#METABOLOMICS WORKBENCH rbarve_20251002_151227 DATATRACK_ID:6518 STUDY_ID:ST004275 ANALYSIS_ID:AN007114 PROJECT_ID:PR002701 VERSION 1 CREATED_ON October 10, 2025, 2:45 pm #PROJECT PR:PROJECT_TITLE Cardiometabolic and molecular adaptations to 6-month intermittent fasting in PR:PROJECT_TITLE middle-aged men and women with overweight: secondary outcomes of a randomized PR:PROJECT_TITLE controlled trial PR:PROJECT_SUMMARY ABSTRACT Intermittent fasting (IF) has gained attention as a potential PR:PROJECT_SUMMARY intervention for cardiometabolic health, though its long-term effects remain PR:PROJECT_SUMMARY unclear. In this randomized clinical trial (ClinicalTrials.gov NCT01964118), we PR:PROJECT_SUMMARY assessed the impact of 6 months of IF on body composition, cardiovascular risk PR:PROJECT_SUMMARY factors, and related molecular pathways in middle-aged (30-65 years) men and PR:PROJECT_SUMMARY women with overweight (BMI 24.8–35 kg/m²). In this trial, 41 participants PR:PROJECT_SUMMARY were randomized to either an intermittent fasting (IF) intervention or to PR:PROJECT_SUMMARY maintain their habitual diet. The primary outcome (circulating CRP PR:PROJECT_SUMMARY concentration) was previously reported; here, we present secondary analyses PR:PROJECT_SUMMARY focusing on metabolomic and transcriptomic responses. IF led to an 8% reduction PR:PROJECT_SUMMARY in body weight, a 16% decrease in body fat, and significant improvements in PR:PROJECT_SUMMARY lipid profile, including substantial reductions in plasma LDL-cholesterol, PR:PROJECT_SUMMARY non-HDL-cholesterol, and triglycerides (p=0.001). However, no significant PR:PROJECT_SUMMARY changes were observed in other cardiometabolic risk factors. To investigate the PR:PROJECT_SUMMARY underlying molecular mechanisms, we performed untargeted plasma metabolomics and PR:PROJECT_SUMMARY transcriptomic analysis of colon mucosa biopsies. Significant multi-omic changes PR:PROJECT_SUMMARY were identified, particularly in lipid metabolism, bile acid signaling, and PR:PROJECT_SUMMARY enteroendocrine regulation. Notably, there was a downregulation of transcripts PR:PROJECT_SUMMARY related to glucagon-like peptide 1 (GLP-1) and related enteroendocrine hormones. PR:PROJECT_SUMMARY Correlation analysis highlighted key molecular pathways, with PPAR-α and PR:PROJECT_SUMMARY B-cell-mediated immune processes significantly associated with changes in PR:PROJECT_SUMMARY non-HDL cholesterol. Our findings extend the understanding of IF in humans PR:PROJECT_SUMMARY beyond weight loss, providing key mechanistic insights to inform targeted PR:PROJECT_SUMMARY therapies for improving cardiometabolic health. PR:INSTITUTE Washington University PR:LAST_NAME Barve PR:FIRST_NAME Ruteja PR:ADDRESS 4515 McKinley Ave, St.Louis, MO, 63110, USA PR:EMAIL rbarve@wustl.edu PR:PHONE 3142862381 PR:CONTRIBUTORS Ruteja A Barve, Nicola Veronese, Beatrice Bertozzi, Valeria Tosti, Maria Lastra PR:CONTRIBUTORS Cagigas, Francesco Spelta, Edda Cava, Laura Piccio, Dayna S Early, Richard D PR:CONTRIBUTORS Head, Luigi Fontana #STUDY ST:STUDY_TITLE Cardiometabolic and molecular adaptations to 6-month intermittent fasting in ST:STUDY_TITLE middle-aged men and women with overweight: secondary outcomes of a randomized ST:STUDY_TITLE controlled trial ST:STUDY_SUMMARY Intermittent fasting (IF) has gained attention as a potential intervention for ST:STUDY_SUMMARY cardiometabolic health, though its long-term effects remain unclear. In this ST:STUDY_SUMMARY randomized clinical trial (ClinicalTrials.gov NCT01964118), we assessed the ST:STUDY_SUMMARY impact of 6 months of IF on body composition, cardiovascular risk factors, and ST:STUDY_SUMMARY related molecular pathways in middle-aged (30-65 years) men and women with ST:STUDY_SUMMARY overweight (BMI 24.8–35 kg/m²). In this trial, 41 participants were ST:STUDY_SUMMARY randomized to either an intermittent fasting (IF) intervention or to maintain ST:STUDY_SUMMARY their habitual diet. The primary outcome (circulating CRP concentration) was ST:STUDY_SUMMARY previously reported; here, we present secondary analyses focusing on metabolomic ST:STUDY_SUMMARY and transcriptomic responses. IF led to an 8% reduction in body weight, a 16% ST:STUDY_SUMMARY decrease in body fat, and significant improvements in lipid profile, including ST:STUDY_SUMMARY substantial reductions in plasma LDL-cholesterol, non-HDL-cholesterol, and ST:STUDY_SUMMARY triglycerides (p=0.001). However, no significant changes were observed in other ST:STUDY_SUMMARY cardiometabolic risk factors. To investigate the underlying molecular ST:STUDY_SUMMARY mechanisms, we performed untargeted plasma metabolomics and transcriptomic ST:STUDY_SUMMARY analysis of colon mucosa biopsies. Significant multi-omic changes were ST:STUDY_SUMMARY identified, particularly in lipid metabolism, bile acid signaling, and ST:STUDY_SUMMARY enteroendocrine regulation. Notably, there was a downregulation of transcripts ST:STUDY_SUMMARY related to glucagon-like peptide 1 (GLP-1) and related enteroendocrine hormones. ST:STUDY_SUMMARY Correlation analysis highlighted key molecular pathways, with PPAR-α and ST:STUDY_SUMMARY B-cell-mediated immune processes significantly associated with changes in ST:STUDY_SUMMARY non-HDL cholesterol. Our findings extend the understanding of IF in humans ST:STUDY_SUMMARY beyond weight loss, providing key mechanistic insights to inform targeted ST:STUDY_SUMMARY therapies for improving cardiometabolic health. ST:INSTITUTE Washington University in St. Louis ST:LAST_NAME Barve ST:FIRST_NAME Ruteja ST:ADDRESS Department of Genetics, Washington University, St. Louis, MO, USA ST:EMAIL rbarve@wustl.edu ST:PHONE 31428623811 ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 60 ST:NUM_MALES 35 ST:NUM_FEMALES 25 ST:PUBLICATIONS in review #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENOTYPE_STRAIN NA SU:AGE_OR_AGE_RANGE 30-65 year age range SU:WEIGHT_OR_WEIGHT_RANGE 24 to 35 kg/m2 SU:HEIGHT_OR_HEIGHT_RANGE 1.74+/-1.23 meters SU:GENDER Male and female SU:HUMAN_RACE NA SU:HUMAN_ETHNICITY NA SU:HUMAN_TRIAL_TYPE randomized clinical trial SU:HUMAN_LIFESTYLE_FACTORS participants who are eating usual western diets and are sedentary to moderately SU:HUMAN_LIFESTYLE_FACTORS active (not exercise trained) SU:HUMAN_SMOKING_STATUS NO SU:HUMAN_ALCOHOL_DRUG_USE NO SU:HUMAN_NUTRITION participants who are eating usual western diets and are sedentary to moderately SU:HUMAN_NUTRITION active (not exercise trained) SU:HUMAN_INCLUSION_CRITERIA participants who are eating usual western diets and are sedentary to moderately SU:HUMAN_INCLUSION_CRITERIA active (not exercise trained) SU:HUMAN_EXCLUSION_CRITERIA history of any chronic disease, smoking, pregnancy, alcoholism, psychiatric SU:HUMAN_EXCLUSION_CRITERIA problems, lifestyle situations that would interfere with study compliance SU:SPECIES_GROUP Humans #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS IF101 M12 IF101 M12_6months Sample source:Plasma | Status:IF | Time:6months Group=D; Group=Fasting group Cross Over Arm SUBJECT_SAMPLE_FACTORS IF105 M12 IF105 M12_6months Sample source:Plasma | Status:IF | Time:6months Group=D; Group=Fasting group Cross Over Arm SUBJECT_SAMPLE_FACTORS IF107 M12 IF107 M12_6months Sample source:Plasma | Status:IF | Time:6months Group=D; Group=Fasting group Cross Over Arm SUBJECT_SAMPLE_FACTORS IF108 M12 IF108 M12_6months Sample source:Plasma | Status:IF | Time:6months Group=D; Group=Fasting group Cross Over Arm SUBJECT_SAMPLE_FACTORS IF109 M12 IF109 M12_6months Sample source:Plasma | Status:IF | Time:6months Group=D; Group=Fasting group Cross Over Arm SUBJECT_SAMPLE_FACTORS IF111 M12 IF111 M12_6months Sample source:Plasma | Status:IF | Time:6months Group=D; Group=Fasting group Cross Over Arm SUBJECT_SAMPLE_FACTORS IF115 M12 IF115 M12_6months Sample source:Plasma | Status:IF | Time:6months Group=D; Group=Fasting group Cross Over Arm SUBJECT_SAMPLE_FACTORS IF116 M12 IF116 M12_6months Sample source:Plasma | Status:IF | Time:6months Group=D; Group=Fasting group Cross Over Arm SUBJECT_SAMPLE_FACTORS IF128 M12 IF128 M12_6months Sample source:Plasma | Status:IF | Time:6months Group=D; Group=Fasting group Cross Over Arm SUBJECT_SAMPLE_FACTORS IF133 M12 IF133 M12_6months Sample source:Plasma | Status:IF | Time:6months Group=D; Group=Fasting group Cross Over Arm SUBJECT_SAMPLE_FACTORS IF138 M12 IF138 M12_6months Sample source:Plasma | Status:IF | Time:6months Group=D; Group=Fasting group Cross Over Arm SUBJECT_SAMPLE_FACTORS IF141 M12 IF141 M12_6months Sample source:Plasma | Status:IF | Time:6months Group=D; Group=Fasting group Cross Over Arm SUBJECT_SAMPLE_FACTORS IF145 M12 IF145 M12_6months Sample source:Plasma | Status:IF | Time:6months Group=D; Group=Fasting group Cross Over Arm SUBJECT_SAMPLE_FACTORS IF152 M12 IF152 M12_6months Sample source:Plasma | Status:IF | Time:6months Group=D; Group=Fasting group Cross Over Arm SUBJECT_SAMPLE_FACTORS IF153 M12 IF153 M12_6months Sample source:Plasma | Status:IF | Time:6months Group=D; Group=Fasting group Cross Over Arm SUBJECT_SAMPLE_FACTORS IF157 M12 IF157 M12_6months Sample source:Plasma | Status:IF | Time:6months Group=D; Group=Fasting group Cross Over Arm SUBJECT_SAMPLE_FACTORS IF158 M12 IF158 M12_6months Sample source:Plasma | Status:IF | Time:6months Group=D; Group=Fasting group Cross Over Arm SUBJECT_SAMPLE_FACTORS IF168 M12 IF168 M12_6months Sample source:Plasma | Status:IF | Time:6months Group=D; Group=Fasting group Cross Over Arm SUBJECT_SAMPLE_FACTORS IF169 M12 IF169 M12_6months Sample source:Plasma | Status:IF | Time:6months Group=D; Group=Fasting group Cross Over Arm SUBJECT_SAMPLE_FACTORS IF104 M6 IF104 M6_6months Sample source:Plasma | Status:IF | Time:6months Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF112 M6 IF112 M6_6months Sample source:Plasma | Status:IF | Time:6months Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF113 M6 IF113 M6_6months Sample source:Plasma | Status:IF | Time:6months Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF118 M6 IF118 M6_6months Sample source:Plasma | Status:IF | Time:6months Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF121 M6 IF121 M6_6months Sample source:Plasma | Status:IF | Time:6months Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF122 M6 IF122 M6_6months Sample source:Plasma | Status:IF | Time:6months Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF127 M6 IF127 M6_6months Sample source:Plasma | Status:IF | Time:6months Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF129 M6 IF129 M6_6months Sample source:Plasma | Status:IF | Time:6months Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF130 M6 IF130 M6_6months Sample source:Plasma | Status:IF | Time:6months Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF135 M6 IF135 M6_6months Sample source:Plasma | Status:IF | Time:6months Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF136 M6 IF136 M6_6months Sample source:Plasma | Status:IF | Time:6months Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF139 M6 IF139 M6_6months Sample source:Plasma | Status:IF | Time:6months Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF149 M6 IF149 M6_6months Sample source:Plasma | Status:IF | Time:6months Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF156 M6 IF156 M6_6months Sample source:Plasma | Status:IF | Time:6months Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF160 M6 IF160 M6_6months Sample source:Plasma | Status:IF | Time:6months Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF161 M6 IF161 M6_6months Sample source:Plasma | Status:IF | Time:6months Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF164 M6 IF164 M6_6months Sample source:Plasma | Status:IF | Time:6months Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF165 M6 IF165 M6_6months Sample source:Plasma | Status:IF | Time:6months Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF167 M6 IF167 M6_6months Sample source:Plasma | Status:IF | Time:6months Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF170 M6 IF170 M6_6months Sample source:Plasma | Status:IF | Time:6months Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF172 M6 IF172 M6_6months Sample source:Plasma | Status:IF | Time:6months Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF101 M6 IF101 M6_BL Sample source:Plasma | Status:IF | Time:Baseline Group=D; Group=Fasting group Cross Over Arm SUBJECT_SAMPLE_FACTORS IF105 M6 IF105 M6_BL Sample source:Plasma | Status:IF | Time:Baseline Group=D; Group=Fasting group Cross Over Arm SUBJECT_SAMPLE_FACTORS IF107 M6 IF107 M6_BL Sample source:Plasma | Status:IF | Time:Baseline Group=D; Group=Fasting group Cross Over Arm SUBJECT_SAMPLE_FACTORS IF108 M6 IF108 M6_BL Sample source:Plasma | Status:IF | Time:Baseline Group=D; Group=Fasting group Cross Over Arm SUBJECT_SAMPLE_FACTORS IF109 M6 IF109 M6_BL Sample source:Plasma | Status:IF | Time:Baseline Group=D; Group=Fasting group Cross Over Arm SUBJECT_SAMPLE_FACTORS IF111 M6 IF111 M6_BL Sample source:Plasma | Status:IF | Time:Baseline Group=D; Group=Fasting group Cross Over Arm SUBJECT_SAMPLE_FACTORS IF115 M6 IF115 M6_BL Sample source:Plasma | Status:IF | Time:Baseline Group=D; Group=Fasting group Cross Over Arm SUBJECT_SAMPLE_FACTORS IF116 M6 IF116 M6_BL Sample source:Plasma | Status:IF | Time:Baseline Group=D; Group=Fasting group Cross Over Arm SUBJECT_SAMPLE_FACTORS IF128 M6 IF128 M6_BL Sample source:Plasma | Status:IF | Time:Baseline Group=D; Group=Fasting group Cross Over Arm SUBJECT_SAMPLE_FACTORS IF133 M6 IF133 M6_BL Sample source:Plasma | Status:IF | Time:Baseline Group=D; Group=Fasting group Cross Over Arm SUBJECT_SAMPLE_FACTORS IF138 M6 IF138 M6_BL Sample source:Plasma | Status:IF | Time:Baseline Group=D; Group=Fasting group Cross Over Arm SUBJECT_SAMPLE_FACTORS IF141 M6 IF141 M6_BL Sample source:Plasma | Status:IF | Time:Baseline Group=D; Group=Fasting group Cross Over Arm SUBJECT_SAMPLE_FACTORS IF145 M6 IF145 M6_BL Sample source:Plasma | Status:IF | Time:Baseline Group=D; Group=Fasting group Cross Over Arm SUBJECT_SAMPLE_FACTORS IF152 M6 IF152 M6_BL Sample source:Plasma | Status:IF | Time:Baseline Group=D; Group=Fasting group Cross Over Arm SUBJECT_SAMPLE_FACTORS IF153 M6 IF153 M6_BL Sample source:Plasma | Status:IF | Time:Baseline Group=D; Group=Fasting group Cross Over Arm SUBJECT_SAMPLE_FACTORS IF157 M6 IF157 M6_BL Sample source:Plasma | Status:IF | Time:Baseline Group=D; Group=Fasting group Cross Over Arm SUBJECT_SAMPLE_FACTORS IF158 M6 IF158 M6_BL Sample source:Plasma | Status:IF | Time:Baseline Group=D; Group=Fasting group Cross Over Arm SUBJECT_SAMPLE_FACTORS IF168 M6 IF168 M6_BL Sample source:Plasma | Status:IF | Time:Baseline Group=D; Group=Fasting group Cross Over Arm SUBJECT_SAMPLE_FACTORS IF169 M6 IF169 M6_BL Sample source:Plasma | Status:IF | Time:Baseline Group=D; Group=Fasting group Cross Over Arm SUBJECT_SAMPLE_FACTORS IF104 BL IF104 BL_BL Sample source:Plasma | Status:IF | Time:Baseline Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF112 BL IF112 BL_BL Sample source:Plasma | Status:IF | Time:Baseline Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF113 BL IF113 BL_BL Sample source:Plasma | Status:IF | Time:Baseline Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF118 BL IF118 BL_BL Sample source:Plasma | Status:IF | Time:Baseline Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF121 BL IF121 BL_BL Sample source:Plasma | Status:IF | Time:Baseline Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF122 BL IF122 BL_BL Sample source:Plasma | Status:IF | Time:Baseline Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF127 BL IF127 BL_BL Sample source:Plasma | Status:IF | Time:Baseline Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF129 BL IF129 BL_BL Sample source:Plasma | Status:IF | Time:Baseline Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF130 BL IF130 BL_BL Sample source:Plasma | Status:IF | Time:Baseline Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF135 BL IF135 BL_BL Sample source:Plasma | Status:IF | Time:Baseline Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF136 BL IF136 BL_BL Sample source:Plasma | Status:IF | Time:Baseline Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF139 BL IF139 BL_BL Sample source:Plasma | Status:IF | Time:Baseline Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF149 BL IF149 BL_BL Sample source:Plasma | Status:IF | Time:Baseline Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF156 BL IF156 BL_BL Sample source:Plasma | Status:IF | Time:Baseline Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF160 BL IF160 BL_BL Sample source:Plasma | Status:IF | Time:Baseline Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF161 BL IF161 BL_BL Sample source:Plasma | Status:IF | Time:Baseline Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF164 BL IF164 BL_BL Sample source:Plasma | Status:IF | Time:Baseline Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF165 BL IF165 BL_BL Sample source:Plasma | Status:IF | Time:Baseline Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF167 BL IF167 BL_BL Sample source:Plasma | Status:IF | Time:Baseline Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF170 BL IF170 BL_BL Sample source:Plasma | Status:IF | Time:Baseline Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF172 BL IF172 BL_BL Sample source:Plasma | Status:IF | Time:Baseline Group=A; Group=Fasting Group SUBJECT_SAMPLE_FACTORS IF101 M6 IF101 M6_6months Sample source:Plasma | Status:C | Time:6 months Group=B; Group=Control Group SUBJECT_SAMPLE_FACTORS IF105 M6 IF105 M6_6months Sample source:Plasma | Status:C | Time:6 months Group=B; Group=Control Group SUBJECT_SAMPLE_FACTORS IF107 M6 IF107 M6_6months Sample source:Plasma | Status:C | Time:6 months Group=B; Group=Control Group SUBJECT_SAMPLE_FACTORS IF108 M6 IF108 M6_6months Sample source:Plasma | Status:C | Time:6 months Group=B; Group=Control Group SUBJECT_SAMPLE_FACTORS IF109 M6 IF109 M6_6months Sample source:Plasma | Status:C | Time:6 months Group=B; Group=Control Group SUBJECT_SAMPLE_FACTORS IF111 M6 IF111 M6_6months Sample source:Plasma | Status:C | Time:6 months Group=B; Group=Control Group SUBJECT_SAMPLE_FACTORS IF115 M6 IF115 M6_6months Sample source:Plasma | Status:C | Time:6 months Group=B; Group=Control Group SUBJECT_SAMPLE_FACTORS IF116 M6 IF116 M6_6months Sample source:Plasma | Status:C | Time:6 months Group=B; Group=Control Group SUBJECT_SAMPLE_FACTORS IF128 M6 IF128 M6_6months Sample source:Plasma | Status:C | Time:6 months Group=B; Group=Control Group SUBJECT_SAMPLE_FACTORS IF133 M6 IF133 M6_6months Sample source:Plasma | Status:C | Time:6 months Group=B; Group=Control Group SUBJECT_SAMPLE_FACTORS IF138 M6 IF138 M6_6months Sample source:Plasma | Status:C | Time:6 months Group=B; Group=Control Group SUBJECT_SAMPLE_FACTORS IF141 M6 IF141 M6_6months Sample source:Plasma | Status:C | Time:6 months Group=B; Group=Control Group SUBJECT_SAMPLE_FACTORS IF145 M6 IF145 M6_6months Sample source:Plasma | Status:C | Time:6 months Group=B; Group=Control Group SUBJECT_SAMPLE_FACTORS IF152 M6 IF152 M6_6months Sample source:Plasma | Status:C | Time:6 months Group=B; Group=Control Group SUBJECT_SAMPLE_FACTORS IF153 M6 IF153 M6_6months Sample source:Plasma | Status:C | Time:6 months Group=B; Group=Control Group SUBJECT_SAMPLE_FACTORS IF157 M6 IF157 M6_6months Sample source:Plasma | Status:C | Time:6 months Group=B; Group=Control Group SUBJECT_SAMPLE_FACTORS IF158 M6 IF158 M6_6months Sample source:Plasma | Status:C | Time:6 months Group=B; Group=Control Group SUBJECT_SAMPLE_FACTORS IF163 M6 IF163 M6_6months Sample source:Plasma | Status:C | Time:6 months Group=B; Group=Control Group SUBJECT_SAMPLE_FACTORS IF168 M6 IF168 M6_6months Sample source:Plasma | Status:C | Time:6 months Group=B; Group=Control Group SUBJECT_SAMPLE_FACTORS IF169 M6 IF169 M6_6months Sample source:Plasma | Status:C | Time:6 months Group=B; Group=Control Group SUBJECT_SAMPLE_FACTORS IF101 BL IF101 BL_BL Sample source:Plasma | Status:C | Time:Baseline Group=B; Group=Control Group SUBJECT_SAMPLE_FACTORS IF105 BL IF105 BL_BL Sample source:Plasma | Status:C | Time:Baseline Group=B; Group=Control Group SUBJECT_SAMPLE_FACTORS IF107 BL IF107 BL_BL Sample source:Plasma | Status:C | Time:Baseline Group=B; Group=Control Group SUBJECT_SAMPLE_FACTORS IF108 BL IF108 BL_BL Sample source:Plasma | Status:C | Time:Baseline Group=B; Group=Control Group SUBJECT_SAMPLE_FACTORS IF109 BL IF109 BL_BL Sample source:Plasma | Status:C | Time:Baseline Group=B; Group=Control Group SUBJECT_SAMPLE_FACTORS IF111 BL IF111 BL_BL Sample source:Plasma | Status:C | Time:Baseline Group=B; Group=Control Group SUBJECT_SAMPLE_FACTORS IF115 BL IF115 BL_BL Sample source:Plasma | Status:C | Time:Baseline Group=B; Group=Control Group SUBJECT_SAMPLE_FACTORS IF116 BL IF116 BL_BL Sample source:Plasma | Status:C | Time:Baseline Group=B; Group=Control Group SUBJECT_SAMPLE_FACTORS IF128 BL IF128 BL_BL Sample source:Plasma | Status:C | Time:Baseline Group=B; Group=Control Group SUBJECT_SAMPLE_FACTORS IF133 BL IF133 BL_BL Sample source:Plasma | Status:C | Time:Baseline Group=B; Group=Control Group SUBJECT_SAMPLE_FACTORS IF138 BL IF138 BL_BL Sample source:Plasma | Status:C | Time:Baseline Group=B; Group=Control Group SUBJECT_SAMPLE_FACTORS IF141 BL IF141 BL_BL Sample source:Plasma | Status:C | Time:Baseline Group=B; Group=Control Group SUBJECT_SAMPLE_FACTORS IF145 BL IF145 BL_BL Sample source:Plasma | Status:C | Time:Baseline Group=B; Group=Control Group SUBJECT_SAMPLE_FACTORS IF152 BL IF152 BL_BL Sample source:Plasma | Status:C | Time:Baseline Group=B; Group=Control Group SUBJECT_SAMPLE_FACTORS IF153 BL IF153 BL_BL Sample source:Plasma | Status:C | Time:Baseline Group=B; Group=Control Group SUBJECT_SAMPLE_FACTORS IF157 BL IF157 BL_BL Sample source:Plasma | Status:C | Time:Baseline Group=B; Group=Control Group SUBJECT_SAMPLE_FACTORS IF158 BL IF158 BL_BL Sample source:Plasma | Status:C | Time:Baseline Group=B; Group=Control Group SUBJECT_SAMPLE_FACTORS IF163 BL IF163 BL_BL Sample source:Plasma | Status:C | Time:Baseline Group=B; Group=Control Group SUBJECT_SAMPLE_FACTORS IF168 BL IF168 BL_BL Sample source:Plasma | Status:C | Time:Baseline Group=B; Group=Control Group SUBJECT_SAMPLE_FACTORS IF169 BL IF169 BL_BL Sample source:Plasma | Status:C | Time:Baseline Group=B; Group=Control Group #COLLECTION CO:COLLECTION_SUMMARY Venous blood samples were collected after an overnight fast to measure lipid, CO:COLLECTION_SUMMARY metabolite, and hormone concentrations. To minimize potential confounding CO:COLLECTION_SUMMARY effects from prolonged overnight fasting , blood samples were consistently CO:COLLECTION_SUMMARY collected after an overnight fast, but three days following the end of the CO:COLLECTION_SUMMARY fasting period. Plasma lipid and lipoprotein-cholesterol concentrations were CO:COLLECTION_SUMMARY measured in the Core Laboratory for Clinical Studies at the Washington CO:COLLECTION_SUMMARY University by technicians blinded to treatment conditions and sample identities. CO:COLLECTION_SUMMARY A 30 µL sample of EDTA-Plasma was analyzed for primary metabolism profiling at CO:COLLECTION_SUMMARY the University of California Davis CO:SAMPLE_TYPE Blood (plasma) #TREATMENT TR:TREATMENT_SUMMARY Participants were randomly assigned to IF or control groups. Participants TR:TREATMENT_SUMMARY underwent 6 months of intermittent fasting (IF) or usual diet for control group TR:TREATMENT_SUMMARY . After this initial phase, 18 participants from the IF group continued the TR:TREATMENT_SUMMARY intervention for an additional 6 months (group C), while 19 participants TR:TREATMENT_SUMMARY initially randomized to the control group crossed over to IF for 6 months (group TR:TREATMENT_SUMMARY D). TR:TREATMENT Intermittent Fasting TR:TREATMENT_DOSEDURATION 6 months TR:HUMAN_FASTING This weight loss trial aimed to reduce weekly energy intake through IF while TR:HUMAN_FASTING maintaining regular food intake on non-fasting days. Participants with a BMI of TR:HUMAN_FASTING 24 to 27.9 kg/m2 fasted for 2 non-consecutive days per week, while those with a TR:HUMAN_FASTING BMI between 28 and 35 kg/m2 fasted for 3 non-consecutive days per week. Once BMI TR:HUMAN_FASTING dropped below 28, fasting frequency was reduced to 2 days per week. On fasting TR:HUMAN_FASTING days, research volunteers consumed only non-starchy vegetables (raw or cooked) TR:HUMAN_FASTING with up to 2 tablespoons of olive oil, vinegar or lemon dressing (less than 500 TR:HUMAN_FASTING kcal/day), facilitating compliance without the need for calorie counting. TR:HUMAN_FASTING Non-caloric beverages such as black coffee, unsweetened tea or zero-calorie TR:HUMAN_FASTING soda, were permitted. IF participants met monthly with dietitians for weight TR:HUMAN_FASTING tracking and dietary guidance, with compliance monitored through weekly phone TR:HUMAN_FASTING calls and recorded body weights. Self-reported food intake was assessed using a TR:HUMAN_FASTING 4-day food diary, analyzed via the Nutrition Data System for Research (NDS-R, TR:HUMAN_FASTING versions 2013–2015, University of Minnesota). The control group continued TR:HUMAN_FASTING their regular diet without dietary intervention or counseling. Both groups were TR:HUMAN_FASTING instructed to maintain their usual physical activity levels throughout the TR:HUMAN_FASTING study. