18.93 19.30 18.88 18.37 18.46 18.35 LLL_Adenine_R4 19.76 18.72 18.06 19.56 18.64 17.60 18.43 18.30 18.49 LLL_Adenosine-5-monophosphate_R1 22.60 22.72 22.56 23.51 23.14 22.46 23.71 22.93 23.35 23.30 23.77 22.20 22.84 22.11 23.79 23.08 23.48 23.38 23.56 22.16 22.95 22.93 LLL_Adenosine-5-monophosphate_R2 19.93 21.81 20.78 22.20 23.15 17.67 22.33 21.91 22.65 22.68 23.17 23.37 18.95 21.65 22.51 21.66 23.17 23.17 22.95 LLL_Alanine_R1 24.75 24.61 24.58 25.65 25.33 25.50 25.86 25.53 25.33 25.49 25.36 25.07 25.38 26.18 26.27 25.43 26.14 25.70 25.89 24.77 25.02 25.38 LLL_Alanine_R2 24.94 25.19 25.19 24.82 25.07 24.75 24.86 26.13 25.38 26.18 25.66 25.66 25.67 25.98 24.44 25.60 25.07 25.50 25.34 25.97 25.09 LLL_Alanine_R3 25.24 25.70 25.13 25.10 25.16 25.06 25.34 26.04 26.14 25.29 25.10 24.66 24.66 25.88 23.99 24.93 25.95 25.45 24.86 25.30 25.24 24.57 LLL_Alanine_R4 24.96 25.03 24.31 24.06 25.49 22.61 25.65 21.40 26.16 24.73 24.52 25.98 23.80 24.77 24.40 24.54 24.59 25.67 24.68 24.60 LLL_Alanyl-alanine_R1 18.48 18.27 18.12 18.29 18.22 18.43 LLL_Alanyl-alanine_R2 19.22 19.55 18.83 19.40 19.22 18.90 19.03 18.60 18.87 18.71 LLL_Alanyl-alanine_R3 18.15 18.44 18.68 18.24 19.11 18.24 18.38 LLL_Aldopentoses_R1 17.99 18.04 18.28 18.17 17.46 18.43 20.09 17.35 18.99 18.19 18.80 17.70 17.64 18.19 17.62 18.79 19.97 16.85 17.42 17.46 LLL_Aldopentoses_R2 18.88 18.68 17.42 18.11 20.00 20.02 18.77 20.14 17.26 18.64 17.24 17.48 17.48 17.81 15.23 18.20 LLL_Aldopentoses_R3 18.68 17.05 16.14 17.33 17.62 18.34 16.90 17.82 17.58 15.73 18.08 LLL_Allantoin 16.18 17.05 16.23 16.97 15.62 17.53 19.00 16.46 17.16 17.58 16.27 16.34 16.87 17.22 17.01 16.08 17.45 LLL_alpha-Monopalmitin_R1 24.26 24.35 24.09 24.13 24.20 23.99 24.41 24.48 24.41 24.30 24.44 24.32 24.21 24.25 24.66 24.67 24.50 24.61 24.70 24.39 24.24 24.22 LLL_alpha-Monopalmitin_R2 24.93 25.17 25.01 24.79 24.87 24.69 24.45 24.43 24.32 24.49 24.63 24.90 24.60 24.47 24.47 24.61 24.42 24.73 24.69 24.41 24.42 LLL_alpha-Monopalmitin_R3 24.98 24.93 24.49 24.62 24.85 24.92 24.74 24.42 24.92 24.08 24.57 24.60 24.52 24.58 24.24 24.48 24.79 24.50 24.48 24.45 24.52 24.41 LLL_alpha-Monopalmitin_R4 24.41 24.28 24.03 24.13 24.71 21.19 24.06 18.95 23.99 24.18 24.77 24.89 24.65 25.27 24.90 24.52 24.64 24.66 24.50 24.31 LLL_alpha-Monostearin_R1 27.70 27.97 27.73 27.73 27.89 27.73 27.97 27.98 28.02 27.81 28.01 27.85 27.85 27.93 28.15 28.23 28.02 28.00 28.21 27.95 27.87 27.87 LLL_alpha-Monostearin_R2 28.27 28.42 28.10 28.16 28.42 28.12 28.08 28.04 28.02 28.12 28.25 28.47 28.30 28.17 28.21 28.34 28.19 28.27 28.37 28.07 28.12 LLL_alpha-Monostearin_R3 27.93 28.07 27.92 27.83 28.19 27.99 27.99 27.80 28.04 27.68 27.95 27.96 27.94 27.91 27.73 27.78 28.13 27.91 27.84 27.91 27.97 27.76 LLL_alpha-Monostearin_R4 27.63 27.53 27.53 27.54 27.88 24.49 27.61 22.22 27.38 27.52 28.16 28.10 28.04 28.26 28.13 27.68 27.72 27.71 27.71 27.59 LLL_Aminomalonic acid_R1 20.66 21.76 21.21 22.63 22.62 20.58 23.29 22.88 22.99 22.88 23.70 20.95 22.68 21.25 22.87 22.23 23.72 23.67 22.31 21.86 21.61 21.02 LLL_Aminomalonic acid_R2 19.94 19.02 19.30 19.87 19.28 19.83 18.76 19.54 19.29 19.19 20.09 19.92 20.22 19.82 19.10 20.19 19.75 20.54 19.64 19.84 20.45 LLL_Aminomalonic acid_R3 20.96 21.71 21.44 22.38 21.28 22.68 21.78 21.38 22.90 22.46 22.14 21.65 21.48 21.37 22.11 22.65 22.98 21.99 21.46 21.94 22.03 LLL_Aminomalonic acid_R4 22.82 23.89 23.69 23.83 24.32 21.93 23.51 18.95 23.89 24.50 23.35 23.93 23.85 21.31 23.70 23.82 23.72 24.33 24.03 23.82 LLL_Arachidic acid/ 1-Heneicosanol_R1 18.99 19.11 19.31 19.13 19.44 19.26 19.55 19.19 19.07 19.24 19.52 19.49 19.66 20.34 20.11 19.90 19.46 19.45 19.98 19.52 20.23 19.84 LLL_Arachidic acid/ 1-Heneicosanol_R2 19.96 20.08 19.73 19.57 19.88 19.58 19.36 19.36 19.55 20.01 19.64 19.75 20.01 19.62 19.71 19.85 19.49 20.30 19.71 19.70 LLL_Arachidic acid/ 1-Heneicosanol_R3 19.84 20.20 19.85 19.86 19.07 19.59 19.56 20.36 19.78 19.47 19.77 19.31 19.13 19.05 19.42 20.15 20.15 19.79 18.97 19.41 19.98 LLL_Arachidic acid/ 1-Heneicosanol_R4 18.31 19.22 19.21 18.71 19.71 12.81 18.66 18.10 18.50 19.96 20.10 20.36 19.65 19.80 19.66 19.38 19.18 19.59 LLL_Arachidonic acid (also Eicosapentaenoic acid)_R1 19.86 20.28 20.68 20.84 20.51 20.25 20.77 20.98 21.17 21.42 21.25 20.80 20.73 20.01 20.86 20.43 21.22 21.03 20.96 20.79 20.53 20.77 LLL_Arachidonic acid (also Eicosapentaenoic acid)_R2 19.92 20.04 19.96 20.15 18.25 19.37 18.13 15.68 17.78 17.20 16.99 16.84 16.98 17.34 15.57 16.20 16.87 17.19 19.13 17.41 18.14 LLL_Arachidonic acid (also Eicosapentaenoic acid)_R3 22.13 22.29 21.13 21.17 20.87 21.96 21.17 21.45 21.47 20.58 20.51 21.05 20.58 20.76 20.73 20.75 20.73 21.33 21.30 20.92 20.75 20.38 LLL_Arachidonic acid (also Eicosapentaenoic acid)_R4 20.61 20.59 20.00 20.01 20.92 19.45 20.19 17.85 19.35 20.50 21.24 21.61 21.45 23.31 21.96 21.27 21.39 21.88 21.13 20.86 LLL_Ascorbic acid_R1 17.57 16.65 16.49 15.68 16.38 17.03 18.28 14.73 18.92 15.64 17.77 17.05 18.42 16.08 LLL_Ascorbic acid_R2 18.19 21.31 18.49 16.00 17.39 19.19 18.91 16.35 17.47 LLL_Ascorbic acid_R3 16.37 17.02 17.99 LLL_Aspartic acid_R1 25.95 26.49 25.80 26.85 26.66 24.74 26.53 25.50 26.76 26.50 26.84 25.70 26.64 23.90 26.30 26.68 26.87 27.08 26.40 26.61 26.14 25.28 LLL_Aspartic acid_R2 23.72 23.09 23.27 23.99 23.05 23.44 22.69 23.27 23.13 20.40 23.64 23.08 23.57 22.44 22.99 23.41 24.06 24.59 24.30 22.71 23.67 LLL_Aspartic acid_R3 26.41 26.50 27.36 26.80 24.98 26.74 25.98 26.00 26.43 22.12 26.30 25.49 25.92 26.18 25.89 25.93 26.53 27.59 26.64 25.29 26.24 26.18 LLL_Aspartic acid_R4 26.13 26.66 26.66 26.67 26.48 24.89 25.60 22.01 24.44 26.64 26.36 26.73 26.79 25.49 26.76 26.79 26.43 26.28 26.78 26.28 LLL_Benzoic acid_R1 23.80 23.71 23.90 23.83 23.87 23.86 23.91 23.84 23.97 23.93 23.90 23.97 23.93 23.75 24.02 24.02 23.79 23.80 23.79 23.83 24.10 23.87 LLL_Benzoic acid_R2 23.71 23.55 23.57 23.73 23.55 23.54 23.60 23.69 23.69 23.56 23.75 23.71 23.72 23.70 23.71 23.77 23.72 23.73 23.71 23.74 23.69 LLL_Benzoic acid_R3 23.82 23.84 23.81 23.81 23.85 23.79 23.86 23.83 23.84 23.78 23.78 23.86 23.83 23.87 23.77 23.80 23.89 23.86 23.96 23.84 23.98 23.87 LLL_Benzoic acid_R4 23.73 23.73 23.67 23.83 23.84 21.49 23.70 19.79 23.73 23.72 23.75 23.79 23.78 23.67 23.80 23.79 23.78 23.77 23.84 23.84 LLL_Benzyl alcohol_R1 18.78 18.94 18.52 18.98 19.07 19.11 18.95 19.03 18.89 18.75 19.00 17.95 19.04 18.97 18.76 18.76 18.74 19.03 18.94 16.09 18.94 LLL_Benzyl alcohol_R2 19.84 19.01 19.29 18.80 18.89 19.30 18.36 19.27 19.54 19.87 19.16 19.04 19.13 18.73 18.77 19.01 19.85 19.65 20.04 18.50 19.56 19.68 LLL_Benzyl alcohol_R3 18.78 21.14 19.81 20.88 20.83 18.52 22.07 17.90 20.40 20.89 21.77 22.87 20.60 24.19 20.91 19.92 21.84 22.60 22.58 20.55 LLL_beta-Alanine_R1 19.13 19.62 19.83 20.92 21.21 20.35 21.24 20.97 21.26 21.66 22.22 20.90 21.52 21.54 22.10 21.96 22.86 22.47 22.88 22.10 21.82 22.09 LLL_beta-Alanine_R2 23.36 24.51 24.95 24.38 23.88 24.56 23.64 24.52 24.57 24.91 24.76 23.06 25.26 24.98 25.02 25.88 24.89 26.21 25.69 24.41 26.01 LLL_beta-Alanine_R3 20.71 20.75 19.89 20.60 20.86 21.27 20.74 22.34 21.30 21.00 21.56 20.61 20.78 21.47 20.83 21.16 21.24 22.15 22.32 20.90 21.22 21.68 LLL_beta-Alanine_R4 22.13 22.98 22.85 22.21 23.55 20.39 22.67 18.64 22.95 22.63 22.72 23.39 22.68 23.00 22.97 22.57 23.16 22.72 22.80 22.97 LLL_beta-Glycerolphosphate_R1 17.18 17.37 16.48 17.88 16.42 16.21 18.12 18.26 18.21 18.23 19.01 16.74 18.55 18.47 18.53 17.53 18.73 19.13 19.00 17.59 17.60 17.56 LLL_beta-Glycerolphosphate_R2 15.54 16.20 17.12 15.51 15.49 15.32 15.48 15.90 15.07 16.79 15.62 16.36 16.74 17.19 15.42 LLL_beta-Glycerolphosphate_R3 19.22 17.70 18.02 18.55 18.48 18.65 18.01 18.70 17.10 16.45 18.32 18.26 16.93 17.56 18.30 18.06 18.02 16.48 16.71 18.81 LLL_beta-Glycerolphosphate_R4 19.63 17.68 16.96 17.20 16.60 15.47 17.28 17.12 17.52 16.96 18.14 17.52 17.08 17.49 18.12 17.76 17.19 17.12 LLL_beta-Hydroxybutyric acid_R1 20.15 20.74 20.24 19.14 18.55 20.42 20.97 19.45 20.47 20.57 19.82 20.34 18.74 21.18 20.50 19.85 20.69 20.69 21.68 19.51 20.11 20.73 LLL_beta-Hydroxybutyric acid_R2 17.62 18.91 17.76 17.69 19.81 17.02 18.76 18.80 17.67 20.31 17.78 18.93 18.69 18.51 18.48 18.12 17.70 17.06 18.58 19.16 18.31 LLL_beta-Hydroxybutyric acid_R3 20.13 19.06 19.68 20.18 20.28 20.42 19.69 20.85 19.93 20.02 20.27 20.02 20.49 19.90 19.62 18.51 20.21 19.63 19.16 19.25 LLL_beta-Hydroxybutyric acid_R4 20.72 20.17 18.80 19.41 21.36 19.54 20.79 20.40 19.77 19.74 20.32 19.46 18.50 17.78 19.86 19.97 18.50 19.70 LLL_beta-Monopalmitin_R1 18.09 18.20 18.21 18.45 18.10 18.24 18.37 18.52 18.05 18.92 18.56 18.43 18.56 18.59 18.69 18.35 18.62 18.71 17.80 18.40 LLL_beta-Monopalmitin_R2 19.00 18.98 19.08 18.52 18.53 18.24 18.83 18.17 18.15 18.05 18.27 18.65 18.43 18.54 18.17 18.91 18.39 18.42 18.69 17.94 18.03 LLL_beta-Monopalmitin_R3 19.46 17.05 18.97 18.02 18.07 18.82 18.82 17.37 18.76 18.33 18.29 LLL_beta-Monopalmitin_R4 18.44 18.60 18.06 18.15 18.96 16.39 18.13 17.83 18.39 18.92 18.67 18.66 19.72 19.23 18.77 18.98 18.62 18.15 LLL_beta-Monostearin_R1 21.47 21.62 21.27 21.34 21.33 21.33 21.55 21.65 21.64 21.39 21.51 21.33 21.54 21.53 21.76 21.99 21.56 21.53 21.95 21.56 21.44 21.49 LLL_beta-Monostearin_R2 22.89 23.24 22.45 22.71 22.86 22.84 22.55 22.63 22.63 22.53 22.76 23.07 23.28 22.68 22.69 22.82 22.71 22.71 22.95 22.50 22.49 LLL_beta-Monostearin_R3 22.03 21.85 21.68 21.87 22.01 21.93 21.79 21.43 21.88 21.50 21.54 21.75 21.69 21.68 21.51 21.63 21.84 21.82 21.86 21.86 21.86 21.54 LLL_beta-Monostearin_R4 22.13 21.37 21.10 21.29 21.83 18.22 21.16 20.98 21.30 21.90 21.84 21.57 22.18 21.86 21.64 21.71 21.67 21.52 21.44 LLL_beta-Sitosterol_R1 17.24 17.04 19.02 16.73 LLL_beta-Sitosterol_R2 18.56 21.18 19.08 17.57 20.75 20.35 18.92 16.56 21.35 17.99 19.19 19.34 22.15 19.50 19.78 18.86 20.57 19.05 LLL_beta-Sitosterol_R3 16.17 17.58 18.15 15.76 18.38 LLL_Campesterol_R1 17.21 17.42 16.56 16.84 19.76 17.99 18.02 17.16 15.52 18.68 17.49 15.81 14.27 LLL_Campesterol_R2 20.45 22.57 20.34 19.28 22.08 22.17 17.25 20.91 15.42 18.74 22.02 19.15 20.66 18.61 21.09 23.17 21.35 21.61 20.28 21.18 20.27 LLL_Campesterol_R3 19.20 15.69 17.27 18.89 17.82 18.45 18.26 20.50 20.25 20.51 21.31 20.31 20.65 20.08 20.96 19.39 LLL_Carnosine_R1 26.82 27.41 20.67 26.79 27.06 27.25 26.72 27.92 27.56 28.13 27.84 27.90 28.32 27.42 27.90 27.58 28.35 28.27 27.29 27.80 27.21 LLL_Carnosine_R2 16.36 14.88 15.75 15.74 LLL_Cholesterol_R1 28.85 29.26 29.07 29.22 29.13 28.40 29.38 29.34 29.46 29.36 29.46 28.95 29.44 28.56 29.30 29.43 29.50 29.50 29.27 29.33 29.13 28.97 LLL_Cholesterol_R2 27.18 27.17 27.53 27.02 27.07 27.12 27.03 27.03 26.82 27.19 27.45 26.99 27.29 27.10 27.09 27.26 27.27 27.66 27.49 27.38 19.58 26.91 LLL_Cholesterol_R3 29.62 29.72 29.36 29.39 29.33 29.65 28.92 29.35 29.47 28.46 29.35 29.37 29.09 29.37 29.07 29.20 29.55 29.63 29.57 29.20 29.32 29.18 LLL_Cholesterol_R4 28.91 29.50 29.38 29.54 29.83 27.89 29.39 26.40 29.22 29.73 29.72 29.82 29.87 29.79 29.81 29.65 29.73 29.79 29.84 29.51 LLL_Citric acid/isocitric acid_R1 21.82 22.45 21.59 21.99 21.52 21.47 23.26 21.40 22.56 21.52 22.75 20.81 21.85 21.63 22.53 22.36 22.27 22.13 21.99 21.36 22.54 21.12 LLL_Citric acid/isocitric acid_R2 21.35 21.46 21.44 21.74 21.37 20.71 20.63 20.51 20.72 20.06 20.73 20.40 21.39 20.74 20.98 20.85 20.58 22.03 21.38 21.47 LLL_Citric acid/isocitric acid_R3 19.97 22.44 22.18 22.01 21.65 21.17 21.41 21.77 22.30 20.52 22.27 22.14 22.66 22.15 21.40 21.86 22.77 21.97 22.55 20.79 22.07 20.79 LLL_Citric acid/isocitric acid_R4 20.75 22.24 21.42 21.98 19.46 21.78 16.51 20.39 21.81 21.90 22.62 22.10 20.94 21.70 20.90 22.28 22.99 22.52 22.74 LLL_Creatinine_R1 23.03 24.98 23.84 25.32 25.34 24.76 26.13 26.05 25.47 25.34 25.52 25.30 25.81 25.20 25.37 26.30 25.13 25.23 25.33 24.59 25.91 24.65 LLL_Creatinine_R2 27.44 27.28 27.48 27.24 27.17 27.27 27.16 27.32 27.22 27.54 27.33 27.51 27.72 27.19 26.92 26.93 27.19 27.27 27.08 27.17 27.02 LLL_Creatinine_R3 25.55 25.99 25.64 25.74 25.71 25.93 25.84 24.25 26.00 22.36 25.59 25.53 25.26 25.71 25.21 25.03 25.90 25.78 25.80 25.15 25.55 25.83 LLL_Creatinine_R4 25.11 22.59 22.16 22.05 22.77 20.71 22.25 22.36 22.83 21.84 22.43 22.38 21.05 22.64 22.59 22.27 22.62 22.79 22.48 LLL_Cysteinesulfinic acid_R1 17.97 17.58 18.46 18.81 16.63 18.02 18.48 18.80 LLL_Cysteinesulfinic acid_R2 17.76 17.01 16.92 18.72 19.02 17.68 18.07 16.52 LLL_Cysteinesulfinic acid_R3 18.50 17.97 18.53 17.46 16.63 17.50 18.87 LLL_Cytindine-5'-monophosphate_R1 15.67 17.04 15.74 16.26 16.91 16.31 LLL_Cytindine-5'-monophosphate_R2 17.61 18.40 18.78 17.37 17.26 17.69 16.14 17.33 15.78 17.47 17.55 16.56 16.63 17.97 17.96 17.85 17.77 17.96 18.04 17.71 16.70 LLL_Cytindine-5'-monophosphate_R3 16.17 15.68 14.92 16.69 16.00 LLL_Cytindine-5'-monophosphate_R4 16.99 15.64 14.85 15.44 15.63 15.82 14.99 LLL_Decanoic acid_R1 15.76 14.45 15.81 16.36 16.06 15.71 15.25 15.93 15.06 15.32 17.31 15.27 14.83 LLL_Decanoic acid_R2 16.42 15.17 16.37 LLL_Decanoic acid_R3 15.81 15.79 16.19 14.83 15.49 15.57 16.95 16.57 15.43 16.07 16.58 14.97 15.43 16.83 LLL_Decanoic acid_R4 15.46 15.82 16.21 14.96 LLL_Dehydroalanine (possibly from cysteine)_R1 16.83 17.44 17.13 16.30 18.19 18.18 19.05 16.96 17.84 17.81 18.04 17.76 17.64 LLL_Dehydroalanine (possibly from cysteine)_R2 16.03 16.65 15.52 14.55 15.98 17.45 15.97 14.80 17.60 17.72 LLL_Dehydroalanine (possibly from cysteine)_R3 18.50 18.53 17.37 18.00 17.93 17.96 17.29 17.31 17.30 17.88 17.84 16.93 17.80 17.11 17.36 18.27 17.72 18.16 16.98 17.36 17.00 LLL_Dehydroalanine (possibly from cysteine)_R4 17.02 18.13 17.72 18.15 18.84 15.00 17.89 18.74 18.52 19.23 18.42 20.15 18.16 18.20 18.57 18.51 18.08 LLL_Dehydroascorbic acid_R1 23.88 24.65 24.59 25.43 24.68 23.75 25.44 25.80 25.48 25.25 25.88 23.69 25.05 24.03 25.20 24.83 25.71 25.74 25.74 24.56 23.93 24.44 LLL_Dehydroascorbic acid_R2 19.36 20.11 19.37 19.68 18.95 19.05 18.64 18.54 19.31 18.29 19.11 18.89 17.84 19.01 18.78 19.49 19.61 19.51 19.85 19.32 19.73 LLL_Dehydroascorbic acid_R3 24.86 25.59 24.19 24.56 25.91 24.82 24.67 24.53 25.31 21.85 24.75 25.74 24.12 24.47 23.87 24.17 25.09 25.04 24.34 23.83 24.58 24.06 LLL_Dehydroascorbic acid_R4 24.29 24.32 24.32 24.55 24.72 22.40 24.31 20.39 24.30 24.91 24.44 24.68 24.71 24.37 24.99 24.58 25.01 24.91 24.64 24.51 LLL_Docosanoic acid_R1 15.29 15.68 16.36 14.59 14.90 16.20 16.17 16.10 16.49 16.07 16.07 15.86 16.42 15.28 16.12 15.93 15.63 16.32 15.79 15.68 LLL_Docosanoic acid_R2 13.98 15.19 14.76 LLL_Docosanoic acid_R3 15.97 16.44 15.85 16.25 16.56 14.59 14.77 16.60 14.94 15.36 LLL_Docosanoic acid_R4 14.43 14.98 15.65 16.29 15.63 15.99 15.70 14.72 14.83 LLL_Erythritol/Theitol_R1 17.48 17.05 17.34 16.67 17.72 16.98 16.33 17.72 17.44 17.14 15.64 16.91 18.13 18.00 16.91 17.01 15.60 17.29 17.70 LLL_Erythritol/Theitol_R2 15.83 14.90 15.39 15.20 15.91 14.95 15.77 14.90 17.08 16.05 16.77 15.83 15.60 16.94 15.38 16.20 15.90 LLL_Erythritol/Theitol_R3 17.92 18.57 17.21 17.59 15.24 16.80 17.06 17.87 18.41 17.96 16.07 17.02 17.82 17.35 17.31 17.49 LLL_Erythritol/Theitol_R4 16.23 16.59 16.97 18.11 18.56 16.33 16.84 16.67 17.15 17.31 16.35 LLL_Ethanolamine_R1 22.43 22.63 23.60 23.36 23.53 22.64 24.50 24.69 24.56 24.37 23.59 23.78 23.31 22.78 24.22 23.09 24.42 25.13 24.03 22.68 22.87 24.34 LLL_Ethanolamine_R2 18.95 19.50 19.43 19.15 19.55 19.45 19.83 19.72 19.48 20.23 20.00 19.88 20.38 19.60 19.87 20.02 19.94 20.09 20.39 20.04 19.95 LLL_Ethanolamine_R3 23.58 23.62 21.49 22.68 23.83 25.41 25.17 24.39 25.15 22.67 23.19 24.76 23.25 23.31 23.11 23.92 24.47 24.40 23.99 23.88 23.18 23.75 LLL_Ethanolamine_R4 21.56 22.67 21.52 23.22 22.94 21.59 22.88 21.17 22.72 22.61 23.03 22.99 23.25 23.44 23.25 22.57 22.61 23.67 23.72 22.61 LLL_Flavonoid or short-chain cholesterol ester 16.32 15.35 14.85 16.05 15.55 16.03 14.74 LLL_Fumaric acid_R1 17.31 18.39 18.44 17.93 20.13 18.70 18.97 18.29 18.12 18.09 18.44 18.57 18.02 18.43 18.61 18.45 16.68 LLL_Fumaric acid_R2 17.52 18.13 17.91 17.39 17.27 16.64 16.32 17.32 16.45 18.10 18.37 17.22 18.54 17.68 18.14 17.75 17.83 18.83 18.42 17.55 17.75 LLL_Fumaric acid_R3 19.28 18.81 18.48 18.61 17.67 18.78 17.14 18.10 19.88 17.13 19.59 18.79 18.97 18.40 17.93 19.03 19.21 19.07 19.02 18.06 18.88 18.63 LLL_Fumaric acid_R4 20.00 19.46 19.27 19.03 20.54 15.92 19.86 13.88 19.33 19.69 19.47 20.45 18.82 19.59 19.23 18.88 19.75 20.27 19.43 19.50 LLL_Gentisic acid_R1 21.00 21.40 21.39 22.88 20.92 23.48 20.93 21.98 21.67 20.37 14.92 20.25 22.03 23.31 22.00 21.25 23.02 LLL_Gentisic acid_R2 18.20 19.39 18.94 18.51 19.84 20.67 19.37 LLL_Gentisic acid_R3 19.37 19.80 23.42 23.52 21.78 21.97 20.63 21.42 23.59 23.52 23.34 22.35 23.61 22.39 LLL_Gentisic acid_R4 22.23 24.96 22.22 24.77 25.19 26.15 25.16 25.99 24.97 27.59 22.90 25.42 25.26 25.35 25.66 27.03 28.24 25.71 LLL_Gluconic acid or similar sugar acid_R1 16.53 17.72 18.27 16.53 18.02 17.94 18.15 16.09 17.45 17.69 19.27 17.71 21.40 18.65 19.27 17.37 LLL_Gluconic acid or similar sugar acid_R2 19.58 17.68 17.22 17.89 18.98 18.62 17.52 18.15 16.67 17.48 18.06 19.44 18.87 18.87 LLL_Gluconic acid or similar sugar acid_R3 21.95 17.67 16.40 15.22 16.23 16.52 LLL_Glucose and other aldohexoses_R1 21.75 23.35 23.02 22.40 23.10 25.18 24.12 22.41 24.12 25.85 22.17 23.22 22.66 23.29 23.12 24.30 22.89 22.36 22.18 23.83 22.90 24.54 LLL_Glucose and other aldohexoses_R2 23.25 22.36 22.29 22.76 22.36 21.83 22.28 22.87 24.71 26.07 22.95 23.69 24.63 23.56 22.86 23.48 24.33 23.10 22.98 23.73 22.82 LLL_Glucose and other aldohexoses_R3 23.22 22.64 23.96 22.56 20.24 21.06 22.24 23.50 22.97 22.27 22.72 21.38 22.70 24.47 23.18 22.16 24.09 21.40 22.71 23.48 23.68 21.44 LLL_Glucose and other aldohexoses_R4 26.84 23.06 23.36 23.82 20.93 20.69 23.22 19.76 20.08 24.61 24.14 24.73 24.73 24.18 24.67 24.10 23.95 24.09 24.33 24.00 LLL_Glutamic acid_R1 26.77 26.65 26.70 26.38 26.46 27.08 26.40 27.16 26.29 26.39 26.28 26.74 26.40 26.79 26.42 26.14 25.99 26.03 26.53 26.43 25.92 26.90 LLL_Glutamic acid_R2 25.37 26.17 26.11 26.18 24.53 25.96 24.68 23.94 25.00 21.11 25.93 25.43 26.23 25.24 25.97 25.65 25.83 26.61 26.34 24.37 26.02 LLL_Glutamic acid_R3 26.79 26.38 26.33 26.56 27.10 26.64 26.46 26.29 26.63 24.99 27.64 27.13 27.43 27.32 27.37 27.60 26.30 26.36 26.47 27.30 26.67 27.43 LLL_Glutamic acid_R4 27.05 26.96 26.92 27.59 26.74 25.93 27.61 22.81 26.65 27.28 27.70 26.73 27.73 23.04 26.93 27.63 27.58 27.86 27.74 27.72 LLL_Glutamine_R1 22.88 23.04 22.88 23.40 23.79 22.60 23.59 22.45 24.17 23.34 22.95 23.24 23.01 22.88 23.04 24.39 23.22 23.27 23.04 23.77 24.16 22.49 LLL_Glutamine_R2 24.15 25.13 24.88 23.87 23.44 24.29 22.85 24.33 23.98 23.85 24.63 25.03 24.66 24.86 23.57 24.63 25.10 26.21 23.44 24.83 24.37 LLL_Glutamine_R3 22.23 21.47 24.62 21.84 20.59 21.74 23.25 22.49 22.39 19.05 21.18 19.79 21.74 23.01 22.26 21.32 23.60 22.74 22.74 22.65 23.05 21.35 LLL_Glutamine_R4 24.24 23.12 22.67 22.92 23.71 19.69 23.04 23.58 23.11 23.07 23.50 22.71 23.39 23.31 22.99 23.59 22.65 23.44 LLL_Glutathione (reduced)_R1 14.19 16.94 17.63 17.58 16.72 17.04 16.87 LLL_Glutathione (reduced)_R2 17.36 18.54 17.23 18.03 16.75 14.93 16.99 18.03 16.58 17.68 17.72 16.88 17.41 17.45 16.80 LLL_Glutathione (reduced)_R3 16.99 17.12 15.90 15.99 17.04 16.48 17.92 LLL_Glutathione (reduced)_R4 16.61 16.30 18.01 17.05 LLL_Glyceric acid_R1 19.43 19.74 19.91 19.61 19.79 19.67 19.76 LLL_Glyceric acid_R2 19.74 19.16 19.64 16.91 19.69 19.81 19.76 19.71 19.50 LLL_Glycerol_R1 25.10 24.76 24.56 24.46 24.67 24.33 25.39 25.23 25.14 24.83 25.15 24.86 24.30 25.75 24.78 25.06 25.26 25.74 25.24 24.79 25.03 24.93 LLL_Glycerol_R2 24.48 24.44 24.33 24.38 24.62 24.28 24.62 24.23 24.62 27.07 24.23 24.51 24.50 24.53 24.15 24.30 24.33 24.31 24.41 24.18 24.33 LLL_Glycerol_R3 25.01 24.71 24.18 24.56 24.74 25.37 24.99 24.75 25.18 25.89 24.35 24.81 24.43 24.37 24.40 24.65 25.19 24.78 24.93 24.52 24.44 24.49 LLL_Glycerol_R4 25.44 25.04 24.16 25.01 25.35 23.47 25.09 22.12 26.27 25.03 25.24 25.27 25.02 25.19 24.89 24.46 25.09 25.26 25.24 25.07 LLL_Glycerol 1-phosphate_R1 23.66 23.32 23.12 23.51 23.38 22.88 24.03 24.31 23.77 24.02 24.24 23.74 24.15 23.45 23.94 24.36 24.38 24.54 24.30 23.83 23.88 23.02 LLL_Glycerol 1-phosphate_R2 22.90 25.01 23.85 23.23 23.68 23.83 23.71 23.80 24.11 24.72 23.66 23.72 23.66 23.57 23.02 23.21 23.31 23.67 23.39 23.04 23.35 LLL_Glycerol 1-phosphate_R3 24.22 25.13 24.27 24.05 24.55 24.65 24.41 23.55 24.08 21.88 23.27 24.70 22.80 23.86 23.30 23.47 24.49 23.98 24.34 23.06 23.15 23.84 LLL_Glycerol 1-phosphate_R4 27.17 23.12 23.03 23.06 23.34 19.71 22.89 18.27 23.18 22.90 22.98 23.32 23.58 23.26 22.39 23.11 23.23 23.51 24.10 23.05 LLL_Glycine_R1 26.66 27.11 26.77 26.38 26.17 26.71 25.81 26.38 25.27 26.12 25.93 26.48 26.37 27.02 26.18 27.41 25.93 26.27 26.25 26.57 27.28 27.30 LLL_Glycine_R2 25.37 25.66 25.60 25.91 25.68 25.78 25.57 26.19 26.07 25.81 26.35 26.36 26.60 26.07 25.79 26.40 26.38 26.73 26.01 26.08 26.39 LLL_Glycine_R3 27.23 26.68 26.81 27.64 26.65 26.46 27.43 26.28 26.32 26.38 26.91 27.08 27.28 26.75 26.65 27.33 26.90 26.35 27.58 26.67 26.92 27.37 LLL_Glycine_R4 26.96 26.15 25.92 25.97 25.84 26.64 26.11 25.55 26.10 28.08 26.21 27.97 26.04 26.05 26.17 26.18 26.05 26.09 26.01 26.08 LLL_Glycolic acid_R1 19.06 18.95 19.43 18.50 19.13 21.38 19.20 18.62 18.78 21.39 18.75 18.98 18.82 19.26 19.24 18.99 19.19 19.33 LLL_Glycolic acid_R2 18.22 18.62 17.98 18.95 17.60 18.22 18.16 18.96 18.25 18.34 18.66 18.20 18.28 18.11 18.08 18.29 18.85 18.24 LLL_Glycolic acid_R3 18.92 18.85 18.92 18.41 19.08 19.01 19.05 18.74 19.27 18.48 19.37 18.70 18.85 19.53 19.48 19.11 18.68 19.08 LLL_Glycolic acid_R4 18.62 18.10 18.90 18.60 18.46 18.32 19.71 18.36 18.85 19.10 18.65 18.70 18.59 18.37 18.52 18.68 18.36 LLL_Glyoxylic acid_R1 22.41 22.34 22.31 22.35 22.31 22.35 22.34 22.35 22.45 22.33 22.35 22.43 22.37 22.38 22.34 22.40 22.36 22.41 22.46 22.34 22.32 22.46 LLL_Glyoxylic acid_R2 22.22 22.18 22.16 22.18 22.16 22.16 22.21 22.19 22.13 22.17 22.15 22.16 22.18 22.20 22.17 22.21 22.19 22.18 22.14 22.19 22.21 LLL_Glyoxylic acid_R3 22.28 22.36 22.37 22.31 22.40 22.34 22.35 22.27 22.38 22.27 22.30 22.35 22.35 22.36 22.37 22.37 22.33 22.32 22.35 22.36 22.39 22.41 LLL_Glyoxylic acid_R4 22.21 22.25 22.18 22.25 22.26 22.24 22.19 22.26 22.20 22.25 22.24 22.13 22.18 22.25 22.25 21.03 22.32 22.27 LLL_Guaiacol 18.41 18.23 18.71 15.07 LLL_Guanine_R1 15.70 16.28 17.09 17.44 17.01 17.64 16.45 15.59 17.65 17.53 14.56 16.79 16.84 17.71 16.64 18.15 18.27 17.87 17.08 16.67 17.70 LLL_Guanine_R2 16.36 15.12 16.85 14.98 16.62 16.10 17.95 16.90 16.44 16.88 14.70 14.59 15.85 16.19 15.74 14.88 14.89 LLL_Guanine_R3 16.55 16.73 15.43 16.65 17.39 16.47 18.09 17.18 16.63 17.28 16.04 16.83 16.55 16.51 16.91 17.11 16.96 16.06 LLL_Guanosine_R1 16.80 17.23 15.43 16.27 16.20 16.60 16.86 17.10 16.99 15.68 15.39 15.75 16.93 18.95 15.99 16.01 LLL_Guanosine_R2 16.76 17.09 16.03 16.98 16.53 17.26 17.51 14.68 15.13 15.90 16.63 16.17 LLL_Guanosine_R3 18.30 15.60 LLL_Heptadecanoic acid/Octadecanol_R1 16.50 16.77 16.73 17.03 16.35 16.36 17.41 16.97 16.52 16.70 16.62 16.83 16.70 16.89 20.45 17.20 17.10 16.76 16.86 16.43 LLL_Heptadecanoic acid/Octadecanol_R2 20.03 20.36 20.17 20.09 19.99 19.92 19.96 19.67 19.64 19.67 19.93 20.38 19.78 19.75 19.74 19.77 19.37 19.94 20.14 19.46 19.72 LLL_Heptadecanoic acid/Octadecanol_R3 20.95 20.86 20.33 20.58 20.69 20.51 20.27 20.57 20.51 20.15 20.44 20.04 20.57 20.35 19.83 20.33 20.64 20.38 20.61 20.14 20.38 20.40 LLL_Heptadecanoic acid/Octadecanol_R4 19.95 19.86 19.78 19.61 20.34 17.78 19.86 19.56 19.96 20.65 20.69 20.36 20.70 20.45 20.11 20.55 20.30 20.44 19.93 LLL_Hippuric acid_R1 18.23 17.61 17.47 16.58 16.15 15.26 16.87 15.92 15.53 15.11 14.81 15.57 LLL_Hippuric acid_R2 17.23 13.79 17.39 18.51 17.70 17.52 LLL_Histamine_R1 20.53 22.45 22.33 21.82 22.04 21.51 22.71 23.24 22.72 21.48 22.31 20.92 22.05 21.53 21.72 21.15 23.13 22.42 23.37 22.53 21.83 21.35 LLL_Histamine_R2 23.06 23.48 22.55 23.15 23.49 22.73 21.79 21.16 23.67 20.86 23.12 23.88 22.03 22.92 22.66 22.06 23.35 23.33 23.64 22.72 21.98 21.69 LLL_Histamine_R3 21.41 21.30 21.47 23.09 17.49 20.48 15.66 21.12 21.21 22.20 22.50 22.63 20.89 22.58 22.44 21.80 22.15 22.72 21.28 LLL_Histidine_R1 20.35 19.67 19.75 19.83 20.34 20.20 20.30 20.20 20.04 19.97 20.54 20.10 19.93 20.17 20.77 20.89 20.40 20.47 20.28 21.09 20.23 LLL_Histidine_R2 20.14 19.81 19.84 20.08 20.40 20.28 20.45 20.33 20.36 19.04 18.72 LLL_Histidine_R3 20.18 20.46 20.24 20.06 20.57 20.00 20.16 18.69 20.54 20.71 20.20 20.72 20.05 20.64 21.01 20.34 20.62 20.40 20.68 LLL_Histidine_R4 20.05 20.03 17.93 20.03 19.93 19.68 20.07 19.65 19.78 19.61 19.97 19.61 19.89 19.53 19.36 LLL_Hydroxyprolines_R1 21.62 21.83 21.29 22.54 23.10 21.50 23.22 22.39 23.19 22.26 23.00 21.82 22.23 21.27 22.22 24.00 22.18 22.83 21.79 22.19 22.39 21.71 LLL_Hydroxyprolines_R2 20.80 20.70 20.57 21.49 19.91 21.10 20.15 21.13 21.83 20.77 21.29 20.72 21.45 21.18 20.60 21.26 22.05 22.91 21.18 21.15 21.18 LLL_Hydroxyprolines_R3 22.08 21.94 23.14 22.75 21.02 22.38 21.91 22.15 22.65 20.43 22.34 21.23 21.93 22.15 21.50 21.53 22.76 23.21 22.32 21.77 22.52 21.59 LLL_Hydroxyprolines_R4 21.79 21.30 21.37 21.52 21.56 20.10 21.55 17.66 21.21 21.88 21.51 22.18 21.25 27.20 22.29 22.32 21.98 21.91 21.72 22.19 LLL_Hypotaurine_R1 20.61 20.39 20.46 21.15 21.49 20.60 21.73 21.76 21.91 22.38 21.93 21.87 22.46 21.22 22.46 22.63 22.52 22.14 22.40 21.94 23.16 21.92 LLL_Hypotaurine_R2 21.51 21.74 23.20 22.39 22.66 23.66 22.65 22.82 23.32 23.49 23.39 24.58 24.26 23.47 23.44 LLL_Hypotaurine_R3 22.33 24.34 21.29 21.53 21.19 21.74 21.97 22.97 22.55 21.73 21.96 21.58 21.20 22.47 20.72 22.47 22.69 21.85 23.87 21.24 22.63 23.33 LLL_Hypotaurine_R4 22.76 22.36 22.50 21.39 22.77 19.91 23.07 18.76 22.27 22.68 23.07 23.68 22.70 23.81 23.93 22.97 23.87 22.69 22.99 23.38 LLL_Hypoxanthine_R1 20.79 20.63 20.68 21.66 20.65 20.68 21.63 23.05 21.03 22.53 22.23 21.86 20.39 21.74 22.16 21.19 22.24 22.67 21.80 20.31 20.41 21.60 LLL_Hypoxanthine_R2 18.92 19.53 18.71 18.33 19.11 18.02 19.33 18.67 18.56 20.90 18.23 19.08 18.67 19.33 17.45 18.15 18.21 18.80 18.63 18.89 18.53 LLL_Hypoxanthine_R3 22.57 22.15 19.79 21.77 21.23 22.60 22.66 22.24 23.88 22.05 22.44 20.73 21.13 20.55 21.27 21.50 21.68 21.32 21.26 21.37 21.53 LLL_Inosine_R1 21.27 20.83 22.03 22.10 20.72 21.18 22.28 23.47 22.05 23.49 22.67 23.77 21.70 20.91 22.81 21.20 23.15 24.60 21.36 22.86 20.89 21.91 LLL_Inosine_R2 18.43 19.24 18.50 17.78 19.34 17.33 19.99 19.17 18.11 22.65 19.30 17.98 17.54 18.00 17.64 17.43 18.64 19.22 19.47 18.30 18.35 LLL_Inosine_R3 23.55 23.10 20.62 22.11 20.93 24.62 24.15 22.60 24.19 21.05 22.70 20.50 21.22 21.19 21.50 21.91 22.90 21.22 20.68 22.15 21.92 21.61 LLL_Inosine_R4 23.08 21.57 17.42 20.41 21.41 20.13 21.38 17.07 21.99 20.57 20.83 22.17 21.04 22.22 21.05 19.94 19.55 22.36 20.84 21.01 LLL_Inosine 5'-monophosphate_R1 16.61 15.96 15.93 16.50 20.96 18.71 19.81 17.20 17.04 17.09 16.00 18.85 16.26 17.30 14.99 LLL_Inosine 5'-monophosphate_R2 18.72 19.80 17.03 17.97 16.44 21.40 17.04 15.59 15.01 15.82 16.63 16.14 16.49 17.20 16.01 17.37 LLL_Inosine 5'-monophosphate_R3 18.54 17.68 17.24 17.11 16.12 15.78 17.16 14.68 18.86 19.48 18.24 LLL_Isoleucine/Leucine_R1 22.65 22.36 22.81 22.29 21.87 22.99 23.55 22.52 22.88 23.45 23.00 23.31 22.62 23.66 22.98 23.25 23.73 23.16 23.82 22.83 23.31 22.32 LLL_Isoleucine/Leucine_R2 21.82 22.67 22.56 22.03 22.60 22.19 22.49 22.25 22.13 22.81 22.75 23.15 22.60 22.64 22.16 22.66 22.07 21.74 22.76 22.09 22.62 LLL_Isoleucine/Leucine_R3 23.07 23.20 22.92 22.58 22.54 22.71 23.30 22.70 23.64 23.17 22.48 22.41 22.22 22.72 22.08 22.71 23.78 21.88 23.06 21.85 21.76 22.30 LLL_Isoleucine/Leucine_R4 21.84 22.83 22.17 22.37 23.25 19.95 22.53 18.60 23.28 22.89 22.53 23.01 22.48 21.61 22.20 21.66 22.87 22.54 22.14 22.74 LLL_Itaconic acid 17.42 20.28 18.96 20.53 19.18 19.54 20.96 21.57 18.39 19.80 19.14 LLL_Ketopentose-5-phosphate_R1 16.54 16.13 16.17 18.19 15.70 18.73 18.09 16.59 16.91 17.29 15.92 16.10 LLL_Ketopentose-5-phosphate_R2 15.36 16.25 16.75 18.26 15.62 16.85 14.66 15.41 LLL_Ketopentose-5-phosphate_R3 18.19 17.70 17.11 16.21 16.40 16.39 17.30 19.42 17.74 16.03 16.95 15.83 15.09 16.47 16.83 18.32 LLL_Ketopentose-5-phosphate_R4 17.00 16.36 15.44 16.24 16.01 16.78 16.50 16.32 LLL_Lactic acid_R1 26.85 27.14 27.05 27.21 27.20 27.23 27.23 27.26 27.34 27.31 27.43 27.07 27.33 27.30 27.11 27.33 27.41 27.27 27.12 27.17 27.17 27.60 LLL_Lactic acid_R2 26.13 27.25 26.82 26.37 27.10 26.60 27.16 27.98 27.13 27.18 27.12 27.43 28.30 27.29 26.14 26.51 26.55 26.13 26.14 27.13 27.06 LLL_Lactic acid_R3 27.19 27.44 26.89 27.32 27.19 27.37 27.19 27.27 27.76 27.47 27.50 27.08 27.16 27.51 26.97 27.32 28.01 27.30 27.11 27.18 27.12 26.93 LLL_Lactic acid_R4 26.83 26.93 25.94 26.86 27.48 24.29 27.18 23.97 27.18 27.20 26.69 27.44 25.62 27.34 26.56 26.53 26.34 27.35 26.96 26.88 LLL_Lauric acid_R1 15.99 16.77 17.31 17.65 16.36 LLL_Lauric acid_R2 16.54 17.21 LLL_Lauric acid_R3 16.40 16.97 16.52 LLL_Leucine_R1 23.66 23.74 24.56 24.46 24.67 24.33 24.78 24.15 24.30 24.50 24.43 24.33 24.30 24.53 24.15 24.38 24.59 24.68 24.64 23.90 24.32 23.78 LLL_Leucine_R2 