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Venous blood samples were collected after a overnight fast to measure lipid, SP:SAMPLEPREP_SUMMARY metabolite, and hormone concentrations. To minimize potential confounding SP:SAMPLEPREP_SUMMARY effects from prolonged overnight fasting, blood samples were consistently SP:SAMPLEPREP_SUMMARY collected after an overnight fast, but three days following the end of the SP:SAMPLEPREP_SUMMARY fasting period. Plasma lipid and lipoprotein-cholesterol concentrations were SP:SAMPLEPREP_SUMMARY measured in the Core Laboratory for Clinical Studies at the Washington SP:SAMPLEPREP_SUMMARY University by technicians blinded to treatment conditions and sample identities. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY A 30 µL sample of EDTA-Plasma was analyzed for primary metabolism profiling at CH:CHROMATOGRAPHY_SUMMARY the University of California Davis. The analysis was performed by gas CH:CHROMATOGRAPHY_SUMMARY chromatography/time-of-flight mass spectrometry (GCTOF) using Gerstel CIS4 CH:CHROMATOGRAPHY_SUMMARY –with dual MPS Injector/ Agilent 6890 GC-Pegasus III TOF MS. See See Fiehn O, CH:CHROMATOGRAPHY_SUMMARY K.T. Metabolite profiling in blood plasma. in Metabolomics: Methods and CH:CHROMATOGRAPHY_SUMMARY Protocols (ed. Weckwerth W (ed.)) (Humana Press, Totowa NJ, 2006). CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 6890N CH:COLUMN_NAME Restek Rtx-5Sil MS (30m x 0.25mm, 0.25um) CH:SOLVENT_A - CH:SOLVENT_B - CH:FLOW_GRADIENT - CH:FLOW_RATE 1mL/min CH:COLUMN_TEMPERATURE 50-330 CH:METHODS_FILENAME Data_Dictionary_Fiehn_laboratory_GCTOF_MS_primary_metabolism_10-15-2013_general.pdf CH:INJECTION_TEMPERATURE 50°C ramped to 250°C by 12°C s-1 CH:RETENTION_INDEX Fiehn retention indices used based on FAME istd CH:SAMPLE_INJECTION Injection volume: 0.5 µL Injection: 25 splitless time into a multi-baffled CH:SAMPLE_INJECTION glass liner CH:OVEN_TEMPERATURE 50°C for 1 min, then ramped at 20°C min-1 to 330°C, held constant for 5 min CH:CHROMATOGRAPHY_COMMENTS Fiehn, O. Metabolomics by Gas Chromatography-Mass Spectrometry: Combined CH:CHROMATOGRAPHY_COMMENTS Targeted and Untargeted Profiling. Curr Protoc Mol Biol 114, 30 34 31-30 34 32 CH:CHROMATOGRAPHY_COMMENTS (2016) #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE Data_Dictionary_Fiehn_laboratory_GCTOF_MS_primary_metabolism_10-15-2013_general.pdf #MS MS:INSTRUMENT_NAME Leco Pegasus IV TOF MS:INSTRUMENT_TYPE TOF MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:MS_COMMENTS Mass spectrometry parameters are used as follows: a Leco Pegasus IV mass MS:MS_COMMENTS spectrometer is used with unit mass resolution at 17 spectra s-1 from 80-500 Da MS:MS_COMMENTS at -70 eV ionization energy and 1800 V detector voltage with a 230°C transfer MS:MS_COMMENTS line and a 250°C ion source.Raw data files are preprocessed directly after data MS:MS_COMMENTS acquisition and stored as ChromaTOF-specific *.peg files, as generic *.txt MS:MS_COMMENTS result files and additionally as generic ANDI MS *.cdf files. ChromaTOF vs. 2.32 MS:MS_COMMENTS is used for data preprocessing without smoothing, 3 s peak width, baseline MS:MS_COMMENTS subtraction just above the noise level, and automatic mass spectral MS:MS_COMMENTS deconvolution and peak detection at signal/noise levels of 5:1 throughout the MS:MS_COMMENTS chromatogram. Apex masses are reported for use in the BinBase algorithm. Result MS:MS_COMMENTS *.txt files are exported to a data server with absolute spectra intensities and MS:MS_COMMENTS further processed by a filtering algorithm implemented in the metabolomics MS:MS_COMMENTS BinBase database.The BinBase algorithm (rtx5) used the settings: validity of MS:MS_COMMENTS chromatogram (<10 peaks with intensity >10^7 counts s-1), unbiased retention MS:MS_COMMENTS index marker detection (MS similarity>800, validity of intensity range for high MS:MS_COMMENTS m/z marker ions), retention index calculation by 5th order polynomial MS:MS_COMMENTS regression. Spectra are cut to 5% base peak abundance and matched to database MS:MS_COMMENTS entries from most to least abundant spectra using the following matching MS:MS_COMMENTS filters: retention index window ±2,000 units (equivalent to about ±2 s MS:MS_COMMENTS retention time), validation of unique ions and apex masses (unique ion must be MS:MS_COMMENTS included in apexing masses and present at >3% of base peak abundance), mass MS:MS_COMMENTS spectrum similarity must fit criteria dependent on peak purity and signal/noise MS:MS_COMMENTS ratios and a final isomer filter. Failed spectra are automatically entered as MS:MS_COMMENTS new database entries if s/n >25, purity <1.0 and presence in the biological MS:MS_COMMENTS study design class was >80%. All thresholds reflect settings for ChromaTOF v. MS:MS_COMMENTS 2.32. Quantification is reported as peak height using the unique ion as default, MS:MS_COMMENTS unless a different quantification ion is manually set in the BinBase MS:MS_COMMENTS administration software BinView. A quantification report table is produced for MS:MS_COMMENTS all database entries that are positively detected in more than 10% of the MS:MS_COMMENTS samples of a study design class (as defined in the miniX database) for MS:MS_COMMENTS unidentified metabolites. A subsequent post-processing module is employed to MS:MS_COMMENTS automatically replace missing values from the *.cdf files. Replaced values are MS:MS_COMMENTS labeled as ‘low confidence’ by color coding, and for each metabolite, the MS:MS_COMMENTS number of high-confidence peak detections is recorded as well as the ratio of MS:MS_COMMENTS the average height of replaced values to high-confidence peak detections. These MS:MS_COMMENTS ratios and numbers are used for manual curation of automatic report data sets to MS:MS_COMMENTS data sets released for submission. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS normalized peak heights MS_METABOLITE_DATA_START Samples IF101 M12_6months IF105 M12_6months IF107 M12_6months IF108 M12_6months IF109 M12_6months IF111 M12_6months IF115 M12_6months IF116 M12_6months IF128 M12_6months IF133 M12_6months IF138 M12_6months IF141 M12_6months IF145 M12_6months IF152 M12_6months IF153 M12_6months IF157 M12_6months IF158 M12_6months IF168 M12_6months IF169 M12_6months IF104 M6_6months IF112 M6_6months IF113 M6_6months IF118 M6_6months IF121 M6_6months IF122 M6_6months IF127 M6_6months IF129 M6_6months IF130 M6_6months IF135 M6_6months IF136 M6_6months IF139 M6_6months IF149 M6_6months IF156 M6_6months IF160 M6_6months IF161 M6_6months IF164 M6_6months IF165 M6_6months IF167 M6_6months IF170 M6_6months IF172 M6_6months IF101 M6_BL IF105 M6_BL IF107 M6_BL IF108 M6_BL IF109 M6_BL IF111 M6_BL IF115 M6_BL IF116 M6_BL IF128 M6_BL IF133 M6_BL IF138 M6_BL IF141 M6_BL IF145 M6_BL IF152 M6_BL IF153 M6_BL IF157 M6_BL IF158 M6_BL IF168 M6_BL IF169 M6_BL IF104 BL_BL IF112 BL_BL IF113 BL_BL IF118 BL_BL IF121 BL_BL IF122 BL_BL IF127 BL_BL IF129 BL_BL IF130 BL_BL IF135 BL_BL IF136 BL_BL IF139 BL_BL IF149 BL_BL IF156 BL_BL IF160 BL_BL IF161 BL_BL IF164 BL_BL IF165 BL_BL IF167 BL_BL IF170 BL_BL IF172 BL_BL IF101 M6_6months IF105 M6_6months IF107 M6_6months IF108 M6_6months IF109 M6_6months IF111 M6_6months IF115 M6_6months IF116 M6_6months IF128 M6_6months IF133 M6_6months IF138 M6_6months IF141 M6_6months IF145 M6_6months IF152 M6_6months IF153 M6_6months IF157 M6_6months IF158 M6_6months IF163 M6_6months IF168 M6_6months IF169 M6_6months IF101 BL_BL IF105 BL_BL IF107 BL_BL IF108 BL_BL IF109 BL_BL IF111 BL_BL IF115 BL_BL IF116 BL_BL IF128 BL_BL IF133 BL_BL IF138 BL_BL IF141 BL_BL IF145 BL_BL IF152 BL_BL IF153 BL_BL IF157 BL_BL IF158 BL_BL IF163 BL_BL IF168 BL_BL IF169 BL_BL Factors Sample source:Plasma | Status:IF | Time:6months Sample source:Plasma | Status:IF | Time:6months Sample source:Plasma | Status:IF | Time:6months Sample source:Plasma | Status:IF | Time:6months Sample source:Plasma | Status:IF | Time:6months Sample source:Plasma | Status:IF | Time:6months Sample source:Plasma | Status:IF | Time:6months Sample source:Plasma | Status:IF | Time:6months Sample source:Plasma | Status:IF | Time:6months Sample source:Plasma | Status:IF | Time:6months Sample source:Plasma | Status:IF | Time:6months Sample source:Plasma | Status:IF | Time:6months Sample source:Plasma | Status:IF | Time:6months Sample source:Plasma | Status:IF | Time:6months Sample source:Plasma | Status:IF | Time:6months Sample source:Plasma | Status:IF | Time:6months Sample source:Plasma | Status:IF | Time:6months Sample source:Plasma | Status:IF | Time:6months Sample source:Plasma | Status:IF | Time:6months Sample source:Plasma | Status:IF | Time:6months Sample source:Plasma | Status:IF | Time:6months Sample source:Plasma | Status:IF | Time:6months Sample source:Plasma | Status:IF | Time:6months Sample source:Plasma | Status:IF | Time:6months Sample source:Plasma | Status:IF | Time:6months Sample source:Plasma | Status:IF | Time:6months Sample source:Plasma | Status:IF | Time:6months Sample source:Plasma | Status:IF | Time:6months Sample source:Plasma | Status:IF | Time:6months Sample source:Plasma | Status:IF | Time:6months Sample source:Plasma | Status:IF | Time:6months Sample source:Plasma | Status:IF | Time:6months Sample source:Plasma | Status:IF | Time:6months Sample source:Plasma | Status:IF | Time:6months Sample source:Plasma | Status:IF | Time:6months Sample source:Plasma | Status:IF | Time:6months Sample source:Plasma | Status:IF | Time:6months Sample source:Plasma | Status:IF | Time:6months Sample source:Plasma | Status:IF | Time:6months Sample source:Plasma | Status:IF | Time:6months Sample source:Plasma | Status:IF | Time:Baseline Sample source:Plasma | Status:IF | Time:Baseline Sample source:Plasma | Status:IF | Time:Baseline Sample source:Plasma | Status:IF | Time:Baseline Sample source:Plasma | Status:IF | Time:Baseline Sample source:Plasma | Status:IF | Time:Baseline Sample source:Plasma | Status:IF | Time:Baseline Sample source:Plasma | Status:IF | Time:Baseline Sample source:Plasma | Status:IF | Time:Baseline Sample source:Plasma | Status:IF | Time:Baseline Sample source:Plasma | Status:IF | Time:Baseline Sample source:Plasma | Status:IF | Time:Baseline Sample source:Plasma | Status:IF | Time:Baseline Sample source:Plasma | Status:IF | Time:Baseline Sample source:Plasma | Status:IF | Time:Baseline Sample source:Plasma | Status:IF | Time:Baseline Sample source:Plasma | Status:IF | Time:Baseline Sample source:Plasma | Status:IF | Time:Baseline Sample source:Plasma | Status:IF | Time:Baseline Sample source:Plasma | Status:IF | Time:Baseline Sample source:Plasma | Status:IF | Time:Baseline Sample source:Plasma | Status:IF | Time:Baseline Sample source:Plasma | Status:IF | Time:Baseline Sample source:Plasma | Status:IF | Time:Baseline Sample source:Plasma | Status:IF | Time:Baseline Sample source:Plasma | Status:IF | Time:Baseline Sample source:Plasma | Status:IF | Time:Baseline Sample source:Plasma | Status:IF | Time:Baseline Sample source:Plasma | Status:IF | Time:Baseline Sample source:Plasma | Status:IF | Time:Baseline Sample source:Plasma | Status:IF | Time:Baseline Sample source:Plasma | Status:IF | Time:Baseline Sample source:Plasma | Status:IF | Time:Baseline Sample source:Plasma | Status:IF | Time:Baseline Sample source:Plasma | Status:IF | Time:Baseline Sample source:Plasma | Status:IF | Time:Baseline Sample source:Plasma | Status:IF | Time:Baseline Sample source:Plasma | Status:IF | Time:Baseline Sample source:Plasma | Status:IF | Time:Baseline Sample source:Plasma | Status:IF | Time:Baseline Sample source:Plasma | Status:C | Time:6 months Sample source:Plasma | Status:C | Time:6 months Sample source:Plasma | Status:C | Time:6 months Sample source:Plasma | Status:C | Time:6 months Sample source:Plasma | Status:C | Time:6 months Sample source:Plasma | Status:C | Time:6 months Sample source:Plasma | Status:C | Time:6 months Sample source:Plasma | Status:C | Time:6 months Sample source:Plasma | Status:C | Time:6 months Sample source:Plasma | Status:C | Time:6 months Sample source:Plasma | Status:C | Time:6 months Sample source:Plasma | Status:C | Time:6 months Sample source:Plasma | Status:C | Time:6 months Sample source:Plasma | Status:C | Time:6 months Sample source:Plasma | Status:C | Time:6 months Sample source:Plasma | Status:C | Time:6 months Sample source:Plasma | Status:C | Time:6 months Sample source:Plasma | Status:C | Time:6 months Sample source:Plasma | Status:C | Time:6 months Sample source:Plasma | Status:C | Time:6 months Sample source:Plasma | Status:C | Time:Baseline Sample source:Plasma | Status:C | Time:Baseline Sample source:Plasma | Status:C | Time:Baseline Sample source:Plasma | Status:C | Time:Baseline Sample source:Plasma | Status:C | Time:Baseline Sample source:Plasma | Status:C | Time:Baseline Sample source:Plasma | Status:C | Time:Baseline Sample source:Plasma | Status:C | Time:Baseline Sample source:Plasma | Status:C | Time:Baseline Sample source:Plasma | Status:C | Time:Baseline Sample source:Plasma | Status:C | Time:Baseline Sample source:Plasma | Status:C | Time:Baseline Sample source:Plasma | Status:C | Time:Baseline Sample source:Plasma | Status:C | Time:Baseline Sample source:Plasma | Status:C | Time:Baseline Sample source:Plasma | Status:C | Time:Baseline Sample source:Plasma | Status:C | Time:Baseline Sample source:Plasma | Status:C | Time:Baseline Sample source:Plasma | Status:C | Time:Baseline Sample source:Plasma | Status:C | Time:Baseline 1-methylgalactose NIST 2419 2456 1155 1765 2176 29595 14499 1434 1106 2805 3866 4266 1575 3908 4638 1404 1145 2349 741 1510 1211 108468 1430 5384 1163 1634 3568 1864 7078 1612 96530 6060 1228 1166 5749 2100 4201 7454 1687 3537 3851 4799 1305 112108 1051 7928 5038 1790 911 3947 2552 3033 5751 319 2279 904 902 1337 111894 7450 2193 125835 2436 2079 1641 1166 1048 1715 2450 1846 1925 22883 1644 1409 2054 2714 1744 632 1264 4355 3851 4799 1305 112108 1051 7928 5038 1790 911 3947 2552 3033 5751 319 2279 904 902 3640 1337 111894 1052 1019 955 854 3465 3792 3303 2536 3440 12436 3482 1662 1012 2874 2410 1185 862 2203 1841 1025 1,3,5-trimethylcyanuric acid 6456 6349 7930 8166 6620 9535 6820 6560 8940 9431 12337 7714 8640 8992 8333 11294 14302 8572 8162 7727 8478 7633 9995 9169 7835 5848 7646 7837 8760 6818 10160 11765 9062 8371 9983 5476 8123 6322 7918 8649 7805 7819 7110 6833 5633 8527 6909 8804 9477 6590 11129 8432 9317 7435 10351 8598 8463 7616 7892 9713 9292 6182 9102 9474 5226 8605 7635 8357 7984 6327 11243 15256 10418 11453 10448 6822 7006 5734 6811 7543 7805 7819 7110 6833 5633 8527 6909 8804 9477 6590 11129 8432 9317 7435 10351 8598 8463 8340 7616 7892 8967 7189 6685 7085 5107 7047 6740 9082 9770 7009 9153 6898 11324 9386 9000 14055 8577 13113 11297 10516 2-aminobutyric acid 19386 12725 10253 16391 27306 14300 9152 7781 10614 18282 13008 12333 10843 10865 26503 14711 21004 22485 14849 24181 16173 8756 13637 5886 35043 17953 38452 13887 20821 12989 14160 32013 10899 10717 17593 7259 16434 14562 16925 15734 10751 29487 23687 10253 25400 17315 13136 13468 15872 12813 5960 20300 16775 12007 21767 20254 3601 14402 17801 18952 26247 15139 11163 13383 14567 9562 27863 19322 19066 20127 10008 27026 11737 14530 20953 13305 21729 18925 15913 15929 10751 29487 23687 10253 25400 17315 13136 13468 15872 12813 5960 20300 16775 12007 21767 20254 3601 24539 14402 17801 15213 9992 22494 15604 21596 12325 19786 8611 13169 17377 16267 2167 22676 21559 13230 23481 18358 15873 817 13332 2-deoxytetronic acid NIST 1731 1383 551 1114 3361 2411 1919 153 1666 1215 1381 774 940 1628 2224 1698 4648 3364 2143 1900 835 940 1402 1200 4209 3198 2438 1665 2200 1969 809 3955 1088 855 1687 547 2178 2111 3419 2542 1568 2945 1009 1148 2817 729 2121 1697 3453 865 2276 1464 1094 1996 1252 2415 3648 2015 1883 178 1484 1026 1252 1389 1199 2731 1600 1877 1303 2092 929 4480 701 3181 1470 365 2528 2285 1626 1841 1568 2945 1009 1148 2817 729 2121 1697 3453 865 2276 1464 1094 1996 1252 2415 3648 1335 2015 1883 1788 1170 1075 684 1922 684 2395 1623 3961 1255 2268 481 2368 4238 738 3078 3261 1593 2507 2181 2-hydroxybutanoic acid 29616 31892 17798 18437 37142 30727 24504 10216 5936 22404 23575 18697 19773 11109 29511 4820 36252 41397 37539 40225 19568 21144 12522 21914 57962 41056 38572 22506 41306 29352 17544 43119 14558 21303 40295 7043 29223 21201 32989 35358 22461 53552 32361 30094 32807 23452 18823 19119 38633 22153 45426 27566 19241 25861 23389 22399 29695 27926 53472 23055 42849 23226 24553 26163 25528 43106 36009 40217 31859 42708 22135 39275 11100 22524 58301 18196 27691 35666 30046 37426 22461 53552 32361 30094 32807 23452 18823 19119 38633 22153 45426 27566 19241 25861 23389 22399 29695 41894 27926 53472 35603 39926 19390 28774 22731 28683 13755 13725 37028 26755 29160 16949 48375 28592 20052 44229 19269 43263 40544 38067 2-ketoisocaproic acid 9983 10778 8151 11706 16260 10583 14268 7947 12781 9318 13646 4185 8789 8194 5834 5072 2896 17606 11707 8598 9899 6636 12044 12881 16544 13661 14121 11686 10238 15287 5596 4185 2217 4252 3594 8289 10176 11735 13116 16058 12454 10689 9414 13666 10951 11813 12060 11791 11616 11347 11473 3370 6392 6946 4306 3361 3204 15115 9993 9766 10163 6845 17485 13232 14554 24561 16477 12894 10551 18060 7863 2202 2714 8098 3515 9678 10766 11646 7671 14256 12454 10689 9414 13666 10951 11813 12060 11791 11616 11347 11473 3370 6392 6946 4306 3361 3204 10106 15115 9993 8794 9071 7337 10785 12442 11563 12435 10505 16199 9298 14287 5374 6437 5108 6034 2563 5118 15252 14279 13170 2-piperidinobenzonitrile NIST 691 600 312 348 1201 240 562 329 901 299 431 237 1009 441 691 551 211 808 869 276 618 360 511 529 472 174 600 496 363 281 586 246 725 231 334 724 627 167 503 757 559 303 702 604 575 450 642 517 461 176 243 1926 412 381 415 571 529 358 494 388 353 394 870 275 194 1914 534 424 867 284 95 1190 1018 88 646 445 440 172 429 310 559 303 702 604 575 450 642 517 461 176 243 1926 412 381 415 571 529 552 358 494 526 1396 189 584 232 140 278 804 588 817 629 562 625 400 416 926 251 1005 365 697 3-aminoisobutyric acid 3364 3548 1563 3492 2321 887 1304 2088 1325 5538 2365 3093 1894 5827 4164 4187 1290 4254 2330 3607 2742 3245 1968 4892 680 1874 2519 1398 3630 2079 4081 4355 1300 4945 4721 2266 2259 2028 2103 3652 1403 759 4149 1105 3755 3249 2808 3906 2698 1988 2577 2779 3720 1865 2793 3175 2347 3984 2460 3524 3812 1934 3472 1326 2848 911 2718 3937 2647 2843 4418 1777 2138 2638 1459 2357 2352 2562 3134 2954 1403 759 4149 1105 3755 3249 2808 3906 2698 1988 2577 2779 3720 1865 2793 3175 2347 2833 3984 2460 2281 1470 4136 1190 2915 3379 2956 1392 3304 2988 2012 2710 4519 3969 3576 1750 4642 1688 3084 3446 3-hydroxybutyric acid 25327 5155 8008 6214 16221 28318 5823 2392 12790 23463 4449 2760 15635 4434 5587 5024 12360 65608 151987 44501 5140 4938 3286 7294 61820 3770 40092 3513 28322 4171 4985 6865 23073 2717 12799 2771 16950 4841 5281 5773 10604 10969 23668 16228 5705 2864 5479 10396 14824 2373 2591 42478 3188 5231 7823 11723 4806 5279 20756 3914 12792 5267 7526 9576 5135 4746 24132 8106 13303 4491 6593 7754 20545 11509 19771 7467 15142 5588 2951 5322 10604 10969 23668 16228 5705 2864 5479 10396 14824 2373 2591 42478 3188 5231 7823 11723 4806 16001 5279 20756 21607 5171 17807 26732 2557 6207 3139 8310 15322 8441 4760 3084 36117 8487 6007 35799 3393 4882 18412 8642 4-hydroxybutyric acid 973 577 684 984 903 1489 1367 819 2217 1625 1897 580 1877 1770 1711 1100 2893 1749 1860 832 1520 949 1191 2012 1192 653 1347 1715 1245 1143 2419 744 2130 1347 2480 1153 1399 505 1726 1731 1658 1153 1647 1327 1085 1271 1201 1554 564 1520 913 1798 1233 1042 1431 1561 1244 1347 1004 1336 1107 1224 2253 1310 647 2015 1811 1681 1737 875 2443 3775 1327 2695 2631 1086 961 508 885 426 1658 1153 1647 1327 1085 1271 1201 1554 564 1520 913 1798 1233 1042 1431 1561 1244 1250 1347 1004 1507 2282 569 1071 608 697 770 