22.70 23.35 23.27 23.26 23.04 23.22 23.35 23.15 23.10 23.56 23.51 23.75 23.52 23.50 23.14 23.47 23.47 24.31 23.51 23.06 23.56 LLL_Leucine_R3 24.32 24.22 24.18 24.16 23.71 24.09 24.45 23.91 24.90 24.42 24.35 23.72 24.43 23.87 24.40 24.19 24.82 23.64 24.31 24.52 23.73 23.76 LLL_Leucine_R4 23.51 24.02 24.16 23.63 24.48 21.58 24.04 24.69 24.07 24.13 24.23 23.83 23.10 23.79 23.46 24.13 24.11 24.07 24.08 LLL_Linoleic acid_R1 21.84 22.19 21.74 21.79 21.47 20.97 22.46 22.70 22.47 22.34 21.89 21.86 21.87 21.81 21.86 22.01 22.22 22.68 22.26 21.70 21.62 21.69 LLL_Linoleic acid_R2 22.42 22.43 22.24 21.69 21.43 21.49 21.44 21.15 20.51 21.22 21.24 21.07 21.10 20.59 20.51 20.78 20.72 21.30 20.89 21.16 21.46 LLL_Linoleic acid_R3 24.13 23.99 22.85 23.21 22.89 24.43 23.03 22.71 23.04 22.51 23.27 23.45 23.06 22.83 22.73 23.19 24.16 23.75 23.76 23.19 22.99 23.22 LLL_Linoleic acid_R4 22.91 22.47 21.63 21.54 22.06 20.57 21.50 19.30 21.72 22.23 22.55 22.43 23.58 22.74 21.81 22.12 22.05 22.01 21.73 LLL_Lysine_R1 22.08 22.58 22.81 23.08 22.60 23.42 24.24 23.41 23.75 24.12 23.77 23.56 23.19 24.05 23.98 23.88 24.52 24.47 24.37 23.15 23.14 23.54 LLL_Lysine_R2 21.98 22.89 22.45 22.04 23.50 21.87 22.57 23.08 22.47 23.95 23.44 24.26 23.43 23.53 21.65 22.27 22.78 22.50 22.58 23.48 22.78 LLL_Lysine_R3 24.09 22.93 22.64 23.12 22.75 23.39 23.58 23.78 22.71 23.74 23.69 22.82 22.68 23.32 22.70 23.09 24.42 23.40 23.24 23.10 22.37 22.70 LLL_Lysine_R4 22.70 23.00 22.52 22.84 23.89 20.20 23.39 17.76 24.06 23.68 22.93 23.77 23.52 20.91 23.16 22.79 23.23 23.83 23.14 23.44 LLL_Maleic acid_R1 17.69 17.82 16.81 16.75 17.42 17.61 16.98 16.84 17.15 16.85 17.25 17.21 17.14 17.33 17.63 16.80 16.51 16.89 LLL_Maleic acid_R2 14.83 16.56 16.82 16.81 16.66 17.35 17.30 16.52 17.29 16.69 17.25 14.82 16.93 16.47 17.04 17.31 16.88 LLL_Maleic acid_R3 16.43 17.45 17.43 17.24 17.43 17.30 17.06 17.10 17.02 16.67 17.14 17.34 17.40 17.53 17.25 17.51 17.21 16.83 17.10 16.91 LLL_Maleic acid_R4 16.57 16.49 16.50 16.90 14.06 16.79 16.62 17.32 17.19 17.26 16.87 16.78 16.93 LLL_Malic acid_R1 21.86 22.71 22.32 22.51 22.14 21.88 23.92 22.73 22.61 23.62 22.77 21.28 22.68 21.97 22.93 22.54 23.29 22.81 23.07 22.30 22.70 21.89 LLL_Malic acid_R2 21.44 21.53 21.78 21.46 21.67 19.04 20.80 21.63 21.36 21.88 21.70 21.57 22.45 21.42 20.59 21.28 21.07 20.91 21.91 20.77 21.34 LLL_Malic acid_R3 23.83 23.49 22.44 22.83 22.75 22.98 22.08 22.51 23.84 21.53 23.29 22.85 22.79 22.92 22.26 22.51 23.71 22.95 22.81 21.93 22.65 22.56 LLL_Malic acid_R4 24.03 22.77 22.12 22.79 22.87 19.86 22.57 18.67 21.75 23.01 23.32 24.14 22.26 23.94 22.58 22.30 22.83 23.32 23.14 22.90 LLL_Maltose or similar disaccharide_R1 17.27 17.63 16.70 22.52 18.04 17.99 20.08 18.31 16.47 16.76 17.27 LLL_Maltose or similar disaccharide_R2 18.97 20.38 18.57 19.19 19.68 20.07 21.78 21.03 23.94 18.17 19.68 22.57 25.34 21.50 19.59 17.00 17.52 18.36 19.73 18.78 LLL_Maltose or similar disaccharide_R3 19.73 18.30 18.97 17.25 17.19 14.87 18.19 16.79 16.98 14.72 15.88 17.64 LLL_Maltose or similar disaccharide_R4 20.47 19.37 18.56 19.15 16.37 19.28 17.19 14.88 17.91 18.09 18.98 17.10 16.85 15.67 20.26 18.58 19.32 LLL_Maltotriose or similar trisaccharide_R1 19.79 16.76 17.28 17.20 18.38 17.59 21.26 20.78 23.78 24.43 21.59 16.05 16.40 18.66 18.41 17.88 18.81 18.68 LLL_Maltotriose or similar trisaccharide_R2 16.70 16.49 16.51 17.91 16.41 17.34 15.21 18.64 18.64 15.40 LLL_Methionine_R1 20.40 20.91 20.88 20.84 21.11 21.15 20.75 21.18 20.60 21.05 21.34 21.08 21.20 21.21 21.56 20.49 20.45 20.63 LLL_Methionine_R2 20.22 20.13 19.12 20.46 19.74 20.23 20.65 19.96 21.33 20.53 20.81 20.00 21.17 19.88 20.46 20.15 20.02 19.71 20.85 20.21 LLL_Methionine_R3 21.39 21.35 20.52 20.70 20.30 21.41 21.23 21.32 20.56 20.11 20.31 20.40 21.22 20.14 19.84 19.94 LLL_Methionine_R4 20.51 21.10 20.73 20.98 20.69 21.38 20.15 21.03 20.62 LLL_Methylglutamic acid_R1 20.24 21.56 20.99 18.31 19.43 20.46 19.48 20.57 19.73 22.02 20.01 20.22 19.30 21.14 21.42 19.27 21.31 LLL_Methylglutamic acid_R2 23.56 20.88 20.49 19.10 20.97 17.91 20.63 20.56 19.80 19.86 21.47 19.01 20.76 19.09 18.68 19.98 20.67 18.53 20.88 LLL_Myoinositol_R1 28.55 28.96 28.48 28.83 28.96 28.82 29.34 29.23 28.85 28.53 29.01 28.90 28.52 28.95 28.52 28.58 28.51 28.52 28.48 28.55 28.50 28.71 LLL_Myoinositol_R2 29.35 29.27 29.33 28.72 28.71 28.73 28.98 28.66 28.72 28.80 28.61 28.91 28.76 29.14 28.71 28.81 28.91 28.65 28.77 28.74 28.68 28.71 LLL_Myoinositol_R3 26.90 28.66 29.17 28.83 28.77 27.98 28.09 26.63 28.97 29.02 28.13 28.97 28.62 28.59 29.27 28.57 28.70 28.47 28.66 28.15 LLL_Myoinositol-2-phosphate_R1 18.56 19.37 19.25 19.03 19.30 18.34 20.19 20.54 20.51 20.13 19.22 19.14 19.79 18.96 19.64 19.79 19.53 20.12 19.72 18.75 19.18 19.62 LLL_Myoinositol-2-phosphate_R2 18.41 18.80 19.72 19.28 19.23 19.99 19.39 19.33 18.75 19.10 19.86 19.25 19.49 19.87 19.92 20.06 19.80 20.41 20.34 19.74 18.20 LLL_Myoinositol-2-phosphate_R3 20.52 19.40 18.66 19.98 19.82 20.91 19.49 19.75 21.10 19.30 19.89 20.44 19.91 19.78 19.57 20.81 20.96 20.69 20.63 20.33 19.58 19.89 LLL_Myoinositol-2-phosphate_R4 18.68 19.35 19.29 19.51 19.68 17.45 19.36 19.02 19.48 20.32 19.91 19.69 21.06 20.81 19.73 20.24 20.88 19.83 19.63 LLL_Myristic acid or Pentadecanol_R1 22.10 22.32 22.22 22.23 22.30 22.05 22.35 22.40 22.35 22.24 22.60 22.22 22.38 22.12 22.73 22.53 22.38 22.44 22.83 22.47 22.29 22.40 LLL_Myristic acid or Pentadecanol_R2 22.10 22.49 22.27 22.25 22.20 22.14 22.20 21.93 21.97 21.95 22.15 22.44 21.93 22.15 21.94 22.02 21.86 22.17 22.36 21.77 22.01 LLL_Myristic acid or Pentadecanol_R3 22.82 22.66 22.31 22.56 22.72 22.55 22.39 22.55 22.55 22.06 22.48 22.60 22.45 22.37 22.06 22.41 22.63 22.36 22.45 22.16 22.43 22.34 LLL_Myristic acid or Pentadecanol_R4 22.13 22.10 22.13 21.99 22.61 19.84 22.25 18.35 22.01 22.30 22.71 22.79 22.50 22.94 22.77 22.41 22.71 22.64 22.56 22.18 LLL_N-Acetylneuraminic acid_R1 17.07 16.56 16.57 17.35 16.50 17.23 17.65 17.31 17.47 16.71 16.37 17.21 16.78 15.58 LLL_N-Acetylneuraminic acid_R2 18.37 17.63 16.96 16.96 19.37 17.30 16.48 15.02 17.02 17.22 17.88 17.30 14.66 LLL_Nicotinamide_R1 19.93 19.11 19.94 19.93 19.37 19.34 19.92 21.25 19.78 20.84 21.03 19.82 19.79 18.58 20.27 19.12 20.83 20.92 19.71 19.17 18.71 20.09 LLL_Nicotinamide_R2 20.26 21.11 20.94 21.19 20.73 20.99 20.92 21.20 21.14 19.61 20.67 21.26 21.85 21.25 20.19 20.07 20.48 20.58 20.45 20.72 21.06 LLL_Nicotinamide_R3 21.91 21.40 18.45 21.31 20.55 21.72 20.87 20.83 21.85 19.22 19.94 20.01 20.33 19.87 20.60 20.22 19.72 20.12 20.35 20.15 20.92 LLL_Nicotinamide_R4 19.73 18.82 19.43 20.63 20.53 18.71 20.18 16.18 18.86 19.79 19.92 20.51 20.72 20.86 19.96 19.61 19.40 21.11 21.05 20.40 LLL_N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine_R1 21.13 22.05 21.55 21.61 20.53 20.86 22.11 21.82 21.55 21.86 22.05 22.56 21.76 21.08 23.14 22.26 22.90 21.83 22.38 21.23 21.63 21.55 LLL_N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine_R2 20.32 21.14 20.23 20.34 20.46 20.03 21.31 21.76 20.91 20.12 20.99 20.63 20.47 20.40 21.06 20.69 20.46 20.19 20.18 20.57 18.57 20.60 LLL_N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine_R3 21.37 22.56 21.32 21.87 21.50 21.53 22.64 22.94 21.95 19.95 22.12 21.48 21.27 21.22 21.55 21.32 21.07 20.54 21.46 21.22 21.34 21.07 LLL_N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine_R4 22.87 22.11 20.68 20.89 21.89 19.14 22.10 17.57 20.67 21.67 20.94 21.49 21.83 20.73 20.89 19.98 21.45 21.85 20.87 21.37 LLL_Nonadecanoic acid/1-Eicosanol_R1 14.46 15.57 15.48 14.21 16.35 16.15 15.81 15.30 15.81 15.83 14.39 16.46 LLL_Nonadecanoic acid/1-Eicosanol_R2 15.74 15.41 15.12 15.48 15.24 15.20 15.37 16.20 14.50 13.89 16.35 14.92 LLL_Nonadecanoic acid/1-Eicosanol_R3 16.65 16.32 15.66 15.37 16.70 16.81 16.54 15.30 13.92 LLL_Nonadecanoic acid/1-Eicosanol_R4 14.57 16.17 15.28 14.89 LLL_Nonanoic acid_R1 18.07 17.74 18.02 17.78 17.52 17.39 17.42 18.19 17.61 17.71 18.10 18.05 17.98 18.03 18.10 18.27 17.74 18.03 18.36 18.22 17.36 LLL_Nonanoic acid_R2 17.84 17.84 17.86 18.00 17.31 18.03 17.93 18.02 18.14 17.90 17.66 18.06 17.20 18.16 18.19 17.96 17.91 17.61 17.56 LLL_Nonanoic acid_R3 18.50 19.44 17.38 18.13 17.93 18.28 18.16 17.88 17.71 18.01 18.12 17.15 17.43 18.13 18.65 18.97 18.31 18.02 LLL_Nonanoic acid_R4 18.20 17.83 17.55 17.98 18.37 15.45 17.84 19.74 17.97 17.81 18.47 18.12 18.00 18.19 18.37 17.71 18.26 LLL_Norepinephrine 15.07 15.05 15.17 15.64 15.40 LLL_N-tau-Methylhistidine 15.40 15.06 15.44 16.22 15.28 15.68 LLL_Oleic acid_R1 22.96 23.13 23.32 23.15 23.27 22.79 23.17 23.69 23.48 23.49 23.46 23.69 23.39 23.21 23.37 23.03 23.68 24.05 23.05 23.33 23.23 23.25 LLL_Oleic acid_R2 21.91 19.73 20.77 21.05 21.40 20.40 21.28 20.79 19.22 20.82 20.49 20.41 20.46 20.01 20.00 19.91 17.54 20.45 21.38 20.48 20.85 LLL_Oleic acid_R3 24.92 25.04 24.08 24.50 23.88 23.94 24.02 24.12 24.58 23.61 24.08 24.18 24.07 23.80 23.51 23.85 24.37 24.35 24.41 23.85 23.86 23.95 LLL_Oleic acid_R4 23.09 23.22 22.62 23.39 23.48 21.87 23.04 20.66 22.53 23.32 23.73 23.57 23.98 22.60 24.32 23.14 24.20 23.88 23.79 23.78 LLL_O-Methylphosphate_R1 22.02 22.25 22.21 22.25 22.35 21.94 22.54 22.44 22.60 22.44 22.45 22.21 22.61 22.37 22.48 22.70 22.52 22.51 22.58 22.36 22.24 22.01 LLL_O-Methylphosphate_R2 25.17 25.20 25.45 25.19 25.21 25.31 24.20 24.79 24.44 24.20 25.16 24.52 23.81 25.12 24.89 24.95 24.98 25.35 24.84 24.73 25.13 LLL_O-Methylphosphate_R3 23.62 23.81 23.33 23.36 23.36 23.28 22.93 23.00 23.14 22.66 23.08 23.24 22.85 23.05 22.60 23.03 23.19 23.33 23.45 22.83 22.88 22.82 LLL_O-Methylphosphate_R4 22.59 22.82 22.80 23.02 23.28 22.00 22.73 21.17 22.80 23.25 23.56 23.65 23.74 23.66 23.94 23.72 23.77 23.81 23.72 23.52 LLL_O-Phosphocolamine_R1 23.39 24.33 24.99 25.60 25.84 24.97 26.08 26.10 26.44 27.08 27.39 25.81 26.85 25.79 27.32 26.82 27.70 27.36 27.84 27.26 26.59 27.01 LLL_O-Phosphocolamine_R2 20.94 21.57 22.34 21.75 21.43 21.12 21.49 22.33 21.47 21.86 22.15 22.03 22.25 22.21 22.17 22.43 22.57 22.87 23.06 22.45 22.37 LLL_O-Phosphocolamine_R3 25.28 25.20 24.66 25.60 26.12 26.21 25.44 27.14 26.76 25.77 26.90 26.72 25.96 26.80 25.85 26.91 26.78 27.20 27.42 26.31 26.44 26.75 LLL_O-Phosphocolamine_R4 24.34 26.60 26.48 26.49 27.11 23.85 26.82 22.33 26.86 27.04 27.19 27.43 27.22 27.06 27.31 26.92 27.28 27.26 27.25 26.98 LLL_Ornithine_R1 19.98 20.17 20.45 20.60 20.12 20.58 21.31 21.10 21.28 21.26 21.01 21.25 20.18 21.74 21.74 20.91 21.75 21.20 21.49 20.39 20.87 20.31 LLL_Ornithine_R2 20.19 20.51 19.59 20.29 20.40 19.37 21.07 21.28 20.43 21.04 20.04 20.71 20.22 19.65 20.25 21.24 20.10 19.74 20.30 20.88 LLL_Ornithine_R3 20.35 20.57 20.17 20.39 21.06 21.41 21.40 21.80 20.52 21.04 20.78 19.58 21.26 21.33 21.62 21.26 20.30 20.63 20.79 LLL_Ornithine_R4 23.45 20.81 20.31 20.54 21.79 21.68 22.48 21.14 20.12 21.86 20.84 20.07 21.12 20.96 21.62 22.60 21.66 LLL_Palmitic acid_R1 26.38 26.55 26.50 26.47 26.57 26.41 26.62 26.64 26.57 26.64 26.81 26.49 26.55 26.37 26.78 26.68 26.64 26.63 26.97 26.61 26.60 26.65 LLL_Palmitic acid_R2 26.67 26.90 26.68 26.56 26.57 26.44 26.49 26.23 26.22 26.19 26.33 26.55 26.17 26.26 26.04 26.18 26.05 26.24 26.51 26.00 20.11 26.22 LLL_Palmitic acid_R3 27.28 27.40 26.94 27.10 27.06 27.15 26.82 27.00 27.04 26.71 26.90 27.02 26.91 26.87 26.55 26.84 27.09 26.93 27.03 26.71 26.82 26.84 LLL_Palmitic acid_R4 26.32 26.43 26.46 26.44 26.88 24.77 26.58 23.59 26.33 26.60 27.15 27.17 27.05 27.58 27.25 26.87 27.10 27.19 26.93 26.65 LLL_Palmitoleic acid_R1 16.21 16.20 17.56 17.08 17.44 16.29 15.04 16.52 15.11 17.94 16.88 15.83 16.22 LLL_Palmitoleic acid_R2 16.09 15.98 14.29 14.23 15.07 LLL_Palmitoleic acid_R3 17.62 18.19 16.37 17.04 16.08 18.14 17.10 17.14 17.98 16.28 16.72 16.01 15.83 16.00 15.83 16.72 16.99 17.18 15.85 LLL_Palmitoleic acid_R4 15.82 16.89 16.01 15.98 16.21 15.01 14.35 15.34 16.98 17.23 16.19 19.42 18.53 16.93 17.38 17.65 17.25 16.95 LLL_Pantothenic acid_R1 13.75 15.06 16.38 14.90 16.07 16.10 15.32 LLL_Pantothenic acid_R2 19.31 18.43 18.17 18.42 18.02 19.08 17.07 18.76 18.82 18.04 19.18 18.14 18.96 18.47 18.91 19.11 19.27 19.86 18.73 19.06 18.93 LLL_Pantothenic acid_R3 17.52 16.44 16.04 15.49 16.63 16.38 15.94 17.64 14.31 17.70 14.90 13.92 16.43 LLL_Pantothenic acid_R4 18.38 16.71 17.07 14.59 15.58 14.84 16.46 15.42 LLL_p-Cresol 18.89 19.16 19.11 19.21 18.94 18.85 19.20 18.66 19.02 19.24 19.13 19.06 19.11 18.85 19.17 19.39 19.28 19.22 18.35 19.45 19.05 LLL_Pentadecanoic acid/1-Hexadecanol_R1 15.88 16.02 15.61 16.17 16.43 16.33 16.49 16.72 16.28 16.15 16.24 16.73 16.93 16.46 16.88 16.81 16.41 LLL_Pentadecanoic acid/1-Hexadecanol_R2 18.97 19.32 19.54 18.56 18.90 18.86 18.79 18.81 18.03 18.43 18.98 19.02 18.76 18.32 18.84 18.31 19.18 18.48 18.32 18.58 LLL_Pentadecanoic acid/1-Hexadecanol_R3 21.10 20.33 19.05 20.09 19.78 20.22 19.87 19.59 18.82 19.04 19.96 19.45 20.13 19.73 19.82 20.12 19.35 19.71 20.28 20.27 19.77 LLL_Pentadecanoic acid/1-Hexadecanol_R4 19.21 19.34 18.82 20.02 19.36 19.54 19.24 19.64 19.45 19.76 20.50 20.10 19.72 19.68 19.54 19.60 LLL_Pentitols_R1 19.46 19.99 20.20 20.72 20.01 19.45 20.23 20.02 20.45 20.65 21.14 19.80 19.89 19.31 20.82 19.61 21.16 21.25 20.98 20.27 19.25 20.32 LLL_Pentitols_R2 20.84 19.23 19.08 19.59 17.26 19.52 19.86 19.13 19.61 19.45 18.97 19.91 19.13 18.79 19.41 19.54 18.70 LLL_Pentonic acids_R1 15.46 14.37 17.57 17.27 14.44 16.61 14.48 17.15 15.24 LLL_Pentonic acids_R2 15.52 16.82 16.13 15.42 14.62 16.29 15.26 16.05 LLL_Phenol_R1 23.70 23.25 23.53 22.37 22.73 21.11 21.40 20.99 21.16 21.37 21.37 21.37 21.52 20.54 21.00 21.08 21.17 21.13 20.86 20.92 21.03 21.17 LLL_Phenol_R2 21.43 21.57 20.77 21.33 20.92 21.22 20.61 21.48 21.18 21.62 21.05 20.77 20.74 20.79 20.58 20.96 21.15 21.20 21.43 20.45 20.84 20.89 LLL_Phenylalanine_R1 22.81 22.50 23.05 22.69 22.59 23.50 23.22 22.77 23.13 23.58 23.30 23.96 23.35 23.61 23.68 23.41 24.03 23.82 23.85 23.19 23.43 23.28 LLL_Phenylalanine_R2 22.78 23.20 22.95 22.46 23.12 22.63 23.19 23.21 22.44 23.73 22.88 23.41 22.80 23.50 22.47 23.21 22.51 22.67 22.80 23.29 23.01 LLL_Phenylalanine_R3 23.85 23.60 23.26 22.74 23.00 23.12 23.87 23.46 23.59 23.28 22.63 22.83 22.09 23.54 22.25 23.26 23.67 22.46 23.03 22.94 22.40 22.60 LLL_Phosphoenolpyruvic acid_R1 17.99 17.42 16.39 17.82 17.97 17.30 19.10 17.82 18.45 17.07 LLL_Phosphoenolpyruvic acid_R2 15.86 17.21 15.76 17.12 16.31 15.92 17.50 16.91 15.46 15.98 15.68 18.14 16.45 LLL_Phosphoric acid_R1 26.12 26.37 26.27 27.03 26.94 26.13 26.35 26.28 28.28 27.18 26.36 26.23 27.05 26.17 27.14 27.12 27.18 27.16 27.10 26.25 26.43 26.24 LLL_Phosphoric acid_R2 27.36 27.42 27.48 27.43 26.57 27.36 26.63 27.25 26.43 26.34 27.30 27.21 26.39 27.28 26.41 27.33 27.32 27.34 27.33 27.28 27.16 LLL_Phosphoric acid_R3 27.30 27.47 26.25 27.33 26.45 27.39 26.31 26.19 27.29 26.37 26.33 26.16 26.09 26.15 26.09 26.12 27.35 26.52 26.34 26.14 26.38 26.49 LLL_Phosphoric acid_R4 26.78 27.46 27.55 27.50 27.57 27.18 26.91 25.61 26.87 27.64 27.62 28.07 27.94 26.51 26.91 26.76 27.85 27.53 26.71 27.43 LLL_Pipecolic acid_R1 19.89 17.28 18.47 17.73 18.52 17.62 LLL_Pipecolic acid_R2 16.91 17.59 19.21 LLL_Pipecolic acid_R3 18.36 17.25 17.62 17.38 18.58 17.30 20.36 17.72 LLL_Pipecolic acid_R4 17.97 14.94 17.49 18.96 LLL_Proline_R1 23.35 22.91 22.83 23.26 23.22 23.66 24.04 23.39 23.89 23.98 23.67 23.58 23.28 24.68 23.81 23.70 24.16 24.03 23.94 23.15 23.59 23.10 LLL_Proline_R2 22.81 22.84 22.98 22.63 22.86 22.81 22.63 23.37 22.77 23.75 22.94 23.28 22.75 23.29 22.36 23.14 23.10 23.27 22.63 22.99 22.95 LLL_Proline_R3 23.57 23.95 23.62 23.79 23.30 23.43 23.78 23.62 24.29 23.90 23.33 23.51 23.10 23.90 22.71 23.53 24.23 23.62 23.87 23.21 23.11 23.24 LLL_Proline_R4 23.91 22.91 22.40 22.53 23.51 20.09 23.26 18.71 24.19 22.97 22.36 23.49 22.51 19.75 22.73 22.45 22.79 23.18 22.50 23.00 LLL_Pseudouridine_R1 14.66 15.11 15.37 14.73 15.89 15.64 15.76 15.63 15.75 15.43 15.64 15.32 15.61 15.56 15.66 15.69 15.77 15.88 15.96 LLL_Pseudouridine_R2 15.08 15.18 14.66 15.44 14.96 15.43 15.26 14.67 15.35 15.60 15.08 14.60 LLL_Pseudouridine_R3 16.61 15.92 15.16 15.56 15.07 15.48 15.93 15.18 15.51 15.80 14.10 16.20 15.83 16.32 15.39 14.48 LLL_Pseudouridine_R4 14.50 15.42 15.57 15.48 15.24 16.54 15.34 15.79 LLL_Putrescine_R1 19.85 21.03 21.32 22.17 21.84 21.54 21.84 23.04 22.31 22.41 21.92 19.74 20.38 22.80 22.55 20.91 21.80 21.60 21.80 20.25 20.17 21.64 LLL_Putrescine_R2 20.13 20.74 19.36 22.10 21.52 21.31 19.98 22.35 22.87 21.45 22.74 22.30 21.01 21.77 20.82 22.66 21.92 21.97 20.76 20.79 21.61 20.89 LLL_Putrescine_R3 21.73 21.70 20.25 20.94 22.96 19.83 22.16 18.19 22.44 22.15 20.73 23.34 21.56 23.05 21.53 21.11 21.15 22.35 21.45 21.27 LLL_Pyridine-2,6-dicarboxylic acid_R1 17.70 17.36 17.22 17.20 17.28 17.24 17.73 16.93 17.76 17.39 17.50 17.17 18.07 18.40 17.83 18.32 17.77 18.05 17.70 17.56 17.59 LLL_Pyridine-2,6-dicarboxylic acid_R2 18.07 17.73 18.18 17.63 17.55 17.55 17.60 18.00 16.91 17.19 17.85 17.82 17.47 17.82 17.24 17.73 16.92 17.92 17.48 LLL_Pyridine-2,6-dicarboxylic acid_R3 17.38 18.43 17.33 17.32 16.35 17.66 17.64 17.90 17.28 17.24 18.17 17.82 17.80 17.75 17.55 17.02 18.62 17.93 17.16 18.20 17.66 LLL_Pyridine-2,6-dicarboxylic acid_R4 18.16 17.96 17.51 16.65 17.26 17.00 16.19 17.07 17.51 17.19 17.06 17.17 16.94 17.28 17.32 LLL_Pyrophosphate_R1 16.88 19.01 17.17 16.64 18.42 16.77 17.81 16.41 19.07 17.65 17.59 LLL_Pyrophosphate_R2 24.91 24.60 25.33 25.00 24.07 24.58 22.81 23.93 22.78 23.33 24.75 23.52 23.14 25.45 25.01 24.67 24.36 24.90 25.17 23.97 24.13 LLL_Pyrophosphate_R3 18.03 18.68 20.21 18.74 20.07 18.48 17.43 17.21 19.56 18.23 18.37 18.01 18.13 19.07 19.03 19.60 16.90 17.00 17.35 LLL_Pyrophosphate_R4 19.84 18.87 20.21 19.59 20.28 15.96 17.81 19.67 20.10 19.79 20.07 19.79 18.87 18.62 19.47 18.92 18.73 18.38 LLL_Pyruvic acid_R1 23.31 23.83 23.60 23.58 23.55 23.63 23.10 23.56 23.58 22.85 23.55 23.27 23.58 23.15 23.66 23.74 23.63 23.76 23.92 23.89 23.94 23.84 LLL_Pyruvic acid_R2 23.91 23.46 23.78 23.88 23.74 23.86 23.79 23.56 22.28 23.50 23.70 23.48 22.29 23.72 23.88 23.90 23.89 23.64 23.69 23.71 23.80 LLL_Pyruvic acid_R3 22.89 23.12 23.12 23.09 23.20 22.64 23.21 23.09 22.97 22.93 23.82 23.30 23.07 23.72 23.24 22.85 23.74 23.13 23.20 23.19 23.18 23.19 LLL_Pyruvic acid_R4 23.66 23.75 23.84 23.81 23.74 21.73 23.74 20.07 23.33 23.73 23.13 23.71 23.15 22.84 23.54 23.75 23.81 23.81 23.83 23.83 LLL_Quinolinic acid_R1 17.02 16.67 17.36 16.33 17.22 16.71 18.78 17.56 17.28 18.21 18.33 18.61 19.28 18.21 LLL_Quinolinic acid_R2 17.12 17.97 17.63 18.57 17.85 18.73 16.11 16.80 LLL_Quinolinic acid_R3 16.83 19.48 19.48 18.98 21.23 17.09 20.26 20.89 20.46 19.13 21.40 20.12 18.17 19.38 19.99 19.72 20.74 18.89 20.23 LLL_Ribulose-5-phosphate_R1 19.24 19.54 19.03 19.58 18.67 19.18 19.73 19.62 19.42 LLL_Ribulose-5-phosphate_R2 20.56 19.15 20.36 15.45 LLL_Sarcosine_R1 18.92 18.58 18.16 18.54 18.51 18.87 18.25 18.21 19.13 19.63 18.33 18.12 18.71 17.17 17.77 LLL_Sarcosine_R2 18.99 19.51 17.71 18.14 LLL_Sarcosine_R3 17.59 17.46 17.55 17.42 17.79 18.97 17.41 17.49 18.03 17.47 17.75 18.11 17.43 17.50 16.53 18.82 LLL_Sarcosine_R4 19.62 16.64 16.65 19.17 15.43 19.06 20.11 17.48 19.03 17.42 17.77 17.94 17.01 20.12 LLL_Serine_R1 24.12 24.02 23.81 24.93 24.30 23.02 24.96 24.51 24.80 25.13 25.10 24.40 24.71 23.60 25.26 24.62 25.00 25.47 24.57 24.36 24.52 24.02 LLL_Serine_R2 23.75 24.01 23.86 23.71 23.33 23.50 23.01 24.35 23.46 23.36 24.11 24.20 24.02 23.82 23.14 24.16 23.66 24.33 23.57 24.30 24.23 LLL_Serine_R3 24.59 24.20 24.43 24.34 23.33 23.88 24.60 24.90 25.32 22.30 24.06 23.70 23.35 23.38 23.25 24.19 24.99 24.24 24.02 23.85 24.13 24.19 LLL_Serine_R4 26.14 24.22 23.61 23.95 24.68 21.87 24.25 19.75 24.31 24.34 24.01 24.43 24.03 21.86 23.86 24.20 23.89 24.53 24.19 24.00 LLL_Serotonin 14.51 13.84 13.30 16.04 14.33 15.74 LLL_Spermidine_R1 22.43 23.94 24.53 25.01 24.92 23.77 24.75 24.66 25.18 25.03 25.54 23.52 24.38 23.38 25.16 24.35 25.45 25.36 25.41 24.65 23.77 24.39 LLL_Spermidine_R2 24.35 23.42 23.53 24.83 24.19 24.71 23.51 24.50 24.93 23.14 24.86 24.49 23.85 24.45 23.87 24.74 24.65 25.49 24.57 24.08 24.11 23.91 LLL_Spermidine_R3 24.16 24.01 23.81 24.00 24.60 21.33 23.99 18.38 24.10 24.54 24.01 24.81 23.94 20.31 24.49 24.49 24.18 24.46 24.38 24.18 LLL_Spermine 19.22 17.69 18.75 16.31 18.68 18.27 17.50 17.49 18.95 19.42 18.69 18.10 17.92 17.30 15.47 LLL_Sphingosine_R1 16.96 16.70 16.28 16.61 14.63 17.50 17.47 16.38 14.22 LLL_Sphingosine_R2 18.90 17.49 18.73 16.03 19.05 18.30 17.05 18.99 19.31 18.97 18.47 19.57 19.56 18.89 LLL_Squalene 17.19 17.61 18.44 17.98 17.27 16.90 15.78 16.52 15.66 17.33 16.61 16.72 17.46 17.77 17.76 17.45 LLL_Stearic acid_R1 27.36 27.57 27.53 27.45 27.55 27.36 27.66 27.66 27.57 27.59 27.81 27.56 27.61 27.41 27.86 27.78 27.67 27.69 27.95 27.66 27.62 27.67 LLL_Stearic acid_R2 27.31 27.62 27.45 27.37 27.44 27.31 27.42 27.10 27.14 27.09 27.25 27.55 27.14 27.27 27.09 27.20 27.06 27.25 27.53 27.02 20.66 27.21 LLL_Stearic acid_R3 28.05 28.01 27.71 27.91 27.92 27.89 27.67 27.88 27.71 27.48 27.80 27.91 27.82 27.76 27.39 27.80 28.01 27.82 27.89 27.63 27.75 27.76 LLL_Stearic acid_R4 27.43 27.35 27.30 27.23 27.76 25.15 27.36 23.31 27.11 27.35 27.86 27.87 27.69 27.79 27.67 27.38 27.68 27.78 27.56 27.26 LLL_Succinic acid_R1 23.14 23.13 22.12 22.82 22.73 23.10 23.63 23.86 23.38 23.08 23.50 22.41 22.97 25.28 23.41 23.26 23.61 23.91 23.61 22.26 22.55 23.31 LLL_Succinic acid_R2 21.51 22.65 22.30 22.15 21.18 22.04 21.83 21.51 22.11 22.24 21.72 20.76 20.74 21.34 21.16 21.83 21.62 21.30 21.76 22.13 21.87 LLL_Succinic acid_R3 22.81 23.34 22.26 23.36 22.96 23.11 22.95 23.27 23.72 23.05 23.03 23.03 22.97 22.86 22.58 22.88 23.84 23.06 23.34 22.56 22.78 22.42 LLL_Succinic acid_R4 23.94 21.37 20.58 20.58 22.52 19.03 21.40 22.90 20.28 20.49 20.33 21.07 20.75 20.52 20.17 20.31 21.64 20.03 20.77 LLL_Sucrose and similar disaccharides_R1 18.21 19.28 18.24 18.10 17.51 16.73 16.83 16.47 16.02 17.09 15.32 16.06 16.88 15.02 18.01 16.92 16.68 16.88 16.42 17.06 LLL_Sucrose and similar disaccharides_R2 15.07 16.18 15.33 16.06 15.84 16.67 17.00 16.98 16.65 16.85 17.85 20.68 15.74 15.16 16.85 LLL_Sucrose and similar disaccharides_R3 17.80 16.91 16.36 15.99 16.61 15.42 16.06 17.49 16.35 15.49 17.31 17.77 16.97 17.54 15.22 16.71 16.75 16.49 16.18 16.40 16.10 LLL_Sucrose and similar disaccharides_R4 17.35 14.03 17.07 17.93 15.67 15.99 17.29 16.19 16.10 16.43 16.69 15.24 15.82 LLL_Taurine_R1 24.92 25.09 24.85 25.38 25.36 24.44 26.39 26.52 26.49 26.22 25.65 24.96 26.30 25.61 26.10 25.77 25.83 25.71 25.89 24.60 25.80 23.62 LLL_Taurine_R2 26.83 27.41 27.55 27.48 26.84 27.64 26.39 27.24 26.90 27.05 27.24 27.35 27.49 27.62 26.99 27.28 27.32 27.75 27.86 27.70 27.28 LLL_Taurine_R3 26.35 26.06 26.07 26.15 26.15 25.79 25.66 24.25 26.36 22.69 24.97 26.80 24.21 26.18 24.97 26.54 26.35 26.15 26.95 26.30 25.77 26.49 LLL_Taurine_R4 22.77 25.27 25.74 26.25 26.58 22.61 26.00 17.40 25.84 25.90 25.80 25.58 25.44 20.41 24.56 25.71 25.27 25.40 25.62 26.07 LLL_Tetracosanoic acid_R1 15.09 16.31 16.73 16.32 14.79 LLL_Tetracosanoic acid_R2 15.31 14.17 15.45 15.67 15.44 15.62 16.31 16.35 15.49 15.18 LLL_Tetracosanoic acid_R3 14.30 15.68 LLL_Threonic acid/Erythronic acid_R1 17.69 18.34 18.27 19.36 18.66 18.16 18.57 18.15 19.05 18.94 19.84 17.00 18.25 18.48 19.26 18.04 19.50 19.68 19.46 17.92 18.57 LLL_Threonic acid/Erythronic acid_R2 16.83 17.35 16.67 16.89 17.62 16.98 18.53 17.03 17.28 18.57 16.08 17.29 17.26 16.80 15.59 16.32 LLL_Threonic acid/Erythronic acid_R3 18.05 17.67 17.84 17.66 18.00 18.96 17.56 17.68 18.47 16.55 17.79 17.84 17.91 17.46 17.71 17.27 LLL_Threonic acid/Erythronic acid_R4 17.51 17.87 17.60 17.05 17.44 17.12 18.58 17.20 17.37 17.27 17.21 17.11 17.67 LLL_Threonic acid-1,4-lactone 17.74 18.25 17.58 17.79 17.26 18.25 17.90 20.84 18.17 18.09 17.85 LLL_Threonine_R1 23.83 23.86 23.88 24.10 23.76 23.40 24.61 23.36 24.15 24.61 24.14 24.48 24.07 23.97 24.92 24.87 25.23 24.86 24.66 23.98 24.32 23.91 LLL_Threonine_R2 23.03 23.59 23.25 22.66 23.19 22.85 23.29 23.91 22.63 23.75 23.66 23.72 23.01 23.55 22.81 23.44 22.95 23.46 23.08 23.77 23.60 LLL_Threonine_R3 24.21 24.80 24.44 23.34 23.71 24.02 24.77 24.63 24.55 23.08 24.12 23.53 23.04 23.96 23.23 23.57 24.51 23.64 23.74 23.64 23.41 23.76 LLL_Threonine_R4 23.84 24.15 23.41 23.12 24.56 21.48 24.15 19.11 24.47 24.25 23.32 24.34 23.73 22.52 23.50 23.26 23.55 24.37 23.49 24.15 LLL_Thymine_R1 16.24 14.15 15.83 15.76 LLL_Thymine_R2 15.30 16.37 15.20 15.95 14.72 14.90 15.91 15.90 17.49 16.24 LLL_Thymine_R3 14.42 16.21 16.17 LLL_Thymine_R4 15.57 16.13 16.53 17.31 16.66 15.82 16.42 LLL_Thymol_R1 19.30 19.30 19.25 19.65 19.26 19.46 19.47 19.67 LLL_Thymol_R2 18.97 19.05 19.18 19.81 19.25 19.27 LLL_Thymol_R3 19.59 19.68 19.72 19.53 19.49 19.68 19.20 19.51 LLL_Thymol_R4 17.19 19.71 19.87 20.29 19.75 LLL_Tiglic acid_R1 17.37 18.02 17.24 LLL_Tiglic acid_R2 14.57 14.55 14.99 14.10 LLL_Tyrosine_R1 21.40 21.70 21.31 21.46 21.44 21.90 22.65 21.45 22.33 22.19 21.76 21.89 21.46 22.86 21.97 22.71 22.62 22.82 22.49 21.28 21.57 21.62 LLL_Tyrosine_R2 20.51 21.70 21.22 20.57 21.27 21.00 21.11 21.56 21.08 22.59 21.81 21.79 21.73 21.48 20.89 21.11 21.40 21.29 20.95 21.57 21.11 LLL_Tyrosine_R3 21.84 21.76 21.52 21.19 21.07 21.65 22.12 21.83 22.91 22.54 21.94 20.73 21.07 21.83 21.48 21.68 23.17 21.43 21.06 21.14 21.03 20.70 LLL_Tyrosine_R4 20.60 21.45 20.43 21.03 22.18 21.53 16.08 22.87 22.17 21.58 22.26 22.12 19.56 21.78 21.19 21.21 22.15 21.44 21.35 LLL_Uracil_R1 20.01 20.07 19.79 21.40 20.91 19.49 21.63 21.46 20.81 21.74 21.28 20.62 20.74 19.67 21.32 20.32 21.86 22.13 21.21 19.31 19.69 20.78 LLL_Uracil_R2 15.22 15.22 15.94 LLL_Uracil_R3 21.51 21.65 17.57 21.22 20.31 22.22 21.16 21.30 22.82 21.10 21.86 20.29 21.31 19.16 20.03 21.09 21.30 21.87 20.67 20.34 21.00 20.77 LLL_Uracil_R4 19.95 19.95 17.40 19.71 19.93 17.44 19.34 17.22 20.19 19.67 19.17 20.58 18.75 20.11 18.18 18.50 17.88 20.91 20.24 19.26 LLL_Urea_R1 25.48 25.02 26.28 24.87 24.61 26.00 25.81 24.31 25.33 26.48 25.50 26.40 26.12 26.52 26.81 25.59 26.41 25.87 26.57 25.50 26.30 26.12 LLL_Urea_R2 26.10 26.29 26.12 25.80 26.12 25.89 26.14 26.52 25.29 26.82 25.77 26.55 25.29 26.59 25.67 26.77 25.84 24.97 26.62 26.43 26.62 LLL_Urea_R3 26.53 26.16 25.88 25.34 25.86 25.69 26.44 26.70 24.81 26.35 25.04 26.41 24.75 25.90 24.45 26.04 25.35 25.34 26.55 25.92 25.23 26.18 LLL_Urea_R4 25.53 25.46 25.28 24.86 26.16 23.06 26.18 20.84 26.31 24.97 24.89 26.12 24.83 25.99 24.79 24.35 25.71 26.01 24.48 26.30 LLL_Uric acid 18.69 15.74 17.30 14.88 15.81 15.48 LLL_Uridine_R1 16.34 17.89 LLL_Uridine_R2 18.84 18.84 18.66 18.70 18.76 18.49 18.63 18.41 18.43 18.73 18.47 LLL_Uridine 5'-monophosphate_R1 17.02 15.94 16.25 17.44 17.60 16.90 15.50 16.83 16.81 15.86 16.49 16.33 16.73 15.51 LLL_Uridine 5'-monophosphate_R2 17.73 17.54 16.04 18.78 18.80 18.68 16.59 18.17 17.49 17.14 16.69 14.71 16.39 17.85 17.35 17.27 18.09 16.81 17.40 17.06 LLL_Uridine 5'-monophosphate_R3 18.58 17.16 17.02 17.46 16.97 16.35 17.66 17.70 16.57 15.77 17.61 16.68 15.64 LLL_Valine_R1 23.17 22.79 23.24 22.69 22.41 23.44 24.07 22.98 23.55 23.93 23.56 23.83 23.17 24.18 23.60 23.63 24.14 24.09 24.11 23.46 23.72 22.77 LLL_Valine_R2 22.45 23.11 23.09 22.63 22.86 22.70 23.05 22.95 22.68 23.43 23.05 23.48 23.17 23.00 22.51 23.22 22.78 22.32 23.15 22.45 23.10 LLL_Valine_R3 23.62 23.75 23.68 23.16 23.00 23.38 23.94 23.53 24.15 23.64 22.96 22.93 22.86 23.27 22.55 23.37 24.18 22.43 23.56 22.45 22.40 22.86 LLL_Valine_R4 22.57 23.45 22.97 22.94 24.05 20.97 23.38 19.35 23.99 23.36 23.18 23.52 23.02 23.05 23.02 22.43 23.45 23.15 22.83 23.39 LLL_Xanthine_R1 16.42 15.97 16.11 15.21 17.92 17.13 18.73 18.14 17.48 17.62 17.49 17.76 17.50 17.04 17.25 18.16 17.72 17.06 LLL_Xanthine_R2 18.21 18.40 17.40 17.51 16.90 18.91 18.59 17.32 17.61 17.06 18.37 16.99 17.40 18.79 17.29 16.71 17.22 16.81 17.03 LLL_Xanthine_R3 15.89 16.79 14.85 Lysine 22.98 23.89 23.51 23.48 23.81 23.42 24.62 23.86 24.72 26.23 24.00 24.15 23.83 24.33 23.24 23.54 23.78 23.09 23.75 24.71 23.44 23.88 Maleic acid 16.30 17.84 18.05 17.61 17.39 17.45 17.87 17.33 17.28 17.53 17.18 17.17 17.26 17.26 17.59 17.04 17.47 17.29 16.96 17.11 Malic acid 22.53 25.82 24.54 24.57 24.14 23.81 24.29 24.65 26.15 24.15 25.21 24.25 25.24 26.14 23.33 25.13 25.56 25.41 25.05 25.32 26.02 24.59 Maltose or similar disaccharide 17.63 21.07 16.54 17.57 15.45 16.48 14.78 18.39 23.68 18.49 20.29 19.82 18.87 18.37 17.67 18.12 20.22 23.45 17.76 24.36 17.99 Maltotriose or similar trisaccharide 22.32 19.70 17.18 17.78 14.66 19.02 21.73 23.54 Mesaconic acid 16.71 19.03 19.24 19.68 18.27 18.34 18.44 18.98 18.91 19.00 17.46 18.75 18.50 Methionine 21.65 20.94 21.32 22.00 22.05 20.94 21.91 21.81 21.22 21.46 21.52 20.40 20.25 20.92 21.07 21.10 Methionine sulfoxide 14.79 14.40 14.88 Methylglutamic acid_R1 21.18 26.18 26.24 23.57 25.91 24.20 26.67 24.85 22.67 25.85 22.11 25.46 23.33 25.85 22.15 23.78 21.32 21.27 25.35 25.18 20.66 24.73 Methylglutamic acid_R2 20.16 20.10 20.61 19.50 19.36 19.66 19.68 20.11 19.04 18.99 19.53 18.48 19.40 19.68 18.06 20.23 19.99 19.54 19.99 19.07 19.59 18.88 Myoinositol_R1 29.00 28.04 27.49 27.81 26.72 28.40 27.22 27.67 28.66 