1192 2677 1415 1875 1307 1967 1375 872 3298 786 3436 808 2155 6-deoxyglucitol 3821 1015 1211 1875 2006 642 975 1001 986 695 1160 749 563 949 1070 878 1159 867 634 1682 812 1486 2289 1203 3468 1044 637 1060 1715 793 1037 925 1164 1125 560 1368 1017 1310 850 754 723 1335 643 1250 1488 1347 1492 785 165 1037 1657 968 1104 995 1640 485 1950 759 944 962 1339 721 967 924 1197 568 515 785 1064 953 891 1052 1001 339 850 2226 1206 1418 852 738 723 1335 643 1250 1488 1347 1492 785 165 1037 1657 968 1104 995 1640 485 1950 2125 759 944 1092 594 880 1863 1265 2537 2040 933 676 1163 1176 750 631 1264 1083 979 667 537 805 623 9-myristoleate 1082 1628 1072 717 743 1832 706 803 1023 1444 2068 879 1388 672 641 1247 1744 1094 781 1770 521 807 734 1873 420 588 939 1282 1197 764 589 876 955 1436 652 1063 1575 1032 648 829 1681 978 1189 639 639 1298 912 1276 1626 1129 526 1215 797 691 849 987 860 781 538 1501 974 1174 743 606 606 811 976 918 669 726 719 1240 1135 2706 2437 2204 1872 877 462 699 1681 978 1189 639 639 1298 912 1276 1626 1129 526 1215 797 691 849 987 860 854 781 538 678 960 1223 1120 739 1004 540 1848 2296 1145 826 1740 843 957 968 1678 698 860 992 604 alanine 252405 268756 211697 326685 271421 210764 365537 466632 276420 329353 392690 322145 254302 360700 335852 372653 276763 246703 162599 308706 461424 381199 298632 395871 181745 469202 237624 375151 242279 447250 361845 178495 191578 548672 148158 340712 326073 442825 265449 249797 248844 390929 256785 234598 301286 395183 429116 394502 319191 360899 355794 185248 283890 349388 269637 273819 306983 351863 266945 383708 319502 377980 247899 256699 350440 249337 282191 271951 274837 431556 378772 173806 326385 155268 205603 334202 320160 423157 253201 289068 248844 390929 256785 234598 301286 395183 429116 394502 319191 360899 355794 185248 283890 349388 269637 273819 306983 393596 351863 266945 314767 264864 437003 290113 394266 456943 408735 251428 154009 227946 339723 254363 247150 325110 281680 208318 463402 246810 236981 231875 alloxanoic acid NIST 280 300 135 141 973 315 349 123 555 233 288 68 743 373 299 556 448 428 540 113 328 150 347 415 199 63 410 425 224 151 582 218 719 116 431 542 376 46 318 628 262 138 395 668 253 250 365 278 217 187 52 1587 196 227 203 292 297 219 234 234 161 191 497 175 61 1783 219 493 635 108 599 636 812 463 450 272 274 80 159 89 262 138 395 668 253 250 365 278 217 187 52 1587 196 227 203 292 297 295 219 234 355 1109 14 305 73 54 102 510 601 465 401 352 646 286 294 749 84 1508 106 644 alpha-ketoglutarate 739 531 704 598 656 1249 482 708 996 545 732 77 646 95 92 67 386 494 542 636 685 557 506 417 625 513 842 624 837 439 80 260 35 46 612 660 1046 537 599 706 777 788 694 483 554 787 696 717 907 606 589 86 54 132 77 171 96 694 440 751 594 432 1139 559 601 1123 722 462 910 582 620 421 51 1119 432 567 850 465 420 609 777 788 694 483 554 787 696 717 907 606 589 86 54 132 77 171 96 658 694 440 666 530 482 408 439 348 508 1058 74 679 508 139 79 82 51 440 56 1434 618 600 aminomalonate 3325 1570 1900 1359 4603 4245 2520 4608 3238 614 2550 5103 2493 3134 282 955 3457 1978 169 2752 6229 3206 2365 3236 3309 1006 2737 4841 2655 1699 4332 583 4715 3960 1767 5083 3307 832 2276 1800 4689 1212 3061 1872 1995 3684 2554 4214 3066 3182 1104 5317 2147 310 2918 3541 2776 2250 962 4621 438 3141 2618 253 2307 1771 1935 2107 3223 1488 2483 3108 4642 5864 2522 2024 2301 565 1235 1162 4689 1212 3061 1872 1995 3684 2554 4214 3066 3182 1104 5317 2147 310 2918 3541 2776 2674 2250 962 2966 1908 2134 2924 2409 3412 1186 6255 3399 2147 2182 8928 1612 2450 2337 3772 1321 3658 1129 1179 arachidic acid 2601 2842 1301 2483 1686 1919 1923 2311 3195 3204 2539 2532 2398 2896 2318 2948 2268 2482 2345 3368 2410 2753 2729 591 1772 1510 1893 2358 2471 2202 1150 2697 2674 1476 1877 1971 2592 1391 2382 2126 2680 2828 2562 1816 2249 1421 2782 2497 3202 2263 3043 2829 3010 2900 3419 2590 2477 668 2463 1895 3602 2221 938 2302 2091 1669 1629 1605 1301 2268 2157 1747 1927 5210 2289 1394 2374 902 2505 1538 2680 2828 2562 1816 2249 1421 2782 2497 3202 2263 3043 2829 3010 2900 3419 2590 2477 2312 668 2463 2036 2026 2685 1773 2164 1074 3300 3111 633 2864 2095 2859 3262 2354 2996 3583 2917 1951 3029 2409 arachidonic acid 1638 1409 1179 1382 928 1906 741 806 548 1085 1024 683 1709 891 1213 1466 1603 1686 2048 2341 517 583 825 715 1326 1237 1877 924 927 1303 846 1273 1163 1142 916 1110 1147 1371 1159 692 1638 1938 1284 1247 1010 1633 823 1074 1302 910 748 1604 1043 1149 1373 1059 984 1197 1032 1473 1449 1273 907 911 750 1601 1467 1190 1444 564 759 1639 1023 2068 1506 1949 1669 968 1128 966 1638 1938 1284 1247 1010 1633 823 1074 1302 910 748 1604 1043 1149 1373 1059 984 423 1197 1032 2232 893 35 1767 801 870 782 867 1337 1077 728 1048 1688 608 1485 1087 1188 1193 1653 1253 asparagine 1655 751 1316 1419 1290 508 914 2117 677 880 1144 1437 576 1135 1066 826 951 903 487 1513 877 1244 2357 878 1775 1080 1285 877 1586 1725 1442 1363 1323 1353 827 1153 1194 1306 1170 588 976 1272 756 783 1384 1253 711 1601 916 1022 952 828 1482 1555 1812 1329 1705 679 1557 1079 1028 1012 733 1442 1517 325 1058 580 724 990 1111 980 1015 311 760 1315 1065 1582 1427 909 976 1272 756 783 1384 1253 711 1601 916 1022 952 828 1482 1555 1812 1329 1705 1485 679 1557 990 578 1657 1289 1566 1086 1842 959 480 1057 1205 1044 641 1461 1425 846 1541 682 1222 830 aspartic acid 1351 637 509 571 435 289 536 476 177 459 195 477 679 474 424 612 531 463 301 507 386 399 552 471 543 587 482 219 458 361 447 276 422 322 259 379 219 375 581 310 190 438 293 402 393 269 401 400 389 251 410 555 698 588 349 999 524 501 397 431 778 327 187 697 482 149 398 422 429 338 539 177 417 495 196 491 245 746 554 419 190 438 293 402 393 269 401 400 389 251 410 555 698 588 349 999 524 1372 501 397 275 389 299 487 290 591 722 145 269 334 519 367 351 602 578 182 548 343 609 304 benzoic acid 1381 1126 1046 1301 1495 7046 1689 1267 1552 1804 1950 1727 1967 1505 1514 2639 4927 1437 1408 1282 1713 1440 1808 2059 1658 886 1372 1686 1657 850 2067 4523 1789 1921 3678 1164 1816 1469 1820 1497 1273 1246 1553 1569 1342 1743 899 1361 1911 1489 2343 1899 1014 1473 2234 1878 1403 1133 1346 1817 1716 1094 1594 2030 955 1471 1539 507 1410 1288 1866 3225 1651 3105 1896 1113 1280 1052 1652 1602 1273 1246 1553 1569 1342 1743 899 1361 1911 1489 2343 1899 1014 1473 2234 1878 1403 1483 1133 1346 2193 1847 1414 875 989 1766 1217 1679 4555 1247 1628 1427 2732 1618 1534 2337 2008 2476 2349 1573 benzylalcohol 1599 1566 1509 1451 3673 3306 2770 4177 1735 953 2740 1719 1975 2761 2705 3643 5080 1547 2924 1360 2416 1439 3200 3304 1858 1070 4738 1391 1250 1588 2416 4672 2975 1644 3379 3362 558 370 3496 4199 2825 1005 2623 1012 2299 702 1826 5526 1191 715 2780 1256 2257 3102 1136 2348 1789 1523 1290 1710 2072 974 4630 1033 654 2122 3448 1361 1101 1837 2449 3477 2534 1940 2022 2375 1424 1515 2031 731 2825 1005 2623 1012 2299 702 1826 5526 1191 715 2780 1256 2257 3102 1136 2348 1789 720 1523 1290 1955 1854 728 941 1624 1667 810 2933 2748 1180 3351 1536 1717 1591 1504 3898 1551 1426 996 1461 beta-alanine 3886 5128 6990 7336 2574 2387 5351 5366 5832 8504 6679 3625 5680 7683 6933 9720 1257 6955 6315 5592 6289 6279 9286 8327 6585 5562 6397 5779 7978 6809 7886 7425 7655 7601 1819 5523 5827 4996 7224 7415 5608 7301 7136 4812 5172 4796 5568 6230 6403 3514 8575 6210 7689 6359 9018 9564 7809 6529 5529 8478 9123 3785 6752 8223 1945 4451 5443 7509 6418 4757 9730 7986 5108 1175 6360 4642 5252 4755 5396 6471 5608 7301 7136 4812 5172 4796 5568 6230 6403 3514 8575 6210 7689 6359 9018 9564 7809 6969 6529 5529 6793 3750 4304 4870 4485 5641 7137 6148 4614 6401 6801 5148 9307 8183 5481 4203 7433 5367 9241 8034 butane-2,3-diol NIST 3047 2509 3832 3675 1095 4388 4463 2777 4085 3596 6786 4046 4610 5762 5311 6823 7328 3962 3350 3999 2993 2895 3062 3986 3687 2981 2666 3179 3796 4733 5070 1711 4272 2306 4763 2464 4375 4619 2924 773 3415 1999 2932 3903 3006 2975 3227 2420 4453 3809 3292 4124 5379 5047 6566 4473 4420 3800 3153 4247 4577 490 3497 5171 2210 3927 3917 3495 2945 2620 5905 33035 4671 5148 4528 2718 2696 3262 4681 3042 3415 1999 2932 3903 3006 2975 3227 2420 4453 3809 3292 4124 5379 5047 6566 4473 4420 4979 3800 3153 3868 2234 2864 3905 2194 3995 4988 4775 1151 3076 4880 2735 6237 4106 4139 5714 4129 6569 3971 3075 capric acid 312 293 419 325 86 350 263 227 417 515 448 208 454 299 128 489 387 114 288 386 266 95 463 269 145 193 287 278 502 166 376 601 298 270 206 306 392 281 308 152 380 294 406 330 297 394 369 392 614 418 529 489 426 316 436 446 329 338 232 256 413 212 253 437 212 372 25 353 452 168 407 537 173 511 198 267 424 249 237 289 380 294 406 330 297 394 369 392 614 418 529 489 426 316 436 446 329 306 338 232 464 219 310 543 213 400 322 351 318 387 394 215 570 326 354 524 288 439 451 282 cholesterol 84909 83395 99274 95649 83021 85455 77450 83431 92869 163556 187989 150063 294822 179814 357022 152955 147679 208567 278680 89525 70314 90092 122319 96928 93602 69486 84281 75885 156997 132533 140064 151140 98341 169473 178212 192194 262011 202400 346519 143127 84668 91417 107940 73037 95781 98295 107563 105224 135503 106151 197215 177133 112986 132396 158263 180883 173430 263987 228347 113945 115700 81955 96873 118341 80563 80828 96291 189312 84532 124374 233623 248095 139379 152968 209570 187250 196971 154579 526257 320174 84668 91417 107940 73037 95781 98295 107563 105224 135503 106151 197215 177133 112986 132396 158263 180883 173430 153627 263987 228347 111638 102047 96426 90392 72045 80260 87858 101626 104669 123354 139110 107886 187751 131456 132516 156080 116616 180806 242808 240057 citric acid 77520 38196 51249 56794 52851 63661 47811 53991 41982 63806 43677 29051 56983 34390 25700 44285 65428 43084 68068 54987 33506 32440 52577 46707 52054 30120 37541 40722 46385 49349 41654 36147 54696 31616 55322 54777 68155 24173 32944 38644 77694 59490 61148 47842 42335 46193 54271 70181 50072 39529 40657 43254 32553 33991 25663 41348 47226 31446 54170 57011 44571 24834 60323 37104 28723 40588 44082 40302 39993 43687 37709 39278 60880 38174 63829 53751 71436 24798 25035 27020 77694 59490 61148 47842 42335 46193 54271 70181 50072 39529 40657 43254 32553 33991 25663 41348 47226 35099 31446 54170 81265 47044 58325 50282 32483 31345 42713 69554 44359 63802 32212 40122 54684 46949 28450 35980 47412 49465 37247 45827 citrulline 2722 1904 1632 2292 3228 3157 1591 2767 2215 1751 2637 1945 828 2836 2245 2882 3284 2348 1033 2016 3556 3030 2946 2237 3416 2055 2249 2443 2576 2437 2787 2496 2483 2701 4406 3190 1999 1368 2287 2465 2411 1986 1684 1621 2552 2605 2300 3324 2228 2459 1889 2524 2074 2027 2483 2982 2655 1963 1671 1758 2379 3077 3070 2073 2522 934 1914 1711 2780 1306 2637 2639 2271 2700 2244 2553 1921 1719 2170 1607 2411 1986 1684 1621 2552 2605 2300 3324 2228 2459 1889 2524 2074 2027 2483 2982 2655 2633 1963 1671 2301 1657 2156 2183 2056 2927 2116 2831 2842 2772 3101 2631 1410 2417 2332 3240 1791 1653 1685 1402 conduritol-beta-epoxide 855 504 209 377 534 649 633 358 189 596 607 422 321 373 393 306 419 161 273 194 200 296 333 1040 499 158 644 318 814 373 319 1360 226 624 701 712 1103 449 598 312 1077 576 178 168 566 895 419 408 177 586 426 633 323 284 262 356 197 579 218 425 211 357 385 819 573 139 369 265 436 536 460 1290 217 421 808 418 725 517 459 269 1077 576 178 168 566 895 419 408 177 586 426 633 323 284 262 356 197 786 579 218 160 372 206 157 592 414 407 518 179 569 455 405 411 405 374 383 197 785 791 219 creatinine 10522 6874 8040 13135 2708 5758 4463 14539 5922 10902 13038 13379 2096 8377 6738 12428 5739 4199 5609 13278 12384 11319 9911 5676 12801 15030 4564 5153 10982 13636 4772 16493 4516 10533 4506 6290 7637 16299 5296 6003 15944 12091 5108 2771 7889 13263 5843 8973 12818 8356 18061 1449 16518 12493 12144 11785 5953 11225 9693 9542 17611 7556 8805 8833 13280 3408 12064 5976 4982 13058 4208 8461 3474 4838 6221 8405 11160 14824 10735 13165 15944 12091 5108 2771 7889 13263 5843 8973 12818 8356 18061 1449 16518 12493 12144 11785 5953 6745 11225 9693 11315 3492 23727 4943 12099 17684 7995 9704 5052 9625 5873 11458 6661 14078 10028 6819 21103 2202 11302 5668 cysteine 11072 6901 6717 7867 3497 598 5741 10919 884 3644 1034 2276 1703 1321 1908 1505 434 1410 678 10477 5367 6211 7414 3544 6285 4794 3310 2277 3651 5429 1339 330 1280 4045 244 2220 1211 2683 2016 1066 2547 9709 4268 4920 7428 6551 6292 5612 1168 787 5770 752 2833 2306 2083 2463 2146 1326 792 8787 7703 3859 1426 5608 4475 311 2392 2687 2769 3932 3758 220 759 109 505 2252 1666 2349 3356 1444 2547 9709 4268 4920 7428 6551 6292 5612 1168 787 5770 752 2833 2306 2083 2463 2146 6223 1326 792 5580 3670 8375 3834 8198 6427 8084 1543 499 2907 4570 1856 905 1683 2522 251 1622 716 1236 1044 cystine 676 83 244 2520 68 52 28 163 150 119 77 119 103 83 83 126 78 106 68 1341 128 1556 483 56 6510 6306 55 100 422 1111 53 57 55 220 81 60 2392 76 68 50 51 474 69 43 129 2507 96 152 119 48 407 81 123 23 54 627 376 205 86 76 310 106 96 59 1580 70 98 34 731 92 105 124 67 98 86 10724 265 108 139 282 51 474 69 43 129 2507 96 152 119 48 407 81 123 23 54 627 376 54 205 86 49 96 2123 263 860 9214 3484 69 47 75 65 72 102 125 187 124 323 112 281 67 epsilon-caprolactam 1847 1599 1343 1517 1065 360 245 217 396 328 555 223 311 312 1738 381 559 542 1118 1071 1488 1173 2099 1656 1725 119 1410 207 1573 316 310 825 326 275 629 1419 674 168 216 360 257 1225 1431 253 1207 1519 1168 1565 1088 384 342 1658 240 278 322 1158 304 195 1244 2246 1987 467 792 316 972 504 674 1305 551 1297 1271 1019 1535 356 638 1010 1159 1256 267 215 257 1225 1431 253 1207 1519 1168 1565 1088 384 342 1658 240 278 322 1158 304 1515 195 1244 250 726 216 282 851 211 1804 528 799 1652 1986 1015 356 1663 1527 1006 279 825 360 328 erythritol 1893 1835 1439 1139 1220 1809 2250 1382 2059 9455 1751 1985 1620 1434 1418 1855 2084 1063 1314 1378 1671 1858 1966 1587 1459 1602 1640 1519 2399 1765 359 2047 1710 1007 406 2152 2131 1306 1741 1984 2062 1947 1156 1142 1254 1471 1970 1857 2001 1010 1999 1287 1332 1700 1345 2032 1626 1255 786 1574 1423 1527 2208 1560 1090 2186 1743 1422 1469 3988 1129 3375 1300 1400 424 2103 1709 1262 1588 1153 2062 1947 1156 1142 1254 1471 1970 1857 2001 1010 1999 1287 1332 1700 1345 2032 1626 465 1255 786 1514 1549 1120 1073 1379 1124 1188 2390 1792 2282 1899 1440 1225 1859 1697 1526 1579 1426 1238 1044 ethanolamine 3278 3661 4653 4083 2848 2681 4657 3886 3844 3822 2653 3474 2845 3051 2949 4909 3254 4244 2731 3189 3570 3230 6737 4074 2763 2937 5213 5291 4212 3745 3981 3140 4695 3510 2066 4860 4481 2190 3745 3214 4593 4705 5001 3662 4576 4966 4458 4151 2884 3220 3747 3656 3529 3264 3418 4866 4956 4354 2755 4646 3168 3086 2183 3553 2791 3488 3513 4588 3756 3261 4337 3640 2802 2586 3332 5277 5697 2262 2826 2372 4593 4705 5001 3662 4576 4966 4458 4151 2884 3220 3747 3656 3529 3264 3418 4866 4956 3626 4354 2755 4805 2646 3004 3543 3417 2164 4296 4665 3444 3988 3291 3587 4375 4317 3825 4623 4332 3393 4960 3443 fructose 369 291 447 394 438 349 1733 245 268 285 377 259 591 389 183 331 651 308 339 321 435 328 242 125 118 303 134 568 285 177 219 137 473 362 484 541 413 295 533 363 667 390 574 376 323 380 213 448 164 361 370 352 577 300 314 817 269 437 28 409 287 226 307 174 229 412 428 344 479 296 358 188 445 553 406 538 438 271 202 414 667 390 574 376 323 380 213 448 164 361 370 352 577 300 314 817 269 448 437 28 348 463 341 412 250 252 134 311 528 491 388 376 393 407 472 384 397 369 388 448 fucose 159 269 107 122 181 355 128 115 227 287 141 154 236 75 190 199 65 84 205 148 42 86 401 436 143 151 115 100 116 136 168 178 104 128 139 268 224 115 175 180 82 173 129 114 189 179 192 149 162 331 144 202 167 115 203 279 118 102 193 62 103 136 426 366 141 239 151 64 111 110 127 193 73 138 151 105 94 95 104 86 82 173 129 114 189 179 192 149 162 331 144 202 167 115 203 279 118 91 102 193 124 183 149 152 196 170 129 253 222 252 103 205 231 101 207 261 103 248 145 171 gluconic acid 450 121 445 250 232 274 204 226 226 287 338 250 275 253 289 468 414 182 364 303 396 214 242 470 220 207 288 141 436 254 264 526 283 245 280 466 222 193 149 228 496 316 317 198 306 313 239 334 363 347 285 520 292 288 227 488 255 154 262 112 444 222 274 273 244 140 343 245 390 242 207 401 284 334 282 259 367 237 202 161 496 316 317 198 306 313 239 334 363 347 285 520 292 288 227 488 255 251 154 262 413 374 197 252 127 177 254 527 197 487 342 354 316 385 389 411 198 269 188 260 glucose 535068 750196 868668 501117 538799 646305 545956 522732 641608 484670 445644 665464 465906 470412 425103 416289 388741 440341 610159 573869 467430 535733 402084 513664 462782 438453 590458 681764 516424 392132 464463 610958 627817 369821 653188 604234 426443 420083 521062 655019 558597 411955 758586 568830 672355 474386 551963 509247 444150 638447 413618 579927 607366 508332 471478 517446 456216 414753 552111 384286 507462 611944 606940 541921 570760 541741 609377 653850 695337 437084 353000 399177 409758 698869 634057 574126 542764 523818 451867 517339 558597 411955 758586 568830 672355 474386 551963 509247 444150 638447 413618 579927 607366 508332 471478 517446 456216 416854 414753 552111 459159 549496 508641 551535 669474 421291 478676 661929 620452 693236 571307 801403 390162 466581 607960 464110 447709 357016 402713 555148 glucose-1-phosphate 390 408 359 225 586 761 352 293 586 364 445 272 524 288 359 458 646 317 397 307 328 340 208 412 342 246 369 375 334 282 388 468 372 288 658 282 313 238 304 436 360 330 429 544 392 284 381 411 507 439 273 890 477 321 387 358 389 343 427 249 149 429 478 376 310 504 516 435 567 349 293 374 650 751 264 226 300 285 235 287 360 330 429 544 392 284 381 411 507 439 273 890 477 321 387 358 389 337 343 427 263 690 275 410 261 349 206 488 695 444 386 466 364 257 272 422 317 372 269 337 glutamic acid 9348 8147 7788 5563 1958 6842 5832 4816 7621 5209 2878 9348 5328 9530 6695 3282 2259 6215 5616 7278 5324 6842 6469 11416 8685 10093 1721 4286 6932 4063 5188 7892 5412 3417 7244 3652 2297 3957 12748 6654 6122 2925 5450 7751 4692 2224 8302 2619 4063 3045 4310 7463 11309 10384 10330 4506 5017 7300 5144 3487 10541 7059 5303 12483 10357 5184 2423 5663 6675 5014 5232 2329 2820 2351 5096 2882 1994 8102 13564 9923 6122 2925 5450 7751 4692 2224 8302 2619 4063 3045 4310 7463 11309 10384 10330 4506 5017 12410 7300 5144 3206 5032 2162 7274 4864 11349 7784 2822 8148 4520 6335 5296 3559 8672 9603 3307 3301 3953 9032 6897 glutamine 153132 42405 55991 84568 76447 2738 16133 45064 12547 20694 7701 26954 5946 38912 38893 10307 4254 27376 11111 77590 33260 57879 108157 20967 142981 48421 30775 32933 67323 73227 41056 13734 49762 33714 3530 57670 38112 17744 36613 22624 28676 62983 14967 41694 66786 58162 54673 22148 21142 4867 61637 33100 45296 35168 56633 60228 81299 32479 42436 39588 64739 28037 12529 37958 51989 440 24459 18014 33229 31631 33844 11643 39069 430 7141 90609 38444 57503 34351 35833 28676 62983 14967 41694 66786 58162 54673 22148 21142 4867 61637 33100 45296 35168 56633 60228 81299 82653 32479 42436 38079 9404 50792 66569 46608 95922 89403 11924 4435 55409 32619 32745 16075 44886 56288 6948 46997 5212 36171 26318 glyceric acid 1581 1532 2223 2438 2259 2001 1690 1180 2711 2179 1892 1588 3195 1287 1734 735 2333 2896 1558 1178 3146 929 2219 2491 2169 1101 1855 3502 1749 1578 903 2431 1606 1431 1473 1739 1674 1758 1961 2445 3522 1554 2439 1836 1703 2549 1378 2185 2758 1346 1746 1655 1929 1564 2129 1857 795 2727 1596 1977 1636 1566 3248 1779 2209 1072 1652 1954 2954 1406 1783 1365 1315 1930 1909 997 1706 1317 1668 1941 3522 1554 2439 1836 1703 2549 1378 2185 2758 1346 1746 1655 1929 1564 2129 1857 795 2278 2727 1596 3441 1780 1441 2588 1622 2391 1186 1769 2882 2904 1580 1992 1747 1840 2429 1409 1320 2145 2646 1856 glycerol 48128 58278 29492 36575 24790 56224 19086 12984 42085 23403 33534 19590 38508 20070 17814 44176 32765 37262 25376 41832 32786 35229 18122 19207 14053 25914 61017 11257 35685 20724 34184 40131 27555 19877 35496 21766 83579 30663 22334 14964 58255 55564 39893 37539 10319 54736 15026 30820 49847 26207 27067 32281 18311 19476 20925 34849 24585 23576 28502 54887 32596 47624 28913 50235 15720 36947 40755 21828 36271 18627 36078 44932 27381 58223 54469 83122 88686 20613 13411 15820 58255 55564 39893 37539 10319 54736 15026 30820 49847 26207 27067 32281 18311 19476 20925 34849 24585 33718 23576 28502 52797 46187 44715 38084 11308 25615 15806 42880 49042 22763 16998 34054 33787 29003 21973 53252 26684 45138 35217 25593 glycerol-alpha-phosphate 174 193 167 91 154 215 104 131 223 160 171 150 237 253 297 112 188 214 140 161 200 196 283 187 134 218 139 110 169 202 188 293 73 176 135 180 183 167 250 177 224 220 170 165 156 134 274 81 258 231 133 159 161 188 259 261 204 85 163 209 192 152 166 130 199 176 117 183 210 151 117 308 100 210 163 160 163 68 181 167 224 220 170 165 156 134 274 81 258 231 133 159 161 188 259 261 204 146 85 163 181 105 153 204 127 150 198 188 187 196 107 169 217 203 391 167 157 254 216 196 glycine 37636 21021 35386 35529 56013 51263 67230 98661 31558 77148 60459 220523 46339 49431 42701 85797 70143 39017 34841 59011 65717 59103 33511 63436 42271 37003 64350 57041 42109 27271 70889 62030 61917 70477 38598 58362 41342 94343 41926 51024 41397 35104 37260 37803 27311 41103 28170 88032 28532 74921 47830 66566 50763 71312 60285 48902 26276 32612 28422 69709 72158 50747 30716 51126 52904 29161 39112 53172 37597 37324 60898 47899 88517 74395 24831 38476 36334 76945 48500 35208 41397 35104 37260 37803 27311 41103 28170 88032 28532 74921 47830 66566 50763 71312 60285 48902 26276 49415 32612 28422 50313 39076 104347 32041 52968 93773 34481 63222 40282 32369 42048 99963 60569 47532 47729 64812 58407 43097 37186 45207 glycolic acid 683 736 653 1016 1688 1057 1618 780 962 999 1083 908 1803 729 1110 1064 1715 746 698 562 980 687 889 1180 1009 69 940 1177 949 881 1085 2516 606 942 1201 586 980 870 1259 891 1471 747 461 1272 1156 1016 672 936 475 1095 991 900 1145 758 1121 817 1016 858 709 993 1047 951 1154 869 904 1152 981 937 663 793 972 1813 1705 1441 1114 849 718 1066 609 1089 1471 747 461 1272 1156 1016 672 936 475 1095 991 900 1145 758 1121 817 1016 1168 858 709 1409 1871 773 1207 888 1199 643 1295 1148 728 688 1063 1377 673 713 1394 849 1842 1363 903 heptadecanoic acid 3568 3353 2757 2677 2004 4234 2344 1968 1940 3660 2342 2412 3322 2763 2343 3657 3680 5199 4815 4722 1977 2464 2826 3098 3404 2337 3506 2253 4104 3091 2063 2861 2611 2462 2917 2185 2943 2625 2263 3106 3679 3947 2914 2239 2172 3168 2024 2844 4232 2049 2562 4441 2564 2995 1689 3902 2483 3163 3212 2976 4411 2203 1815 4119 1976 3073 3159 2629 3702 2134 2552 4051 2583 2370 3562 3183 2845 2459 2207 2445 3679 3947 2914 2239 2172 3168 2024 2844 4232 2049 2562 4441 