27.29 28.40 26.92 28.40 27.45 28.37 27.62 28.45 28.12 28.19 26.99 28.45 28.08 Myoinositol_R2 26.22 27.51 26.94 26.25 26.24 26.51 26.07 25.88 25.85 26.08 26.60 26.14 27.06 26.16 26.12 26.24 26.27 26.74 26.45 26.40 19.94 26.48 Myoinositol-2-phosphate 20.48 20.14 19.39 19.66 19.99 20.21 20.14 19.71 21.07 20.35 19.43 20.44 20.38 20.13 19.70 20.53 20.92 19.70 20.41 20.70 20.50 20.52 Myristic acid or Pentadecanol 22.61 22.78 22.50 22.58 22.79 22.81 23.08 22.56 22.97 22.32 22.44 22.97 22.90 22.87 22.47 22.62 22.79 22.21 22.96 22.67 22.65 22.65 N-(2-Hydroxyethyl)-beta-alanine 16.60 14.24 16.24 15.07 N-Acetylaspartic acid_R1 16.82 18.05 16.83 16.19 17.56 17.54 16.93 17.14 16.81 17.59 18.02 18.02 17.77 18.07 18.36 17.75 16.67 N-Acetylaspartic acid_R2 16.08 17.63 16.78 16.54 16.65 17.10 16.43 16.72 16.74 17.85 17.76 17.11 16.68 17.52 17.38 17.46 16.03 18.08 N-Acetylneuraminic acid 22.02 21.08 21.30 19.73 20.40 20.99 20.79 20.69 21.15 21.01 20.84 Neohesperidin or similar flavonone 16.02 16.18 15.61 16.85 16.68 Nicotinamide 19.76 21.45 20.21 21.40 21.49 21.81 21.99 21.10 22.29 21.75 21.50 21.22 21.80 21.32 21.26 21.17 21.54 21.11 21.46 21.13 21.69 21.69 N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine 21.90 24.30 24.46 23.17 24.87 22.76 25.42 24.48 24.10 23.04 22.97 23.65 22.78 23.59 22.85 23.36 21.75 21.58 23.69 23.85 22.61 23.34 Nonadecanoic acid/1-Eicosanol 16.09 16.17 16.50 16.23 16.59 15.93 17.22 Nonanoic acid 18.89 18.71 19.10 18.83 18.81 19.16 18.44 18.95 18.80 18.36 18.60 18.93 18.84 19.08 18.42 18.67 19.50 18.71 18.80 18.80 18.71 18.48 Norepinephrine 16.51 16.03 16.58 17.25 16.73 17.53 17.28 N-tau-Methylhistidine 15.56 15.40 17.19 19.22 16.99 16.51 16.30 17.20 17.33 17.99 17.29 16.97 Oleic acid 24.28 25.94 25.67 25.81 25.36 26.08 26.28 25.34 26.13 25.15 25.44 25.47 25.39 25.13 25.19 25.22 25.64 25.02 25.51 25.58 25.44 25.49 O-Methylphosphate 22.84 24.63 24.68 24.98 25.10 25.00 24.94 24.70 25.32 24.98 25.01 24.93 25.13 25.10 24.87 24.99 25.15 24.95 25.20 25.11 25.09 25.07 Ononitol or similar methoxyinositol 19.82 20.30 19.63 19.76 19.70 19.55 19.86 19.47 20.76 20.64 19.06 20.20 20.50 20.00 20.14 20.15 20.09 19.76 20.67 20.36 19.36 O-Phosphocolamine 24.73 23.45 23.38 23.14 23.97 23.19 24.15 24.23 24.91 24.92 24.90 24.90 25.13 25.52 24.77 24.85 24.95 24.90 25.86 25.82 25.51 25.46 Ornithine 20.98 24.61 24.44 24.30 24.89 24.47 25.69 24.98 24.56 26.03 23.67 24.56 23.79 24.98 23.10 24.38 24.24 24.00 24.85 25.20 24.27 24.88 Palmitic acid 27.14 27.67 27.54 27.59 27.58 27.61 27.82 27.31 27.75 27.32 27.35 27.52 27.66 27.54 27.32 27.34 27.51 27.17 27.64 27.49 27.46 27.45 Palmitoleic acid 16.92 20.00 19.90 19.75 18.31 20.67 20.71 18.77 20.97 18.89 19.73 19.34 20.68 18.68 18.82 18.79 19.91 18.63 19.48 19.70 19.75 19.73 Pantothenic acid 19.66 18.76 16.76 19.56 18.57 20.12 18.92 18.66 19.64 17.40 18.58 17.57 19.62 18.25 19.32 17.71 18.35 19.30 19.83 17.87 19.23 p-Cresol 21.71 18.34 18.67 16.65 18.27 18.77 18.64 18.29 18.74 Pentadecanoic acid/1-Hexadecanol 20.45 20.16 19.03 18.83 19.21 19.42 18.73 21.12 18.79 19.01 19.47 18.92 19.18 19.17 20.52 17.21 19.45 19.57 19.23 Pentitols_R1 19.51 23.59 23.11 22.55 22.54 21.58 22.68 22.61 23.47 22.75 22.29 22.76 23.19 22.46 20.95 23.08 22.58 22.25 23.36 22.82 21.70 22.44 Pentitols_R2 19.72 20.74 20.75 20.16 20.14 20.23 21.07 20.48 19.53 20.18 20.01 18.94 19.71 18.95 19.87 19.67 19.95 20.01 19.44 19.25 19.44 Pentonic acids 21.36 20.97 21.48 20.70 21.10 21.25 21.66 21.26 21.20 21.73 21.36 Phenol 19.38 19.50 18.91 18.69 18.99 18.78 18.31 18.26 18.44 18.65 18.75 18.50 18.69 18.72 18.92 18.80 18.57 Phenylalanine_R1 23.43 24.13 23.61 23.18 23.72 23.10 24.30 22.97 24.05 23.92 23.06 23.42 22.90 23.67 22.64 23.26 22.87 22.75 23.28 23.51 22.96 23.16 Phenylalanine_R2 22.53 23.03 22.62 22.27 23.67 20.52 23.17 23.52 22.90 22.52 23.67 22.67 22.15 22.40 22.12 22.91 23.39 22.45 23.01 Phosphoenolpyruvic acid 16.81 15.39 16.71 17.48 16.46 Phosphoric acid 27.88 28.14 27.99 28.07 28.11 28.13 28.12 28.60 28.82 28.13 28.17 28.02 28.46 28.25 28.02 28.12 28.22 27.93 28.44 28.38 28.23 28.09 Phytosphingosine 16.39 16.20 13.83 15.87 15.98 17.23 17.86 17.49 17.12 17.20 16.35 17.09 17.37 Pinitol or similar methoxyinositol 17.97 16.94 17.53 16.91 17.41 17.24 17.04 17.10 16.78 16.74 17.47 16.17 17.09 16.07 16.87 17.81 18.40 16.69 15.46 18.24 Pipecolic acid 17.69 18.30 18.87 18.29 18.41 17.65 19.24 18.10 17.57 17.56 Proline 23.29 25.14 24.87 24.79 25.51 24.29 25.47 24.96 25.22 26.53 23.76 24.63 24.36 25.28 23.52 24.32 23.97 23.98 25.06 25.04 24.50 24.75 Pseudouridine 16.64 15.79 15.47 15.46 15.87 16.84 16.50 16.28 15.13 16.01 16.98 16.92 15.69 Putrescine 20.93 22.24 22.66 21.41 22.92 20.62 22.49 22.37 25.51 24.50 22.60 21.61 20.37 23.78 22.16 23.36 21.37 20.11 21.41 23.09 22.04 22.25 Pyridine-2,6-dicarboxylic acid 14.44 18.43 18.77 18.59 18.59 18.58 18.52 18.47 18.63 18.50 18.75 19.08 18.85 18.53 18.57 17.93 19.09 18.52 18.67 19.38 Pyrophosphate 18.35 20.42 19.94 20.55 20.87 20.35 18.94 19.31 20.31 19.74 19.37 20.90 20.29 20.77 19.26 20.93 21.15 19.20 21.49 21.05 20.48 20.82 Pyruvic acid 23.88 23.46 23.72 22.96 23.76 23.95 23.68 22.71 23.60 22.95 23.16 23.29 23.35 23.14 23.19 23.19 23.16 23.06 23.99 23.03 23.37 23.40 Quinolinic acid 19.59 17.92 18.99 19.32 18.57 19.02 19.49 20.54 20.09 17.74 19.72 19.03 Ribulose-5-phosphate 19.88 26.92 25.43 26.38 24.62 26.13 23.65 22.77 26.60 22.05 25.37 23.93 25.92 24.32 23.42 23.84 24.55 24.25 24.12 23.53 24.06 22.92 Sarcosine 18.88 19.00 18.80 18.28 21.92 18.19 21.33 21.43 19.47 22.31 17.67 20.47 21.00 15.90 19.93 19.05 18.28 21.28 19.31 21.34 Serine 24.44 27.07 26.67 26.92 26.05 25.91 26.62 27.01 27.31 25.84 26.09 25.99 25.89 25.78 25.39 26.61 26.27 26.64 26.72 27.30 26.77 27.11 Serotonin_R1 18.83 18.74 17.65 19.24 19.85 18.85 18.62 18.60 19.50 17.38 Serotonin_R2 14.74 14.24 14.08 Serotonin_R3 19.57 18.18 20.80 19.27 19.18 18.92 20.40 21.26 Spermidine_R1 24.09 24.35 24.83 24.73 25.00 24.48 25.35 25.04 25.51 24.92 25.36 25.45 24.69 25.61 24.84 25.36 24.62 24.61 25.65 25.35 25.23 25.17 Spermidine_R2 17.57 18.02 15.24 17.55 18.36 17.27 17.78 18.81 16.60 17.15 19.00 14.92 15.73 17.06 17.06 17.58 17.38 16.75 Spermidine_R3 18.17 20.02 20.79 19.87 20.77 20.23 20.28 20.72 20.13 20.43 20.11 19.82 20.39 20.33 20.76 20.19 20.32 20.49 21.22 20.52 19.55 18.84 Spermidine_R4 18.68 16.49 17.17 18.16 18.14 19.22 18.17 18.25 18.28 19.43 18.70 19.91 20.03 18.02 18.21 19.63 19.77 19.02 20.22 19.24 18.92 18.82 Sphingosine 19.03 17.42 16.95 16.10 18.09 16.93 15.85 17.29 15.67 15.61 17.25 15.76 Squalene 19.08 18.33 17.73 17.99 19.10 17.12 17.39 18.56 17.77 17.19 18.44 18.49 18.37 18.14 17.26 Stearic acid 27.85 28.12 28.05 28.19 28.27 28.22 28.40 28.07 28.41 28.13 28.12 28.26 28.37 28.21 28.13 28.11 28.25 27.97 28.37 28.37 28.17 28.20 Succinic acid 22.51 25.52 24.86 24.32 25.10 23.88 24.69 23.94 25.86 24.89 24.06 23.54 24.72 25.43 23.07 25.07 25.13 23.76 25.00 25.58 24.88 24.27 Sucrose and similar disaccharides 17.96 17.70 16.59 17.68 16.90 16.66 16.61 17.09 16.67 17.12 16.82 15.77 15.87 18.34 16.72 18.11 16.91 16.97 16.33 17.02 Tartronic acid 16.42 14.86 15.09 Taurine 25.44 23.89 23.67 22.98 23.95 22.89 23.96 22.54 24.12 23.05 22.57 24.08 22.83 22.61 21.70 23.56 22.87 23.31 22.15 23.10 22.36 22.52 Tetracosanoic acid 15.69 15.39 15.84 Threonic acid/Erythronic acid 20.03 19.29 18.00 19.73 17.25 19.41 17.82 18.57 18.21 16.36 18.66 17.75 16.09 18.10 17.94 17.20 Threonic acid-1,4-lactone 16.20 18.93 18.92 18.76 19.11 18.65 Threonine 24.33 25.56 25.37 24.60 25.32 24.76 25.80 25.01 25.78 25.33 24.65 25.12 24.29 24.31 23.96 24.29 23.76 24.04 24.61 25.37 24.46 25.09 Thymine 15.43 18.33 16.59 17.23 17.26 17.20 17.20 18.98 17.41 18.45 16.64 18.07 19.28 18.24 18.64 18.28 18.65 18.10 18.19 18.90 17.54 Thymol 19.64 19.63 19.82 Tiglic acid 15.06 14.94 14.45 14.25 15.08 15.33 15.21 15.36 14.33 15.28 15.63 Tryptophan 22.17 24.11 22.13 22.80 23.21 25.01 21.96 22.41 22.12 21.91 21.92 Tyrosine 21.69 22.89 21.95 22.02 21.84 22.09 22.42 21.48 23.34 23.77 22.66 22.55 22.33 22.20 21.94 21.46 22.34 21.75 21.70 22.01 22.03 21.78 Uracil 19.09 21.53 21.24 21.53 20.48 21.31 22.59 20.47 22.61 20.81 21.45 20.80 21.02 20.35 20.66 20.69 18.56 18.35 19.50 21.31 21.09 21.49 Urea 26.50 26.86 26.44 25.75 26.54 25.97 26.97 26.68 25.65 27.16 25.20 26.60 25.77 26.78 24.81 26.74 25.33 25.40 26.88 26.62 25.27 26.45 Uric acid 21.25 20.69 20.17 20.54 20.42 21.15 19.68 21.99 21.02 20.11 19.72 20.55 20.97 19.01 20.66 20.63 20.93 20.44 21.06 20.56 19.77 Uridine 19.70 18.70 18.91 20.16 18.78 20.72 19.57 Uridine 5'-monophosphate 15.49 19.47 19.14 19.75 20.12 19.08 19.35 19.52 20.21 18.85 18.09 20.10 19.53 20.11 19.09 19.79 19.97 17.94 20.61 20.17 19.65 19.99 Valine 23.50 24.42 23.91 23.95 24.02 23.81 24.36 23.33 24.48 24.57 23.48 24.10 23.79 23.65 23.01 23.43 23.50 22.98 23.82 23.19 23.27 23.47 Xanthine 20.71 20.11 19.36 19.71 20.23 22.16 19.40 20.89 20.88 19.61 20.19 19.40 19.72 18.62 16.67 18.20 19.89 19.95 19.60 20.21 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention times Reverse SimPeak LogAbund % CV Count CAS 2-Deoxyribose-5-phosphate 18.4437 70 295 17.050918 2.9 5 102916-66-5 N-Acetylglucosamine 19.1339 75.5 306 20.076088 5.2 13 7512-17-6 1,2-Propanediol 5.812 82.4 5 24.108316 4.9 21 57-55-6 1,3-Diaminopropane 14.6723 79.6 190 16.588435 5.4 8 109-76-2 1-Indanol 11.0506 82.2 109 23.097521 1.8 6 6351-10-6 1-Monomyristin 21.9964 83.7 358 17.447065 3.6 23 589-68-4 1-Monoolein 24.8045 84.5 398 18.090926 4.7 19 111-03-5 1-Pyrroline-2-carboxylic acid 9.8992 83.6 90 15.81859 4.8 9 2139-03-9 2-Aminoadipic acid 15.4379 93.3 214 26.831996 1.5 23 542-32-5 2-Deoxyglucose-6-phosphate 20.6686 76.4 336 25.03966 6.8 22 33068-19-8 2-Hydroxybiphenyl 14.1112 67 189 26.581757 6.4 23 90-43-7 2-Hydroxybutyric acid 7.71 93.3 41 20.887133 4.5 22 565-70-8 2-Hydroxyglutaric acid 13.8046 92.9 185 18.000328 3.6 9 13095-48-2 2-Hydroxyisobutyric acid 6.76 77.3 28 15.876239 6.3 3 594-61-6 2-Hydroxypyridine 6.4006 98.4 18 22.353853 1.5 23 142-08-5 3- or 4-Methylcatechol 11.5247 71.4 127 17.111101 2 12 452-86-8 3,4-Dihydroxymandelic acid 17.5859 76.6 274 15.379801 7.3 8 14883-87-5 3-Aminoisobutyric acid 8.9666 92.5 66 20.919149 4.6 21 144-90-1 3-Phosphoglyceric acid 16.4026 87.3 236 17.758464 6.8 22 820-11-1 4-Hydroxypyridine 8.1674 84.9 48 17.92356 6.2 9 626-64-2 5,6-Dihydrouracil 12.7659 73.2 141 16.910671 3.4 6 504-07-4 5-alpha-Coprostanol or similar oxysterol 27.6939 60.9 376 20.877047 2 11 80-97-7 5-Aminovaleric acid_R1 14.476 93 186 19.659034 5.5 5 660-88-8 5-Aminovaleric acid_R2 14.6741 76.7 200 14.722203 2.4 7 660-88-8 5'-Deoxy-5'-(methylthio) adenosine 25.0607 78.9 405 17.432245 5.6 19 2457-80-9 5-holesten-3-beta-7-alpha-diol 27.3123 84 421 17.510103 3.4 13 566-26-7 6-Deoxyhexose 15.5275 82 219 17.081405 4.9 6 7658-08-4 6-Hydroxynicotinic acid 13.7026 70.2 182 16.953309 4.8 18 5006-66-6 6-Methyluracil 11.1553 88.3 119 19.45481 4.3 23 626-48-2 7H-Purine 13.5569 83.6 172 15.5323 7.1 5 120-73-0 Acetoacetic acid 9.5564 73.2 77 17.041498 4.8 5 541-50-4 Adenine 17.132 97.9 255 20.968947 2.9 21 73-24-5 Adenosine_R1 23.8895 69.2 345 16.269521 8.7 12 58-61-7 Adenosine_R2 23.888 90.2 386 20.088008 4.1 20 58-61-7 Adenosine-5'-monophosphate 26.8861 94.4 362 22.808858 2.8 22 61-19-8 Adenosine-5-monophosphate 26.8935 96.3 418 23.841681 2.6 22 61-19-8 Alanine 7.368 97 36 25.750059 2.5 22 56-41-7 Alanyl-alanine 14.5252 84.3 198 18.949499 2.5 11 2867-20-1 Aldopentoses 14.9699 94 206 20.843744 6.2 21 147-81-9 Allantoin_R1 17.261 88.9 251 18.2781 3.7 22 97-59-6 Allantoin_R2 17.2599 81.4 261 17.969528 5.5 21 97-59-6 alpha-Monopalmitin 23.5339 99 380 25.297404 0.9 23 542-44-9 alpha-Monostearin 24.969 95.4 401 28.169954 0.7 23 123-94-4 alpha-Tocopherol 27.4856 82.7 368 15.398385 6.3 3 10191-41-0 Aminomalonic acid 12.0905 79.8 140 18.675659 2.4 20 1068-84-4 Anserine 24.2654 93.1 333 20.778742 3.3 21 584-85-0 Arachidic acid/ 1-Heneicosanol 22.4137 84.2 362 19.753418 2.9 20 506-30-9 Arachidonic acid (also Eicosapentaenoic acid) 21.8232 92 356 24.01274 3.6 23 506-32-1 Arginine 16.6426 79.8 234 16.34991 4.8 18 74-79-3 Ascorbic acid 17.8819 71.7 282 17.369631 8 12 50-81-7 Aspartic acid 13.1379 96.5 167 26.020731 10.5 23 56-84-8 Benzoic acid 9.5746 98 78 23.978864 0.2 23 65-85-0 Benzyl alcohol 8.2012 87.1 50 18.91847 3.9 18 100-51-6 beta-Alanine 11.9922 97.4 139 22.680378 3.6 22 107-95-9 beta-Glycerolphosphate 15.5079 86.1 218 19.94195 3.8 21 819-83-0 beta-Hydroxybutyric acid 8.224 95.3 51 21.770676 3.7 22 150-83-4 beta-Monopalmitin 23.2715 96.1 375 19.433669 2.1 23 23470-00-0 beta-Monostearin 24.7174 95.7 396 22.726607 2 23 31566-31-1 beta-Sitosterol 28.9649 82.2 430 17.191665 6.6 13 19044-06-5 Campesterol 28.3211 90.9 429 19.9675 6 21 474-62-4 Carnosine 24.6556 74.9 395 16.699163 7.4 14 305-84-0 Cholesterol 27.6035 94.6 423 29.720416 0.5 22 57-88-5 Citric acid/isocitric acid 16.5476 74.9 241 20.571609 3.4 15 5949-29-1 Creatinine 13.587 95.2 180 24.060075 5.4 21 60-27-5 Cysteinesulfinic acid 15.0529 91.6 207 20.248707 4.4 21 1115-65-7 Cystine_R1 21.1342 74.7 318 15.644882 9 6 56-89-3 Cystine_R2 20.8908 71.3 340 16.651408 4.4 10 56-89-3 Cytindine-5'-monophosphate 18.6031 92.4 299 18.919501 3.9 5 63-37-6 Decanoic acid 12.4021 82.3 146 17.217425 5 18 334-48-5 Dehydroalanine (possibly from cysteine) 8.7775 90 62 18.885722 2.6 20 52-90-4 Dehydroascorbic acid 16.8737 96.5 249 24.989269 2.1 22 490-83-5 Dihydroxyacetone phosphate_R1 15.8546 64.3 218 20.047073 1.1 6 62147-49-3 Dihydroxyacetone phosphate_R2 15.8566 73.4 207 19.829729 1.8 14 62147-49-3 Docosahexaenoic acid 23.3483 94.9 376 19.9665 3.8 22 6217-54-5 Docosanoic acid 23.9646 81.5 387 15.743135 4.9 17 112-85-6 Dopamine/5-Hydroxylysine 19.1346 69.8 288 14.876293 5.5 8 51-61-6 Erythritol/Theitol 12.9478 87.1 161 17.652379 3.2 17 149-32-6 Ethanolamine 9.7889 93.1 81 23.128573 3.2 22 141-43-5 Flavonoid or short-chain cholesterol ester 26.037 74 413 14.754603 3.9 6 480-18-2 Fructose or similar ketohexose_R1 17.0861 84.8 246 16.844421 5.8 17 57-48-7 Fructose or similar ketohexose_R2 17.0844 80.1 254 16.82348 11.3 21 57-48-7 Fructose or similar ketohexose_R3 17.0874 82.9 233 16.556048 13.9 18 57-48-7 Fructose-6-phosphate_R1 21.1858 70.1 319 17.014132 6.6 14 643-13-0 Fructose-6-phosphate_R2 21.1855 72.4 345 19.799409 5.9 21 643-13-0 Fructose-6-phosphate_R3 21.1833 66.2 319 17.588758 4.4 5 643-13-0 Fumaric acid 10.9562 97.2 114 20.749435 3.7 22 110-17-8 gamma-Aminobutyric acid 13.2932 92.8 158 21.043385 6.4 21 56-12-2 gamma-Hydroxybutyric acid 9.3518 74.8 76 16.179561 6.8 4 502-85-2 gamma-Linolenic acid 20.5155 65 334 25.032722 1.5 5 506-26-3 Gentisic acid 16.5125 82.5 240 22.426029 8.3 21 490-79-9 Gluconic acid or similar sugar acid 18.0468 96.3 287 23.837793 2.7 21 526-95-4 Glucose and other aldohexoses 17.5557 96.9 273 26.594029 5.6 22 50-99-7 Glucose-6-phosphate or similar_R1 21.2945 85.3 320 17.67138 8.2 7 56-73-5 Glucose-6-phosphate or similar_R2 21.2908 87.9 347 21.389258 7.7 7 56-73-5 Glucose-6-phosphate or similar_R3 21.2964 87 313 17.718915 5.4 4 3672-15-9 Glutamic acid 14.357 92.9 194 26.379636 8.9 23 56-86-0 Glutamine 16.0906 98 231 25.262999 2.7 22 56-85-9 Glutathione (reduced) 20.0034 91.3 323 18.521975 3.2 9 70-18-8 Glyceric acid 10.6363 74.4 110 19.928093 1.6 20 473-81-4 Glycerol 9.848 78.3 85 26.05871 3.3 23 56-81-5 Glycerol 1-phosphate 15.9179 97 226 26.620013 9 23 34363-28-5 Glycine 10.3568 94.4 102 26.150369 9.1 23 56-40-6 Glycolic acid 6.9532 80.5 29 19.687113 1.7 19 79-14-1 Glycylglycine 16.4867 65 229 18.040572 1.2 3 556-50-3 Glyoxylic acid 5.6994 80.1 2 22.357453 0.2 23 563-96-2 Guaiacol 9.4712 65.2 75 18.712492 4.2 4 90-05-1 Guanine_R1 19.623 88.7 316 17.800655 3.7 22 73-40-5 Guanine_R2 19.6254 80 279 14.742916 1.9 9 73-40-5 Guanosine 24.8729 84.7 400 19.135541 8.1 18 118-00-3 Heptadecanoic acid/Octadecanol 19.9554 91.5 322 17.059934 6 23 112-92-5 Hippuric acid 16.8917 91.2 250 19.853904 4.8 17 495-69-2 Histamine 17.1984 92.9 259 20.233804 4.1 17 51-45-6 Histidine 17.6253 93.6 275 21.766078 3 22 5934-29-2 Homoserine_R1 14.9142 78.7 197 20.579435 1.9 3 672-15-1 Homoserine_R2 14.9128 77.8 204 20.932716 1.8 4 672-15-1 Hydroquinone 11.6696 86 122 14.538693 6.5 3 123-31-9 Hydroxyprolines 13.2192 97.6 170 22.42921 1.8 22 51-35-4 Hypotaurine 14.1436 97.2 190 23.230266 3.9 22 300-84-5 Hypoxanthine_R1 16.4706 95.7 239 20.623113 4.6 18 68-94-0 Hypoxanthine_R2 16.4715 95.1 228 20.451904 5.9 21 68-94-0 III_5,6-Dihydrouracil 12.7624 73.4 149 17.648894 3.3 17 504-07-4 III_Adenosine_R1 23.8866 65.6 337 15.624108 2.3 7 58-61-7 III_Adenosine_R2 23.8902 69.3 347 16.443101 4.6 3 58-61-7 III_Allantoin_R1 17.2619 86.5 238 17.420792 4.1 21 97-59-6 III_Allantoin_R2 17.2573 83.8 251 17.367968 4.2 21 97-59-6 III_alpha-Tocopherol_R1 27.472 79.1 364 16.339561 6.9 9 10191-41-0 III_alpha-Tocopherol_R2 27.4742 88 372 16.609132 2.5 6 10191-41-0 III_Arginine_R1 16.6398 79.8 234 16.20515 4.4 21 74-79-3 III_Arginine_R2 16.642 74.6 234 14.504048 2.4 5 74-79-3 III_Cystine_R1 21.1314 77.2 310 16.314725 7.7 4 56-89-3 III_Cystine_R2 21.1334 78.2 318 16.266281 8.7 6 56-89-3 III_Dihydroxyacetone phosphate 15.8483 66.4 216 19.650108 3.7 11 62147-49-3 III_Dopamine/5-Hydroxylysine 19.1321 68.8 288 14.221925 3 6 51-61-6 III_Fructose or similar ketohexose_R1 17.0822 83.8 245 16.199871 4.9 20 57-48-7 III_Fructose or similar ketohexose_R2 17.0845 79.8 246 15.524558 5.5 13 57-48-7 III_Fructose-6-phosphate 21.1846 69.2 311 17.28002 4.4 9 643-13-0 III_gamma-Aminobutyric acid_R1 13.2928 80.5 157 17.788013 4.6 11 56-12-2 III_gamma-Aminobutyric acid_R2 13.2899 90.3 165 21.062549 6.8 19 56-12-2 III_Homoserine_R1 14.9137 82.4 185 20.995166 2.8 7 672-15-1 III_Homoserine_R2 15.057 69.4 201 16.466033 8.8 5 672-15-1 III_Methionine sulfoxide_R1 17.0048 73.2 232 14.857517 3.9 5 3226-65-1 III_Methionine sulfoxide_R2 17.0015 74 245 15.261952 5.4 7 3226-65-1 III_N-(2-Hydroxyethyl)-beta-alanine_R1 13.9719 65.5 179 15.063061 3.5 6 5458-99-1 III_N-(2-Hydroxyethyl)-beta-alanine_R2 13.9721 71 175 15.201826 4 8 5458-99-1 III_N-Acetylaspartic acid 14.8822 74.6 194 17.509663 6.1 13 997-55-7 III_Phytosphingosine 23.8053 80.3 335 16.187177 5.7 11 554-62-1 III_Spermine 24.7469 85.9 346 19.545345 5.3 21 71-44-3 Inosine 23.3983 98.5 377 25.007162 5.3 22 58-63-9 Inosine 5'-monophosphate 26.3976 89.7 415 19.683743 4.7 21 131-99-7 Isoleucine/Leucine 10.1531 98.3 95 23.093104 1.9 22 443-79-8 Isosorbide 13.0181 76.6 153 15.163283 3.4 7 652-67-5 Itaconic acid 10.8337 86.2 113 19.370714 7.3 10 97-65-4 JJJ_1-Pyrroline-2-carboxylic acid_R1 9.9043 81 86 15.46688 3.3 6 2139-03-9 JJJ_1-Pyrroline-2-carboxylic acid_R2 9.9023 81.2 86 15.482763 4.1 11 2139-03-9 JJJ_Adenosine-5'-monophosphate 26.8938 91.6 347 20.259216 4.7 21 61-19-8 JJJ_Glucose-6-phosphate or similar_R1 21.2982 92.6 303 19.276159 12.1 20 3672-15-9 JJJ_Glucose-6-phosphate or similar_R2 21.2942 92.4 322 18.196922 7.2 5 3672-15-9 JJJ_Pentitols 15.4518 88.8 200 18.748623 2.1 4 87-99-0 Ketopentose-5-phosphate 19.4012 84.6 310 17.315678 3.3 16 60802-29-1 Kynurenine 20.2476 78.8 307 16.208134 4.6 6 2922-83-0 Lactic acid 6.7027 94.3 24 26.368713 8.1 23 79-33-4 Lanosterol 28.9999 71.8 431 16.248565 14.6 4 79-63-0 Lauric acid 14.4003 66.5 196 17.778651 4.3 6 143-07-7 Leucine 9.8483 80.8 86 25.08154 1.8 22 61-90-5 Linoleic acid 20.4588 94.5 331 25.19002 3.7 23 60-33-3 LLL_1,2-Propanediol_R1 5.8117 82.2 4 24.218165 4.8 22 57-55-6 LLL_1,2-Propanediol_R2 5.8097 79.5 4 21.865261 3.4 21 57-55-6 LLL_1,2-Propanediol_R3 5.8076 83 4 24.786858 3.3 21 57-55-6 LLL_1,2-Propanediol_R4 5.811 84 4 26.210654 3.8 20 57-55-6 LLL_1-Monomyristin_R1 21.9988 81.5 328 16.46969 1.9 15 589-68-4 LLL_1-Monomyristin_R2 21.9989 84.7 312 16.029428 5.9 17 589-68-4 LLL_1-Monomyristin_R3 21.9934 83.6 322 16.807568 2.8 20 589-68-4 LLL_1-Monomyristin_R4 21.9971 81.3 330 16.578429 7.2 19 589-68-4 LLL_1-Monoolein_R1 24.8108 73.2 353 15.119562 7.2 16 111-03-5 LLL_1-Monoolein_R2 24.8087 66.4 337 16.268882 11.1 5 111-03-5 LLL_1-Monoolein_R3 24.8051 75.4 347 15.745253 5.2 17 111-03-5 LLL_1-Monoolein_R4 24.8069 79.9 356 16.376772 8.4 14 111-03-5 LLL_2-Aminoadipic acid_R1 15.4114 92 207 26.734107 0.4 23 542-32-5 LLL_2-Aminoadipic acid_R2 15.4174 92 197 26.428158 0.5 23 542-32-5 LLL_2-Aminoadipic acid_R3 15.404 92 206 26.673834 0.4 23 542-32-5 LLL_2-Aminoadipic acid_R4 15.4221 77 209 23.557242 5.7 23 542-32-5 LLL_2-Deoxyglucose-6-phosphate_R1 20.6667 69.2 313 21.565974 6.3 22 33068-19-8 LLL_2-Deoxyglucose-6-phosphate_R2 20.6642 70.7 305 21.898068 3.3 22 33068-19-8 LLL_2-Deoxyglucose-6-phosphate_R3 20.668 69.8 313 21.600218 5.1 20 33068-19-8 LLL_2-Hydroxybiphenyl_R1 14.1131 65.3 176 22.198899 5.2 21 90-43-7 LLL_2-Hydroxybiphenyl_R2 14.1077 63 172 19.080622 9.8 6 90-43-7 LLL_2-Hydroxybiphenyl_R3 14.1069 66.7 181 23.361709 6.1 22 90-43-7 LLL_2-Hydroxybiphenyl_R4 14.1096 65.9 178 22.52011 8 22 90-43-7 LLL_2-Hydroxybutyric acid_R1 7.7125 88.2 40 19.157238 8 11 565-70-8 LLL_2-Hydroxybutyric acid_R2 7.7098 90.7 41 19.787988 2.1 18 565-70-8 LLL_2-Hydroxybutyric acid_R3 7.707 90.2 43 19.263912 5.4 21 565-70-8 LLL_2-Hydroxybutyric acid_R4 7.7087 92 41 20.109099 3.1 16 565-70-8 LLL_2-Hydroxyglutaric acid_R1 13.804 96 171 18.507697 2.7 7 13095-48-2 LLL_2-Hydroxyglutaric acid_R2 13.8081 96.6 167 20.072919 3.9 20 13095-48-2 LLL_2-Hydroxyglutaric acid_R3 13.8022 95 177 18.342354 3.6 17 13095-48-2 LLL_2-Hydroxyglutaric acid_R4 13.8046 91.8 173 17.528876 2.6 13 13095-48-2 LLL_2-Hydroxypyridine_R1 6.4006 98.6 17 22.30858 1.4 23 142-08-5 LLL_2-Hydroxypyridine_R2 6.3986 98.4 16 22.34137 1.2 22 142-08-5 LLL_2-Hydroxypyridine_R3 6.3962 98.2 18 22.06641 1.3 23 142-08-5 LLL_2-Hydroxypyridine_R4 6.3973 97.8 18 21.45174 4.1 23 142-08-5 LLL_3- or 4-Methylcatechol_R1 11.5235 70.8 119 17.043846 1 5 452-86-8 LLL_3- or 4-Methylcatechol_R2 11.5251 75.6 122 16.533583 4.3 8 452-86-8 LLL_3- or 4-Methylcatechol_R3 11.5229 72.9 124 17.036394 1.8 8 452-86-8 LLL_3-Aminoisobutyric acid_R1 8.71 75.2 62 18.854301 6.9 18 144-90-1 LLL_3-Aminoisobutyric acid_R2 8.7096 81.4 61 22.318354 5.6 21 144-90-1 LLL_3-Aminoisobutyric acid_R3 8.7084 72.7 61 17.973645 8.2 14 144-90-1 LLL_3-Phosphoglyceric acid_R1 16.4041 84.6 226 16.946645 6.3 21 820-11-1 LLL_3-Phosphoglyceric acid_R2 16.4054 88.6 215 18.689713 9.3 20 820-11-1 LLL_3-Phosphoglyceric acid_R3 16.4009 84.9 227 17.07421 3.4 18 820-11-1 LLL_3-Phosphoglyceric acid_R4 16.4036 88 227 17.846569 5.1 21 820-11-1 LLL_4-Hydroxypyridine_R1 8.1722 80.8 49 17.703162 4 10 626-64-2 LLL_4-Hydroxypyridine_R2 8.1666 88.5 49 16.742589 5.4 19 626-64-2 LLL_4-Hydroxypyridine_R3 8.166 82.9 52 17.539652 1.3 9 626-64-2 LLL_5'-Deoxy-5'-(methylthio) adenosine 25.0614 72.3 361 15.738287 6.3 6 2457-80-9 LLL_5-holesten-3-beta-7-alpha-diol 27.3145 86.6 371 19.070371 4.2 17 566-26-7 LLL_6-Deoxyhexose_R1 15.5283 77.9 212 16.322074 3.4 12 7658-08-4 LLL_6-Deoxyhexose_R2 15.5243 81.3 211 16.766463 5.1 14 7658-08-4 LLL_6-Deoxyhexose_R3 15.527 77.5 213 16.214277 4.7 4 7658-08-4 LLL_6-Hydroxynicotinic acid_R1 13.7029 71.1 168 16.462089 5.2 20 5006-66-6 LLL_6-Hydroxynicotinic acid_R2 13.7003 71.4 174 17.394106 4.5 21 5006-66-6 LLL_6-Hydroxynicotinic acid_R3 13.7021 69 170 17.583597 3.3 18 5006-66-6 LLL_6-Methyluracil_R1 11.1562 90.9 113 18.454062 4.7 22 626-48-2 LLL_6-Methyluracil_R2 11.158 89.6 114 18.336246 1.7 17 626-48-2 LLL_6-Methyluracil_R3 11.1527 92.1 118 18.651407 5.7 19 626-48-2 LLL_6-Methyluracil_R4 11.1543 92.9 114 18.256111 6.9 21 626-48-2 LLL_Acetoacetic acid_R1 9.5565 71 77 15.802956 1.3 5 541-50-4 LLL_Acetoacetic acid_R2 9.5587 69.8 75 15.439354 2.6 4 541-50-4 LLL_Acetoacetic acid_R3 9.5555 69.3 80 15.197848 1.2 3 541-50-4 LLL_Adenine_R1 17.1314 94.9 247 18.467444 4 18 73-24-5 LLL_Adenine_R2 17.1278 91.2 234 17.339029 2.3 4 73-24-5 LLL_Adenine_R3 17.1309 96.2 246 18.734068 2.8 22 73-24-5 LLL_Adenine_R4 17.1293 95 247 18.836826 4.2 11 73-24-5 LLL_Adenosine-5-monophosphate_R1 26.9044 95.1 366 23.024436 2.3 22 61-19-8 LLL_Adenosine-5-monophosphate_R2 26.8906 93.3 369 21.90266 6.8 21 61-19-8 LLL_Alanine_R1 7.3661 97.9 36 25.418761 1.9 22 56-41-7 LLL_Alanine_R2 7.3648 97.9 36 25.356031 1.9 21 56-41-7 LLL_Alanine_R3 7.3628 97.9 38 25.21765 2.1 22 56-41-7 LLL_Alanine_R4 7.3644 97.5 36 24.607072 4.3 22 56-41-7 LLL_Alanyl-alanine_R1 14.5252 83.8 187 18.302205 0.7 6 2867-20-1 LLL_Alanyl-alanine_R2 14.5212 84.4 189 19.031814 1.6 10 2867-20-1 LLL_Alanyl-alanine_R3 14.5247 83.9 186 18.487928 1.7 8 2867-20-1 LLL_Aldopentoses_R1 14.9709 86.1 199 18.171148 4.6 20 147-81-9 LLL_Aldopentoses_R2 14.9674 85.2 199 18.209255 6.9 16 147-81-9 LLL_Aldopentoses_R3 14.9713 84.7 197 17.683779 6.5 13 147-81-9 LLL_Allantoin 17.2599 81.3 251 16.899938 4.6 18 97-59-6 LLL_alpha-Monopalmitin_R1 23.5366 99 341 24.378874 0.9 23 542-44-9 LLL_alpha-Monopalmitin_R2 23.5393 99 327 24.640414 0.9 22 542-44-9 LLL_alpha-Monopalmitin_R3 23.5337 99 333 24.60301 0.9 23 542-44-9 LLL_alpha-Monopalmitin_R4 23.5364 98.6 344 24.202172 5.9 23 542-44-9 LLL_alpha-Monostearin_R1 24.9748 97.3 357 27.917096 0.6 23 123-94-4 LLL_alpha-Monostearin_R2 24.9747 96.6 339 28.228987 0.5 22 123-94-4 LLL_alpha-Monostearin_R3 24.9694 96.7 351 27.930571 0.5 23 123-94-4 LLL_alpha-Monostearin_R4 24.9749 96.7 359 27.43965 5 23 123-94-4 LLL_Aminomalonic acid_R1 12.5081 65.4 137 22.243208 4.5 22 1068-84-4 LLL_Aminomalonic acid_R2 12.5101 62.4 137 19.694179 2.4 21 1068-84-4 LLL_Aminomalonic acid_R3 12.5049 64.5 143 21.940278 2.6 21 1068-84-4 LLL_Aminomalonic acid_R4 12.5074 65.2 139 23.268835 5.4 22 1068-84-4 LLL_Arachidic acid/ 1-Heneicosanol_R1 22.4146 87.6 332 19.508341 2.1 23 506-30-9 LLL_Arachidic acid/ 1-Heneicosanol_R2 22.4162 81.9 316 19.653796 2.4 21 506-30-9 LLL_Arachidic acid/ 1-Heneicosanol_R3 22.4103 87 326 19.577119 2.7 22 506-30-9 LLL_Arachidic acid/ 1-Heneicosanol_R4 22.4139 86.4 334 19.03771 8.4 21 506-30-9 LLL_Arachidonic acid (also Eicosapentaenoic acid)_R1 21.8222 89.2 325 20.660082 2.5 23 506-32-1 LLL_Arachidonic acid (also Eicosapentaenoic acid)_R2 21.825 79.5 309 17.863437 8 21 506-32-1 LLL_Arachidonic acid (also Eicosapentaenoic acid)_R3 21.8196 89.6 320 20.996903 3.2 23 506-32-1 LLL_Arachidonic acid (also Eicosapentaenoic acid)_R4 21.8217 89 329 20.824745 6.8 23 506-32-1 LLL_Ascorbic acid_R1 17.8824 72.1 266 16.906857 7.1 14 50-81-7 LLL_Ascorbic acid_R2 17.8783 78.9 268 18.144006 8.9 9 50-81-7 LLL_Ascorbic acid_R3 17.8802 76.2 268 17.472418 5.5 4 50-81-7 LLL_Aspartic acid_R1 13.1387 96.9 152 25.682086 10 23 56-84-8 LLL_Aspartic acid_R2 13.1385 96.8 152 23.262291 3.6 21 56-84-8 LLL_Aspartic acid_R3 13.1348 97.8 159 26.068063 4.1 22 56-84-8 LLL_Aspartic acid_R4 13.1377 97.1 155 25.605395 10 23 56-84-8 LLL_Benzoic acid_R1 9.5753 98 78 23.8733 0.4 23 65-85-0 LLL_Benzoic acid_R2 9.5749 98 76 23.671691 0.3 22 65-85-0 LLL_Benzoic acid_R3 9.5715 98 81 23.840403 0.2 23 65-85-0 LLL_Benzoic acid_R4 9.5738 98 77 23.506609 4 23 65-85-0 LLL_Benzyl alcohol_R1 8.2017 89.9 50 18.704924 3.4 22 100-51-6 LLL_Benzyl alcohol_R2 8.1969 91.7 53 19.211247 2.5 23 100-51-6 LLL_Benzyl alcohol_R3 8.1976 92 50 20.95727 7.4 23 100-51-6 LLL_beta-Alanine_R1 11.9928 96.6 129 21.392736 4.7 22 107-95-9 LLL_beta-Alanine_R2 11.9942 98 129 24.73596 3.3 21 107-95-9 LLL_beta-Alanine_R3 11.9898 96.1 135 21.154338 2.8 22 107-95-9 LLL_beta-Alanine_R4 11.9925 97.3 131 22.555843 4.8 22 107-95-9 LLL_beta-Glycerolphosphate_R1 15.5106 72.2 211 17.854422 4.9 22 819-83-0 LLL_beta-Glycerolphosphate_R2 15.5092 70.7 202 15.984038 4.4 15 819-83-0 LLL_beta-Glycerolphosphate_R3 15.5069 75 210 17.916501 4.5 20 819-83-0 LLL_beta-Glycerolphosphate_R4 15.5092 79 212 17.425982 4.6 20 819-83-0 LLL_beta-Hydroxybutyric acid_R1 8.2252 88.9 51 20.20682 3.8 22 150-83-4 LLL_beta-Hydroxybutyric acid_R2 8.2257 78.4 51 18.366256 4.5 21 150-83-4 LLL_beta-Hydroxybutyric acid_R3 8.2212 88.1 54 19.864643 2.8 20 150-83-4 LLL_beta-Hydroxybutyric acid_R4 8.2254 88.3 51 19.806129 4.5 20 150-83-4 LLL_beta-Monopalmitin_R1 23.2721 95.4 339 18.411324 1.5 21 23470-00-0 LLL_beta-Monopalmitin_R2 23.2764 94.8 325 18.467478 1.8 22 23470-00-0 LLL_beta-Monopalmitin_R3 23.2742 93.5 331 18.360016 3.9 11 23470-00-0 LLL_beta-Monopalmitin_R4 23.2724 95.1 341 18.658648 5.1 21 23470-00-0 LLL_beta-Monostearin_R1 24.7189 96.3 351 21.570405 1.1 23 31566-31-1 LLL_beta-Monostearin_R2 24.7217 95.2 336 22.731294 1.2 22 31566-31-1 LLL_beta-Monostearin_R3 24.7162 96.7 345 21.778724 1 23 31566-31-1 LLL_beta-Monostearin_R4 24.7192 96 354 21.540819 4.1 22 31566-31-1 LLL_beta-Sitosterol_R1 28.9654 85.8 373 17.509138 5.9 4 19044-06-5 LLL_beta-Sitosterol_R2 28.961 91.5 369 19.4855 7.2 18 19044-06-5 LLL_beta-Sitosterol_R3 28.9681 83.2 379 16.902176 7.7 6 19044-06-5 LLL_Campesterol_R1 28.3206 79.8 372 17.134422 8.3 13 474-62-4 LLL_Campesterol_R2 28.318 91.1 368 20.409775 9.1 21 474-62-4 LLL_Campesterol_R3 28.3225 89.3 378 19.479692 7.7 18 474-62-4 LLL_Carnosine_R1 24.6679 82.2 335 27.248218 5.8 21 305-84-0 LLL_Carnosine_R2 24.6528 67.5 344 15.683356 3.9 4 305-84-0 LLL_Cholesterol_R1 27.6095 95.6 370 29.194463 1 22 57-88-5 LLL_Cholesterol_R2 27.6105 94.1 350 26.847149 6.1 