2564 2995 1689 3902 2483 3448 3163 3212 4490 2795 3209 3449 1252 2307 2967 1773 2639 2659 1745 1939 3597 3591 2664 3557 2586 3728 977 3054 hexitol 1580 929 595 532 1028 572 1113 628 482 603 1005 760 204 744 642 576 544 1171 460 1078 448 569 600 1784 962 94 1106 446 283 718 604 1614 279 330 1155 1270 1949 732 953 316 907 67 831 508 636 853 348 778 548 939 555 963 613 531 566 602 418 343 317 454 284 414 924 1339 641 336 630 405 1434 933 570 299 481 739 1430 457 1415 641 490 432 907 67 831 508 636 853 348 778 548 939 555 963 613 531 566 602 418 1293 343 317 804 603 485 632 1084 270 560 819 445 888 634 393 194 542 758 662 371 1277 1464 487 hexuronic acid 1106 750 836 368 947 1769 1147 1099 1477 848 492 1141 801 1304 683 1055 1065 637 1333 750 1155 723 1070 868 477 662 523 737 726 939 831 1389 818 605 1221 930 1017 841 475 353 1876 730 698 261 984 1346 929 991 847 942 971 1162 938 501 973 2305 525 873 678 1000 1178 520 1077 699 480 1204 774 738 232 1036 792 331 1142 626 1130 1095 951 652 788 493 1876 730 698 261 984 1346 929 991 847 942 971 1162 938 501 973 2305 525 597 873 678 1106 993 582 911 1064 1380 852 691 1080 1071 1162 755 796 1019 1091 1196 1374 896 872 1199 hippuric acid 506 760 482 107 690 544 1575 300 363 257 436 728 377 616 282 421 466 325 818 203 542 735 2978 2066 1675 275 429 614 239 192 272 883 266 602 1302 505 1487 470 634 672 1545 371 308 399 1225 5247 1386 325 245 873 334 357 308 449 439 261 403 91 1242 142 292 507 810 550 682 882 315 621 642 412 124 790 349 458 627 201 21377 193 591 287 1545 371 308 399 1225 5247 1386 325 245 873 334 357 308 449 439 261 403 1266 91 1242 1489 874 768 334 771 460 523 645 637 192 544 598 147 1113 522 346 698 743 2455 747 histidine 9753 3888 5826 6836 4502 717 740 5363 833 579 698 1331 446 2157 2749 856 968 1444 880 5705 1974 2613 10716 1053 10097 6136 1766 1539 3424 8792 2079 1469 2241 1788 898 3789 2726 1567 2236 1276 2184 3708 1308 2515 8342 5415 3221 990 830 1119 6199 2428 5025 2493 7218 4233 9036 1974 2906 1308 4116 1678 1246 3435 3400 610 1282 865 2645 1636 1613 1120 1795 841 1005 8307 3802 4609 3067 2540 2184 3708 1308 2515 8342 5415 3221 990 830 1119 6199 2428 5025 2493 7218 4233 9036 3034 1974 2906 3779 1076 4258 5662 5727 9833 9724 950 858 4479 1725 2475 1099 2347 4287 1100 2834 705 1949 2721 hydroxycarbamate NIST 4995 4599 3753 3472 5137 9633 7013 2659 8397 3532 5275 1939 8501 7956 4752 7440 12925 7103 8514 2627 5328 4169 7725 8264 5737 1807 7770 8762 3924 4909 10675 6648 14774 3978 9818 5280 6080 798 10474 5910 7620 2617 7241 8383 3898 4442 4724 4537 5686 4457 1600 7878 4624 4357 6003 4871 11875 4647 4928 7430 3634 3857 8582 7122 3121 6782 2125 5909 4077 3435 4137 11632 8223 11945 9696 4078 2809 1413 4513 1726 7620 2617 7241 8383 3898 4442 4724 4537 5686 4457 1600 7878 4624 4357 6003 4871 11875 4046 4647 4928 7121 4531 1275 8464 2722 2045 3481 8929 10677 5230 5326 4129 10202 4513 4105 7002 1711 11331 2943 12193 hydroxylamine 24108 38182 63230 54532 30832 43730 57448 46330 59943 55017 74304 35513 71419 102303 51477 110208 59086 50243 57235 33530 47512 31038 94271 59583 35410 24823 62729 50487 42008 47529 82082 43595 83633 49995 58457 59867 53092 20677 63849 55145 43271 42298 52999 60279 31808 57138 57467 46512 45012 48316 55196 59139 39402 55277 48997 89185 62587 64553 39816 62257 29596 33467 55288 54803 20841 45086 55507 55583 44328 28496 95607 99896 52974 64798 70756 41670 33233 25279 37620 31533 43271 42298 52999 60279 31808 57138 57467 46512 45012 48316 55196 59139 39402 55277 48997 89185 62587 45553 64553 39816 66041 51240 21722 47647 16783 49180 74254 66484 44562 53628 48090 36568 105095 45575 39943 110508 30845 72829 83150 82400 indole-3-acetate 562 686 1129 567 840 1378 1835 904 1105 1366 1348 2207 871 2341 1936 1512 1034 974 1469 977 2293 1345 1588 1082 1272 1577 1165 2022 1605 1206 983 3591 1656 1192 1161 1743 839 1480 890 926 1502 829 1046 424 1179 907 3301 784 651 1717 1681 659 1420 2890 2697 1508 1074 648 1734 806 2323 1133 1766 840 801 1439 1193 1631 635 1623 762 2017 1183 1199 1256 1298 1768 1068 1060 1312 1502 829 1046 424 1179 907 3301 784 651 1717 1681 659 1420 2890 2697 1508 1074 819 648 1734 588 808 1081 292 1418 1817 1423 639 933 1931 1317 1545 1700 1810 1696 1632 1150 526 715 1413 indole-3-lactate 991 945 726 710 844 621 1760 1234 545 1096 1057 1142 425 1630 1465 1252 866 872 741 593 553 665 1218 978 1153 1346 647 808 1297 1682 582 1238 510 712 1086 1096 781 1709 1211 799 1410 1170 620 604 1036 763 1804 824 614 1511 1673 401 921 1724 1839 1437 888 767 1543 835 813 1709 1173 1167 1228 990 841 812 934 1931 605 2309 436 628 824 809 903 797 1287 760 1410 1170 620 604 1036 763 1804 824 614 1511 1673 401 921 1724 1839 1437 888 996 767 1543 1001 857 505 600 1100 660 1253 1214 716 1434 1139 1066 1000 2149 1393 851 1120 749 860 1208 indole-3-propionic acid 1706 526 609 235 805 1156 590 761 396 2537 595 1275 2073 544 342 794 323 626 465 1988 848 1502 2708 880 713 156 314 914 2923 571 512 1354 1135 598 874 422 1165 965 342 648 6207 503 686 129 883 2169 2053 288 901 695 480 228 1474 1066 617 389 1240 287 532 1354 380 789 3332 552 395 203 371 1660 1700 816 491 1166 3895 1104 596 246 1297 609 316 262 6207 503 686 129 883 2169 2053 288 901 695 480 228 1474 1066 617 389 1240 3560 287 532 629 409 1260 293 1078 1255 229 430 433 1070 666 940 772 517 583 651 556 749 1795 398 isocitric acid 1446 794 839 944 937 1158 830 968 906 1091 849 582 1050 713 583 716 1270 792 1239 1040 440 616 1004 934 1006 703 560 694 882 909 869 758 838 436 849 1022 1026 483 675 599 1513 960 936 767 783 746 1111 1238 1097 677 787 664 583 490 552 845 834 597 983 952 953 480 1141 848 596 822 850 739 699 864 725 855 1047 611 1325 1062 1246 553 525 568 1513 960 936 767 783 746 1111 1238 1097 677 787 664 583 490 552 845 834 754 597 983 1377 767 749 854 698 577 523 1275 858 1115 689 714 932 853 563 738 682 1139 610 813 isohexonic acid 126 117 81 152 190 175 160 124 232 131 143 92 121 184 83 155 189 140 139 107 114 64 148 70 145 56 113 130 159 115 159 170 149 110 179 147 168 88 99 179 44 95 139 151 118 154 113 225 179 218 157 227 69 120 150 157 134 130 162 117 179 132 200 106 97 126 111 147 184 68 130 73 127 238 162 105 136 105 92 106 44 95 139 151 118 154 113 225 179 218 157 227 69 120 150 157 134 168 130 162 158 205 34 134 132 80 132 168 232 153 183 111 117 150 152 136 134 317 88 187 isoleucine 34095 32714 31922 48239 49309 24857 32984 33602 36117 35870 34614 27810 24376 36759 34068 26120 38873 39443 27644 31114 35705 33612 38451 42188 58236 47440 44824 33412 30293 45090 38363 33411 43310 31124 52248 35905 24169 35718 32315 44135 34236 38752 34945 45226 41486 40673 39146 34944 37482 37598 38804 27662 43845 40638 39584 32308 50690 36907 31706 43030 39670 32043 33552 36127 43311 44335 48778 42500 26128 48415 35930 28587 37514 25293 27920 30864 36357 32499 33676 42375 34236 38752 34945 45226 41486 40673 39146 34944 37482 37598 38804 27662 43845 40638 39584 32308 50690 39506 36907 31706 31453 30439 34572 42606 46290 37734 46420 29118 35231 30279 38275 30816 34819 44814 38845 32149 49606 31196 34572 37642 isothreonic acid 452 617 394 467 600 748 593 646 1061 679 441 532 584 581 302 480 564 586 538 403 550 716 689 665 523 671 570 720 484 724 528 809 600 355 554 863 627 562 689 718 890 243 424 321 471 545 447 816 817 547 425 514 525 677 588 794 696 548 289 539 568 341 892 546 525 809 577 313 772 586 633 147 575 440 711 806 192 443 468 643 890 243 424 321 471 545 447 816 817 547 425 514 525 677 588 794 696 549 548 289 707 552 450 407 664 480 439 903 805 635 687 547 424 543 472 657 698 320 642 462 lactic acid 91297 147942 95397 131901 115774 187124 258188 102641 207695 102736 210483 119708 166847 167123 129796 144583 150714 102961 87974 96378 259420 171744 105013 124679 68169 282313 83946 164332 99389 166473 127982 91711 130358 224557 145109 80648 175783 193862 142497 180339 137791 191232 94407 127865 110992 130595 175387 114293 195334 151520 154300 85143 104784 176001 122531 81185 106199 136663 124487 121598 110556 204177 157939 144989 178089 301381 88791 118057 87355 219983 177181 105111 163406 86289 142168 84693 81129 184831 98841 233404 137791 191232 94407 127865 110992 130595 175387 114293 195334 151520 154300 85143 104784 176001 122531 81185 106199 126814 136663 124487 110936 302697 113973 107450 135583 193679 110932 154373 120386 74772 188289 119801 153439 118938 94018 161134 142193 177513 120089 98942 lactulose 307 400 350 323 476 468 350 138 219 165 230 130 199 177 202 1050 431 164 148 420 255 267 204 395 135 154 180 279 183 161 148 263 245 115 240 271 209 235 231 223 4087 430 289 150 230 486 242 258 302 85 230 223 454 186 155 557 166 361 240 327 322 235 185 235 299 387 245 172 188 212 215 247 319 208 435 356 198 222 134 337 4087 430 289 150 230 486 242 258 302 85 230 223 454 186 155 557 166 368 361 240 764 893 195 197 174 210 299 883 257 399 274 140 254 194 138 312 213 242 201 191 lauric acid 3498 1750 3682 1929 2768 3092 1930 1293 6459 3037 3289 2338 6187 2694 1786 3359 4331 3069 2692 4069 2439 2208 3943 3276 2014 1733 2796 2633 3068 1991 7531 2076 3070 2787 2895 2813 3895 3504 1876 2147 3574 2826 3105 2522 1477 2845 1944 2955 6511 4516 3113 3559 3745 2381 3341 1985 3768 2444 2490 3899 5545 1906 6781 3444 1960 3914 3041 3616 4253 2649 4217 4515 4927 5034 4182 4518 3903 1846 1545 1849 3574 2826 3105 2522 1477 2845 1944 2955 6511 4516 3113 3559 3745 2381 3341 1985 3768 2237 2444 2490 2701 2827 3616 2870 1273 2113 970 4954 5400 2623 2231 4089 3134 2498 2894 3277 1802 5155 4658 1371 leucine 99412 84315 75139 114328 126376 57364 80990 87554 61978 84016 88214 71386 58723 86626 99679 91392 89244 105361 72632 74682 105617 93157 102309 106609 137581 103792 98980 71624 82352 109984 83505 81642 103151 84958 89976 84657 67906 96108 71365 97879 85547 98083 92617 114497 116777 106074 91428 99395 101431 94912 97296 79253 116966 102865 112053 91842 121783 119717 83892 109144 92795 82825 75400 86383 124060 80619 115384 97437 88973 114656 89811 71824 86777 59414 68969 84735 95712 93737 87140 96782 85547 98083 92617 114497 116777 106074 91428 99395 101431 94912 97296 79253 116966 102865 112053 91842 121783 97634 119717 83892 82801 79519 94664 108539 117638 88996 99574 72560 75401 77586 97360 99449 98109 115311 119448 72617 125519 68207 88932 90981 levoglucosan 335 139 326 136 139 873 292 514 366 349 293 90 131 124 289 381 192 143 432 123 191 452 152 589 500 489 415 285 740 101 202 381 457 196 299 1634 95 353 183 807 265 124 44 141 107 87 182 1796 242 396 231 154 168 86 748 550 186 144 294 403 1724 230 114 125 316 452 276 150 123 335 698 61 1597 1153 107 3020 111 218 69 241 265 124 44 141 107 87 182 1796 242 396 231 154 168 86 748 550 186 179 144 294 385 160 55 134 180 180 114 540 534 449 228 122 227 634 299 145 224 197 216 158 linoleic acid 5860 7326 4422 3749 2351 6706 1560 2057 1635 2321 2311 2752 5970 1834 3086 4681 2881 7883 7120 7112 1420 2884 2310 2763 4502 2045 6115 1315 3645 2448 3070 2589 3201 3055 2660 2965 4929 4163 2153 3172 4991 6372 6416 3844 2238 5808 2148 3448 5525 2495 2041 7230 2992 1744 2976 5497 2153 3984 4630 4742 4767 5027 3040 4360 2567 2736 3573 2642 3675 1750 3193 3991 2226 5951 4789 9150 5150 1893 1718 1891 4991 6372 6416 3844 2238 5808 2148 3448 5525 2495 2041 7230 2992 1744 2976 5497 2153 3662 3984 4630 6239 4021 7086 5845 1020 3029 2085 3870 4432 3220 1754 3194 4919 3241 3694 6138 2965 4699 5282 2821 lysine 53944 43482 42184 48120 46365 11396 12993 33481 12017 8515 12448 13336 6364 28197 31241 13787 17460 22875 14412 32120 25107 25662 64080 15512 55876 32525 25409 23332 35878 37919 31424 24091 32514 20268 15804 43253 26052 6194 27542 19554 31205 45733 17115 35439 50480 48758 33512 15038 10906 19304 41061 40255 22537 24590 34471 40210 56101 25764 30811 20023 26460 19603 17717 24897 30924 9355 17050 10964 32347 17032 29280 17041 27758 13036 16073 50694 31652 19634 21994 18984 31205 45733 17115 35439 50480 48758 33512 15038 10906 19304 41061 40255 22537 24590 34471 40210 56101 34581 25764 30811 45158 15887 16226 46003 34709 33134 54952 15687 13252 38608 4232 25156 18049 28233 35689 15307 20768 11333 16049 37911 lyxitol 1590 897 1181 1244 1258 2118 3561 1525 1656 1337 2074 1588 1524 1852 1563 1804 1883 1794 1056 1301 1597 1200 2170 2077 1326 1329 1194 1504 4721 1942 1101 2149 1166 1307 1445 2653 2146 2756 1822 1681 2666 1295 888 1122 1293 1951 2273 1735 1465 2061 1839 1558 820 1646 2194 1987 1644 1803 908 1573 1506 1440 2818 1759 1302 1966 1291 1354 2009 1531 1178 2325 1126 1326 1402 1816 2867 1603 1558 1127 2666 1295 888 1122 1293 1951 2273 1735 1465 2061 1839 1558 820 1646 2194 1987 1644 1340 1803 908 1793 1464 817 1089 1300 1220 2007 1766 1806 1753 1941 2053 1322 2078 2042 1230 1646 1465 835 1036 malic acid 307 273 242 122 378 103 179 277 267 318 276 198 419 254 177 374 255 308 225 248 228 209 328 233 243 182 211 188 284 251 243 311 326 179 232 261 385 119 235 193 325 297 245 451 245 260 280 405 475 88 276 200 192 289 158 279 278 230 195 334 239 209 417 242 151 77 306 194 148 256 253 281 348 196 231 319 351 167 141 174 325 297 245 451 245 260 280 405 475 88 276 200 192 289 158 279 278 246 230 195 377 229 298 301 184 160 254 308 292 233 237 230 325 314 181 303 312 375 289 150 mannitol 2306 2549 1214 980 826 1002 19081 647 987 613 816 529 869 7184 745 758 799 622 591 783 1109 700 1346 1012 1092 2925 5965 904 4845 783 829 1218 898 595 8563 3605 666 804 730 6360 5984 953 485 878 1128 1047 1444 845 505 809 865 4246 10168 6939 863 2775 1110 197 776 631 1061 579 3095 1317 453 892 677 608 961 392 642 695 710 915 1581 5015 795 781 656 1284 5984 953 485 878 1128 1047 1444 845 505 809 865 4246 10168 6939 863 2775 1110 797 197 776 1156 724 479 973 6095 710 1467 917 654 18182 881 765 571 2843 1231 300 776 845 1007 892 mannose 27142 25490 30363 30223 26239 23985 19490 22496 29114 28359 22963 24217 27990 23334 25137 24913 29225 28415 57571 28386 17632 25331 30393 26127 27986 20608 27454 27478 18406 18015 19651 23993 22119 18286 36097 22152 20931 16845 26902 23670 27811 20566 35499 25209 28781 19454 21733 32867 34913 25687 21114 42285 28764 26554 27404 24455 25945 18689 34972 22969 30430 24942 35025 24372 21580 26525 34559 34189 20836 19267 15734 21505 31652 39808 42999 21598 24995 18274 20109 21044 27811 20566 35499 25209 28781 19454 21733 32867 34913 25687 21114 42285 28764 26554 27404 24455 25945 18749 18689 34972 26416 20084 24216 30775 25921 15526 28448 33529 35157 31804 23758 36416 33100 28445 28547 31405 29313 21996 20283 42013 methionine 4693 4066 5696 2849 6551 2387 5343 7565 2360 5627 4027 4326 2061 2816 1891 2041 1365 4246 2738 6713 4989 4788 6784 4944 5656 6248 4600 4296 1158 5410 1125 2169 2379 5057 915 4975 4041 5809 4118 3807 3783 4917 4544 4998 5876 6756 4277 6358 3342 4999 2954 619 3691 5329 2288 5277 4119 5425 4694 6431 5066 5746 3163 4482 6570 2448 5232 4035 3909 5196 4032 437 948 2941 1503 4366 4961 6213 5480 4752 3783 4917 4544 4998 5876 6756 4277 6358 3342 4999 2954 619 3691 5329 2288 5277 4119 5829 5425 4694 4667 2734 7575 6225 6693 6632 6120 3433 2332 4139 5591 3864 1512 3493 5485 443 1606 1833 4967 4425 methionine sulfoxide 480 329 273 340 400 389 302 256 435 224 213 692 471 1132 1597 1303 1797 368 323 263 299 138 319 294 295 159 413 440 267 225 1632 1003 2152 360 1829 437 278 137 309 343 363 158 421 400 390 370 382 383 236 294 152 1829 918 532 1622 899 1626 271 228 267 220 237 355 240 229 219 248 355 571 184 318 2297 2288 333 770 285 285 204 182 142 363 158 421 400 390 370 382 383 236 294 152 1829 918 532 1622 899 1626 556 271 228 432 428 133 430 242 220 217 425 453 445 426 422 887 1306 685 2046 1519 460 147 398 myo-inositol 17796 11128 8463 11158 12856 12155 13533 12390 9564 12633 13978 12222 11174 11445 9831 12532 15764 13953 13460 14763 10014 12332 16794 15996 12584 8297 14952 10683 15826 11930 9405 16210 9178 10656 12178 17418 19293 10766 12335 9042 19852 11800 9844 8726 13776 17054 16462 16478 10728 12720 13424 13456 10501 11160 9878 14579 11367 11085 8125 11749 13824 10141 20034 11447 10811 8729 11964 11465 16247 12165 9626 23778 11304 8656 13813 16569 16091 10180 12085 9632 19852 11800 9844 8726 13776 17054 16462 16478 10728 12720 13424 13456 10501 11160 9878 14579 11367 12859 11085 8125 16089 12246 1256 8561 12194 9700 11954 16732 10845 18168 12566 14206 12865 15536 11319 13575 12337 13079 12744 10087 myristic acid 1987 2376 1528 1210 668 1793 841 841 842 1507 1285 1102 1899 991 1077 1282 1166 2043 1239 2508 805 1039 1369 1136 921 955 1879 1003 1096 1278 1223 1555 1064 880 22 926 1800 1549 829 880 1754 2076 1467 1108 954 1816 686 1417 2810 1065 1043 2178 1115 1232 1133 1444 891 1415 1113 1831 1826 717 1416 1617 808 1381 1388 1356 132 232 1268 1886 1341 2133 1922 2340 1746 1072 829 854 1754 2076 1467 1108 954 1816 686 1417 2810 1065 1043 2178 1115 1232 1133 1444 891 1267 1415 1113 2542 1467 1653 1391 546 1167 1074 1517 1954 1368 1236 1261 1164 1356 1414 1372 1009 1602 2161 1129 N-acetyl-5-hydroxytryptamine 18035 21184 24531 21552 14603 40783 20861 18347 20542 26957 24729 25168 19247 26622 19710 33752 56475 19047 19739 19498 18507 19149 24676 20016 21869 16541 14041 17932 21462 25839 22033 43632 21362 21466 25057 17456 16786 20840 19429 16251 19540 23885 19702 14942 19174 20253 26509 23096 25691 19706 28803 15813 29457 26531 32209 21049 19769 22309 15988 22049 28392 18141 24351 26360 20513 14642 21138 17342 15357 17638 19747 18296 21059 60234 19619 16109 23281 18420 22916 22422 19540 23885 19702 14942 19174 20253 26509 23096 25691 19706 28803 15813 29457 26531 32209 21049 19769 18587 22309 15988 20618 17408 22459 21388 17608 21791 21591 22411 40599 21113 18786 22988 33033 21280 25488 23546 25988 16566 29890 19680 N-acetylmannosamine 62 45 83 63 182 44 18 83 92 63 370 102 19 94 66 67 80 39 54 125 77 88 44 373 72 74 36 274 106 64 28 209 82 1012 68 47 110 73 91 1711 69 60 57 47 72 96 67 78 88 74 48 40 88 60 75 437 41 84 71 54 111 75 56 71 77 48 37 76 52 73 72 122 93 44 63 76 79 54 57 84 69 60 57 47 72 96 67 78 88 74 48 40 88 60 75 437 41 368 84 71 61 2258 91 53 80 62 60 78 21 47 89 99 68 58 115 87 70 60 95 68 N-acetylornithine 883 927 1317 1193 1692 507 130 751 991 366 235 874 451 814 1198 64 511 356 262 1013 1474 1977 1419 1138 2443 926 982 376 514 1359 355 972 353 483 522 765 1418 180 2033 460 1433 1355 1679 683 2060 3177 1363 143 822 296 503 781 411 276 648 714 625 1124 1057 227 1053 1296 1901 275 1238 943 1196 946 2761 1231 571 942 1952 298 806 959 789 143 742 1071 1433 1355 1679 683 2060 3177 1363 143 822 296 503 781 411 276 648 714 625 352 1124 1057 658 924 1779 838 1262 1897 1392 1084 762 1420 199 1680 1415 768 2072 623 578 2331 674 1089 naproxen 30 20 6247 25 20 33 17 49 77 160 7 25 41 38 30 42 24 4758 27 5387 42 44 24 3 779 29 13 8 69 33 3 89 19 27 25 48 30 22 18 55 32890 26 40 5 15 11 32 57 51 35 30 59 9 14 7 27 76 18410 55 1048 53 42 52 50 30 1866 30 48 16 277 62 84 70 30 31 26 43 5515 42 28 32890 26 40 5 15 11 32 57 51 35 30 59 9 14 7 27 76 13 18410 55 19 26 38 19 24 98 38 34 18 2565 20 6568 68 49 27 21 5607 77 37 32 nicotinic acid 4622 2306 600 1173 7173 3455 3817 770 4931 1780 1843 482 14935 3793 2582 4932 3663 4432 5915 717 3523 1175 1879 3401 1265 681 3638 3923 1960 958 5448 2295 7003 1029 5034 3147 3430 353 3732 4451 2418 1207 3148 6306 1850 1274 1696 1840 1412 523 432 10817 1997 2480 1465 2357 2498 2862 2581 1853 1116 1568 4475 1436 597 13009 2036 3850 5168 974 3877 8988 5868 4455 3332 2227 1665 674 1722 1036 2418 1207 3148 6306 1850 1274 1696 1840 1412 523 432 10817 1997 2480 1465 2357 2498 4110 2862 2581 4162 8520 321 4401 713 541 864 4257 5582 2353 2660 2185 6803 2286 2684 6858 1359 18149 1532 6720 oleic acid 14423 17920 556 536 384 16674 174 110 4051 9229 166 5094 11915 29 426 270 6277 13730 16552 20738 146 144 29 139 643 172 15372 313 4883 6288 4450 420 6470 304 6768 330 16156 7208 120 295 9669 1047 525 6426 5110 9293 174 348 18296 5973 5616 877 451 6899 6637 347 4260 708 8955 9641 765 8299 414 6000 5467 710 311 8175 15599 4696 244 367 164 546 972 1076 13844 6194 217 4000 9669 1047 525 6426 5110 9293 174 348 18296 5973 5616 877 451 6899 6637 347 4260 8811 708 8955 13447 7901 11821 10771 177 7659 3722 385 701 742 6312 447 10698 507 240 10727 4547 152 13650 536 ornithine 28454 17870 19156 26069 28340 19351 35044 49344 21874 25661 19424 34397 12237 26300 24462 33134 20281 24945 8015 23806 24785 22686 45784 27505 40274 19615 26710 24703 40789 25828 33359 30076 34092 31305 28694 36010 17837 23090 25677 24538 22327 24924 11783 21507 28315 25048 26674 41606 21162 18796 37830 20731 24380 30095 31762 34800 29979 18738 12742 39938 30717 16987 28759 32892 29423 7443 15767 23088 25909 14642 24740 22307 20223 16083 14004 24382 19137 25333 35839 23523 22327 24924 11783 21507 28315 25048 26674 41606 21162 18796 37830 20731 24380 30095 31762 34800 29979 30620 18738 12742 21580 11203 20049 21310 21568 24578 33804 34531 22478 23949 31032 17926 14798 24991 27776 24394 27008 14495 27623 13145 oxalic acid 45118 25294 12534 14871 130427 48374 49911 12327 62150 23312 24621 7639 167082 34676 36716 32980 49583 58096 37611 10155 33433 13565 25205 37797 16974 6425 41833 46582 18976 14869 41705 23739 68813 18868 41745 32876 26093 6636 48746 49407 39274 16842 42568 87799 23539 24666 30239 23672 21783 21035 9394 125592 20870 32949 27043 29518 44700 28531 28478 24203 13146 19792 55839 21129 10346 186743 24616 40924 60489 13195 49840 67920 78832 51365 39226 24085 23138 9823 17799 13079 39274 16842 42568 87799 23539 24666 30239 23672 21783 21035 9394 125592 20870 32949 27043 29518 44700 53962 28531 28478 43193 120684 4562 68479 10112 10898 12845 46455 66844 28044 33153 24283 66866 23734 24224 67306 8455 225235 14687 67212 oxoproline 80667 96177 94256 99849 84674 140207 160118 158168 135928 145554 131525 116493 129582 99776 97106 139426 165398 132856 95293 105598 90991 93162 113937 151023 87972 70094 125006 142059 94447 108971 137889 116480 148188 114994 102571 162332 83937 98474 131244 130380 139848 76110 105958 112075 99932 119260 125408 178784 109967 134979 106985 101771 142232 120260 135790 116606 142691 108727 91893 136309 86452 97906 136334 153267 112216 77046 112010 125683 104780 90422 124447 98603 123072 167910 106655 86106 109120 92752 132692 86405 139848 76110 105958 112075 99932 119260 125408 178784 109967 134979 106985 101771 142232 120260 135790 116606 142691 132874 108727 91893 133152 117064 89506 101616 94663 83182 93488 130646 150724 135055 122700 92035 96808 105841 104936 136751 114124 103315 115335 111467 palmitic acid 34856 38194 28576 18427 20687 41384 19987 20406 24691 32735 31726 23934 34436 27327 26900 31810 35926 43062 39920 40539 16257 21647 26526 25707 28218 21772 32456 22466 38274 30186 25480 28228 26525 22110 31780 17756 36019 31408 