22 57-88-5 LLL_Cholesterol_R3 27.6039 95.1 366 29.327138 1 22 57-88-5 LLL_Cholesterol_R4 27.6063 95 374 29.410997 2.7 22 57-88-5 LLL_Citric acid/isocitric acid_R1 16.5522 96 230 21.950932 2.7 22 5949-29-1 LLL_Citric acid/isocitric acid_R2 16.5538 95.6 218 21.026089 2.4 20 5949-29-1 LLL_Citric acid/isocitric acid_R3 16.5493 91.7 231 21.764209 3.4 22 5949-29-1 LLL_Citric acid/isocitric acid_R4 16.5514 92.2 230 21.427419 6.7 21 5949-29-1 LLL_Creatinine_R1 13.5894 96 166 25.20863 2.9 22 60-27-5 LLL_Creatinine_R2 13.5916 95.4 164 27.258542 0.7 21 60-27-5 LLL_Creatinine_R3 13.586 96 173 25.425348 3.1 22 60-27-5 LLL_Creatinine_R4 13.5881 93.4 169 22.391089 3.7 21 60-27-5 LLL_Cysteinesulfinic acid_R1 15.0538 84.6 201 18.096239 4 8 1115-65-7 LLL_Cysteinesulfinic acid_R2 15.0528 86 201 17.711654 5 8 1115-65-7 LLL_Cysteinesulfinic acid_R3 15.0544 86.8 199 18.011648 4.2 8 1115-65-7 LLL_Cytindine-5'-monophosphate_R1 18.6033 76 282 16.323098 3.5 6 63-37-6 LLL_Cytindine-5'-monophosphate_R2 18.607 85.5 264 17.453327 4.2 21 63-37-6 LLL_Cytindine-5'-monophosphate_R3 18.6041 76.6 280 15.890428 4.1 5 63-37-6 LLL_Cytindine-5'-monophosphate_R4 18.6056 78 284 15.624197 4.5 7 63-37-6 LLL_Decanoic acid_R1 12.4018 81.8 134 15.623289 4.7 13 334-48-5 LLL_Decanoic acid_R2 12.3986 78.2 134 15.703959 5.1 4 334-48-5 LLL_Decanoic acid_R3 12.4017 81.5 140 15.894845 4.2 14 334-48-5 LLL_Decanoic acid_R4 12.4001 83.1 136 15.741867 4 7 334-48-5 LLL_Dehydroalanine (possibly from cysteine)_R1 8.7774 85.6 63 17.628262 4 13 52-90-4 LLL_Dehydroalanine (possibly from cysteine)_R2 8.7774 79.5 62 16.22579 6.9 10 52-90-4 LLL_Dehydroalanine (possibly from cysteine)_R3 8.7761 85.2 65 17.647119 2.8 21 52-90-4 LLL_Dehydroalanine (possibly from cysteine)_R4 8.7778 89.3 62 18.348641 6.2 19 52-90-4 LLL_Dehydroascorbic acid_R1 16.8752 96.8 241 24.897423 2.9 22 490-83-5 LLL_Dehydroascorbic acid_R2 16.876 87 227 19.163464 2.9 21 490-83-5 LLL_Dehydroascorbic acid_R3 16.8716 96.7 241 24.561076 3.4 22 490-83-5 LLL_Dehydroascorbic acid_R4 16.8741 96.8 240 24.309544 4.2 22 490-83-5 LLL_Docosanoic acid_R1 23.9664 84 346 15.824921 3.2 21 112-85-6 LLL_Docosanoic acid_R2 23.9686 70.3 331 14.643322 4.2 3 112-85-6 LLL_Docosanoic acid_R3 23.9656 83.1 338 15.733075 4.9 10 112-85-6 LLL_Docosanoic acid_R4 23.9665 80.1 348 15.512448 5 12 112-85-6 LLL_Erythritol/Theitol_R1 12.9493 86.1 147 17.109238 4 19 149-32-6 LLL_Erythritol/Theitol_R2 12.9505 80.5 149 15.800163 4.2 17 149-32-6 LLL_Erythritol/Theitol_R3 12.9453 85.8 156 17.355699 4.8 16 149-32-6 LLL_Erythritol/Theitol_R4 12.9493 83.4 151 17.162585 4.5 13 149-32-6 LLL_Ethanolamine_R1 9.7897 93 81 23.661876 3.4 22 141-43-5 LLL_Ethanolamine_R2 9.7899 84 79 19.782827 1.9 21 141-43-5 LLL_Ethanolamine_R3 9.7859 93.1 84 23.782779 3.9 22 141-43-5 LLL_Ethanolamine_R4 9.7887 93.2 80 22.848526 3.8 22 141-43-5 LLL_Flavonoid or short-chain cholesterol ester 26.0385 74.9 345 15.556691 4 7 480-18-2 LLL_Fumaric acid_R1 10.9571 95.1 107 18.326471 3.9 17 110-17-8 LLL_Fumaric acid_R2 10.9574 94.7 108 17.673541 3.8 21 110-17-8 LLL_Fumaric acid_R3 10.954 95.5 113 18.61191 3.8 22 110-17-8 LLL_Fumaric acid_R4 10.9563 95.7 108 19.177882 7.8 22 110-17-8 LLL_Gentisic acid_R1 16.511 80.6 229 21.341983 9 17 490-79-9 LLL_Gentisic acid_R2 16.5124 81.3 217 19.275153 4.3 7 490-79-9 LLL_Gentisic acid_R3 16.5091 81.9 230 22.194856 6.5 14 490-79-9 LLL_Gentisic acid_R4 16.5128 84.8 229 25.127589 6.3 20 490-79-9 LLL_Gluconic acid or similar sugar acid_R1 18.0464 82.1 271 18.004298 7.1 16 526-95-4 LLL_Gluconic acid or similar sugar acid_R2 18.0449 78.7 270 18.217931 4.8 14 526-95-4 LLL_Gluconic acid or similar sugar acid_R3 18.0471 76.1 272 17.330076 12.6 7 526-95-4 LLL_Glucose and other aldohexoses_R1 17.5578 97.7 258 23.307596 4.4 22 50-99-7 LLL_Glucose and other aldohexoses_R2 17.5592 97.8 243 23.280932 4.3 21 50-99-7 LLL_Glucose and other aldohexoses_R3 17.5541 97.5 258 22.640066 4.7 22 50-99-7 LLL_Glucose and other aldohexoses_R4 17.5572 97.3 259 23.417928 7.3 22 50-99-7 LLL_Glutamic acid_R1 14.3577 93.9 182 26.043722 8.4 23 56-86-0 LLL_Glutamic acid_R2 14.3499 96.9 177 24.836791 11.1 22 56-86-0 LLL_Glutamic acid_R3 14.3529 94 187 26.282881 9.4 23 56-86-0 LLL_Glutamic acid_R4 14.3527 94.3 183 26.387617 10 23 56-86-0 LLL_Glutamine_R1 16.0909 97.2 223 23.255116 2.3 22 56-85-9 LLL_Glutamine_R2 16.0938 98 211 24.385911 3.1 21 56-85-9 LLL_Glutamine_R3 16.0882 92.8 223 22.049547 5.7 22 56-85-9 LLL_Glutamine_R4 16.0907 92.4 224 22.936158 4.1 20 56-85-9 LLL_Glutathione (reduced)_R1 20.0102 86.7 303 16.710596 7 7 70-18-8 LLL_Glutathione (reduced)_R2 20.0242 88.5 286 17.225556 4.9 15 70-18-8 LLL_Glutathione (reduced)_R3 20.0129 86.3 298 16.777816 4.2 7 70-18-8 LLL_Glutathione (reduced)_R4 20.0118 85.6 303 17.200295 4.6 5 70-18-8 LLL_Glyceric acid_R1 10.6335 65.1 109 19.702427 0.8 7 473-81-4 LLL_Glyceric acid_R2 10.6363 67.5 104 19.460707 4.6 11 473-81-4 LLL_Glycerol_R1 9.8527 78.5 85 24.908363 1.9 23 56-81-5 LLL_Glycerol_R2 9.8527 77.8 84 24.444545 2.8 22 56-81-5 LLL_Glycerol_R3 9.8493 77.7 88 24.695092 2 23 56-81-5 LLL_Glycerol_R4 9.8517 79.2 84 24.890772 3.9 23 56-81-5 LLL_Glycerol 1-phosphate_R1 15.9169 98 219 23.499718 6.6 23 34363-28-5 LLL_Glycerol 1-phosphate_R2 15.9192 97.8 208 23.243987 8.3 22 34363-28-5 LLL_Glycerol 1-phosphate_R3 15.9146 99 219 23.865482 3.1 22 34363-28-5 LLL_Glycerol 1-phosphate_R4 15.9171 98.1 219 23.050735 7.1 22 34363-28-5 LLL_Glycine_R1 10.3566 93.9 98 26.470933 2 22 56-40-6 LLL_Glycine_R2 10.3497 97.5 99 25.631262 7.6 22 56-40-6 LLL_Glycine_R3 10.3492 95.8 103 26.682384 4.1 23 56-40-6 LLL_Glycine_R4 10.3562 92.9 98 25.881154 7.9 23 56-40-6 LLL_Glycolic acid_R1 6.9545 82.4 30 19.277036 4.2 18 79-14-1 LLL_Glycolic acid_R2 6.9538 79.3 30 18.334519 1.9 18 79-14-1 LLL_Glycolic acid_R3 6.9513 82.1 32 18.97373 1.7 18 79-14-1 LLL_Glycolic acid_R4 6.9537 80.2 31 18.594891 2.7 20 79-14-1 LLL_Glyoxylic acid_R1 5.6986 80.6 2 22.371073 0.2 23 563-96-2 LLL_Glyoxylic acid_R2 5.6973 81.1 2 22.180557 0.1 22 563-96-2 LLL_Glyoxylic acid_R3 5.6954 80.5 2 22.34955 0.2 23 563-96-2 LLL_Glyoxylic acid_R4 5.6975 80.8 2 22.172701 1.2 21 563-96-2 LLL_Guaiacol 9.4715 63.8 75 17.605669 9.7 4 90-05-1 LLL_Guanine_R1 19.6236 88.6 298 16.984356 5.4 21 73-40-5 LLL_Guanine_R2 19.6211 85.3 294 15.943963 6 17 73-40-5 LLL_Guanine_R3 19.6234 88 298 16.800616 3.9 20 73-40-5 LLL_Guanosine_R1 24.8712 69.2 355 16.511508 5.4 16 118-00-3 LLL_Guanosine_R2 24.8694 68.3 349 16.387378 5.2 12 118-00-3 LLL_Guanosine_R3 24.8726 74.8 358 17.639065 10.8 4 118-00-3 LLL_Heptadecanoic acid/Octadecanol_R1 19.9562 91.7 302 16.90022 5.3 21 112-92-5 LLL_Heptadecanoic acid/Octadecanol_R2 19.8484 88.6 282 19.836806 1.7 22 112-92-5 LLL_Heptadecanoic acid/Octadecanol_R3 19.8426 89 296 20.389555 1.6 23 112-92-5 LLL_Heptadecanoic acid/Octadecanol_R4 19.8466 88.8 301 20.133492 3.7 22 112-92-5 LLL_Hippuric acid_R1 16.8948 76.8 228 16.216944 6.5 13 495-69-2 LLL_Hippuric acid_R2 16.8921 82.4 241 17.223081 9.2 7 495-69-2 LLL_Histamine_R1 17.1996 98.2 249 22.052619 3.4 22 51-45-6 LLL_Histamine_R2 17.1968 98.5 249 22.697156 3.7 22 51-45-6 LLL_Histamine_R3 17.1987 97.2 249 21.438255 8.4 21 51-45-6 LLL_Histidine_R1 17.628 82.5 259 20.263925 1.8 21 5934-29-2 LLL_Histidine_R2 17.6294 72.5 245 19.950098 2.9 11 5934-29-2 LLL_Histidine_R3 17.6263 73.1 261 20.329841 2.4 19 5934-29-2 LLL_Histidine_R4 17.628 78 260 19.70006 2.7 16 5934-29-2 LLL_Hydroxyprolines_R1 13.2203 98.3 155 22.298812 3.1 22 51-35-4 LLL_Hydroxyprolines_R2 13.2213 97.4 156 21.11462 3.1 21 51-35-4 LLL_Hydroxyprolines_R3 13.2172 98.1 162 22.058641 3.1 22 51-35-4 LLL_Hydroxyprolines_R4 13.2177 96.6 158 21.710846 7.2 22 51-35-4 LLL_Hypotaurine_R1 14.1446 97.2 177 21.779756 3.5 22 300-84-5 LLL_Hypotaurine_R2 14.1464 86.7 174 23.104743 3.6 15 300-84-5 LLL_Hypotaurine_R3 14.1416 96.4 182 22.165604 4.1 22 300-84-5 LLL_Hypotaurine_R4 14.1439 98.5 179 22.716707 5.7 22 300-84-5 LLL_Hypoxanthine_R1 16.4703 97.5 228 21.451812 3.8 22 68-94-0 LLL_Hypoxanthine_R2 16.4724 94.3 216 18.76338 3.7 21 68-94-0 LLL_Hypoxanthine_R3 16.4687 97.7 228 21.701671 4.1 21 68-94-0 LLL_Inosine_R1 23.3981 95.8 340 22.147669 4.9 22 58-63-9 LLL_Inosine_R2 23.4005 84.6 326 18.686289 6.3 21 58-63-9 LLL_Inosine_R3 23.396 95.3 332 22.109523 5.5 22 58-63-9 LLL_Inosine_R4 23.3986 92.5 343 21.098075 8.5 22 58-63-9 LLL_Inosine 5'-monophosphate_R1 26.3966 82.8 365 17.280403 9.4 15 131-99-7 LLL_Inosine 5'-monophosphate_R2 26.3949 82.1 360 17.166897 9.6 16 131-99-7 LLL_Inosine 5'-monophosphate_R3 26.3991 81.1 367 17.325525 7.9 12 131-99-7 LLL_Isoleucine/Leucine_R1 10.153 98.5 92 22.971876 2.3 22 443-79-8 LLL_Isoleucine/Leucine_R2 10.1537 98 93 22.419133 1.6 21 443-79-8 LLL_Isoleucine/Leucine_R3 10.1502 98 97 22.68508 2.4 22 443-79-8 LLL_Isoleucine/Leucine_R4 10.1535 97.5 91 22.281156 5 22 443-79-8 LLL_Itaconic acid 10.8336 90.2 107 19.873574 6.4 13 97-65-4 LLL_Ketopentose-5-phosphate_R1 19.403 78.3 294 16.864732 5.9 12 60802-29-1 LLL_Ketopentose-5-phosphate_R2 19.4037 80.2 273 16.143518 7 8 60802-29-1 LLL_Ketopentose-5-phosphate_R3 19.3993 80.7 290 17.00019 6.4 16 60802-29-1 LLL_Ketopentose-5-phosphate_R4 19.4007 77.7 294 16.378846 3.1 10 60802-29-1 LLL_Lactic acid_R1 6.7031 93.5 24 26.821975 7.4 23 79-33-4 LLL_Lactic acid_R2 6.7007 94.1 24 26.478474 8.3 22 79-33-4 LLL_Lactic acid_R3 6.6996 94.1 26 26.846447 7.9 23 79-33-4 LLL_Lactic acid_R4 6.7004 94.9 26 26.286049 8 23 79-33-4 LLL_Lauric acid_R1 14.7791 85.7 193 16.693463 4 6 143-07-7 LLL_Lauric acid_R2 14.7762 80.3 194 16.224671 7.3 3 143-07-7 LLL_Lauric acid_R3 14.3999 64.3 184 16.630078 1.8 3 143-07-7 LLL_Leucine_R1 9.8481 83.3 84 24.327277 1.3 22 61-90-5 LLL_Leucine_R2 9.8488 85.3 83 23.371879 1.4 21 61-90-5 LLL_Leucine_R3 9.845 81.9 87 24.186176 1.5 22 61-90-5 LLL_Leucine_R4 9.8472 85.7 83 23.900992 2.7 21 61-90-5 LLL_Linoleic acid_R1 20.4604 91.8 310 21.884934 2.7 23 60-33-3 LLL_Linoleic acid_R2 20.4618 90.3 294 21.200611 3.1 22 60-33-3 LLL_Linoleic acid_R3 20.4569 93.5 303 23.204919 2.8 23 60-33-3 LLL_Linoleic acid_R4 20.4591 92 311 21.99631 5.3 22 60-33-3 LLL_Lysine_R1 17.6578 97 260 23.533165 2.8 22 56-87-1 LLL_Lysine_R2 17.6594 97.1 246 22.833387 3.1 21 56-87-1 LLL_Lysine_R3 17.6545 96.8 262 23.193345 2.3 22 56-87-1 LLL_Lysine_R4 17.6559 96.7 261 22.841576 6.5 22 56-87-1 LLL_Maleic acid_R1 10.2964 64.2 96 17.154074 2.1 19 110-16-7 LLL_Maleic acid_R2 10.2971 63.8 97 16.695212 4.4 18 110-16-7 LLL_Maleic acid_R3 10.2936 65.1 102 17.184874 1.7 21 110-16-7 LLL_Maleic acid_R4 10.2952 64.6 96 16.67203 4.8 14 110-16-7 LLL_Malic acid_R1 12.728 94.7 140 22.569531 2.7 22 617-48-1 LLL_Malic acid_R2 12.7292 93.1 142 21.314061 3.2 21 617-48-1 LLL_Malic acid_R3 12.7245 94.7 148 22.794883 2.6 22 617-48-1 LLL_Malic acid_R4 12.7269 94.2 145 22.573853 5.5 22 617-48-1 LLL_Maltose or similar disaccharide_R1 24.625 84.4 350 18.094912 9.8 11 69-79-4 LLL_Maltose or similar disaccharide_R2 24.6233 77.6 334 20.09229 10.5 20 69-79-4 LLL_Maltose or similar disaccharide_R3 24.6159 77.6 343 17.208493 8.8 12 69-79-4 LLL_Maltose or similar disaccharide_R4 24.6221 85 353 18.147783 8.5 18 69-79-4 LLL_Maltotriose or similar trisaccharide_R1 30.5512 85.7 353 19.095361 12.6 18 1109-28-0 LLL_Maltotriose or similar trisaccharide_R2 30.5454 76.8 380 16.926106 7.1 10 1109-28-0 LLL_Methionine_R1 13.152 78.3 153 20.935427 1.6 18 63-68-3 LLL_Methionine_R2 13.1538 81.8 153 20.281374 2.6 20 63-68-3 LLL_Methionine_R3 13.1457 80.2 160 20.670625 2.7 16 63-68-3 LLL_Methionine_R4 13.1507 77.7 156 20.835097 1.9 11 63-68-3 LLL_Methylglutamic acid_R1 15.4442 86.2 199 20.320396 4.9 17 6753-62-4 LLL_Methylglutamic acid_R2 15.4419 86.8 210 20.261718 6.4 21 6753-62-4 LLL_Myoinositol_R1 19.2829 94.7 289 28.217735 8.9 23 87-89-8 LLL_Myoinositol_R2 19.2777 96.8 286 28.373738 8.1 23 87-89-8 LLL_Myoinositol_R3 19.2827 95.4 289 28.074802 8.2 23 87-89-8 LLL_Myoinositol-2-phosphate_R1 22.1216 91 329 19.484145 3 22 103529-92-6 LLL_Myoinositol-2-phosphate_R2 22.1246 90.3 314 19.472081 3 21 103529-92-6 LLL_Myoinositol-2-phosphate_R3 22.1191 92.6 323 20.064853 3.2 22 103529-92-6 LLL_Myoinositol-2-phosphate_R4 22.1216 91.6 331 19.836066 4.7 21 103529-92-6 LLL_Myristic acid or Pentadecanol_R1 16.943 96.6 243 22.329726 1.1 23 544-63-8 LLL_Myristic acid or Pentadecanol_R2 16.9445 96.4 230 22.079689 1.1 22 544-63-8 LLL_Myristic acid or Pentadecanol_R3 16.94 96.8 243 22.405212 1.3 23 544-63-8 LLL_Myristic acid or Pentadecanol_R4 16.9423 96.3 243 22.176473 4.9 23 544-63-8 LLL_N-Acetylneuraminic acid_R1 23.7811 77.6 342 16.882821 3.3 14 131-48-6 LLL_N-Acetylneuraminic acid_R2 23.7766 78.6 334 17.090033 7.3 13 131-48-6 LLL_Nicotinamide_R1 12.7074 95 139 19.884171 3.7 22 98-92-0 LLL_Nicotinamide_R2 12.7079 95.7 141 20.793277 2.4 21 98-92-0 LLL_Nicotinamide_R3 12.7036 95.5 147 20.491188 4.2 21 98-92-0 LLL_Nicotinamide_R4 12.7072 94.2 144 19.977678 6.1 22 98-92-0 LLL_N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine_R1 8.4048 96.9 55 21.791688 2.9 22 100-61-8 LLL_N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine_R2 8.4025 94.4 54 20.518495 3 22 100-61-8 LLL_N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine_R3 8.4017 96.8 58 21.513966 3.1 22 100-61-8 LLL_N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine_R4 8.4035 96.6 54 21.15557 5.6 22 100-61-8 LLL_Nonadecanoic acid/1-Eicosanol_R1 21.5902 75.3 324 15.442513 4.8 13 646-30-0 LLL_Nonadecanoic acid/1-Eicosanol_R2 21.5919 75.9 308 15.286269 4.4 12 646-30-0 LLL_Nonadecanoic acid/1-Eicosanol_R3 21.587 77.7 319 15.919015 6 9 646-30-0 LLL_Nonadecanoic acid/1-Eicosanol_R4 21.5903 75 328 15.229453 4.5 4 646-30-0 LLL_Nonanoic acid_R1 11.1229 84.3 112 17.970961 2.7 22 112-05-0 LLL_Nonanoic acid_R2 11.1232 85 113 17.838648 1.5 20 112-05-0 LLL_Nonanoic acid_R3 11.1179 86.3 117 18.12161 3.1 18 112-05-0 LLL_Nonanoic acid_R4 11.1226 83.9 113 18.091646 4.5 20 112-05-0 LLL_Norepinephrine 19.9093 76 301 15.265486 1.7 5 51-41-2 LLL_N-tau-Methylhistidine 16.4563 72 227 15.511716 2.6 6 332-80-9 LLL_Oleic acid_R1 20.5092 97.3 311 23.274253 1.6 23 112-80-1 LLL_Oleic acid_R2 20.5116 91.4 295 20.375441 4.7 22 112-80-1 LLL_Oleic acid_R3 20.5087 97.7 304 24.040141 2.5 23 112-80-1 LLL_Oleic acid_R4 20.5076 97 312 23.180672 3.9 23 112-80-1 LLL_O-Methylphosphate_R1 8.4781 85.2 56 22.294185 1.8 23 812-00-0 LLL_O-Methylphosphate_R2 8.461 85 55 24.669776 4.5 22 812-00-0 LLL_O-Methylphosphate_R3 8.4756 85.1 59 23.05123 2.1 23 812-00-0 LLL_O-Methylphosphate_R4 8.479 85.1 55 23.177395 3.2 23 812-00-0 LLL_O-Phosphocolamine_R1 16.1793 94.2 225 26.297615 4.4 22 1071-23-4 