22449 23708 32570 35826 30012 23965 20124 31794 19895 24319 41029 26195 31332 43471 26095 27202 28709 33794 23062 31376 29997 29431 30739 25760 30420 34313 20483 30514 30741 24494 36714 24028 29982 46872 26462 41653 40652 34958 28742 24774 22715 22758 32570 35826 30012 23965 20124 31794 19895 24319 41029 26195 31332 43471 26095 27202 28709 33794 23062 28267 31376 29997 38516 27464 31347 33436 14179 25072 24782 32716 43947 30466 30080 23215 35547 25475 29285 37803 24757 42730 49396 32733 palmitoleic acid 1030 1603 68 432 328 1889 144 231 198 780 626 362 1088 283 505 519 174 1550 601 1820 127 457 255 246 604 240 1343 388 1295 285 558 423 503 198 478 696 1647 889 293 381 677 1487 637 388 403 1924 158 915 1437 508 464 1607 585 458 598 1077 240 821 440 947 714 977 518 75 266 420 832 584 1997 308 453 1016 348 1239 1059 2330 1689 874 192 302 677 1487 637 388 403 1924 158 915 1437 508 464 1607 585 458 598 1077 240 366 821 440 1221 797 516 244 69 764 124 904 1025 1145 586 614 1039 645 735 1074 267 668 1002 403 parabanic acid NIST 1485 1096 372 305 4567 222 1759 415 3136 467 1099 307 1911 650 1338 1487 638 2225 2504 188 1390 629 539 1421 801 162 1328 971 592 288 948 467 1567 324 553 1734 1608 326 702 2078 1857 358 1388 1343 953 638 1187 1484 1127 800 623 5772 367 853 370 1030 605 557 997 872 245 766 2634 294 381 8740 1154 1616 2814 605 1799 4180 2562 426 2173 820 688 292 826 241 1857 358 1388 1343 953 638 1187 1484 1127 800 623 5772 367 853 370 1030 605 1137 557 997 829 5619 298 525 341 265 216 2771 1956 1507 1726 1468 955 760 585 3630 350 8566 348 1181 pelargonic acid 539 1932 6734 3019 3514 5447 6648 2527 3890 8133 4492 4630 7391 6548 4203 9737 6879 4189 3795 4327 2946 3906 3616 5688 3750 1792 3421 5495 4314 5070 10925 8145 5997 3329 6654 4292 4315 4249 4858 3408 4289 2739 3102 5506 2894 5440 3480 4482 6217 4924 9926 5210 8572 4099 8644 3722 8499 7282 3186 5907 3443 3622 3056 7070 2034 4109 3416 2395 3761 3133 6139 11530 3996 5935 4343 3275 2886 2542 4307 5423 4289 2739 3102 5506 2894 5440 3480 4482 6217 4924 9926 5210 8572 4099 8644 3722 8499 3354 7282 3186 6700 3039 4167 6548 2088 6540 2953 3938 4206 3923 3713 3830 8622 4948 4559 6549 6572 5342 9017 7158 phenylalanine 16782 13846 18501 19027 16238 9117 16380 16264 8477 19603 12236 13146 6737 18234 9990 16614 12369 13602 10621 15251 12392 13148 17524 15608 14479 16178 12942 14422 16619 16820 12603 10638 15043 13462 12233 16706 11242 13343 10289 13469 15597 15379 16869 15363 17362 17000 14570 15950 14932 16168 15163 11273 17440 22748 13991 18373 21328 15224 11253 15746 14969 15401 11868 14272 15163 8646 14338 12809 15193 13641 10227 8449 9769 10086 9796 16042 17486 15289 13117 13766 15597 15379 16869 15363 17362 17000 14570 15950 14932 16168 15163 11273 17440 22748 13991 18373 21328 15891 15224 11253 17087 11762 19544 15645 15962 13652 17574 11193 11031 18588 13266 14916 9998 27119 17628 9967 21613 7337 13597 13476 phosphate 50368 47862 46912 54822 53139 68512 49736 39973 56389 42877 62859 51709 64219 55465 48993 61567 50315 44516 46107 57090 54265 51683 58810 51152 48639 30519 38855 34603 58887 31421 40341 101598 51881 54423 38609 52449 52862 45118 34225 39673 63782 40018 51476 40717 44101 57343 49047 40637 52638 48276 39386 46290 64058 42377 54376 68994 37175 55085 42633 75796 48635 45010 63245 56997 44944 45039 45652 43921 56650 32901 50352 85925 34987 64940 59615 47409 44648 47897 44048 34142 63782 40018 51476 40717 44101 57343 49047 40637 52638 48276 39386 46290 64058 42377 54376 68994 37175 45436 55085 42633 42653 44286 39612 38175 42331 40027 49981 77454 62338 52633 46538 55504 60652 57645 59276 70131 39411 52723 52628 44587 pinitol 69 19 47 37 50 24 35 8 59 36 54 51 43 71 27 48 43 446 446 32 33 46 28 35 44 59 32 26 10 10 57 33 37 42 34 95 507 257 428 158 31 48 51 61 44 44 68 80 103 50 68 124 28 35 24 36 51 435 167 36 44 12 35 33 51 116 30 48 43 29 43 68 25 71 50 335 367 47 238 431 31 48 51 61 44 44 68 80 103 50 68 124 28 35 24 36 51 21 435 167 30 97 25 51 14 27 23 59 272 43 44 35 92 45 57 41 14 138 424 556 proline 10976 16480 4428 9805 5330 46914 29098 65117 44282 28301 18808 19079 39443 21916 15476 45862 68364 36220 35182 11839 36103 50697 7246 20537 37408 42405 32936 32812 15724 12426 11400 56355 37528 51873 47310 19868 10227 71118 32671 6506 37850 18170 35529 29152 31462 11203 11001 33527 12273 27869 10060 41130 13787 19631 41725 14028 37881 12552 13413 18060 13425 20904 42001 39473 68118 41627 15079 5527 35156 51982 11878 74262 48900 53259 49432 11155 10348 30043 10363 12509 37850 18170 35529 29152 31462 11203 11001 33527 12273 27869 10060 41130 13787 19631 41725 14028 37881 11025 12552 13413 37943 40769 32631 29237 45540 27178 11397 13621 47461 8256 16135 12199 46117 24992 14094 65009 23855 62491 43018 42389 propane-1,3-diol NIST 2179 1320 1723 2014 2441 3766 1752 1275 3899 2059 5680 2118 2334 2704 1879 2545 7144 1993 1998 1831 2168 2858 2304 2616 2812 1655 2056 2132 1970 1937 2048 5440 1940 2031 3806 1155 2731 1944 2295 2253 3054 2277 2243 1492 1815 1406 1625 2549 3450 3519 2711 2465 2041 1724 2973 1616 2021 1877 2706 1468 2674 2840 3449 2723 2443 2852 3152 2465 2297 2713 3332 6041 3718 5450 4130 1053 1207 1681 1308 2131 3054 2277 2243 1492 1815 1406 1625 2549 3450 3519 2711 2465 2041 1724 2973 1616 2021 1500 1877 2706 2471 2901 1736 1634 2275 2067 1738 4052 3608 1751 2184 2355 3090 1750 1910 5516 2365 5279 2931 1691 pseudo uridine 2781 2189 1807 1659 2022 1830 1191 2401 1986 1452 1810 1578 1730 2277 2028 2144 2534 1473 2261 2064 1911 1431 2851 2156 2517 1838 1835 2007 2219 2370 956 2030 1787 1550 1422 2605 2241 968 2241 2461 2692 2036 1792 1412 2187 2007 2574 2094 2348 698 2057 1951 1764 1179 2415 1670 2360 2026 1710 1512 2479 1261 2949 1867 1813 1517 1886 1508 2256 1961 1657 1942 1732 690 1824 1926 2186 1824 1663 1885 2692 2036 1792 1412 2187 2007 2574 2094 2348 698 2057 1951 1764 1179 2415 1670 2360 1779 2026 1710 1373 2055 1555 1783 2076 1457 1731 1669 1966 2938 1856 2357 1913 1921 2508 2441 2285 1693 1885 1667 pyruvic acid 11938 15923 8609 10647 9273 17661 26988 14799 25676 11426 20631 498 14154 588 609 715 749 11769 6690 10117 20946 19477 10779 14995 3642 26496 10748 12112 12344 10997 389 620 270 1167 1278 3395 15460 22644 15767 19339 12305 21058 9063 11572 11568 10499 16459 8990 15618 10128 14138 454 491 858 527 652 363 16753 11102 11921 12634 23839 15067 15994 18508 29678 6139 9369 12881 14871 17188 326 298 868 510 7545 8676 24579 13119 22293 12305 21058 9063 11572 11568 10499 16459 8990 15618 10128 14138 454 491 858 527 652 363 10900 16753 11102 9886 32922 12486 9202 14885 18681 13076 16064 11350 4673 18729 439 607 400 415 437 428 20522 12993 11003 quinic acid 275 426 100 63 942 594 366 85 481 778 478 582 52 983 468 708 83 118 79 147 74 217 100 727 90 76 582 888 721 456 138 499 68 182 1356 273 495 409 543 299 1156 52 60 165 470 709 452 130 330 707 546 736 110 955 262 514 41 597 266 71 61 114 142 594 85 225 61 494 894 335 127 308 47 370 26 185 3942 273 239 112 1156 52 60 165 470 709 452 130 330 707 546 736 110 955 262 514 41 168 597 266 941 84 387 94 287 322 217 127 1141 525 544 699 87 728 239 1520 97 111 560 154 ribonic acid 172 152 123 145 178 227 314 145 256 174 185 246 244 188 152 225 245 174 159 199 215 194 147 280 180 107 144 154 403 179 131 276 115 156 200 317 237 321 161 154 360 180 136 111 146 187 329 148 186 166 261 154 121 200 226 255 161 141 124 117 170 136 231 178 146 162 111 154 286 159 90 357 192 154 208 243 578 185 212 118 360 180 136 111 146 187 329 148 186 166 261 154 121 200 226 255 161 195 141 124 184 107 85 147 155 164 111 216 227 148 184 240 183 208 154 238 149 191 156 154 salicylic acid 77 25 32 96 43 178 464 31 169 75 73 28 66 461 85 106 117 190 6941 20 37 82 1496 64 30 108 54 161 1678 79 173 446 38 168 96 67 51 50 44 2294 42 29 260 80 110 82 48 73 69 79 107 108 58 113 99 84 58 60 11894 76 82 41 1093 48 32 1080 67 49 455 36 59 88 130858 670 109 62 27 66 84 535 42 29 260 80 110 82 48 73 69 79 107 108 58 113 99 84 58 146 60 11894 49 39 125 85 24 242 92 26 91 65 102 34 57 43892 79 61 57 71 271 60 serine 28096 15648 18596 24063 29756 18705 16774 28023 14665 36570 22014 36469 14741 23454 22041 27040 30796 19204 13607 23076 25144 25866 22573 20447 26559 15399 20427 17069 24134 16174 23337 27296 19589 30571 20791 25214 21508 22363 16119 17956 16039 18406 19713 18755 23267 16783 14108 24977 16898 23356 19156 15912 22649 16946 24185 30921 16201 21775 20066 18845 21947 22270 8891 15046 20173 11927 17055 21194 20558 18892 21722 20287 33320 23540 15224 19511 22501 24153 15342 17779 16039 18406 19713 18755 23267 16783 14108 24977 16898 23356 19156 15912 22649 16946 24185 30921 16201 25404 21775 20066 16976 14091 28296 24928 22796 29007 18514 17671 20929 23021 16740 26996 21350 22016 28473 19543 21769 16095 21843 16906 shikimic acid 739 991 1595 772 876 1937 343 245 600 2297 2867 573 717 1060 1629 3761 7097 135 644 483 499 2384 1130 4995 1879 409 518 1551 1205 1363 1247 1384 1088 3986 2702 227 438 512 192 291 1369 717 2278 874 1289 2140 1837 762 7668 590 1661 1595 1878 999 1625 2785 2411 429 501 3182 958 873 913 764 1021 1011 451 667 1666 2445 917 763 3619 13461 8918 539 186 361 224 291 1369 717 2278 874 1289 2140 1837 762 7668 590 1661 1595 1878 999 1625 2785 2411 1985 429 501 871 652 1204 4073 1046 4377 598 1142 1622 1089 1473 2305 1525 1700 1328 2855 671 2613 443 434 stearic acid 174382 159140 178929 147430 118543 193827 116507 123205 172482 204986 178802 139770 194747 180952 145749 193454 198128 206060 186784 209774 109653 128120 182646 149284 169260 148539 154516 152224 246531 168695 148383 151133 165340 124662 157783 131748 188611 176409 119253 149914 163227 168443 157781 125774 110635 156242 130501 134973 218095 155241 182369 221520 145066 154632 158964 177779 129696 176080 157509 155953 206358 124273 177625 207058 130940 163598 206986 171545 186950 156686 205524 289003 161035 189141 173004 147879 136458 151890 133626 149844 163227 168443 157781 125774 110635 156242 130501 134973 218095 155241 182369 221520 145066 154632 158964 177779 129696 149151 176080 157509 188078 149676 165387 155500 94576 138433 184700 195123 237289 167448 164202 140862 214910 151850 157094 199775 145010 233531 265848 178332 succinic acid 231 182 337 349 231 444 247 224 224 230 330 441 382 631 371 830 1081 277 263 177 259 210 350 309 193 122 216 278 223 264 672 715 693 663 414 320 345 119 157 253 367 184 327 259 226 404 228 316 306 341 251 335 408 473 514 740 582 72 165 257 240 182 330 263 209 144 272 182 253 63 271 609 83 1463 604 291 164 165 204 241 367 184 327 259 226 404 228 316 306 341 251 335 408 473 514 740 582 288 72 165 197 161 194 313 231 212 310 407 243 254 292 636 563 654 432 759 539 417 125 239 sucrose 276 7400 628 379 238 228 410 82 250 167 178 174 242 268 286 1045 1260 99 80 512 284 212 410 224 106 283 161 197 312 190 170 171 152 190 382 596 215 367 162 266 1432 416 182 180 321 471 1868 623 346 94 1943 297 212 123 209 823 239 243 259 429 398 183 149 177 165 35 160 223 248 249 337 256 506 903 872 567 189 288 146 309 1432 416 182 180 321 471 1868 623 346 94 1943 297 212 123 209 823 239 741 243 259 371 497 88 118 191 231 609 1009 324 352 396 424 631 507 470 492 121 279 265 219 tagatose 379 357 515 511 403 488 1878 381 472 285 276 378 624 352 308 146 453 414 393 335 389 319 124 165 73 288 325 558 279 372 371 304 517 507 569 510 462 362 521 363 639 336 531 376 333 491 482 517 520 386 335 519 549 300 262 747 96 418 364 365 389 392 392 253 234 389 436 334 442 304 330 333 463 534 420 410 411 311 342 409 639 336 531 376 333 491 482 517 520 386 335 519 549 300 262 747 96 511 418 364 131 480 409 600 677 348 249 131 503 587 371 459 414 390 424 378 696 491 389 417 threitol 399 285 293 239 306 423 518 473 434 596 619 276 306 227 241 441 589 360 229 393 345 348 977 465 450 213 295 303 552 295 210 475 219 198 313 320 429 499 305 411 655 245 152 223 251 371 375 420 859 441 640 371 232 290 309 477 444 377 172 344 389 219 567 718 313 869 862 277 355 395 283 564 198 359 336 338 146 277 292 277 655 245 152 223 251 371 375 420 859 441 640 371 232 290 309 477 444 240 377 172 421 305 208 120 353 211 226 778 435 324 492 375 269 386 254 408 638 1009 463 214 threonic acid 1778 1056 1789 2182 1803 1594 1546 767 1391 2229 1116 4471 1844 3205 2664 3051 4523 2632 1343 1676 1823 707 2000 2239 1623 378 628 2435 1791 1072 1762 6989 3490 2913 2257 1331 1044 1835 1225 1976 3429 1117 2848 1562 978 1975 1395 1727 1593 2223 949 6362 5781 4029 3982 3264 1476 2503 832 1283 1373 750 2241 1482 1969 190 1245 1543 2058 847 1123 4592 5079 2880 4618 461 1670 639 1617 999 3429 1117 2848 1562 978 1975 1395 1727 1593 2223 949 6362 5781 4029 3982 3264 1476 1636 2503 832 2459 678 1176 1791 1639 1575 1235 1638 1181 3219 797 6692 4794 4495 4835 3026 1320 800 2111 1183 threonine 19416 8781 12280 24266 27326 12513 15517 36838 11475 30265 13230 18600 15501 16545 17867 23487 12110 12445 16849 17765 30946 18894 20979 20402 21344 15678 22805 16186 23190 14448 18411 18272 21977 29544 12784 16480 12280 15018 18803 15403 14430 14294 15160 16017 17813 18221 12241 28716 11601 21733 15361 10710 23826 19082 18204 34252 18389 16481 31403 28097 18655 16053 12697 13108 18499 7422 13971 15151 19024 16002 13029 14554 15360 9658 10943 13121 14731 20429 19046 13227 14430 14294 15160 16017 17813 18221 12241 28716 11601 21733 15361 10710 23826 19082 18204 34252 18389 24050 16481 31403 18929 11100 27222 23563 17784 22753 18425 15518 8479 21089 17011 11878 11428 17405 18433 14216 18074 7386 13073 30221 tocopherol alpha- 6309 5861 8271 9386 3136 6620 5693 5727 2887 5676 5410 3118 4376 5200 6080 3211 4220 5578 6520 6972 6086 7706 12386 7755 6981 5171 8343 4096 8408 5073 4392 4041 2568 3340 4817 4036 4193 4241 6859 2716 7195 8553 10344 5381 6724 8804 8810 9496 12013 4307 8242 5506 3764 5379 5079 4332 5030 7344 5312 8917 11628 7844 9190 7865 7038 5842 9914 4674 5982 4837 6006 6860 3799 4386 6102 3258 3432 2879 14002 3137 7195 8553 10344 5381 6724 8804 8810 9496 12013 4307 8242 5506 3764 5379 5079 4332 5030 4095 7344 5312 7777 6633 7405 8467 5779 5616 7325 7774 7337 5665 6775 4358 4843 5894 4144 4741 4432 4862 5763 5910 tocopherol gamma- 1396 1468 2315 1607 490 474 680 1436 1213 924 448 692 2088 1021 1060 1407 774 472 789 627 917 973 908 1289 735 1331 757 272 156 595 824 1238 477 1487 549 337 624 1012 1666 452 1465 2523 1090 2317 735 536 1091 1138 1741 617 299 993 1354 500 798 1413 1500 722 657 2155 1351 843 451 1157 976 1360 1120 649 190 480 2373 1093 988 1129 928 429 637 739 1834 594 1465 2523 1090 2317 735 536 1091 1138 1741 617 299 993 1354 500 798 1413 1500 476 722 657 1416 2076 1151 1871 598 972 1368 481 599 504 209 698 1434 698 525 1199 1246 874 521 989 tryptophan 20215 21269 26582 35647 3562 4298 309 24368 6915 13178 10506 27760 436 20406 18402 1836 6264 6813 700 30359 11372 24947 42637 3533 43254 47420 7512 6375 27913 42695 3714 28132 1913 25382 11824 16881 24034 33412 13757 7852 13988 33757 4453 641 27815 30509 20577 6809 19413 9927 38339 689 21822 14695 34045 25249 29326 26530 16528 10538 34017 15245 15645 22145 41960 519 18567 1619 20123 28129 820 6568 1162 3113 10412 30313 19859 27177 25556 32982 13988 33757 4453 641 27815 30509 20577 6809 19413 9927 38339 689 21822 14695 34045 25249 29326 5760 26530 16528 11670 471 38306 16059 44400 50673 47946 8671 2527 28867 2841 21149 3415 27581 39417 4302 34715 654 34469 4148 tyrosine 43972 56901 56642 63985 44035 31593 31801 41164 51900 40462 41070 42246 19418 39043 48795 41743 48225 44947 14329 47584 41783 42941 65763 43189 44259 65813 49174 40498 49814 52652 45305 62203 45638 47899 58588 50604 51791 54767 47200 36427 50279 63081 45714 53523 55064 47631 55286 40222 46564 55209 54106 45669 56069 44216 63486 56015 56352 50755 29332 51967 46843 47291 67704 47719 53681 45694 41503 31142 59132 41254 43500 48187 35340 50090 41723 49335 50792 51708 49779 45268 50279 63081 45714 53523 55064 47631 55286 40222 46564 55209 54106 45669 56069 44216 63486 56015 56352 61999 50755 29332 58829 41887 57589 63469 53485 46057 55895 41978 61231 66628 54275 48495 35230 49444 70440 50091 52143 49055 51659 30949 urea 138373 176425 132793 153840 154176 386706 188953 169481 350295 206159 259815 141353 206580 128369 168689 216801 225953 199380 241678 137458 255096 220263 270640 255829 268403 150835 267574 251905 295763 152079 206353 501289 247667 99424 381545 170741 264638 71298 233511 98643 315864 155751 237878 225853 213090 166157 203419 227454 270942 240650 95632 201023 126042 300484 253283 255989 295989 177967 151611 160710 263150 223373 355484 346220 203229 339782 245472 222104 255933 205844 183357 597598 197234 402436 365037 243443 164268 165025 248609 81604 315864 155751 237878 225853 213090 166157 203419 227454 270942 240650 95632 201023 126042 300484 253283 255989 295989 138604 177967 151611 322936 259137 111755 181261 194584 136034 222744 395517 346571 140166 218738 247772 243929 287611 174094 530923 91464 464368 207319 258868 uric acid 32957 32590 15497 28704 36094 10579 20423 23545 51295 15038 22031 4153 14853 26903 43805 11187 25051 25593 34973 16035 15124 14523 37189 14760 62516 35112 29262 26755 33673 40177 22964 38104 19135 16731 28047 25516 36306 18170 29436 36537 31063 39494 16560 33479 35033 11134 26862 20411 41868 11832 41323 25020 37676 45110 54016 26744 33535 35670 27484 12257 31815 10403 45635 27245 38511 22599 38183 22992 27571 38050 20593 19097 20002 9651 25405 28793 41096 24325 17843 30977 31063 39494 16560 33479 35033 11134 26862 20411 41868 11832 41323 25020 37676 45110 54016 26744 33535 25834 35670 27484 25737 25778 17971 31192 35640 14171 30201 20370 38162 41306 50083 30598 34310 47903 51993 15551 26286 15475 33479 30163 uridine 237 212 384 348 75 18 248 145 90 326 119 139 267 252 224 297 174 195 131 174 124 229 446 276 240 274 128 288 273 319 184 58 449 186 25 167 119 95 52 165 178 241 281 277 309 214 321 233 164 105 312 263 300 262 266 252 297 397 178 185 359 121 241 287 142 123 115 205 234 162 120 142 204 74 187 136 175 89 253 147 178 241 281 277 309 214 321 233 164 105 312 263 300 262 266 252 297 298 397 178 146 155 200 273 158 134 364 124 48 289 291 152 348 368 326 152 147 206 259 186 valine 179948 143750 140852 226370 235821 137317 148738 141399 150469 173804 133829 125725 105554 171750 192528 160073 183162 184733 138321 140725 200271 167431 186872 216146 206578 175156 224238 151372 175968 195718 175655 193785 181363 140899 223704 137837 126244 147179 156313 194269 166327 182256 169977 219968 206982 177930 147450 168672 183387 183019 159759 145284 216674 194869 192428 158043 208152 176572 149430 224507 194764 147421 160060 174121 184446 185543 230201 197667 150448 226705 176173 134769 144261 146938 140689 146171 169529 148071 165796 165356 166327 182256 169977 219968 206982 177930 147450 168672 183387 183019 159759 145284 216674 194869 192428 158043 208152 165612 176572 149430 170927 158747 161468 198222 193262 164978 182200 127477 183818 147969 166058 143528 186640 214214 191244 147978 202954 153814 169562 168006 xylose 839 914 740 601 1083 1166 882 861 1136 952 875 725 884 959 1404 943 1187 1056 732 868 721 655 1634 1925 920 659 841 794 790 786 958 1030 641 683 861 1943 771 883 654 1010 997 779 636 711 736 913 951 893 882 1179 773 1617 967 768 852 1038 779 902 550 1326 853 552 1238 895 831 1549 1101 752 938 705 901 760 700 1143 847 721 1746 672 491 722 997 779 636 711 736 913 951 893 882 1179 773 1617 967 768 852 1038 779 1714 902 550 815 936 511 700 654 733 757 1302 1211 599 1505 1062 792 906 817 775 957 1763 886 699 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name ret.index quant mz BB id mass spec PubChem KEGG InChI Key 1-methylgalactose NIST 664807 204 477 85:1337.0 86:428.0 87:1347.0 88:1090.0 89:3019.0 91:610.0 93:41.0 94:89.0 97:302.0 99:215.0 101:3717.0 102:1142.0 103:8622.0 104:351.0 105:563.0 106:96.0 107:54.0 112:185.0 113:798.0 114:291.0 115:498.0 116:2211.0 117:5393.0 118:627.0 119:1251.0 122:9.0 125:47.0 127:727.0 128:914.0 129:5558.0 130:1595.0 131:2661.0 132:304.0 133:5828.0 135:519.0 136:68.0 137:60.0 138:73.0 140:44.0 142:77.0 143:1349.0 144:307.0 145:516.0 147:18961.0 148:2906.0 149:879.0 150:120.0 157:1246.0 158:315.0 159:220.0 160:1109.0 162:49.0 163:58.0 164:31.0 167:12.0 168:40.0 169:784.0 171:165.0 172:76.0 173:424.0 174:318.0 175:754.0 176:186.0 177:279.0 178:50.0 179:92.0 180:42.0 183:214.0 185:132.0 186:93.0 187:107.0 188:63.0 189:3466.0 190:684.0 191:1935.0 192:233.0 195:33.0 197:73.0 198:45.0 199:66.0 202:185.0 203:1028.0 204:30883.0 205:6447.0 206:2372.0 208:85.0 211:104.0 212:11.0 215:105.0 216:43.0 217:6425.0 218:1100.0 220:168.0 221:218.0 222:71.0 223:47.0 226:36.0 227:34.0 228:88.0 229:120.0 230:164.0 231:773.0 232:111.0 233:95.0 234:48.0 235:70.0 240:40.0 241:20.0 243:281.0 244:54.0 246:28.0 247:115.0 248:58.0 249:54.0 251:29.0 253:14.0 254:226.0 255:74.0 257:49.0 260:30.0 261:122.0 262:29.0 263:27.0 265:47.0 271:91.0 274:28.0 275:29.0 279:28.0 280:26.0 286:24.0 290:66.0 291:194.0 294:22.0 300:20.0 301:102.0 305:182.0 312:21.0 316:38.0 317:316.0 318:102.0 319:297.0 320:82.0 331:39.0 332:40.0 336:19.0 338:21.0 342:21.0 345:82.0 346:50.0 349:19.0 360:22.0 361:42.0 366:16.0 368:19.0 369:17.0 378:18.0 379:14.0 380:21.0 385:19.0 389:20.0 391:106.0 394:18.0 395:26.0 396:19.0 397:18.0 402:17.0 410:21.0 412:20.0 420:14.0 421:12.0 423:18.0 426:13.0 429:19.0 434:34.0 439:16.0 441:27.0 442:21.0 444:18.0 453:21.0 456:14.0 466:15.0 471:18.0 477:13.0 480:21.0 491:15.0 495:12.0 2108 HOVAGTYPODGVJG-UHFFFAOYSA-N 1,3,5-trimethylcyanuric acid 416269 171 125664 85:567.0 86:199.0 90:19.0 113:199.0 143:1503.0 144:87.0 150:14.0 170:24.0 171:3553.0 172:228.0 498:15.0 AHWDQDMGFXRVFB-UHFFFAOYSA-N 2-aminobutyric acid 285825 130 160842 85:2349.0 86:7340.0 87:2626.0 88:1175.0 89:967.0 93:154.0 94:231.0 95:643.0 96:816.0 98:6012.0 99:1182.0 100:17704.0 101:5509.0 102:2953.0 103:8799.0 104:770.0 105:1178.0 107:62.0 109:384.0 111:91.0 112:296.0 113:378.0 114:7166.0 115:3812.0 116:1978.0 117:3932.0 118:356.0 119:558.0 120:162.0 126:773.0 128:1855.0 129:1466.0 130:243176.0 131:34789.0 132:12476.0 133:8893.0 134:1271.0 135:699.0 136:84.0 142:5833.0 143:972.0 144:647.0 145:233.0 146:492.0 147:41839.0 148:6784.0 149:3728.0 150:408.0 151:77.0 158:882.0 159:122.0 160:303.0 163:230.0 172:112.0 174:423.0 175:226.0 187:83.0 188:296.0 198:43.0 202:188.0 204:9006.0 205:2665.0 206:933.0 210:65.0 214:111.0 216:144.0 217:124.0 218:3427.0 219:663.0 220:181.0 232:1389.0 233:341.0 234:89.0 249:77.0 250:59.0 263:33.0 297:32.0 306:66.0 311:39.0 312:54.0 316:51.0 322:53.0 323:51.0 324:44.0 329:42.0 332:48.0 336:52.0 344:46.0 345:45.0 350:54.0 361:40.0 375:43.0 392:52.0 395:46.0 397:36.0 400:53.0 404:32.0 425:46.0 428:52.0 449:54.0 453:40.0 455:62.0 461:33.0 6657 C02721 QWCKQJZIFLGMSD-UHFFFAOYSA-N 2-deoxytetronic acid NIST 390517 117 4544 85:419.0 87:169.0 88:9.0 95:14.0 99:220.0 100:305.0 101:327.0 102:2888.0 103:526.0 104:147.0 108:46.0 110:120.0 111:15.0 113:79.0 115:450.0 116:85.0 117:6416.0 118:804.0 119:462.0 120:11.0 129:659.0 130:1369.0 131:1144.0 132:137.0 133:1986.0 134:3.0 135:116.0 136:11.0 140:17.0 143:144.0 144:4.0 147:3885.0 148:800.0 149:1025.0 150:109.0 151:56.0 152:17.0 153:775.0 154:23.0 155:13.0 157:37.0 159:3.0 167:36.0 169:97.0 170:16.0 171:43.0 173:7.0 175:3.0 185:20.0 189:231.0 190:16.0 203:877.0 204:234.0 205:266.0 206:6.0 207:10.0 214:3.0 216:7.0 219:68.0 220:801.0 221:282.0 222:82.0 223:39.0 225:500.0 226:76.0 227:1.0 228:135.0 229:37.0 231:68.0 233:44.0 238:3.0 245:75.0 259:22.0 264:4.0 277:43.0 279:55.0 280:3.0 292:1333.0 293:465.0 294:203.0 295:23.0 301:6.0 304:10.0 308:2.0 310:8.0 321:70.0 322:8.0 323:3.0 334:2.0 351:17.0 398:8.0 406:2.0 411:7.0 431:1.0 458:15.0 465:14.0 474:14.0 495:4.0 498:3.0 192742 UFYGCFHQAXXBCF-UHFFFAOYSA-N 2-hydroxybutanoic acid 258161 131 40 86:245.0 87:1207.0 89:112.0 95:545.0 97:102.0 99:553.0 101:976.0 103:517.0 104:78.0 112:23.0 113:68.0 114:20.0 115:1186.0 116:223.0 117:711.0 125:24.0 129:273.0 131:25648.0 132:2895.0 133:3706.0 134:1175.0 137:61.0 138:29.0 139:26.0 143:727.0 144:93.0 145:26.0 147:22332.0 148:3774.0 149:2177.0 150:118.0 151:24.0 169:35.0 175:94.0 184:455.0 189:64.0 190:978.0 191:270.0 192:77.0 195:16.0 205:1662.0 206:222.0 207:96.0 219:95.0 224:24.0 233:523.0 278:50.0 292:17.0 310:24.0 356:14.0 364:21.0 448:28.0 452:19.0 484:38.0 440864 C05984 AFENDNXGAFYKQO-VKHMYHEASA-N 2-ketoisocaproic acid 310761 89 208 85:129.0 86:213.0 88:136.0 89:5113.0 90:387.0 91:282.0 98:690.0 99:3574.0 100:584.0 101:86.0 103:142.0 104:34.0 105:37.0 110:2780.0 111:140.0 113:196.0 114:693.0 115:2338.0 116:377.0 117:158.0 118:61.0 119:177.0 123:21.0 126:192.0 128:49.0 134:174.0 135:32.0 140:183.0 143:201.0 150:40.0 151:21.0 153:18.0 154:48.0 156:80.0 157:32.0 158:269.0 159:57.0 162:23.0 167:25.0 172:42.0 173:31.0 174:195.0 176:65.0 182:80.0 183:64.0 185:19.0 187:8.0 189:1534.0 190:172.0 191:32.0 197:31.0 199:14.0 200:1899.0 201:202.0 202:58.0 204:20.0 213:13.0 216:1419.0 217:200.0 218:44.0 219:27.0 234:19.0 243:15.0 270:14.0 283:27.0 288:16.0 309:15.0 310:11.0 316:22.0 341:26.0 342:26.0 357:11.0 358:14.0 360:15.0 363:17.0 364:18.0 370:29.0 371:18.0 372:14.0 375:22.0 376:16.0 377:13.0 379:18.0 380:23.0 382:16.0 388:12.0 390:18.0 401:19.0 414:18.0 418:13.0 420:16.0 428:18.0 447:17.0 455:15.0 457:27.0 464:31.0 478:15.0 492:20.0 496:42.0 70 C00233 BKAJNAXTPSGJCU-UHFFFAOYSA-N 2-piperidinobenzonitrile NIST 578923 185 90787 85:22.0 86:176.0 96:180.0 100:373.0 101:19.0 102:60.0 110:55.0 113:38.0 116:47.0 127:26.0 130:358.0 141:54.0 142:101.0 144:8.0 156:128.0 157:350.0 158:186.0 170:11.0 173:47.0 185:2641.0 186:497.0 187:121.0 199:58.0 215:56.0 260:13.0 287:47.0 288:13.0 347:2.0 490:13.0 492:3.0 2774355 MEBVSLLKZSAIGK-UHFFFAOYSA-N 3-aminoisobutyric acid 452655 248 12265 85:597.0 86:13016.0 87:1490.0 88:949.0 89:797.0 90:166.0 92:362.0 93:86.0 98:30.0 100:7092.0 101:1294.0 102:1025.0 103:128.0 105:276.0 107:6192.0 108:70.0 112:39.0 113:827.0 114:1152.0 115:687.0 116:561.0 117:328.0 118:776.0 119:537.0 120:118.0 122:127.0 125:28.0 126:183.0 129:421.0 131:2577.0 132:376.0 133:6354.0 135:228.0 136:597.0 140:81.0 142:450.0 144:69.0 145:74.0 146:715.0 147:7387.0 148:1511.0 149:542.0 151:121.0 152:87.0 158:252.0 160:1872.0 161:301.0 162:163.0 166:2.0 170:16.0 171:53.0 172:544.0 173:152.0 174:33683.0 175:6070.0 176:2590.0 177:87.0 178:94.0 180:130.0 184:1172.0 185:815.0 186:1113.0 187:133.0 188:101.0 190:63.0 200:22.0 201:90.0 203:19.0 204:145.0 214:6.0 216:59.0 231:12.0 236:6.0 246:209.0 248:7590.0 249:2043.0 250:857.0 251:161.0 252:25.0 288:23.0 302:46.0 304:1925.0 305:450.0 306:289.0 307:16.0 316:16.0 341:43.0 353:3.0 355:39.0 368:2.0 384:32.0 404:28.0 475:38.0 64956 C05145 QCHPKSFMDHPSNR-UHFFFAOYSA-N 3-hydroxybutyric acid 278632 191 145501 85:131.0 87:1473.0 88:6305.0 89:1090.0 90:120.0 91:68.0 95:57.0 96:101.0 98:187.0 99:1246.0 100:1071.0 101:2671.0 102:480.0 105:239.0 112:38.0 113:234.0 115:3134.0 116:423.0 117:29724.0 118:3054.0 119:1586.0 121:72.0 125:44.0 128:13.0 129:229.0 130:4368.0 131:1815.0 132:261.0 133:5879.0 134:969.0 135:540.0 139:28.0 141:46.0 144:210.0 146:140.0 147:40360.0 148:7485.0 149:5505.0 150:460.0 151:191.0 157:184.0 158:83.0 159:121.0 160:20.0 162:28.0 164:53.0 169:16.0 175:109.0 176:62.0 181:25.0 182:37.0 183:21.0 184:174.0 185:51.0 187:19.0 189:1140.0 190:116.0 191:11389.0 192:2259.0 193:1024.0 194:123.0 195:53.0 196:35.0 197:13.0 202:20.0 203:62.0 204:835.0 205:107.0 206:112.0 211:31.0 212:25.0 224:10.0 226:17.0 228:18.0 231:126.0 233:2613.0 234:973.0 235:461.0 238:9.0 242:10.0 248:19.0 252:32.0 256:8.0 272:17.0 284:37.0 286:7.0 287:19.0 289:21.0 293:11.0 298:32.0 306:19.0 314:22.0 315:18.0 316:15.0 318:26.0 326:34.0 330:17.0 332:15.0 338:7.0 360:5.0 367:19.0 371:33.0 377:14.0 381:24.0 382:11.0 386:32.0 390:23.0 395:25.0 398:32.0 400:15.0 402:32.0 412:11.0 415:33.0 418:24.0 422:10.0 424:6.0 429:37.0 440:18.0 447:12.0 448:21.0 450:33.0 453:10.0 454:27.0 458:13.0 459:18.0 462:35.0 466:15.0 471:15.0 479:15.0 483:25.0 485:18.0 486:34.0 493:32.0 494:38.0 495:27.0 497:30.0 92135 C01089 WHBMMWSBFZVSSR-GSVOUGTGSA-N 4-hydroxybutyric acid 325027 233 85123 85:1473.0 86:1030.0 88:1141.0 90:78.0 97:88.0 99:1509.0 100:534.0 101:1470.0 102:152.0 103:1274.0 104:135.0 105:287.0 109:555.0 110:127.0 111:131.0 113:83.0 115:915.0 116:653.0 117:10011.0 118:922.0 119:717.0 129:821.0 130:174.0 131:930.0 132:466.0 133:1873.0 134:148.0 143:2878.0 144:298.0 147:42121.0 148:6583.0 149:3200.0 150:406.0 151:85.0 157:102.0 187:41.0 192:99.0 204:836.0 205:197.0 222:17.0 233:4427.0 234:653.0 235:99.0 240:17.0 253:16.0 282:37.0 304:23.0 307:32.0 340:19.0 350:18.0 403:16.0 411:20.0 431:18.0 459:15.0 463:24.0 494:12.0 498:19.0 10413 C00989 SJZRECIVHVDYJC-UHFFFAOYSA-N 6-deoxyglucitol 599776 117 92567 94:11.0 100:304.0 101:76.0 103:2237.0 104:125.0 105:2.0 107:17.0 108:3.0 111:91.0 115:237.0 117:14612.0 118:1585.0 119:511.0 124:19.0 127:18.0 129:2609.0 130:154.0 131:1029.0 135:11.0 137:25.0 143:739.0 144:63.0 147:5826.0 148:730.0 149:493.0 155:60.0 157:862.0 158:33.0 159:42.0 163:53.0 167:1.0 170:9.0 171:189.0 177:6.0 179:2.0 185:7.0 189:507.0 190:95.0 191:62.0 193:8.0 195:3.0 196:1.0 201:696.0 202:66.0 203:37.0 204:487.0 205:2392.0 206:453.0 207:7.0 211:47.0 213:49.0 215:57.0 217:1696.0 218:392.0 219:1174.0 220:151.0 221:34.0 225:3.0 227:9.0 228:4.0 229:213.0 231:537.0 232:119.0 233:42.0 234:4.0 246:23.0 253:3.0 257:5.0 259:36.0 261:16.0 265:9.0 267:5.0 275:72.0 277:372.0 278:113.0 282:5.0 283:5.0 285:16.0 291:123.0 292:46.0 297:5.0 298:8.0 301:2.0 303:5.0 305:28.0 307:90.0 312:4.0 317:1.0 319:1744.0 320:510.0 321:393.0 322:37.0 333:7.0 341:2.0 342:2.0 350:2.0 370:7.0 373:1.0 382:1.0 387:9.0 389:3.0 405:1.0 453:1.0 459:6.0 151266 SKCKOFZKJLZSFA-JGWLITMVSA-N 9-myristoleate 630100 117 97452 85:228.0 86:53.0 87:39.0 88:34.0 89:134.0 91:250.0 92:59.0 93:329.0 94:170.0 95:740.0 96:1113.0 97:453.0 98:808.0 99:141.0 100:31.0 101:39.0 103:42.0 105:164.0 106:47.0 107:158.0 108:28.0 109:337.0 110:261.0 111:149.0 112:135.0 113:76.0 114:19.0 116:339.0 117:5224.0 118:387.0 119:294.0 120:38.0 121:146.0 123:249.0 124:249.0 125:105.0 126:26.0 127:40.0 129:3557.0 130:391.0 131:778.0 132:510.0 133:229.0 134:54.0 135:77.0 136:34.0 137:167.0 138:87.0 142:23.0 143:99.0 144:20.0 145:783.0 146:79.0 149:24.0 151:106.0 152:77.0 155:93.0 156:25.0 157:117.0 158:33.0 159:53.0 161:48.0 162:21.0 164:53.0 165:78.0 166:273.0 167:63.0 168:17.0 169:55.0 170:23.0 171:95.0 172:31.0 173:48.0 179:31.0 180:23.0 181:24.0 183:55.0 185:149.0 187:28.0 190:15.0 197:18.0 199:148.0 200:21.0 201:29.0 202:21.0 208:103.0 209:23.0 210:29.0 213:29.0 215:37.0 216:17.0 222:32.0 227:13.0 230:16.0 235:19.0 236:15.0 239:20.0 241:13.0 242:16.0 243:24.0 251:18.0 259:14.0 270:12.0 280:23.0 281:23.0 283:611.0 284:164.0 285:32.0 289:18.0 298:47.0 313:17.0 314:20.0 319:13.0 323:13.0 326:17.0 329:16.0 335:13.0 336:18.0 339:22.0 341:16.0 343:21.0 348:15.0 358:17.0 360:12.0 363:16.0 367:20.0 375:12.0 379:14.0 381:12.0 383:15.0 387:20.0 392:15.0 393:12.0 394:13.0 396:20.0 399:15.0 400:13.0 404:22.0 407:16.0 410:12.0 412:15.0 415:14.0 422:12.0 423:12.0 434:11.0 438:18.0 445:19.0 447:15.0 448:17.0 450:11.0 452:11.0 462:13.0 466:16.0 467:32.0 472:16.0 473:16.0 475:13.0 479:25.0 483:12.0 485:15.0 487:20.0 488:16.0 490:18.0 494:12.0 496:18.0 YWWVWXASSLXJHU-AATRIKPKSA-N alanine 243971 116 34178 85:333.0 86:2106.0 87:467.0 88:280.0 89:5.0 90:53.0 91:138.0 92:168.0 93:215.0 94:1333.0 95:43.0 96:6.0 98:74.0 99:48.0 100:4652.0 101:1063.0 102:1419.0 103:3674.0 104:501.0 105:328.0 106:3.0 108:75.0 109:236.0 110:175.0 112:94.0 114:926.0 115:860.0 116:84295.0 117:10442.0 118:3671.0 119:545.0 120:126.0 121:65.0 122:38.0 123:90.0 124:32.0 125:42.0 126:107.0 127:278.0 128:1618.0 129:278.0 130:1195.0 131:1247.0 132:780.0 133:1866.0 135:398.0 136:368.0 137:39.0 139:7.0 142:27.0 143:261.0 144:292.0 146:372.0 147:16636.0 148:3001.0 149:1208.0 150:56.0 151:156.0 154:1.0 155:10.0 157:1.0 158:89.0 159:33.0 160:61.0 162:20.0 171:25.0 172:1.0 173:9.0 174:443.0 175:142.0 176:51.0 184:797.0 185:124.0 186:37.0 188:40.0 190:3379.0 191:874.0 192:270.0 193:28.0 196:4.0 199:308.0 200:18.0 201:15.0 202:49.0 204:8.0 211:32.0 213:27.0 218:1059.0 219:188.0 220:50.0 225:9.0 227:19.0 229:2.0 230:6.0 232:7.0 233:15.0 234:5.0 273:37.0 289:237.0 290:43.0 292:3.0 302:21.0 322:5.0 340:3.0 343:3.0 345:8.0 360:6.0 372:4.0 391:5.0 397:20.0 405:25.0 408:24.0 413:22.0 416:4.0 421:4.0 432:5.0 457:8.0 467:7.0 471:5.0 474:3.0 478:5.0 481:2.0 482:6.0 499:14.0 5950 C00041 QNAYBMKLOCPYGJ-REOHCLBHSA-N alloxanoic acid NIST 584472 331 5488 85:90.0 86:216.0 88:12.0 90:29.0 91:60.0 92:647.0 93:31.0 98:94.0 99:71.0 100:928.0 101:142.0 103:181.0 105:46.0 106:30.0 107:34.0 110:73.0 114:97.0 115:268.0 116:505.0 117:248.0 118:33.0 120:196.0 128:88.0 130:65.0 131:771.0 132:188.0 133:599.0 134:186.0 136:10.0 140:42.0 141:51.0 142:42.0 143:25.0 144:271.0 145:19.0 147:2447.0 148:355.0 149:217.0 150:54.0 152:12.0 153:35.0 154:1.0 156:107.0 157:65.0 158:275.0 159:61.0 160:49.0 161:17.0 170:36.0 171:33.0 172:841.0 173:236.0 174:411.0 175:25.0 176:68.0 177:51.0 178:6.0 184:48.0 187:29.0 188:510.0 189:209.0 190:35.0 191:28.0 192:37.0 193:7.0 198:2.0 200:57.0 201:1.0 202:16.0 203:23.0 204:127.0 212:15.0 216:20.0 218:9.0 224:26.0 225:10.0 227:5.0 231:29.0 232:369.0 233:52.0 234:18.0 242:10.0 243:92.0 244:6.0 246:90.0 256:8.0 259:13.0 262:10.0 269:98.0 275:2.0 276:46.0 277:17.0 288:11.0 298:30.0 303:188.0 304:2.0 305:22.0 306:106.0 307:31.0 308:4.0 312:12.0 317:3.0 320:6.0 330:45.0 331:1466.0 332:526.0 333:242.0 334:44.0 350:10.0 353:1.0 357:4.0 371:19.0 378:59.0 404:38.0 405:64.0 406:12.0 407:1.0 408:7.0 411:8.0 419:7.0 433:29.0 436:13.0 446:4.0 448:8.0 464:10.0 484:1.0 487:13.0 94146 BXTYRIKKNHXERN-UHFFFAOYSA-N alpha-ketoglutarate 507392 198 294 85:208.0 87:154.0 89:4657.0 90:84.0 91:201.0 94:49.0 98:155.0 99:133.0 101:112.0 102:113.0 103:234.0 110:90.0 112:1654.0 113:180.0 114:75.0 115:296.0 118:19.0 125:56.0 126:615.0 128:246.0 129:323.0 131:331.0 133:422.0 135:87.0 142:51.0 143:95.0 144:23.0 145:67.0 147:7768.0 148:1161.0 149:693.0 152:14.0 154:243.0 155:35.0 156:3139.0 157:398.0 158:205.0 159:36.0 160:14.0 161:16.0 163:100.0 170:1125.0 171:173.0 172:311.0 173:128.0 174:90.0 175:31.0 182:102.0 183:89.0 184:104.0 185:35.0 186:1020.0 187:139.0 190:35.0 198:3239.0 199:335.0 200:204.0 201:209.0 202:664.0 203:43.0 204:45.0 206:13.0 214:29.0 229:539.0 230:93.0 268:20.0 272:44.0 273:25.0 288:551.0 289:122.0 304:395.0 305:40.0 306:19.0 450:18.0 458:20.0 51 C00026 KPGXRSRHYNQIFN-UHFFFAOYSA-N aminomalonate 455754 218 413 86:2942.0 88:141.0 89:112.0 91:83.0 95:21.0 96:52.0 99:117.0 100:1404.0 101:500.0 102:258.0 103:262.0 105:161.0 113:119.0 114:63.0 115:110.0 116:295.0 117:454.0 119:188.0 120:63.0 121:40.0 122:45.0 131:1530.0 132:103.0 133:2100.0 134:376.0 143:19.0 144:92.0 147:5888.0 148:433.0 149:305.0 152:37.0 154:11.0 158:171.0 160:45.0 161:81.0 164:29.0 167:17.0 173:76.0 174:1023.0 175:272.0 176:72.0 178:67.0 184:42.0 188:48.0 204:78.0 205:64.0 211:13.0 213:29.0 218:2826.0 219:556.0 220:208.0 221:31.0 224:31.0 229:15.0 231:22.0 237:16.0 240:7.0 248:256.0 249:114.0 250:61.0 256:21.0 257:46.0 259:31.0 260:6.0 261:16.0 263:24.0 265:54.0 266:30.0 268:16.0 270:38.0 275:9.0 276:83.0 277:42.0 283:37.0 288:12.0 290:10.0 291:27.0 292:411.0 293:171.0 294:35.0 298:33.0 305:24.0 307:55.0 320:685.0 321:241.0 324:12.0 325:14.0 326:17.0 328:29.0 331:20.0 335:38.0 345:15.0 350:18.0 354:21.0 365:13.0 366:45.0 368:34.0 373:17.0 382:11.0 390:43.0 398:28.0 415:20.0 422:14.0 431:12.0 432:28.0 441:23.0 446:19.0 448:13.0 453:13.0 465:17.0 467:30.0 472:13.0 477:58.0 100714 C00872 JINBYESILADKFW-UHFFFAOYSA-N arachidic acid 856421 117 291 85:167.0 89:444.0 90:10.0 92:58.0 93:400.0 94:80.0 95:656.0 98:494.0 99:384.0 100:46.0 102:86.0 105:51.0 107:116.0 110:60.0 111:101.0 113:12.0 115:21.0 116:933.0 117:16860.0 118:1459.0 119:650.0 120:71.0 125:117.0 128:67.0 129:7682.0 130:803.0 132:6486.0 133:1341.0 134:343.0 135:92.0 137:72.0 138:29.0 140:58.0 141:48.0 143:611.0 144:144.0 145:3932.0 146:417.0 157:65.0 159:172.0 160:80.0 161:46.0 164:44.0 168:34.0 171:218.0 172:32.0 174:54.0 185:81.0 199:101.0 201:667.0 202:5.0 208:42.0 213:60.0 217:11.0 225:24.0 227:130.0 229:24.0 243:65.0 246:23.0 262:12.0 269:7.0 272:45.0 278:21.0 280:15.0 285:59.0 297:34.0 312:18.0 317:15.0 325:29.0 326:62.0 336:17.0 341:67.0 369:769.0 370:279.0 371:22.0 10467 C06425 VKOBVWXKNCXXDE-UHFFFAOYSA-N arachidonic acid 834339 91 6529 85:397.0 86:104.0 87:64.0 89:105.0 90:43.0 91:4416.0 92:1216.0 93:2782.0 94:1158.0 95:941.0 96:496.0 97:213.0 98:69.0 99:155.0 100:26.0 101:139.0 102:52.0 103:160.0 104:234.0 105:1843.0 106:1764.0 107:979.0 108:197.0 109:348.0 110:119.0 111:47.0 112:6.0 113:53.0 114:46.0 115:358.0 116:598.0 117:2905.0 118:489.0 119:1172.0 120:880.0 121:800.0 122:154.0 123:154.0 124:66.0 125:11.0 128:134.0 129:1503.0 130:371.0 131:1159.0 132:501.0 133:1103.0 134:337.0 135:386.0 136:136.0 137:43.0 139:53.0 140:38.0 141:160.0 142:156.0 143:220.0 144:187.0 145:645.0 146:235.0 147:136.0 148:78.0 149:122.0 150:537.0 151:70.0 153:4.0 154:17.0 155:92.0 157:326.0 158:257.0 159:257.0 160:128.0 161:262.0 162:153.0 163:36.0 164:85.0 165:8.0 166:10.0 167:13.0 168:43.0 169:161.0 170:19.0 171:260.0 172:15.0 173:185.0 174:60.0 175:293.0 176:125.0 177:106.0 178:22.0 181:24.0 182:17.0 183:114.0 185:58.0 187:150.0 188:68.0 189:78.0 190:56.0 193:1.0 196:9.0 197:63.0 201:121.0 203:100.0 204:39.0 207:15.0 211:42.0 215:50.0 216:30.0 217:21.0 222:18.0 238:56.0 239:20.0 240:7.0 258:121.0 259:43.0 272:29.0 278:3.0 279:3.0 281:1.0 305:18.0 308:15.0 315:5.0 322:6.0 326:13.0 327:3.0 330:1.0 346:1.0 359:2.0 367:1.0 401:4.0 467:7.0 444899 C00219 YZXBAPSDXZZRGB-DOFZRALJSA-N asparagine 553078 188 146 86:261.0 87:142.0 88:87.0 89:283.0 90:151.0 91:43.0 92:46.0 93:35.0 98:167.0 100:1725.0 101:112.0 102:22.0 104:36.0 107:43.0 108:48.0 109:43.0 111:105.0 112:77.0 113:62.0 114:223.0 115:405.0 116:5151.0 117:1014.0 118:309.0 119:90.0 120:36.0 125:136.0 126:95.0 128:266.0 130:448.0 131:829.0 132:2241.0 133:857.0 134:239.0 135:54.0 137:47.0 141:1377.0 142:341.0 143:178.0 144:126.0 145:46.0 146:126.0 147:2699.0 148:344.0 149:308.0 150:69.0 151:39.0 152:16.0 154:23.0 155:16.0 156:24.0 158:69.0 159:423.0 160:58.0 161:69.0 168:18.0 172:124.0 173:227.0 174:87.0 176:58.0 179:18.0 181:21.0 183:18.0 186:15.0 188:1132.0 189:241.0 190:194.0 191:45.0 192:24.0 198:17.0 199:60.0 200:23.0 201:66.0 202:375.0 203:114.0 204:161.0 205:169.0 206:99.0 207:59.0 209:21.0 210:18.0 211:17.0 213:86.0 214:72.0 215:185.0 216:111.0 217:148.0 218:371.0 219:63.0 220:25.0 223:25.0 224:22.0 227:27.0 228:20.0 229:33.0 230:32.0 231:1151.0 232:266.0 233:112.0 234:35.0 237:20.0 240:17.0 242:50.0 243:101.0 244:54.0 245:24.0 246:28.0 247:30.0 249:18.0 251:31.0 254:13.0 257:13.0 258:201.0 259:60.0 261:19.0 263:75.0 265:45.0 270:23.0 275:42.0 276:19.0 278:25.0 280:34.0 281:38.0 282:26.0 288:28.0 292:61.0 293:16.0 294:13.0 300:23.0 301:40.0 303:15.0 305:19.0 306:26.0 307:58.0 309:11.0 311:20.0 312:19.0 314:29.0 315:35.0 316:36.0 317:25.0 318:17.0 321:26.0 325:46.0 327:20.0 328:13.0 329:36.0 331:33.0 333:52.0 334:24.0 335:95.0 336:37.0 337:24.0 338:31.0 339:32.0 344:15.0 348:36.0 350:18.0 359:21.0 365:12.0 369:25.0 380:19.0 383:31.0 385:28.0 389:25.0 391:31.0 392:17.0 393:19.0 403:24.0 406:30.0 408:18.0 413:14.0 414:28.0 416:26.0 417:15.0 418:13.0 419:16.0 422:16.0 426:21.0 428:20.0 435:30.0 436:13.0 437:22.0 442:20.0 445:13.0 447:22.0 451:26.0 453:13.0 457:24.0 458:30.0 459:19.0 460:26.0 462:24.0 464:41.0 469:24.0 470:41.0 497:33.0 500:26.0 6267 C00152 DCXYFEDJOCDNAF-REOHCLBHSA-N aspartic acid 480387 232 79 87:91.0 96:51.0 97:57.0 98:86.0 99:100.0 100:3071.0 101:325.0 102:140.0 103:85.0 115:76.0 117:579.0 118:67.0 129:72.0 130:177.0 132:82.0 133:399.0 134:83.0 142:92.0 147:1028.0 148:289.0 149:74.0 160:33.0 163:47.0 164:28.0 173:22.0 174:51.0 188:319.0 189:76.0 190:42.0 202:314.0 203:31.0 204:79.0 216:94.0 218:511.0 219:116.0 220:18.0 232:2572.0 233:417.0 234:183.0 235:21.0 267:39.0 291:15.0 306:42.0 315:14.0 316:15.0 335:36.0 344:20.0 365:13.0 379:16.0 408:22.0 482:15.0 485:20.0 494:14.0 497:35.0 5960 C00049 CKLJMWTZIZZHCS-REOHCLBHSA-N benzoic acid 338990 179 33448 85:1036.0 86:2876.0 87:3045.0 88:661.0 89:636.0 90:363.0 91:397.0 92:144.0 93:156.0 95:91.0 96:292.0 97:506.0 98:75.0 99:6527.0 100:12354.0 101:2205.0 102:1197.0 103:718.0 104:183.0 105:10621.0 106:845.0 107:399.0 108:46.0 109:11.0 111:598.0 112:102.0 113:899.0 114:1410.0 115:1068.0 116:3138.0 117:1045.0 118:294.0 119:404.0 120:21.0 121:142.0 122:31.0 127:614.0 129:311.0 130:3376.0 131:3472.0 132:2715.0 133:901.0 134:301.0 135:6518.0 136:877.0 137:153.0 138:12.0 139:136.0 140:76.0 141:507.0 142:215.0 143:222.0 144:329.0 145:43.0 146:2351.0 147:47587.0 148:1824.0 149:3149.0 150:192.0 155:339.0 157:336.0 158:153.0 159:279.0 164:16.0 171:17053.0 172:4140.0 173:2444.0 174:1035.0 175:214.0 176:61.0 179:6954.0 180:1099.0 181:332.0 182:6.0 184:291.0 186:783.0 187:92.0 188:182.0 190:1690.0 191:125.0 193:159.0 194:561.0 195:50.0 199:58.0 204:202.0 205:55.0 210:28.0 211:10.0 212:10.0 218:48.0 219:10.0 225:8.0 227:91.0 228:5.0 229:1.0 233:1.0 322:11.0 360:6.0 427:1.0 428:1.0 243 C00180 WPYMKLBDIGXBTP-UHFFFAOYSA-N benzylalcohol 280360 165 16321 85:286.0 86:127.0 89:1119.0 90:283.0 91:12035.0 92:977.0 93:220.0 95:661.0 97:48.0 100:35.0 101:41.0 102:3.0 103:566.0 104:194.0 105:1358.0 106:129.0 107:939.0 108:174.0 109:1304.0 110:198.0 111:8.0 116:61.0 119:166.0 120:79.0 121:303.0 122:20.0 123:105.0 127:98.0 130:438.0 131:212.0 132:26.0 133:15.0 134:340.0 135:3194.0 136:474.0 137:541.0 138:60.0 145:240.0 146:84.0 147:687.0 148:91.0 149:1552.0 150:342.0 151:97.0 159:3.0 160:32.0 161:74.0 162:19.0 163:603.0 164:145.0 165:18040.0 166:2808.0 167:734.0 168:44.0 171:37.0 172:2.0 177:110.0 179:59.0 180:5161.0 181:899.0 182:171.0 184:285.0 230:7.0 235:2.0 240:1.0 243:3.0 244:6.0 246:3.0 247:3.0 255:30.0 271:2.0 283:3.0 291:23.0 298:9.0 302:4.0 303:4.0 305:13.0 306:7.0 309:8.0 326:9.0 334:21.0 352:13.0 363:1.0 370:10.0 372:7.0 401:2.0 414:5.0 441:11.0 445:7.0 457:4.0 461:10.0 470:8.0 2879 C01468 WVDDGKGOMKODPV-UHFFFAOYSA-N beta-alanine 435564 248 148 85:228.0 86:3117.0 87:240.0 90:32.0 93:32.0 95:19.0 99:386.0 100:1891.0 101:337.0 102:313.0 103:237.0 104:118.0 107:63.0 113:116.0 114:91.0 117:236.0 119:17.0 120:39.0 129:105.0 130:635.0 133:1533.0 134:301.0 135:92.0 137:24.0 142:51.0 146:224.0 147:2196.0 148:431.0 160:346.0 161:56.0 162:41.0 164:29.0 168:16.0 170:19.0 172:67.0 173:3.0 174:3380.0 175:583.0 176:292.0 181:27.0 187:19.0 188:94.0 189:42.0 199:15.0 202:47.0 203:21.0 211:16.0 213:22.0 214:43.0 229:20.0 232:136.0 236:20.0 241:13.0 247:23.0 248:2136.0 249:543.0 250:246.0 251:76.0 258:17.0 265:23.0 275:23.0 276:29.0 277:36.0 279:16.0 283:18.0 289:40.0 290:263.0 291:86.0 292:32.0 297:15.0 298:13.0 301:35.0 305:16.0 306:25.0 315:7.0 323:19.0 330:21.0 333:18.0 334:20.0 335:16.0 341:16.0 346:20.0 357:35.0 366:27.0 371:15.0 390:21.0 403:18.0 406:21.0 408:12.0 421:22.0 427:25.0 442:16.0 450:29.0 458:21.0 460:14.0 464:27.0 466:21.0 475:17.0 476:24.0 480:16.0 486:22.0 488:15.0 491:19.0 492:12.0 495:22.0 499:29.0 239 C00099 UCMIRNVEIXFBKS-UHFFFAOYSA-N butane-2,3-diol NIST 205778 117 485 86:129.0 87:1127.0 88:621.0 94:64.0 101:985.0 102:817.0 103:711.0 104:132.0 105:215.0 106:25.0 110:70.0 113:133.0 115:634.0 116:608.0 117:34024.0 118:3483.0 119:1369.0 120:52.0 125:36.0 127:157.0 129:384.0 131:1115.0 132:285.0 133:2648.0 135:67.0 138:16.0 139:52.0 141:34.0 142:52.0 144:30.0 145:56.0 147:9540.0 148:2021.0 149:1454.0 150:98.0 157:44.0 161:36.0 166:51.0 167:48.0 170:14.0 171:19.0 174:45.0 177:22.0 181:48.0 185:47.0 187:41.0 196:35.0 202:21.0 203:25.0 204:27.0 206:16.0 209:16.0 214:13.0 216:27.0 217:31.0 219:299.0 220:70.0 222:28.0 225:25.0 226:14.0 230:23.0 239:9.0 246:16.0 251:14.0 255:11.0 256:18.0 258:7.0 260:18.0 263:22.0 265:23.0 267:19.0 268:30.0 277:17.0 278:30.0 279:14.0 283:38.0 285:41.0 286:25.0 287:12.0 289:13.0 293:26.0 294:12.0 297:26.0 298:14.0 299:41.0 300:26.0 301:39.0 302:15.0 304:13.0 305:14.0 306:17.0 307:34.0 309:28.0 310:37.0 311:9.0 312:12.0 313:20.0 314:47.0 318:21.0 321:12.0 323:39.0 325:17.0 330:35.0 331:14.0 332:31.0 338:15.0 344:45.0 348:15.0 360:20.0 364:22.0 365:9.0 368:30.0 369:19.0 372:20.0 373:25.0 374:28.0 377:18.0 378:12.0 381:9.0 382:25.0 383:26.0 385:14.0 391:35.0 402:17.0 409:15.0 416:14.0 435:21.0 442:17.0 443:53.0 446:44.0 452:8.0 454:12.0 459:39.0 463:10.0 468:29.0 474:24.0 475:22.0 477:34.0 478:13.0 481:48.0 495:15.0 262 C03046 OWBTYPJTUOEWEK-UHFFFAOYSA-N capric acid 451790 229 726 85:361.0 86:211.0 87:97.0 88:188.0 89:198.0 91:72.0 92:53.0 93:28.0 95:596.0 97:211.0 98:268.0 99:154.0 100:272.0 101:339.0 102:103.0 105:195.0 107:56.0 108:74.0 109:24.0 111:141.0 112:93.0 115:176.0 116:533.0 117:8029.0 118:528.0 119:291.0 122:50.0 123:33.0 125:55.0 126:57.0 129:3117.0 130:404.0 131:2042.0 132:1733.0 133:413.0 134:170.0 136:42.0 138:29.0 139:27.0 143:208.0 145:657.0 150:34.0 152:47.0 153:55.0 155:102.0 156:55.0 157:88.0 158:44.0 159:184.0 160:26.0 165:63.0 166:33.0 167:65.0 169:51.0 171:44.0 173:80.0 184:71.0 185:175.0 187:96.0 188:44.0 190:51.0 193:19.0 194:19.0 195:27.0 196:22.0 197:28.0 199:49.0 200:32.0 201:187.0 202:121.0 203:33.0 205:44.0 210:27.0 212:23.0 214:56.0 215:48.0 217:38.0 218:39.0 219:23.0 220:35.0 222:66.0 223:31.0 224:47.0 227:21.0 228:95.0 229:1694.0 230:344.0 231:48.0 234:22.0 235:49.0 238:19.0 239:38.0 242:30.0 