LLL_O-Phosphocolamine_R2 16.1805 91.9 212 22.040671 2.5 21 1071-23-4 LLL_O-Phosphocolamine_R3 16.1766 94 225 26.28246 2.8 22 1071-23-4 LLL_O-Phosphocolamine_R4 16.1797 94 225 26.596335 5 22 1071-23-4 LLL_Ornithine_R1 16.5636 93.9 231 20.894027 2.7 22 70-26-8 LLL_Ornithine_R2 16.5647 93 219 20.365782 2.7 20 70-26-8 LLL_Ornithine_R3 16.5599 93.6 232 20.855529 2.7 19 70-26-8 LLL_Ornithine_R4 16.5629 92.4 231 21.404602 4.3 19 70-26-8 LLL_Palmitic acid_R1 18.9221 98 285 26.554994 0.9 23 57-10-3 LLL_Palmitic acid_R2 18.9222 97.8 267 26.04124 5.1 23 57-10-3 LLL_Palmitic acid_R3 18.918 98 283 26.90693 1.1 23 57-10-3 LLL_Palmitic acid_R4 18.9212 98 286 26.632247 3.4 23 57-10-3 LLL_Palmitoleic acid_R1 18.7269 80.2 283 16.486483 5.4 13 373-49-9 LLL_Palmitoleic acid_R2 18.7333 72.4 266 15.133336 5.9 5 373-49-9 LLL_Palmitoleic acid_R3 18.7243 80.5 281 16.699649 5.3 20 373-49-9 LLL_Palmitoleic acid_R4 18.7266 80.3 285 16.794279 8.3 21 373-49-9 LLL_Pantothenic acid_R1 18.3417 77.4 277 15.370944 5.9 7 137-08-6 LLL_Pantothenic acid_R2 18.3452 90 262 18.702647 3.2 21 137-08-6 LLL_Pantothenic acid_R3 18.3397 80.5 275 16.103302 7.5 13 137-08-6 LLL_Pantothenic acid_R4 18.3418 79 279 16.149205 7.3 9 137-08-6 LLL_p-Cresol 8.2016 73.1 50 19.063382 1.3 21 95-48-7 LLL_Pentadecanoic acid/1-Hexadecanol_R1 18.0817 69.3 272 16.313197 2.8 18 1002-84-2 LLL_Pentadecanoic acid/1-Hexadecanol_R2 17.9543 89.3 254 18.665147 2.9 21 1002-84-2 LLL_Pentadecanoic acid/1-Hexadecanol_R3 17.952 91.7 269 19.725039 3.6 22 1002-84-2 LLL_Pentadecanoic acid/1-Hexadecanol_R4 17.9532 91.3 270 19.64869 2.2 18 1002-84-2 LLL_Pentitols_R1 15.2958 93.3 204 20.225402 3 22 87-99-0 LLL_Pentitols_R2 15.2972 88.6 205 19.403012 4.3 18 87-99-0 LLL_Pentonic acids_R1 16.1183 76.3 224 15.843004 8.3 9 4172-43-4 LLL_Pentonic acids_R2 16.1134 72.6 224 15.764031 4.4 8 4172-43-4 LLL_Phenol_R1 6.682 97.1 23 21.580873 4.2 22 108-95-2 LLL_Phenol_R2 6.6782 96.6 25 21.044608 1.6 22 108-95-2 LLL_Phenylalanine_R1 14.4667 97 184 23.307411 1.9 22 63-91-2 LLL_Phenylalanine_R2 14.4673 96.8 178 22.964705 1.6 21 63-91-2 LLL_Phenylalanine_R3 14.4633 97 188 23.066307 2.3 22 63-91-2 LLL_Phosphoenolpyruvic acid_R1 14.078 80.8 171 17.733092 4.2 10 138-08-9 LLL_Phosphoenolpyruvic acid_R2 14.0749 74.5 177 16.484714 5 13 138-08-9 LLL_Phosphoric acid_R1 9.813 92 82 26.58707 2.9 23 7664-38-2 LLL_Phosphoric acid_R2 9.8136 91.6 80 26.956782 2.6 22 7664-38-2 LLL_Phosphoric acid_R3 9.807 93.4 85 26.479486 2.5 23 7664-38-2 LLL_Phosphoric acid_R4 9.8145 94.1 81 27.16778 3 23 7664-38-2 LLL_Pipecolic acid_R1 11.1718 92.7 114 18.251712 5.1 6 535-75-1 LLL_Pipecolic acid_R2 11.1717 92.7 115 17.902541 6.6 3 535-75-1 LLL_Pipecolic acid_R3 11.1679 91.8 119 18.070956 5.8 8 535-75-1 LLL_Pipecolic acid_R4 11.1716 92.8 115 17.339596 9.9 4 535-75-1 LLL_Proline_R1 10.2407 99 94 23.601078 1.9 22 147-85-3 LLL_Proline_R2 10.2409 98.8 95 22.958085 1.4 21 147-85-3 LLL_Proline_R3 10.2373 98.9 100 23.573256 1.6 22 147-85-3 LLL_Proline_R4 10.2393 98.4 94 22.497856 5.9 22 147-85-3 LLL_Pseudouridine_R1 21.4322 65.9 321 15.530895 2.3 19 1445-07-4 LLL_Pseudouridine_R2 21.4338 62.1 304 15.108522 2.2 12 1445-07-4 LLL_Pseudouridine_R3 21.429 65.4 315 15.532322 4.2 16 1445-07-4 LLL_Pseudouridine_R4 21.4323 62.7 324 15.46549 3.5 9 1445-07-4 LLL_Putrescine_R1 15.7286 97.6 216 21.495236 4.4 22 110-60-1 LLL_Putrescine_R2 15.7251 97.2 214 21.411406 4.4 22 110-60-1 LLL_Putrescine_R3 15.7276 97.7 217 21.580928 5.4 22 110-60-1 LLL_Pyridine-2,6-dicarboxylic acid_R1 15.6803 67 215 17.570874 2.4 22 499-83-2 LLL_Pyridine-2,6-dicarboxylic acid_R2 15.6789 68 204 17.573505 2.2 20 499-83-2 LLL_Pyridine-2,6-dicarboxylic acid_R3 15.676 65.8 213 17.610481 2.9 22 499-83-2 LLL_Pyridine-2,6-dicarboxylic acid_R4 15.6793 66.1 216 17.258053 2.7 17 499-83-2 LLL_Pyrophosphate_R1 14.7844 90.8 194 17.58293 5.3 11 2466-09-3 LLL_Pyrophosphate_R2 14.7898 98.1 182 24.304221 3.3 21 2466-09-3 LLL_Pyrophosphate_R3 14.7829 94.4 195 18.426955 5.4 19 2466-09-3 LLL_Pyrophosphate_R4 14.7863 95.6 192 19.157516 5.3 20 2466-09-3 LLL_Pyruvic acid_R1 6.666 76 22 23.571066 1.2 23 127-17-3 LLL_Pyruvic acid_R2 6.6638 78.2 23 23.606081 1.9 22 127-17-3 LLL_Pyruvic acid_R3 6.6626 76 24 23.181169 1.2 23 127-17-3 LLL_Pyruvic acid_R4 6.6642 76.9 25 23.360813 3.7 23 127-17-3 LLL_Quinolinic acid_R1 15.5832 75.9 213 17.68353 5 14 89-00-9 LLL_Quinolinic acid_R2 15.5776 72.4 212 17.598032 5 8 89-00-9 LLL_Quinolinic acid_R3 15.5831 80.5 214 19.736066 6.4 21 89-00-9 LLL_Ribulose-5-phosphate_R1 18.9046 81.3 284 19.332605 1.7 9 108321-99-9 LLL_Ribulose-5-phosphate_R2 18.9008 78.2 282 18.880749 12.5 4 108321-99-9 LLL_Sarcosine_R1 7.8926 79.5 44 18.459885 3.2 15 107-97-1 LLL_Sarcosine_R2 7.8928 80 44 18.589991 4.4 4 107-97-1 LLL_Sarcosine_R3 7.8899 75.9 46 17.70777 3.2 16 107-97-1 LLL_Sarcosine_R4 7.891 83.4 45 18.134896 7.5 16 107-97-1 LLL_Serine_R1 11.0547 98 110 24.51057 2.4 22 56-45-1 LLL_Serine_R2 11.0577 98 111 23.803612 1.7 21 56-45-1 LLL_Serine_R3 11.0507 97.9 115 24.05691 2.8 22 56-45-1 LLL_Serine_R4 11.0555 97.3 110 23.871515 5.3 22 56-45-1 LLL_Serotonin 23.0254 73.2 322 14.627707 7.3 6 50-67-9 LLL_Spermidine_R1 20.8092 98 315 24.527134 3.2 22 124-20-9 LLL_Spermidine_R2 20.8059 97.9 307 24.280887 2.4 22 124-20-9 LLL_Spermidine_R3 20.8084 96.2 315 23.63429 6.6 22 124-20-9 LLL_Spermine 24.1275 82.9 349 18.114038 6 17 71-44-3 LLL_Sphingosine_R1 22.5355 80.9 334 16.305728 7.1 9 123-78-4 LLL_Sphingosine_R2 22.5332 92.5 335 18.556915 5.1 16 123-78-4 LLL_Squalene 25.3019 72.7 343 17.154096 4.4 16 111-02-4 LLL_Stearic acid_R1 20.7369 96.9 314 27.588628 0.7 23 57-11-4 LLL_Stearic acid_R2 20.7384 96.9 298 26.958645 5.2 23 57-11-4 LLL_Stearic acid_R3 20.7334 96.7 306 27.757167 0.9 23 57-11-4 LLL_Stearic acid_R4 20.7358 96.7 314 27.264256 3.9 23 57-11-4 LLL_Succinic acid_R1 10.4559 94.2 100 23.025023 5.1 23 110-15-6 LLL_Succinic acid_R2 10.4562 93.5 102 21.702131 2.3 21 110-15-6 LLL_Succinic acid_R3 10.4517 94.6 106 23.008201 1.7 22 110-15-6 LLL_Succinic acid_R4 10.4546 89.8 100 21.148862 5.7 21 110-15-6 LLL_Sucrose and similar disaccharides_R1 23.8601 86.8 344 16.986911 6.1 20 57-50-1 LLL_Sucrose and similar disaccharides_R2 23.8614 85.7 330 16.594005 8.3 15 57-50-1 LLL_Sucrose and similar disaccharides_R3 23.8557 85.1 336 16.568037 4.5 21 57-50-1 LLL_Sucrose and similar disaccharides_R4 23.8568 84.9 346 16.294824 5.7 16 57-50-1 LLL_Taurine_R1 14.922 99 198 25.521706 2.9 22 107-35-7 LLL_Taurine_R2 14.9222 98.6 186 27.295354 1.3 21 107-35-7 LLL_Taurine_R3 14.9187 99 198 25.781458 3.9 22 107-35-7 LLL_Taurine_R4 14.9216 98.5 196 24.7701 8.8 22 107-35-7 LLL_Tetracosanoic acid_R1 25.4167 67.6 362 15.847396 5.4 5 557-59-5 LLL_Tetracosanoic acid_R2 25.4123 63.2 356 15.497523 3.9 10 557-59-5 LLL_Tetracosanoic acid_R3 25.4161 61.3 363 15.146236 4.9 3 557-59-5 LLL_Threonic acid/Erythronic acid_R1 13.3878 89.7 160 18.628109 3.9 21 3909-12-4 LLL_Threonic acid/Erythronic acid_R2 13.3891 82.8 159 17.067999 4.5 16 3909-12-4 LLL_Threonic acid/Erythronic acid_R3 13.3848 86.4 167 17.777258 2.9 16 3909-12-4 LLL_Threonic acid/Erythronic acid_R4 13.3872 85.1 162 17.565843 3.2 14 3909-12-4 LLL_Threonic acid-1,4-lactone 11.2695 82.5 117 18.185616 4.9 13 55220-79-6 LLL_Threonine_R1 11.3979 97.9 117 24.226849 2.1 22 72-19-5 LLL_Threonine_R2 11.3982 97.7 119 23.29509 1.7 21 72-19-5 LLL_Threonine_R3 11.3942 97.8 122 23.896027 2.3 22 72-19-5 LLL_Threonine_R4 11.397 97.8 119 23.52256 5.3 22 72-19-5 LLL_Thymine_R1 11.616 87 120 15.495599 5.9 4 65-71-4 LLL_Thymine_R2 11.7734 75.9 125 15.799635 5.2 10 65-71-4 LLL_Thymine_R3 11.6085 84.3 126 15.60051 6.5 3 65-71-4 LLL_Thymine_R4 11.773 77.8 126 16.701975 5.9 9 65-71-4 LLL_Thymol_R1 10.5831 72.2 102 19.419882 0.9 8 89-83-8 LLL_Thymol_R2 10.5835 71.5 104 19.254084 1.5 6 89-83-8 LLL_Thymol_R3 10.5792 72.8 108 19.549595 0.8 8 89-83-8 LLL_Thymol_R4 10.5811 73.1 102 19.674578 5.9 7 89-83-8 LLL_Tiglic acid_R1 6.4544 80.7 18 17.54038 2.4 3 80-59-1 LLL_Tiglic acid_R2 6.9756 83 33 14.374797 3.5 5 80-59-1 LLL_Tyrosine_R1 17.8344 98.2 264 21.948901 2.5 22 60-18-4 LLL_Tyrosine_R2 17.8353 97.7 251 21.321093 2.2 21 60-18-4 LLL_Tyrosine_R3 17.8306 98.1 266 21.623015 3 22 60-18-4 LLL_Tyrosine_R4 17.8346 96.8 266 21.294643 6.6 21 60-18-4 LLL_Uracil_R1 10.7761 97 106 20.738438 4 22 66-22-8 LLL_Uracil_R2 11.0737 71.3 112 15.459733 2.7 3 66-22-8 LLL_Uracil_R3 10.7726 97.3 112 20.935118 5.2 22 66-22-8 LLL_Uracil_R4 10.7747 94.7 106 19.423365 6.7 22 66-22-8 LLL_Urea_R1 9.4049 87.4 74 25.575488 5.2 23 57-13-6 LLL_Urea_R2 9.4093 90.9 72 25.859325 4.9 22 57-13-6 LLL_Urea_R3 9.402 89.5 78 25.598114 4 23 57-13-6 LLL_Urea_R4 9.4012 89.2 73 25.002586 7 23 57-13-6 LLL_Uric acid 19.357 85.7 291 16.316426 8.6 6 69-93-2 LLL_Uridine_R1 22.8343 64.3 337 17.370042 5.1 3 58-96-8 LLL_Uridine_R2 22.8397 60.9 329 18.631741 0.9 11 58-96-8 LLL_Uridine 5'-monophosphate_R1 25.6617 70.1 363 16.516008 4 14 3387-36-8 LLL_Uridine 5'-monophosphate_R2 25.6599 77 358 17.328552 5.7 20 3387-36-8 LLL_Uridine 5'-monophosphate_R3 25.6633 74.9 365 17.002079 4.6 14 3387-36-8 LLL_Valine_R1 9.0447 98 66 23.478463 2.2 22 72-18-4 LLL_Valine_R2 9.0446 97.8 65 22.913423 1.4 21 72-18-4 LLL_Valine_R3 9.0409 97.8 68 23.257817 2.3 22 72-18-4 LLL_Valine_R4 9.0434 97.8 66 22.991328 4.5 22 72-18-4 LLL_Xanthine_R1 18.5939 86.9 281 17.261886 5.1 18 69-89-6 LLL_Xanthine_R2 18.5883 91.1 279 17.606364 4 19 69-89-6 LLL_Xanthine_R3 18.59 83.3 283 15.840858 6.1 3 69-89-6 Lysine 17.6569 97.3 276 23.920458 2.9 22 56-87-1 Maleic acid 10.2962 67 100 17.330831 2.2 21 110-16-7 Malic acid 12.7268 95 156 24.813066 3.7 22 617-48-1 Maltose or similar disaccharide 24.6179 87.3 394 18.904999 13.5 21 69-79-4 Maltotriose or similar trisaccharide 30.5386 86 433 19.490021 15.2 8 1109-28-0 Mesaconic acid 11.6244 89.5 130 18.562521 4.2 13 498-24-8 Methionine 13.1511 76.7 168 21.285187 2.5 16 63-68-3 Methionine sulfoxide 17.0082 74.3 245 14.68988 1.7 3 3226-65-1 Methylglutamic acid_R1 15.4423 87.8 216 24.022772 8 22 6753-62-4 Methylglutamic acid_R2 15.4398 85.4 208 19.529357 3.1 22 6753-62-4 Myoinositol_R1 19.2837 97.3 307 27.897326 2.2 22 87-89-8 Myoinositol_R2 19.2868 97 271 26.097411 5.5 22 87-89-8 Myoinositol-2-phosphate 22.1205 91.9 359 20.203787 2.3 22 103529-92-6 Myristic acid or Pentadecanol 16.9416 96.4 252 22.639678 1.4 23 544-63-8 N-(2-Hydroxyethyl)-beta-alanine 13.9765 70.2 174 15.538385 7 4 5458-99-1 N-Acetylaspartic acid_R1 14.8821 75.8 196 17.420027 3.6 17 997-55-7 N-Acetylaspartic acid_R2 14.8805 74.4 197 17.028888 3.6 18 997-55-7 N-Acetylneuraminic acid 23.7844 83.6 383 20.908372 2.7 11 131-48-6 Neohesperidin or similar flavonone 22.7016 68.2 369 16.2687 3.1 5 13241-33-3 Nicotinamide 12.7081 95.7 155 21.369704 2.6 22 98-92-0 N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine 8.4048 97 54 23.386802 4.2 22 100-61-8 Nonadecanoic acid/1-Eicosanol 21.5904 78.1 353 16.264699 3.3 8 646-30-0 Nonanoic acid 11.1227 85.9 118 18.778751 1.5 23 112-05-0 Norepinephrine 19.9111 85 321 16.843564 3.1 7 51-41-2 N-tau-Methylhistidine 16.455 82.9 238 16.994974 6 12 332-80-9 Oleic acid 20.5089 97.9 333 25.387476 2.4 23 112-80-1 O-Methylphosphate 8.4807 85 55 24.85034 2.1 23 812-00-0 Ononitol or similar methoxyinositol 17.9586 65 269 19.989047 2.3 21 6090-97-7 O-Phosphocolamine 16.1781 94.7 233 24.666542 3.3 22 1071-23-4 Ornithine 16.5635 96 242 24.403643 4.1 22 70-26-8 Palmitic acid 18.9197 97.6 303 27.432708 1.2 23 57-10-3 Palmitoleic acid 18.7248 88.6 301 19.276989 6.6 23 373-49-9 Pantothenic acid 18.3415 88.9 293 18.747306 4.8 21 137-08-6 p-Cresol 8.1776 82.6 49 18.666048 6.6 10 95-48-7 Pentadecanoic acid/1-Hexadecanol 17.9523 87.8 284 19.245249 4.8 20 1002-84-2 Pentitols_R1 15.2955 97 211 22.465305 4 22 87-99-0 Pentitols_R2 15.2937 92 203 19.916315 2.8 21 87-99-0 Pentonic acids 16.0472 72.1 229 21.278209 1.4 11 4172-43-4 Phenol 6.6836 94.2 23 18.590115 4.2 18 108-95-2 Phenylalanine_R1 14.4654 96.4 197 23.358155 2 22 63-91-2 Phenylalanine_R2 14.464 96.8 185 22.789938 3.2 21 63-91-2 Phosphoenolpyruvic acid 14.0781 68.2 188 16.569619 4.6 5 138-08-9 Phosphoric acid 9.8069 88.5 82 28.097173 1.9 23 7664-38-2 Phytosphingosine 23.8102 81.5 343 16.614204 6.3 13 554-62-1 Pinitol or similar methoxyinositol 16.6754 83.1 222 17.096155 4.2 20 484-68-4 Pipecolic acid 11.1705 92.4 120 18.168613 3.2 10 535-75-1 Proline 10.2404 99 98 24.691675 3 22 147-85-3 Pseudouridine 21.4292 65.6 349 16.122081 3.8 13 1445-07-4 Putrescine 15.7276 97.9 224 22.263674 5.9 22 110-60-1 Pyridine-2,6-dicarboxylic acid 15.6776 62.2 223 18.376333 5.5 21 499-83-2 Pyrophosphate 14.7856 96.7 202 20.204967 4.1 22 2466-09-3 Pyruvic acid 6.6655 76.7 22 23.377417 1.5 23 127-17-3 Quinolinic acid 15.5834 80.2 221 19.169715 4.3 12 89-00-9 Ribulose-5-phosphate 18.9056 84.3 302 24.302357 6.7 22 108321-99-9 Sarcosine 7.8921 86 44 19.691351 8.4 20 107-97-1 Serine 11.0555 97 116 25.889468 9.5 23 56-45-1 Serotonin_R1 22.5442 91 335 18.725581 4 10 50-67-9 Serotonin_R2 23 74.7 371 14.351705 2.4 3 50-67-9 Serotonin_R3 22.5423 93.1 327 19.697577 5.3 8 50-67-9 Spermidine_R1 20.8078 97.6 338 25.011307 1.7 22 124-20-9 Spermidine_R2 20.81 82.6 299 17.213873 6.4 18 124-20-9 Spermidine_R3 24.7491 88.8 352 20.180572 3.3 22 71-44-3 Spermidine_R4 24.1259 82.8 388 18.749001 4.9 22 71-44-3 Sphingosine 22.5352 84.2 365 16.828624 6.4 12 123-78-4 Squalene 25.2974 76.8 409 18.06474 3.6 15 111-02-4 Stearic acid 20.7341 95.1 337 28.167991 0.6 23 57-11-4 Succinic acid 10.4549 94.4 106 24.321906 5.6 23 110-15-6 Sucrose and similar disaccharides 23.8579 80 385 16.935297 4.2 21 57-50-1 Tartronic acid 11.2005 67.7 121 15.457513 5.5 3 80-69-3 Taurine 14.9216 96.8 205 23.18836 3.6 22 107-35-7 Tetracosanoic acid 25.4144 63 410 15.638775 1.5 3 557-59-5 Threonic acid/Erythronic acid 13.3883 86.2 175 18.15058 6.2 16 3909-12-4 Threonic acid-1,4-lactone 11.2715 80.7 123 18.428021 6 6 55220-79-6 Threonine 11.3972 96.6 125 24.809803 2.4 22 72-19-5 Thymine 11.7728 78.7 134 17.837544 5.3 21 65-71-4 Thymol 10.5817 72.7 108 19.695046 0.6 3 89-83-8 Tiglic acid 6.9759 83.9 30 14.994426 3 11 80-59-1 Tryptophan 20.4656 92.7 332 22.702937 4.5 11 73-22-3 Tyrosine 17.8335 98.4 280 22.193413 2.6 22 60-18-4 Uracil 10.7751 96.7 112 20.769503 5.3 22 66-22-8 Urea 9.4102 91 74 25.851109 6.9 23 57-13-6 Uric acid 19.3558 97.5 309 20.539678 3.2 21 69-93-2 Uridine 22.4307 91.7 363 19.506271 3.9 7 58-96-8 Uridine 5'-monophosphate 25.6603 84.5 412 19.364127 5.6 22 3387-36-8 Valine 9.0442 98 67 23.729782 2 22 72-18-4 Xanthine 18.5917 94.5 298 19.775921 5.6 20 69-89-6 METABOLITES_END #END