244:74.0 248:24.0 249:32.0 251:16.0 259:43.0 261:21.0 262:83.0 264:21.0 265:71.0 266:63.0 268:31.0 271:28.0 273:39.0 275:29.0 276:20.0 277:33.0 278:15.0 279:21.0 280:23.0 283:27.0 284:37.0 285:44.0 286:20.0 287:48.0 288:44.0 290:48.0 291:54.0 292:24.0 294:19.0 296:30.0 297:40.0 298:43.0 299:56.0 300:50.0 301:21.0 302:32.0 304:9.0 305:13.0 306:63.0 307:48.0 308:35.0 309:16.0 310:21.0 311:47.0 312:37.0 313:32.0 315:25.0 316:23.0 317:19.0 319:28.0 320:39.0 321:30.0 322:38.0 323:28.0 324:40.0 325:25.0 326:17.0 327:34.0 328:41.0 329:42.0 330:49.0 331:36.0 334:54.0 335:44.0 337:55.0 338:18.0 339:42.0 340:42.0 341:27.0 342:40.0 343:38.0 344:10.0 346:50.0 347:17.0 348:48.0 350:37.0 351:30.0 352:52.0 353:25.0 354:60.0 357:37.0 358:12.0 361:11.0 363:44.0 367:48.0 368:36.0 369:42.0 373:41.0 378:34.0 379:30.0 380:18.0 382:46.0 384:60.0 386:28.0 387:43.0 388:36.0 389:12.0 390:36.0 391:21.0 393:42.0 395:25.0 396:33.0 397:47.0 398:43.0 399:18.0 400:35.0 401:34.0 404:63.0 405:29.0 406:56.0 408:35.0 409:46.0 412:11.0 413:26.0 414:46.0 415:46.0 416:16.0 417:56.0 418:13.0 419:56.0 420:38.0 421:36.0 422:44.0 423:14.0 424:34.0 427:51.0 428:30.0 429:19.0 430:40.0 431:26.0 432:18.0 433:52.0 434:43.0 438:47.0 439:18.0 440:55.0 441:31.0 442:38.0 444:29.0 445:50.0 447:38.0 453:23.0 455:18.0 456:37.0 457:37.0 458:16.0 460:24.0 462:22.0 466:27.0 470:25.0 471:40.0 473:28.0 474:22.0 475:24.0 476:16.0 478:42.0 480:28.0 482:22.0 487:36.0 490:40.0 493:32.0 495:19.0 497:31.0 498:16.0 500:40.0 2969 C01571 GHVNFZFCNZKVNT-UHFFFAOYSA-N cholesterol 1078536 129 19 85:3277.0 86:357.0 87:698.0 88:331.0 89:2173.0 90:402.0 91:29340.0 92:4360.0 93:20764.0 94:3772.0 95:27816.0 96:2369.0 97:5814.0 98:576.0 99:1514.0 100:67.0 101:2755.0 102:616.0 103:3141.0 104:1732.0 105:26895.0 106:4885.0 107:20090.0 108:3742.0 109:12657.0 110:1522.0 111:3689.0 112:263.0 113:906.0 114:11.0 115:5342.0 116:2555.0 117:9801.0 118:2755.0 119:20567.0 120:8989.0 121:16634.0 122:2141.0 123:4503.0 124:437.0 125:1170.0 127:1663.0 128:3577.0 129:54005.0 130:8829.0 131:13284.0 132:3825.0 133:11161.0 134:2718.0 135:6902.0 136:1043.0 137:1921.0 138:221.0 139:366.0 140:34.0 141:1736.0 142:1564.0 143:8660.0 144:2673.0 145:14947.0 146:3939.0 147:8061.0 148:1915.0 149:3985.0 150:610.0 151:1319.0 152:408.0 153:758.0 154:319.0 155:3169.0 156:1021.0 157:3810.0 158:1828.0 159:9076.0 160:5601.0 161:6795.0 162:1227.0 163:4384.0 164:458.0 165:1284.0 166:161.0 167:384.0 168:347.0 169:1185.0 170:423.0 171:2081.0 172:834.0 173:3703.0 174:1262.0 175:2235.0 176:439.0 177:1560.0 178:113.0 179:858.0 180:243.0 181:887.0 182:560.0 183:716.0 184:280.0 185:1819.0 186:590.0 187:1277.0 188:206.0 189:1339.0 190:309.0 191:332.0 192:162.0 193:955.0 194:180.0 195:202.0 196:482.0 197:729.0 198:263.0 199:1768.0 200:662.0 201:1515.0 202:242.0 203:1729.0 204:370.0 205:745.0 206:395.0 207:1056.0 208:276.0 209:107.0 210:110.0 211:254.0 212:189.0 213:3077.0 214:734.0 215:1368.0 216:439.0 217:1498.0 218:326.0 219:1206.0 220:313.0 221:23.0 224:30.0 225:87.0 226:79.0 227:502.0 228:534.0 229:661.0 230:170.0 231:364.0 232:115.0 233:900.0 234:177.0 235:204.0 236:85.0 237:55.0 238:52.0 239:177.0 240:60.0 241:339.0 242:144.0 243:210.0 244:59.0 245:572.0 246:461.0 247:2344.0 248:403.0 249:125.0 250:59.0 252:53.0 253:179.0 254:30.0 255:2800.0 256:601.0 257:163.0 258:64.0 259:538.0 260:243.0 261:199.0 263:32.0 264:23.0 265:65.0 273:274.0 274:225.0 275:639.0 276:187.0 281:145.0 282:75.0 283:120.0 284:36.0 285:63.0 286:82.0 287:170.0 288:74.0 289:90.0 290:43.0 291:75.0 292:49.0 293:15.0 296:49.0 297:104.0 298:74.0 299:129.0 300:98.0 301:381.0 302:72.0 303:115.0 306:40.0 309:24.0 310:40.0 311:54.0 313:138.0 314:139.0 315:97.0 316:21.0 317:63.0 325:87.0 326:283.0 327:494.0 328:1516.0 329:5692.0 330:1874.0 331:297.0 332:48.0 333:26.0 339:121.0 340:250.0 341:51.0 342:94.0 345:35.0 348:13.0 350:24.0 352:51.0 353:2296.0 354:1049.0 355:294.0 356:56.0 359:28.0 360:26.0 366:37.0 367:311.0 368:4398.0 369:2014.0 370:454.0 371:32.0 373:31.0 377:19.0 381:21.0 383:18.0 384:15.0 387:31.0 389:26.0 401:14.0 402:26.0 409:16.0 418:10.0 420:7.0 426:14.0 430:34.0 443:382.0 444:223.0 445:52.0 448:21.0 452:20.0 455:31.0 456:34.0 457:237.0 458:1008.0 459:866.0 460:253.0 461:82.0 462:32.0 484:18.0 486:19.0 5997 C00187 HVYWMOMLDIMFJA-DPAQBDIFSA-N citric acid 617342 273 288 85:108.0 87:167.0 88:92.0 89:136.0 92:58.0 93:86.0 95:193.0 96:108.0 97:78.0 99:605.0 100:143.0 101:223.0 102:92.0 103:336.0 104:70.0 105:58.0 109:24.0 110:55.0 111:256.0 112:15.0 114:87.0 115:639.0 116:312.0 117:522.0 118:105.0 119:62.0 120:32.0 124:17.0 125:53.0 126:49.0 127:177.0 128:22.0 129:915.0 131:952.0 132:92.0 133:1929.0 134:60.0 135:258.0 136:35.0 137:44.0 139:90.0 140:83.0 141:331.0 142:86.0 143:477.0 144:77.0 145:76.0 146:47.0 147:10067.0 148:1778.0 149:1131.0 150:225.0 151:7.0 152:37.0 153:16.0 155:64.0 156:38.0 157:237.0 158:61.0 159:72.0 160:57.0 161:96.0 162:22.0 163:183.0 164:27.0 165:59.0 166:35.0 167:23.0 168:16.0 169:129.0 170:11.0 171:168.0 172:64.0 173:128.0 174:50.0 175:66.0 177:28.0 178:42.0 179:36.0 182:29.0 183:1284.0 184:180.0 185:362.0 186:68.0 187:31.0 188:26.0 189:120.0 190:135.0 191:107.0 192:45.0 193:28.0 195:34.0 196:25.0 197:16.0 198:22.0 199:13.0 200:24.0 201:86.0 202:21.0 204:64.0 205:91.0 207:168.0 210:13.0 211:1318.0 212:188.0 213:146.0 215:221.0 217:281.0 218:68.0 221:479.0 222:99.0 223:38.0 227:35.0 228:49.0 229:92.0 230:87.0 231:131.0 233:43.0 234:40.0 237:17.0 240:19.0 242:17.0 243:20.0 245:53.0 246:24.0 247:19.0 249:25.0 250:23.0 253:19.0 256:18.0 257:581.0 259:94.0 260:49.0 262:16.0 267:28.0 268:44.0 269:27.0 271:44.0 272:64.0 273:4585.0 274:923.0 275:418.0 276:93.0 277:45.0 278:30.0 279:22.0 283:37.0 285:183.0 287:95.0 289:27.0 290:23.0 292:21.0 298:25.0 300:27.0 301:92.0 302:68.0 303:84.0 304:55.0 305:240.0 306:21.0 307:23.0 308:16.0 312:30.0 320:6.0 322:31.0 325:26.0 326:12.0 329:18.0 330:24.0 331:44.0 332:21.0 335:42.0 337:12.0 343:20.0 346:38.0 347:722.0 348:178.0 349:50.0 350:35.0 355:20.0 356:13.0 358:12.0 363:419.0 364:156.0 365:44.0 367:29.0 370:19.0 374:37.0 375:555.0 376:155.0 379:17.0 396:37.0 400:33.0 407:23.0 420:20.0 423:23.0 429:17.0 437:28.0 439:31.0 448:42.0 449:41.0 450:16.0 452:31.0 455:26.0 456:19.0 457:27.0 459:32.0 461:28.0 462:28.0 464:32.0 465:80.0 467:9.0 469:42.0 472:23.0 473:25.0 474:23.0 476:34.0 477:20.0 482:28.0 486:35.0 488:28.0 491:30.0 492:25.0 499:16.0 500:39.0 311 C00158 KRKNYBCHXYNGOX-UHFFFAOYSA-N citrulline 621404 157 1712 85:138.0 86:318.0 89:143.0 90:82.0 91:114.0 92:81.0 95:62.0 97:103.0 98:473.0 99:700.0 100:1254.0 101:216.0 102:109.0 103:52.0 104:50.0 107:195.0 108:36.0 109:94.0 110:101.0 111:43.0 113:64.0 114:128.0 115:311.0 116:35.0 117:38.0 118:54.0 120:48.0 122:24.0 124:39.0 126:87.0 127:262.0 128:173.0 129:140.0 130:668.0 132:139.0 133:229.0 134:91.0 138:26.0 140:306.0 141:1077.0 142:2134.0 143:284.0 144:260.0 146:40.0 148:41.0 154:101.0 155:180.0 156:166.0 157:5040.0 158:728.0 159:259.0 160:31.0 161:5.0 166:124.0 168:45.0 169:63.0 170:68.0 171:389.0 172:369.0 173:104.0 178:23.0 183:59.0 185:5.0 187:198.0 188:55.0 193:561.0 199:41.0 205:66.0 208:143.0 215:8.0 216:163.0 218:204.0 220:99.0 231:23.0 240:17.0 241:1.0 244:154.0 245:45.0 250:177.0 254:65.0 255:17.0 256:1415.0 257:323.0 258:102.0 264:8.0 270:294.0 271:29.0 273:80.0 280:53.0 305:1.0 311:24.0 313:15.0 320:6.0 332:11.0 347:3.0 352:9.0 354:17.0 358:25.0 372:15.0 375:16.0 387:43.0 401:34.0 449:23.0 451:16.0 462:17.0 484:2.0 9750 C00327 RHGKLRLOHDJJDR-BYPYZUCNSA-N conduritol-beta-epoxide 701723 318 34065 85:102.0 86:7.0 88:11.0 93:17.0 95:84.0 99:141.0 100:46.0 101:367.0 102:34.0 103:1909.0 104:100.0 105:120.0 108:7.0 109:85.0 111:59.0 113:534.0 114:36.0 115:64.0 116:86.0 124:61.0 125:26.0 128:2.0 129:2049.0 130:323.0 131:745.0 132:109.0 133:2107.0 134:288.0 135:95.0 137:15.0 139:24.0 140:14.0 141:27.0 142:65.0 143:754.0 144:15.0 145:6.0 147:8476.0 148:1285.0 149:919.0 150:18.0 156:38.0 157:286.0 158:46.0 159:1.0 161:62.0 163:64.0 166:74.0 167:60.0 168:5.0 169:26.0 171:62.0 173:54.0 174:35.0 175:6.0 177:19.0 181:1.0 185:20.0 187:30.0 189:336.0 190:324.0 191:4137.0 192:632.0 193:377.0 194:45.0 201:4.0 203:121.0 204:2911.0 205:717.0 206:258.0 207:79.0 209:11.0 213:33.0 215:85.0 217:6134.0 218:1174.0 219:539.0 220:36.0 221:442.0 222:108.0 223:116.0 225:66.0 227:6.0 229:49.0 230:138.0 231:88.0 233:5.0 239:68.0 241:17.0 242:7.0 243:84.0 245:42.0 255:69.0 256:41.0 257:66.0 258:1.0 259:3.0 265:360.0 266:56.0 267:19.0 268:16.0 271:8.0 278:2.0 279:2.0 280:6.0 281:4.0 283:2.0 289:23.0 290:26.0 291:287.0 292:98.0 293:154.0 294:35.0 295:4.0 296:2.0 299:32.0 300:7.0 304:38.0 305:3747.0 306:1103.0 307:550.0 308:78.0 310:1.0 314:16.0 315:7.0 317:69.0 318:4932.0 319:1571.0 320:704.0 321:154.0 322:29.0 323:21.0 326:35.0 328:22.0 331:8.0 339:6.0 340:21.0 341:33.0 343:92.0 346:15.0 353:8.0 367:52.0 368:25.0 369:260.0 370:17.0 380:12.0 383:9.0 390:2.0 392:7.0 393:218.0 394:68.0 395:11.0 407:16.0 410:7.0 419:35.0 423:10.0 425:13.0 430:15.0 432:24.0 433:78.0 434:19.0 435:4.0 448:9.0 461:11.0 467:4.0 483:6.0 488:8.0 493:2.0 497:2.0 9989541 ZHMWOVGZCINIHW-SPHYCDKFSA-N creatinine 502599 115 31 85:370.0 88:85.0 89:36.0 93:61.0 98:181.0 99:1414.0 100:9158.0 101:1232.0 103:128.0 108:34.0 111:15.0 113:594.0 114:567.0 115:27718.0 116:1868.0 118:47.0 124:34.0 130:931.0 134:91.0 135:38.0 136:59.0 139:101.0 142:85.0 143:10910.0 144:1070.0 147:1641.0 155:268.0 158:453.0 159:92.0 160:80.0 161:20.0 162:30.0 165:17.0 167:15.0 169:18.0 170:66.0 171:2993.0 172:140.0 173:285.0 174:113.0 175:26.0 176:37.0 177:19.0 178:18.0 179:22.0 181:27.0 183:40.0 185:83.0 186:60.0 187:655.0 188:221.0 189:99.0 190:40.0 191:21.0 194:26.0 197:24.0 199:144.0 202:39.0 203:34.0 205:8.0 206:46.0 210:37.0 211:18.0 212:28.0 213:79.0 215:275.0 216:120.0 217:64.0 218:14.0 219:27.0 220:29.0 225:28.0 226:126.0 227:75.0 229:62.0 231:19.0 233:24.0 237:17.0 240:68.0 247:20.0 255:22.0 256:36.0 257:61.0 258:27.0 259:23.0 262:21.0 263:18.0 277:28.0 285:23.0 290:27.0 293:19.0 294:26.0 297:13.0 303:15.0 309:16.0 312:25.0 313:34.0 314:787.0 315:277.0 316:131.0 317:12.0 319:17.0 321:17.0 326:22.0 327:21.0 329:1086.0 331:136.0 335:20.0 341:24.0 345:30.0 347:25.0 348:15.0 349:24.0 350:29.0 353:14.0 357:22.0 368:22.0 373:28.0 375:18.0 378:22.0 392:21.0 394:13.0 401:11.0 403:27.0 405:25.0 431:14.0 455:21.0 461:17.0 470:23.0 475:26.0 476:26.0 478:23.0 479:28.0 484:27.0 487:17.0 490:31.0 496:20.0 497:24.0 588 C00791 DDRJAANPRJIHGJ-UHFFFAOYSA-N cysteine 500158 220 65 86:175.0 90:83.0 91:341.0 97:81.0 98:68.0 100:3118.0 101:289.0 102:126.0 103:157.0 104:40.0 106:71.0 111:61.0 112:46.0 113:48.0 115:193.0 116:681.0 117:121.0 119:107.0 120:61.0 130:238.0 132:808.0 133:307.0 135:39.0 146:182.0 147:1274.0 149:187.0 163:84.0 172:22.0 204:108.0 217:15.0 218:2544.0 219:362.0 220:2803.0 221:383.0 222:297.0 223:28.0 231:29.0 232:38.0 262:21.0 287:23.0 301:27.0 304:25.0 312:12.0 322:14.0 325:41.0 330:18.0 336:30.0 348:15.0 365:12.0 377:21.0 394:15.0 399:20.0 404:21.0 406:19.0 409:25.0 439:20.0 449:26.0 465:33.0 480:25.0 495:26.0 499:25.0 5862 C00097 XUJNEKJLAYXESH-REOHCLBHSA-N cystine 804619 218 94 85:108.0 86:247.0 87:139.0 88:76.0 89:69.0 91:149.0 92:44.0 93:30.0 95:38.0 98:79.0 99:84.0 100:3048.0 101:429.0 102:207.0 103:131.0 104:31.0 109:39.0 111:37.0 114:248.0 115:750.0 116:370.0 117:152.0 118:99.0 119:32.0 120:118.0 121:41.0 122:20.0 128:86.0 129:101.0 130:257.0 131:402.0 132:617.0 133:343.0 134:123.0 135:57.0 143:27.0 144:115.0 145:43.0 146:3584.0 147:1813.0 148:1380.0 149:261.0 156:21.0 157:29.0 158:55.0 160:66.0 167:29.0 172:110.0 173:20.0 174:87.0 178:272.0 179:44.0 188:147.0 194:27.0 195:18.0 201:20.0 202:50.0 203:99.0 205:31.0 207:52.0 216:208.0 218:3003.0 219:625.0 220:327.0 221:84.0 230:22.0 232:341.0 241:16.0 243:13.0 246:15.0 250:69.0 260:32.0 264:234.0 265:140.0 266:534.0 267:67.0 268:64.0 274:12.0 277:25.0 281:20.0 288:47.0 289:53.0 290:16.0 296:42.0 297:151.0 299:39.0 300:23.0 302:24.0 303:23.0 308:13.0 317:31.0 322:33.0 332:16.0 338:18.0 339:32.0 347:17.0 367:20.0 382:14.0 411:142.0 487:14.0 595 C01420 LEVWYRKDKASIDU-UHFFFAOYSA-N epsilon-caprolactam 353069 170 3101 85:3527.0 86:4140.0 87:584.0 88:310.0 89:178.0 90:77.0 92:69.0 93:133.0 94:788.0 95:1631.0 96:9852.0 97:922.0 98:563.0 99:1266.0 100:3522.0 101:560.0 102:1140.0 104:121.0 108:40.0 109:61.0 110:210.0 111:195.0 112:430.0 113:668.0 114:248.0 115:442.0 116:2077.0 117:158.0 118:177.0 119:56.0 121:27.0 124:57.0 125:76.0 126:242.0 127:629.0 128:1076.0 129:519.0 131:354.0 135:55.0 137:46.0 138:80.0 139:64.0 140:1277.0 141:387.0 142:1578.0 143:310.0 144:175.0 145:27.0 146:51.0 147:274.0 150:63.0 152:55.0 153:35.0 154:1078.0 155:363.0 156:2778.0 157:797.0 158:188.0 159:47.0 162:19.0 166:56.0 168:635.0 169:156.0 170:32327.0 171:4972.0 172:997.0 173:114.0 178:25.0 182:54.0 184:2499.0 185:3750.0 186:659.0 187:173.0 194:18.0 196:18.0 199:21.0 205:19.0 212:12.0 214:27.0 219:21.0 220:29.0 225:31.0 227:16.0 237:19.0 250:21.0 256:17.0 257:14.0 260:17.0 266:17.0 276:24.0 277:19.0 280:24.0 284:13.0 289:19.0 290:13.0 291:17.0 292:21.0 294:37.0 295:24.0 296:41.0 297:21.0 299:98.0 300:32.0 301:36.0 302:29.0 305:27.0 306:20.0 309:24.0 311:27.0 312:29.0 314:15.0 320:22.0 323:30.0 324:23.0 328:36.0 329:33.0 330:21.0 331:16.0 333:13.0 339:19.0 343:28.0 345:26.0 346:19.0 349:37.0 350:24.0 355:23.0 357:19.0 358:24.0 359:15.0 360:26.0 361:13.0 365:14.0 367:14.0 368:45.0 369:35.0 371:31.0 376:17.0 377:30.0 378:28.0 380:29.0 381:35.0 382:19.0 387:27.0 388:30.0 390:20.0 391:26.0 393:27.0 394:32.0 397:27.0 400:38.0 403:20.0 405:31.0 407:18.0 408:21.0 413:21.0 415:14.0 418:14.0 426:25.0 428:32.0 433:21.0 442:16.0 445:30.0 449:19.0 451:29.0 452:19.0 457:20.0 458:14.0 462:15.0 468:16.0 472:16.0 474:15.0 481:12.0 483:13.0 488:27.0 489:17.0 491:18.0 492:20.0 494:18.0 495:26.0 497:17.0 499:26.0 500:20.0 7768 C06593 JBKVHLHDHHXQEQ-UHFFFAOYSA-N erythritol 471922 217 92 86:57.0 87:443.0 89:682.0 90:92.0 99:480.0 100:41.0 101:1823.0 103:7046.0 104:676.0 105:300.0 106:59.0 109:27.0 111:45.0 113:474.0 115:473.0 116:1861.0 117:6123.0 118:476.0 119:295.0 127:453.0 129:1559.0 130:129.0 131:448.0 133:1902.0 134:216.0 144:53.0 147:9776.0 148:785.0 149:656.0 158:25.0 159:8.0 163:98.0 169:60.0 174:40.0 175:153.0 176:58.0 177:60.0 183:21.0 189:1255.0 190:194.0 191:893.0 196:28.0 201:50.0 203:23.0 204:946.0 205:2257.0 206:173.0 207:79.0 211:25.0 215:36.0 216:20.0 217:3970.0 218:660.0 219:26.0 221:210.0 222:60.0 223:40.0 225:43.0 233:20.0 236:23.0 240:21.0 241:23.0 246:27.0 249:14.0 250:11.0 251:21.0 260:23.0 261:25.0 278:10.0 280:8.0 293:87.0 294:30.0 296:10.0 305:36.0 307:98.0 322:9.0 343:16.0 428:13.0 463:30.0 475:13.0 488:21.0 222285 C00503 UNXHWFMMPAWVPI-ZXZARUISSA-N ethanolamine 344719 174 3212 85:264.0 86:22410.0 87:2464.0 88:1167.0 89:864.0 90:146.0 91:145.0 92:17.0 93:231.0 95:19.0 98:171.0 99:314.0 100:23665.0 101:2784.0 102:1878.0 103:1289.0 104:174.0 105:611.0 107:614.0 108:113.0 110:216.0 111:30.0 112:10.0 113:773.0 114:2996.0 115:1679.0 116:1285.0 117:1574.0 118:333.0 119:1092.0 120:245.0 121:402.0 122:18.0 123:33.0 124:42.0 128:44.0 129:170.0 130:2698.0 131:3342.0 132:927.0 133:8712.0 134:1031.0 135:1490.0 136:212.0 137:520.0 139:68.0 142:63.0 143:25.0 144:719.0 145:46.0 146:391.0 147:13692.0 148:2351.0 149:825.0 150:32.0 151:383.0 152:10.0 153:55.0 159:25.0 160:116.0 161:45.0 162:42.0 163:5.0 165:167.0 166:112.0 167:183.0 172:1023.0 173:230.0 174:51790.0 175:9135.0 176:4211.0 177:576.0 178:96.0 179:234.0 180:2.0 181:415.0 182:28.0 183:27.0 184:47.0 187:62.0 188:760.0 189:413.0 190:45.0 191:553.0 192:109.0 193:818.0 194:130.0 195:134.0 197:31.0 200:27.0 204:147.0 207:641.0 208:87.0 209:69.0 210:81.0 211:1018.0 212:156.0 213:89.0 224:32.0 225:399.0 226:4.0 227:113.0 228:56.0 237:6.0 241:8.0 246:1.0 253:12.0 257:76.0 258:6.0 262:777.0 263:267.0 264:70.0 265:10.0 266:7.0 269:12.0 274:12.0 283:450.0 284:35.0 285:47.0 286:231.0 287:26.0 295:35.0 297:21.0 298:57.0 299:6468.0 300:1712.0 301:927.0 302:41.0 303:23.0 313:10.0 314:904.0 315:237.0 316:95.0 317:2.0 319:15.0 328:14.0 358:21.0 408:4.0 424:5.0 430:6.0 439:11.0 447:18.0 450:45.0 453:16.0 495:1.0 498:5.0 700 C00189 HZAXFHJVJLSVMW-UHFFFAOYSA-N fructose 639442 307 21 85:1065.0 86:372.0 87:1570.0 88:1347.0 89:11886.0 90:1027.0 91:450.0 94:125.0 95:108.0 96:150.0 97:341.0 98:337.0 99:854.0 100:2150.0 101:3537.0 102:951.0 103:87115.0 104:8453.0 105:4107.0 106:219.0 110:160.0 111:332.0 112:91.0 113:824.0 114:1370.0 115:1277.0 116:899.0 117:11742.0 118:1067.0 119:1473.0 120:185.0 121:95.0 124:47.0 125:43.0 126:175.0 127:390.0 129:7908.0 130:1485.0 131:4620.0 132:643.0 133:13456.0 134:1710.0 135:838.0 136:63.0 137:46.0 138:36.0 139:93.0 140:151.0 141:118.0 142:668.0 143:1229.0 144:315.0 145:720.0 146:131.0 147:31566.0 148:5489.0 149:3353.0 150:427.0 151:161.0 152:101.0 153:38.0 154:144.0 155:93.0 156:316.0 157:991.0 158:386.0 159:304.0 160:97.0 161:176.0 162:65.0 163:975.0 164:200.0 165:158.0 166:46.0 167:27.0 168:108.0 169:86.0 170:294.0 171:86.0 172:1946.0 173:2066.0 174:149.0 175:765.0 176:95.0 177:455.0 178:99.0 179:46.0 180:136.0 181:27.0 182:79.0 183:67.0 184:145.0 185:151.0 186:280.0 187:155.0 188:268.0 189:4443.0 190:966.0 191:2168.0 192:369.0 193:183.0 194:35.0 196:50.0 198:88.0 199:60.0 200:53.0 201:988.0 202:686.0 203:527.0 204:2075.0 205:3054.0 206:556.0 207:649.0 208:121.0 209:91.0 210:50.0 213:66.0 214:325.0 215:196.0 216:592.0 217:32679.0 218:6467.0 219:2774.0 220:406.0 221:829.0 222:195.0 223:53.0 224:54.0 225:32.0 226:41.0 227:51.0 228:64.0 229:141.0 230:302.0 231:626.0 232:201.0 233:121.0 235:155.0 236:38.0 237:45.0 240:113.0 242:110.0 243:81.0 244:311.0 245:130.0 246:106.0 247:129.0 248:65.0 249:48.0 250:28.0 252:23.0 254:51.0 255:35.0 256:278.0 257:147.0 258:103.0 259:84.0 260:311.0 261:127.0 262:353.0 263:510.0 264:138.0 265:95.0 266:38.0 267:21.0 268:79.0 269:61.0 270:78.0 271:39.0 272:25.0 274:149.0 276:209.0 277:1848.0 278:638.0 279:300.0 280:98.0 281:22.0 283:22.0 288:125.0 289:70.0 290:47.0 291:449.0 292:105.0 293:43.0 294:44.0 296:21.0 299:13.0 300:42.0 302:94.0 303:109.0 304:86.0 305:195.0 306:216.0 307:8126.0 308:2307.0 309:1062.0 310:183.0 311:22.0 312:21.0 314:27.0 317:13.0 318:136.0 319:67.0 321:26.0 322:31.0 323:16.0 325:221.0 326:77.0 327:31.0 330:116.0 331:51.0 332:69.0 333:58.0 334:177.0 335:313.0 336:138.0 337:58.0 338:13.0 340:16.0 344:18.0 346:40.0 350:44.0 361:21.0 364:753.0 365:265.0 366:64.0 368:26.0 369:15.0 392:20.0 402:17.0 405:29.0 432:14.0 441:24.0 443:17.0 446:14.0 465:73.0 466:39.0 468:16.0 481:15.0 486:30.0 439709 C02336 RFSUNEUAIZKAJO-ARQDHWQXSA-N fucose 578299 160 3009 85:191.0 89:328.0 91:5.0 98:6.0 100:250.0 101:182.0 103:132.0 105:64.0 107:33.0 117:5349.0 118:423.0 119:197.0 127:28.0 129:429.0 130:344.0 131:248.0 133:363.0 134:138.0 143:112.0 147:658.0 148:60.0 159:12.0 160:926.0 161:309.0 162:4.0 171:31.0 174:36.0 189:39.0 191:27.0 204:79.0 205:9.0 206:19.0 217:28.0 219:124.0 223:10.0 231:37.0 233:151.0 235:13.0 277:238.0 278:54.0 293:13.0 299:12.0 321:80.0 332:5.0 342:6.0 356:8.0 365:2.0 459:5.0 468:1.0 475:10.0 439650 C02095 SHZGCJCMOBCMKK-FPRJBGLDSA-N gluconic acid 693148 333 7501 87:39.0 89:155.0 99:15.0 100:306.0 101:268.0 102:393.0 103:2729.0 104:264.0 105:196.0 109:2.0 111:2.0 113:144.0 116:8.0 117:1117.0 118:12.0 127:30.0 129:1186.0 130:285.0 131:546.0 132:183.0 133:997.0 134:13.0 137:1.0 139:7.0 140:38.0 141:4.0 142:28.0 143:746.0 144:263.0 145:25.0 147:6161.0 148:1144.0 149:642.0 150:39.0 151:46.0 153:74.0 154:66.0 155:3.0 157:599.0 159:89.0 160:27.0 161:88.0 164:14.0 166:16.0 168:50.0 169:102.0 170:4.0 171:328.0 172:130.0 175:132.0 177:22.0 178:40.0 182:6.0 185:1.0 188:12.0 189:815.0 190:148.0 191:208.0 193:71.0 197:104.0 198:5.0 199:1.0 201:22.0 203:114.0 204:678.0 205:1272.0 206:309.0 207:153.0 215:154.0 216:154.0 217:1887.0 218:850.0 219:423.0 220:71.0 221:320.0 222:33.0 223:25.0 229:303.0 230:25.0 231:111.0 232:35.0 233:19.0 237:35.0 239:19.0 241:5.0 243:104.0 245:193.0 246:73.0 247:73.0 248:14.0 249:29.0 255:37.0 257:64.0 258:26.0 259:98.0 260:22.0 261:78.0 263:68.0 265:70.0 266:34.0 267:19.0 268:3.0 269:65.0 270:10.0 272:22.0 273:46.0 274:12.0 276:11.0 277:318.0 278:173.0 279:93.0 280:26.0 281:20.0 283:7.0 284:49.0 288:4.0 289:16.0 290:3.0 291:100.0 292:1494.0 293:519.0 294:243.0 295:26.0 296:7.0 301:14.0 303:27.0 304:17.0 305:815.0 306:266.0 307:361.0 308:64.0 311:12.0 314:7.0 315:22.0 316:15.0 317:16.0 318:18.0 319:562.0 320:339.0 321:186.0 322:55.0 323:11.0 324:38.0 329:25.0 331:215.0 332:100.0 333:1763.0 334:520.0 335:265.0 336:75.0 337:8.0 340:12.0 343:10.0 344:4.0 345:101.0 346:36.0 347:50.0 348:10.0 351:12.0 359:285.0 360:69.0 361:70.0 364:15.0 365:10.0 366:1.0 369:2.0 370:9.0 372:17.0 379:34.0 380:3.0 381:48.0 388:24.0 389:10.0 391:5.0 392:24.0 393:48.0 394:44.0 395:9.0 397:7.0 401:30.0 405:52.0 406:7.0 408:48.0 410:4.0 412:2.0 413:5.0 414:6.0 417:5.0 419:12.0 422:34.0 423:221.0 424:45.0 425:30.0 427:8.0 432:11.0 433:162.0 434:47.0 435:128.0 436:34.0 437:42.0 438:27.0 440:3.0 443:2.0 444:20.0 445:24.0 446:8.0 449:1.0 451:28.0 452:10.0 453:10.0 454:10.0 455:49.0 464:13.0 476:2.0 478:10.0 479:4.0 480:10.0 482:20.0 6857417 C00800 RGHNJXZEOKUKBD-QTBDOELSSA-N glucose 659798 319 22 85:955.0 86:739.0 87:1963.0 88:1249.0 89:23654.0 90:1741.0 91:1135.0 94:110.0 95:64.0 96:681.0 97:924.0 98:177.0 99:1302.0 100:4269.0 101:5985.0 102:2628.0 103:55876.0 104:5298.0 105:6003.0 106:471.0 107:134.0 108:44.0 109:106.0 110:151.0 111:715.0 112:295.0 113:1157.0 114:1065.0 115:1902.0 116:1693.0 117:24869.0 118:2407.0 119:3013.0 120:325.0 121:179.0 122:26.0 125:71.0 126:224.0 127:784.0 128:764.0 129:26818.0 130:4097.0 131:8107.0 132:1183.0 133:20675.0 134:2878.0 135:1403.0 136:88.0 137:88.0 138:128.0 139:78.0 140:168.0 141:461.0 142:600.0 143:3011.0 144:391.0 145:752.0 146:298.0 147:74365.0 148:11914.0 149:7215.0 150:643.0 151:308.0 152:144.0 153:106.0 154:234.0 155:230.0 156:167.0 157:15880.0 158:2265.0 159:1354.0 160:26476.0 161:4855.0 162:1167.0 163:1980.0 164:353.0 165:173.0 166:66.0 167:41.0 168:218.0 169:875.0 170:314.0 171:300.0 172:779.0 173:653.0 174:336.0 175:957.0 176:247.0 177:1348.0 178:344.0 179:133.0 180:209.0 181:33.0 182:242.0 183:163.0 184:97.0 185:254.0 186:673.0 187:389.0 188:291.0 189:6007.0 190:1558.0 191:2460.0 192:417.0 193:292.0 195:60.0 196:246.0 197:91.0 198:134.0 199:66.0 200:234.0 201:1318.0 202:313.0 203:888.0 204:5053.0 205:33730.0 206:6322.0 207:3539.0 208:472.0 209:199.0 210:200.0 213:53.0 214:817.0 215:292.0 216:400.0 217:15616.0 218:2944.0 219:1198.0 220:326.0 221:1077.0 222:246.0 223:158.0 224:41.0 226:71.0 227:64.0 228:170.0 229:3566.0 230:982.0 231:1293.0 232:448.0 233:1580.0 234:523.0 235:1031.0 236:130.0 237:100.0 238:55.0 239:51.0 240:176.0 241:34.0 242:333.0 243:368.0 244:344.0 245:388.0 246:375.0 247:193.0 248:65.0 249:99.0 250:67.0 251:20.0 254:44.0 255:84.0 256:91.0 257:62.0 258:63.0 259:196.0 260:89.0 261:79.0 262:148.0 263:54.0 264:75.0 265:142.0 266:27.0 267:73.0 268:390.0 269:229.0 270:150.0 271:74.0 272:56.0 273:568.0 274:363.0 275:124.0 276:89.0 277:829.0 278:385.0 279:183.0 280:104.0 281:55.0 282:35.0 283:33.0 285:77.0 288:42.0 289:54.0 290:40.0 291:1057.0 292:312.0 293:179.0 294:59.0 295:51.0 297:42.0 299:61.0 300:246.0 302:56.0 304:108.0 305:648.0 306:254.0 307:702.0 308:154.0 309:105.0 311:48.0 312:21.0 316:37.0 317:71.0 318:429.0 319:19404.0 320:5891.0 321:2652.0 322:624.0 323:182.0 324:34.0 325:32.0 327:46.0 328:35.0 331:96.0 332:37.0 333:95.0 337:160.0 338:50.0 339:22.0 341:25.0 342:53.0 343:73.0 344:108.0 345:74.0 347:146.0 349:60.0 351:49.0 358:30.0 365:62.0 366:39.0 372:18.0 376:127.0 378:55.0 384:34.0 388:28.0 391:19.0 392:28.0 406:24.0 411:63.0 413:45.0 419:18.0 420:29.0 426:32.0 427:27.0 429:20.0 437:52.0 439:41.0 442:51.0 446:32.0 447:58.0 448:29.0 449:37.0 450:19.0 453:25.0 459:30.0 461:36.0 462:37.0 467:17.0 475:36.0 487:19.0 496:50.0 64689 C00221 WQZGKKKJIJFFOK-VFUOTHLCSA-N glucose-1-phosphate 594647 217 3167 85:385.0 86:98.0 87:248.0 88:286.0 89:468.0 90:224.0 92:20.0 95:218.0 99:284.0 101:1180.0 103:1916.0 104:47.0 107:220.0 109:96.0 110:193.0 111:260.0 112:20.0 113:386.0 114:41.0 115:209.0 116:863.0 117:2309.0 118:189.0 119:243.0 125:12.0 126:151.0 128:127.0 129:1571.0 130:306.0 131:508.0 132:123.0 133:2331.0 134:352.0 135:130.0 136:1.0 139:40.0 140:858.0 141:105.0 142:138.0 143:915.0 144:125.0 145:156.0 147:8229.0 148:1243.0 149:964.0 150:76.0 151:107.0 153:55.0 155:220.0 156:22.0 157:187.0 159:40.0 160:8.0 161:143.0 163:152.0 169:760.0 170:84.0 171:30.0 177:78.0 182:7.0 183:39.0 184:231.0 185:109.0 186:40.0 189:73.0 191:1095.0 192:147.0 193:12.0 194:17.0 197:36.0 203:360.0 204:41.0 205:58.0 207:14.0 215:105.0 216:33.0 217:21439.0 218:4677.0 219:1754.0 220:265.0 221:48.0 222:7.0 223:8.0 227:47.0 229:79.0 230:32.0 231:105.0 232:1782.0 233:379.0 234:124.0 235:16.0 239:11.0 243:228.0 244:42.0 245:147.0 246:14.0 247:15.0 255:62.0 257:552.0 258:57.0 270:6.0 271:28.0 274:7.0 284:7.0 291:2.0 305:458.0 306:42.0 307:23.0 317:60.0 318:39.0 319:14.0 331:42.0 332:40.0 347:9.0 362:1.0 391:1.0 414:7.0 447:3.0 450:226.0 451:156.0 452:22.0 453:5.0 484:1.0 494:11.0 65533 C00103 HXXFSFRBOHSIMQ-VFUOTHLCSA-N glutamic acid 529100 246 28 85:1143.0 86:983.0 87:725.0 88:453.0 89:313.0 90:36.0 91:51.0 95:189.0 96:269.0 97:224.0 98:467.0 99:626.0 100:5243.0 101:1252.0 102:493.0 103:1043.0 104:79.0 105:259.0 108:335.0 109:58.0 110:448.0 111:44.0 112:737.0 113:669.0 114:1398.0 115:911.0 116:669.0 117:712.0 118:217.0 119:303.0 120:26.0 122:179.0 123:41.0 125:90.0 126:202.0 127:190.0 128:17149.0 129:3445.0 130:1476.0 131:1330.0 132:969.0 133:3394.0 134:466.0 135:117.0 139:66.0 140:2017.0 141:344.0 142:289.0 143:479.0 144:208.0 145:181.0 146:73.0 147:12395.0 148:1869.0 149:2656.0 150:257.0 151:102.0 152:182.0 153:58.0 154:124.0 155:158.0 156:9249.0 157:1356.0 158:1273.0 159:344.0 160:91.0 161:30.0 163:60.0 164:48.0 165:46.0 168:93.0 170:90.0 172:163.0 173:126.0 174:375.0 175:16.0 176:12.0 177:67.0 179:59.0 180:166.0 184:7.0 185:48.0 186:82.0 188:139.0 189:92.0 190:42.0 191:50.0 192:24.0 195:102.0 196:48.0 197:42.0 199:41.0 200:39.0 202:206.0 203:133.0 204:691.0 205:186.0 206:69.0 214:316.0 216:158.0 218:917.0 219:152.0 220:106.0 221:127.0 228:111.0 229:56.0 230:3305.0 231:516.0 232:210.0 234:35.0 241:24.0 242:12.0 245:258.0 246:17742.0 247:3507.0 248:1253.0 249:165.0 254:76.0 258:309.0 259:1.0 274:179.0 276:36.0 279:16.0 285:15.0 289:9.0 294:13.0 299:51.0 302:15.0 304:18.0 307:61.0 320:6.0 321:42.0 324:8.0 332:17.0 348:537.0 349:201.0 350:27.0 363:189.0 365:57.0 380:18.0 392:22.0 402:24.0 403:14.0 405:16.0 447:18.0 468:17.0 489:19.0 491:13.0 33032 C00025 WHUUTDBJXJRKMK-VKHMYHEASA-N glutamine 600315 156 18 85:588.0 86:773.0 87:527.0 88:297.0 89:472.0 90:276.0 91:144.0 92:65.0 93:78.0 94:61.0 95:137.0 96:185.0 97:201.0 98:705.0 99:418.0 100:4218.0 101:1051.0 102:801.0 104:146.0 105:125.0 107:73.0 110:227.0 111:76.0 112:1090.0 113:753.0 114:2855.0 115:2580.0 116:2463.0 117:1187.0 118:279.0 119:308.0 122:34.0 124:65.0 125:100.0 126:1306.0 128:4527.0 129:1216.0 130:1701.0 131:3856.0 132:1540.0 133:2992.0 134:655.0 135:215.0 136:26.0 139:3235.0 140:1116.0 141:410.0 142:1009.0 143:245.0 144:331.0 145:1747.0 146:257.0 147:9430.0 148:1993.0 149:1681.0 150:185.0 151:69.0 152:27.0 153:67.0 154:260.0 155:14394.0 156:43220.0 157:6313.0 158:1912.0 159:272.0 160:138.0 161:51.0 162:66.0 166:44.0 167:195.0 169:63.0 171:69.0 172:337.0 173:232.0 174:201.0 176:34.0 177:50.0 181:33.0 182:15.0 183:40.0 186:56.0 187:9.0 188:718.0 189:187.0 190:105.0 191:76.0 193:70.0 195:43.0 198:53.0 199:61.0 200:144.0 201:61.0 202:143.0 203:2487.0 204:663.0 205:265.0 207:36.0 208:28.0 209:34.0 210:14.0 211:80.0 213:189.0 214:143.0 215:102.0 216:364.0 217:226.0 218:826.0 219:310.0 220:115.0 221:221.0 222:68.0 227:413.0 228:98.0 229:1162.0 230:578.0 231:180.0 232:403.0 233:34.0 234:56.0 238:18.0 240:77.0 241:83.0 243:88.0 244:176.0 245:3569.0 246:718.0 247:273.0 248:58.0 249:40.0 250:54.0 257:296.0 258:134.0 259:83.0 260:22.0 262:21.0 263:12.0 265:34.0 266:39.0 270:17.0 272:175.0 273:318.0 274:109.0 275:87.0 276:71.0 277:36.0 283:37.0 287:19.0 291:57.0 293:48.0 296:24.0 300:23.0 301:325.0 302:104.0 304:15.0 305:13.0 308:10.0 310:34.0 313:14.0 315:34.0 317:19.0 319:37.0 322:31.0 323:21.0 331:50.0 332:44.0 333:42.0 335:28.0 337:25.0 338:23.0 339:40.0 343:20.0 344:64.0 347:497.0 348:145.0 349:93.0 361:29.0 362:151.0 363:83.0 365:13.0 366:13.0 367:18.0 368:25.0 369:31.0 376:43.0 384:19.0 385:19.0 402:20.0 404:19.0 406:22.0 407:15.0 410:28.0 428:43.0 444:15.0 454:23.0 464:17.0 477:23.0 478:15.0 483:17.0 484:21.0 485:26.0 494:15.0 500:15.0 5961 C00064 ZDXPYRJPNDTMRX-VKHMYHEASA-N glyceric acid 377495 189 48 87:199.0 89:698.0 90:111.0 93:56.0 98:33.0 99:176.0 100:63.0 101:1315.0 102:3672.0 103:4054.0 104:371.0 105:293.0 106:106.0 107:60.0 108:48.0 113:36.0 114:94.0 115:261.0 116:366.0 117:2480.0 119:409.0 122:34.0 130:941.0 131:1036.0 133:4658.0 135:416.0 142:23.0 147:8908.0 148:1388.0 149:813.0 157:22.0 158:22.0 159:33.0 161:42.0 162:30.0 163:86.0 166:42.0 175:382.0 176:31.0 177:220.0 189:3993.0 190:816.0 191:384.0 200:21.0 204:145.0 205:651.0 206:186.0 207:46.0 208:59.0 211:24.0 217:219.0 218:46.0 219:121.0 220:23.0 221:61.0 222:50.0 237:34.0 243:25.0 245:26.0 261:32.0 264:27.0 270:30.0 273:47.0 284:30.0 285:37.0 292:1142.0 293:273.0 294:107.0 305:33.0 307:198.0 308:34.0 310:45.0 312:36.0 313:47.0 315:36.0 316:51.0 317:52.0 322:29.0 323:52.0 324:63.0 325:50.0 329:36.0 332:14.0 344:46.0 345:20.0 359:28.0 363:19.0 364:40.0 373:28.0 404:21.0 418:24.0 428:15.0 439:37.0 443:47.0 447:30.0 448:29.0 456:41.0 460:25.0 463:14.0 466:8.0 472:46.0 477:16.0 478:39.0 480:38.0 482:35.0 439194 C00258 RBNPOMFGQQGHHO-UWTATZPHSA-N glycerol 344466 205 30 85:1069.0 86:1979.0 87:2157.0 88:1086.0 89:5466.0 90:494.0 91:283.0 94:134.0 97:170.0 99:483.0 100:547.0 101:7688.0 102:1229.0 103:30772.0 104:2994.0 105:1697.0 106:143.0 108:135.0 109:140.0 111:130.0 112:89.0 113:993.0 114:232.0 115:2539.0 116:2329.0 117:35562.0 118:3659.0 119:3831.0 120:444.0 121:441.0 122:107.0 123:185.0 124:113.0 128:225.0 129:5116.0 130:612.0 131:6207.0 132:1094.0 133:25238.0 134:3729.0 135:2380.0 136:427.0 139:148.0 143:244.0 146:99.0 147:56187.0 148:9192.0 149:6633.0 150:722.0 152:125.0 153:108.0 154:82.0 155:38.0 157:61.0 159:389.0 161:182.0 162:155.0 163:742.0 164:142.0 167:218.0 169:149.0 170:124.0 172:83.0 173:244.0 174:3454.0 175:3869.0 176:705.0 177:2097.0 178:209.0 179:212.0 180:52.0 182:221.0 185:175.0 186:146.0 187:33.0 188:143.0 189:384.0 190:167.0 191:2078.0 192:449.0 196:57.0 198:79.0 199:86.0 200:53.0 203:1850.0 204:2494.0 205:18669.0 206:3433.0 207:1121.0 209:158.0 215:40.0 217:803.0 218:5122.0 219:1032.0 220:397.0 221:185.0 232:51.0 234:25.0 237:49.0 246:9.0 247:26.0 252:59.0 257:68.0 260:59.0 263:56.0 268:27.0 282:48.0 293:320.0 294:88.0 297:40.0 298:193.0 302:296.0 306:55.0 307:52.0 308:45.0 317:86.0 319:41.0 320:37.0 322:37.0 323:32.0 324:32.0 329:28.0 330:8.0 331:23.0 332:27.0 334:31.0 335:25.0 336:33.0 343:23.0 344:15.0 348:42.0 355:27.0 357:46.0 363:26.0 365:29.0 368:41.0 370:42.0 376:9.0 377:33.0 378:28.0 379:19.0 380:43.0 381:23.0 382:27.0 384:25.0 385:41.0 387:14.0 388:32.0 390:20.0 393:42.0 395:30.0 396:32.0 397:33.0 398:12.0 399:32.0 402:25.0 410:13.0 424:25.0 429:12.0 431:45.0 440:18.0 442:24.0 444:23.0 446:7.0 447:27.0 449:16.0 451:13.0 454:23.0 469:24.0 470:8.0 471:27.0 472:27.0 473:15.0 474:23.0 480:12.0 483:20.0 485:21.0 490:35.0 491:25.0 492:31.0 494:33.0 496:34.0 497:11.0 499:40.0 500:25.0 753 C00116 PEDCQBHIVMGVHV-UHFFFAOYSA-N glycerol-alpha-phosphate 590747 357 1687 85:750.0 87:846.0 88:468.0 89:1193.0 90:82.0 91:168.0 92:114.0 93:127.0 94:26.0 95:116.0 97:212.0 98:232.0 99:483.0 101:13348.0 102:1461.0 103:9463.0 104:991.0 105:689.0 106:35.0 107:239.0 108:36.0 109:51.0 111:385.0 113:2220.0 114:284.0 115:2195.0 116:2414.0 117:2066.0 118:407.0 119:755.0 120:59.0 121:349.0 122:90.0 123:101.0 125:30.0 127:73.0 129:6764.0 130:1365.0 131:6671.0 132:512.0 133:8224.0 134:1367.0 135:2622.0 136:210.0 137:734.0 138:89.0 139:7.0 141:48.0 143:79.0 145:207.0 147:13466.0 148:1827.0 149:1914.0 150:411.0 151:828.0 152:115.0 153:225.0 154:44.0 155:238.0 156:30.0 157:42.0 158:46.0 159:125.0 160:8.0 161:19.0 162:61.0 163:637.0 164:103.0 165:326.0 166:39.0 167:230.0 168:40.0 169:94.0 170:4.0 171:62.0 175:211.0 176:90.0 177:289.0 178:57.0 179:257.0 180:82.0 181:999.0 182:194.0 183:566.0 184:207.0 189:460.0 190:52.0 191:1442.0 192:315.0 193:1121.0 194:231.0 195:1137.0 196:145.0 197:518.0 199:126.0 201:3.0 202:123.0 203:1065.0 204:682.0 205:689.0 206:138.0 207:3057.0 208:603.0 209:466.0 210:145.0 211:6976.0 212:1053.0 213:701.0 216:20.0 217:432.0 218:1720.0 219:752.0 220:1206.0 221:317.0 222:39.0 224:46.0 225:1468.0 226:607.0 227:1441.0 228:299.0 229:116.0 230:11.0 231:42.0 236:43.0 237:70.0 239:44.0 240:27.0 241:1405.0 242:394.0 243:989.0 244:164.0 245:21.0 246:2.0 248:6.0 249:4.0 250:7.0 251:23.0 252:13.0 253:316.0 254:97.0 255:193.0 256:1782.0 257:228.0 258:143.0 260:22.0 263:17.0 269:309.0 270:47.0 271:11.0 272:490.0 273:59.0 274:22.0 275:22.0 276:4.0 279:1.0 280:12.0 283:423.0 284:131.0 285:1338.0 286:322.0 287:111.0 288:8.0 289:13.0 290:46.0 291:45.0 292:27.0 293:35.0 296:3.0 297:1.0 298:420.0 299:15339.0 300:4161.0 301:2204.0 302:411.0 303:61.0 304:32.0 306:6.0 307:52.0 308:24.0 311:16.0 312:16.0 313:189.0 314:697.0 315:3487.0 316:968.0 317:491.0 318:65.0 319:67.0 327:135.0 328:686.0 329:242.0 330:93.0 331:47.0 332:17.0 337:1.0 338:101.0 341:1109.0 342:424.0 343:246.0 344:53.0 345:24.0 346:36.0 347:11.0 349:43.0 350:21.0 352:26.0 353:9.0 354:1.0 355:12.0 356:210.0 357:9048.0 358:2684.0 359:1369.0 360:281.0 361:84.0 362:307.0 363:42.0 364:51.0 366:36.0 369:22.0 370:1340.0 371:371.0 372:242.0 373:738.0 374:219.0 375:92.0 376:38.0 377:16.0 378:31.0 379:3.0 386:27.0 387:892.0 388:329.0 389:449.0 390:134.0 391:73.0 392:6.0 400:2.0 401:18.0 408:52.0 410:36.0 415:60.0 417:8.0 419:13.0 422:7.0 424:2.0 426:25.0 431:40.0 444:24.0 445:1230.0 446:455.0 447:210.0 448:62.0 449:17.0 450:2.0 456:3.0 467:4.0 484:27.0 487:37.0 490:1.0 495:14.0 499:5.0 754 C03189 AWUCVROLDVIAJX-UHFFFAOYSA-N glycine 368707 248 6 85:2882.0 86:87494.0 87:10917.0 88:4018.0 89:822.0 92:65.0 93:42.0 94:27.0 95:426.0 96:50.0 97:67.0 99:1489.0 100:53029.0 101:10140.0 102:5892.0 103:928.0 105:1276.0 110:146.0 113:1787.0 114:44.0 115:2820.0 116:1864.0 117:12472.0 118:47.0 119:3422.0 122:40.0 123:85.0 125:63.0 129:156.0 130:9640.0 131:7466.0 132:862.0 133:31722.0 134:5661.0 135:2633.0 144:2949.0 145:349.0 146:1208.0 147:26782.0 148:8179.0 149:5445.0 158:2433.0 159:1298.0 160:2359.0 161:551.0 162:205.0 163:69.0 171:65.0 172:1683.0 174:152336.0 175:28023.0 176:12302.0 177:361.0 178:255.0 187:150.0 188:2043.0 190:449.0 191:115.0 200:60.0 202:783.0 203:236.0 204:837.0 205:85.0 218:58.0 246:286.0 248:21677.0 249:5746.0 250:2638.0 251:499.0 253:40.0 254:32.0 258:17.0 263:51.0 267:29.0 268:34.0 276:4493.0 277:408.0 278:257.0 288:36.0 292:28.0 299:12.0 304:15.0 305:20.0 318:38.0 322:24.0 326:35.0 334:37.0 341:26.0 344:23.0 345:20.0 346:12.0 356:14.0 381:30.0 417:22.0 433:16.0 440:27.0 454:22.0 458:43.0 459:16.0 461:27.0 750 C00037 DHMQDGOQFOQNFH-UHFFFAOYSA-N glycolic acid 227636 177 1971 86:321.0 87:877.0 88:2215.0 89:1177.0 90:166.0 92:46.0 95:690.0 98:47.0 99:43.0 100:1.0 101:491.0 102:395.0 103:3236.0 104:445.0 105:759.0 106:5.0 107:431.0 110:197.0 113:123.0 114:1.0 115:778.0 116:235.0 117:2708.0 118:351.0 119:694.0 120:123.0 121:18.0 124:3.0 131:2476.0 132:305.0 133:6921.0 134:1259.0 135:297.0 144:1.0 146:382.0 147:57199.0 148:9255.0 149:5731.0 150:464.0 151:221.0 161:3331.0 162:563.0 163:245.0 164:13.0 174:12.0 175:25.0 176:44.0 177:9136.0 178:1499.0 179:744.0 180:12.0 184:100.0 186:21.0 189:5.0 190:199.0 205:5249.0 206:917.0 207:412.0 223:9.0 228:19.0 251:6.0 274:3.0 276:1.0 283:39.0 294:4.0 301:1.0 315:15.0 316:4.0 323:2.0 327:18.0 341:6.0 363:8.0 368:9.0 374:4.0 377:48.0 384:16.0 387:25.0 411:32.0 422:1.0 432:11.0 435:46.0 443:1.0 444:22.0 445:1.0 452:40.0 458:13.0 471:1.0 472:19.0 479:4.0 481:29.0 488:23.0 492:29.0 757 C00160 AEMRFAOFKBGASW-UHFFFAOYSA-N heptadecanoic acid 751309 117 727 86:84.0 89:126.0 93:146.0 95:297.0 97:364.0 98:171.0 99:152.0 101:71.0 105:120.0 107:47.0 109:65.0 111:142.0 112:68.0 113:69.0 116:319.0 117:6884.0 118:515.0 119:190.0 123:26.0 125:38.0 129:2928.0 130:357.0 131:779.0 132:2003.0 133:510.0 134:126.0 141:18.0 143:248.0 145:1080.0 146:130.0 149:39.0 152:19.0 153:14.0 159:91.0 163:18.0 171:63.0 174:86.0 177:28.0 182:19.0 187:82.0 189:15.0 197:18.0 201:212.0 202:62.0 213:28.0 215:30.0 227:23.0 241:13.0 242:13.0 243:71.0 257:25.0 283:45.0 284:36.0 285:41.0 288:28.0 297:17.0 300:19.0 301:23.0 302:33.0 308:19.0 314:23.0 315:28.0 316:27.0 317:23.0 320:12.0 326:58.0 327:578.0 328:196.0 329:37.0 330:26.0 332:12.0 333:13.0 334:18.0 338:25.0 342:81.0 345:34.0 349:14.0 350:20.0 353:12.0 354:22.0 357:18.0 362:14.0 368:31.0 386:16.0 391:13.0 407:14.0 441:17.0 450:14.0 452:17.0 453:22.0 454:29.0 457:18.0 460:24.0 465:21.0 469:16.0 471:13.0 473:24.0 474:19.0 477:22.0 478:24.0 479:26.0 483:21.0 486:27.0 488:15.0 490:22.0 494:18.0 495:24.0 497:23.0 499:17.0 500:16.0 10465 KEMQGTRYUADPNZ-UHFFFAOYSA-N hexitol 704741 217 255 85:79.0 88:37.0 92:32.0 94:14.0 97:41.0 99:235.0 100:26.0 101:41.0 102:73.0 103:1566.0 104:206.0 105:96.0 109:97.0 110:36.0 111:111.0 112:66.0 113:39.0 114:55.0 115:112.0 116:320.0 117:397.0 118:41.0 119:91.0 127:84.0 129:2437.0 130:240.0 131:990.0 132:120.0 133:2109.0 135:188.0 136:36.0 138:15.0 141:58.0 142:51.0 143:712.0 144:95.0 146:64.0 147:9643.0 148:1032.0 149:1104.0 150:133.0 151:66.0 153:37.0 154:15.0 155:45.0 156:56.0 157:114.0 158:38.0 159:64.0 162:22.0 163:54.0 165:18.0 169:33.0 171:28.0 172:20.0 173:32.0 175:121.0 176:49.0 177:65.0 178:54.0 180:19.0 181:27.0 182:35.0 183:24.0 185:56.0 186:24.0 187:39.0 188:28.0 189:431.0 190:280.0 191:2851.0 192:494.0 193:203.0 194:46.0 195:24.0 196:20.0 199:31.0 202:25.0 203:33.0 204:2084.0 205:484.0 206:209.0 207:184.0 208:54.0 209:29.0 210:49.0 213:49.0 214:30.0 216:52.0 217:4285.0 218:777.0 219:295.0 222:73.0 223:57.0 225:24.0 228:21.0 229:8.0 230:158.0 233:26.0 235:39.0 237:36.0 243:68.0 245:37.0 246:36.0 247:35.0 248:31.0 249:20.0 250:15.0 253:24.0 255:58.0 257:49.0 258:44.0 259:29.0 262:31.0 264:36.0 265:224.0 266:50.0 267:60.0 268:28.0 269:38.0 271:33.0 278:32.0 279:39.0 280:25.0 281:34.0 282:14.0 283:18.0 285:17.0 287:71.0 289:31.0 290:18.0 291:203.0 292:92.0 293:144.0 294:16.0 297:26.0 302:38.0 304:74.0 305:2094.0 306:618.0 307:304.0 314:18.0 317:125.0 318:2595.0 319:905.0 320:416.0 321:110.0 323:29.0 324:22.0 336:25.0 338:25.0 344:38.0 353:16.0 357:21.0 360:29.0 361:29.0 362:27.0 365:15.0 367:52.0 368:39.0 373:25.0 379:31.0 381:27.0 385:15.0 386:24.0 388:23.0 393:128.0 394:66.0 400:21.0 407:31.0 414:47.0 418:36.0 419:13.0 421:18.0 426:34.0 433:58.0 437:23.0 438:24.0 439:24.0 440:21.0 442:30.0 444:25.0 448:31.0 449:48.0 451:28.0 452:18.0 456:19.0 458:26.0 459:31.0 477:24.0 478:17.0 484:34.0 487:27.0 489:20.0 491:18.0 492:17.0 495:28.0 499:13.0 453 C00392 FBPFZTCFMRRESA-UHFFFAOYSA-N hexuronic acid 667373 160 4554 85:209.0 86:138.0 88:682.0 89:1276.0 90:42.0 91:290.0 92:40.0 93:62.0 95:157.0 97:343.0 98:187.0 99:94.0 100:117.0 101:506.0 102:533.0 103:960.0 104:6.0 105:780.0 107:90.0 108:8.0 109:195.0 110:46.0 111:190.0 112:6.0 113:192.0 114:283.0 115:385.0 117:357.0 118:42.0 119:105.0 127:38.0 128:156.0 129:885.0 130:376.0 131:441.0 132:5.0 133:1378.0 134:249.0 135:228.0 137:19.0 141:7.0 142:42.0 143:2086.0 144:371.0 145:116.0 146:7.0 147:5275.0 148:672.0 149:566.0 150:34.0 151:11.0 152:4.0 156:37.0 157:165.0 158:103.0 159:1.0 160:6047.0 161:799.0 162:164.0 163:178.0 164:21.0 165:16.0 170:49.0 171:818.0 172:29.0 173:53.0 174:62.0 175:244.0 176:19.0 177:121.0 178:14.0 185:80.0 186:9.0 187:14.0 188:7.0 189:1288.0 190:272.0 191:437.0 192:85.0 193:22.0 200:24.0 201:31.0 202:5.0 203:30.0 204:548.0 205:494.0 206:89.0 207:146.0 212:2.0 213:72.0 214:51.0 215:52.0 216:192.0 217:1086.0 218:162.0 219:505.0 220:183.0 221:270.0 222:60.0 227:261.0 228:29.0 229:32.0 230:24.0 231:209.0 232:76.0 233:18.0 234:6.0 235:1.0 240:4.0 244:5.0 245:82.0 246:33.0 252:1.0 256:13.0 258:1.0 260:11.0 262:5.0 263:1.0 268:2.0 270:5.0 274:180.0 275:21.0 276:1.0 277:124.0 278:12.0 281:1.0 288:1.0 291:107.0 292:150.0 293:33.0 301:1.0 305:406.0 306:82.0 307:86.0 314:160.0 316:2.0 317:5.0 318:24.0 319:177.0 320:36.0 321:2.0 329:2.0 332:43.0 333:4010.0 334:1346.0 335:647.0 336:134.0 337:21.0 364:238.0 365:65.0 366:17.0 372:1.0 388:28.0 389:7.0 391:1.0 393:1.0 396:5.0 416:1.0 418:2.0 419:4.0 423:123.0 424:18.0 436:2.0 484:1.0 152867 IAJILQKETJEXLJ-UHFFFAOYSA-N hippuric acid 636836 206 33211 85:355.0 86:1401.0 87:1382.0 88:720.0 89:2667.0 90:839.0 91:697.0 92:138.0 93:313.0 94:13.0 95:8.0 96:554.0 98:22.0 99:109.0 100:758.0 101:1108.0 102:859.0 103:7141.0 104:2047.0 105:45958.0 106:3596.0 107:250.0 108:20.0 109:99.0 111:43.0 112:67.0 113:499.0 114:298.0 115:65.0 116:2644.0 117:6621.0 118:1589.0 119:549.0 120:129.0 121:365.0 126:116.0 128:248.0 129:256.0 130:294.0 131:953.0 132:464.0 133:4692.0 134:1246.0 135:945.0 136:161.0 137:81.0 138:31.0 142:195.0 143:278.0 144:98.0 146:134.0 147:7413.0 148:1408.0 149:1429.0 150:118.0 151:20.0 152:76.0 156:229.0 157:91.0 158:144.0 159:106.0 160:45.0 161:378.0 162:255.0 163:657.0 164:63.0 165:76.0 166:17.0 168:126.0 169:5.0 171:40.0 172:1099.0 173:168.0 174:868.0 175:326.0 176:133.0 177:632.0 178:184.0 179:142.0 180:41.0 182:1.0 184:83.0 185:8.0 186:183.0 187:49.0 188:106.0 189:563.0 190:2091.0 191:1771.0 192:1004.0 193:244.0 194:24.0 195:1.0 196:76.0 200:251.0 201:534.0 202:405.0 203:145.0 204:443.0 205:4029.0 206:17494.0 207:4762.0 208:1089.0 209:175.0 210:10.0 213:39.0 214:92.0 215:15.0 216:125.0 217:225.0 218:451.0 219:11.0 220:78.0 221:73.0 222:27.0 223:13.0 228:14.0 230:136.0 232:99.0 233:15.0 234:16.0 236:2116.0 237:401.0 238:76.0 241:14.0 242:94.0 243:1.0 244:156.0 245:108.0 246:66.0 247:13.0 252:3.0 254:30.0 259:31.0 261:71.0 262:39.0 263:39.0 264:26.0 265:34.0 269:59.0 272:7.0 273:4.0 274:44.0 275:240.0 276:75.0 277:133.0 280:25.0 290:2.0 291:76.0 292:57.0 296:7.0 302:31.0 304:30.0 305:9.0 308:219.0 309:42.0 315:25.0 317:16.0 321:7.0 324:11.0 326:28.0 330:31.0 331:36.0 332:60.0 333:58.0 334:23.0 335:18.0 338:7.0 344:31.0 345:29.0 347:23.0 348:8.0 362:14.0 363:13.0 364:63.0 365:323.0 366:155.0 367:54.0 368:29.0 376:8.0 381:11.0 387:1.0 391:5.0 393:13.0 399:11.0 407:17.0 412:16.0 417:13.0 425:1.0 427:20.0 433:23.0 456:34.0 466:50.0 467:47.0 468:17.0 470:16.0 477:5.0 483:28.0 495:11.0 497:4.0 464 C01586 QIAFMBKCNZACKA-UHFFFAOYSA-N histidine 663790 154 150 85:2111.0 91:78.0 92:216.0 93:168.0 96:546.0 97:628.0 98:534.0 99:1060.0 100:5400.0 104:467.0 105:300.0 106:130.0 110:273.0 112:1060.0 113:608.0 116:436.0 117:2105.0 118:701.0 119:507.0 120:167.0 122:47.0 125:129.0 126:813.0 127:915.0 128:1600.0 129:1815.0 130:896.0 131:728.0 132:1925.0 133:1640.0 134:509.0 135:105.0 136:198.0 137:126.0 138:252.0 139:546.0 141:244.0 143:889.0 145:717.0 148:542.0 149:263.0 150:38.0 151:607.0 152:194.0 153:664.0 154:30947.0 155:6332.0 160:721.0 161:329.0 165:96.0 166:687.0 167:138.0 169:155.0 170:104.0 171:258.0 172:403.0 173:391.0 174:2337.0 178:125.0 180:68.0 181:111.0 182:540.0 183:136.0 184:149.0 187:157.0 188:31.0 189:362.0 190:276.0 192:81.0 194:20.0 195:50.0 196:55.0 197:30.0 199:112.0 200:914.0 201:416.0 203:251.0 206:101.0 208:68.0 216:264.0 218:1354.0 220:343.0 222:47.0 223:34.0 224:54.0 225:13.0 226:278.0 227:144.0 234:80.0 235:42.0 238:755.0 240:183.0 241:204.0 242:89.0 243:135.0 246:131.0 247:62.0 250:22.0 254:3323.0 255:999.0 256:483.0 261:49.0 262:65.0 263:70.0 264:76.0 265:21.0 266:222.0 267:68.0 269:87.0 270:34.0 272:90.0 274:280.0 275:123.0 283:30.0 284:27.0 288:42.0 290:29.0 291:53.0 292:26.0 295:33.0 296:33.0 299:251.0 302:122.0 303:67.0 312:40.0 313:55.0 321:65.0 324:18.0 326:27.0 327:20.0 328:127.0 331:53.0 335:27.0 336:17.0 338:25.0 340:35.0 344:29.0 347:41.0 349:19.0 354:14.0 355:20.0 356:236.0 357:93.0 359:23.0 371:81.0 373:25.0 378:22.0 391:132.0 392:36.0 393:51.0 395:43.0 396:24.0 397:24.0 405:10.0 408:27.0 412:24.0 418:33.0 423:28.0 424:20.0 425:23.0 426:18.0 429:38.0 430:27.0 431:42.0 434:87.0 435:76.0 436:72.0 438:35.0 440:19.0 442:36.0 443:23.0 447:41.0 448:14.0 451:12.0 453:43.0 456:23.0 459:33.0 461:27.0 464:22.0 465:25.0 466:34.0 467:15.0 468:40.0 470:20.0 475:21.0 476:18.0 477:27.0 478:20.0 479:14.0 480:33.0 481:24.0 482:34.0 483:14.0 485:14.0 488:20.0 491:19.0 493:36.0 494:20.0 498:19.0 6274 C00135 HNDVDQJCIGZPNO-YFKPBYRVSA-N hydroxycarbamate NIST 325318 278 130396 86:3909.0 89:5546.0 91:162.0 98:928.0 100:9202.0 103:3112.0 104:804.0 105:1118.0 109:43.0 115:2742.0 116:1447.0 117:1902.0 118:782.0 119:6979.0 120:481.0 121:178.0 123:62.0 131:6529.0 133:21267.0 134:4246.0 135:2007.0 144:446.0 145:185.0 147:31804.0 152:25.0 160:14456.0 161:3001.0 162:1040.0 163:900.0 169:62.0 188:1604.0 196:22.0 205:1022.0 206:398.0 207:1225.0 208:224.0 213:39.0 215:46.0 221:679.0 222:160.0 226:28.0 231:136.0 278:19428.0 279:4792.0 280:2239.0 281:436.0 282:130.0 293:227.0 294:22.0 379:35.0 496:35.0 16639161 DRAJWRKLRBNJRQ-UHFFFAOYSA-M hydroxylamine 253158 146 4211 85:497.0 86:2803.0 87:818.0 88:210.0 89:444.0 90:52.0 99:143.0 100:1769.0 101:310.0 102:90.0 103:289.0 113:392.0 114:359.0 115:278.0 116:400.0 117:769.0 118:165.0 119:4073.0 120:347.0 121:246.0 130:2689.0 131:1261.0 132:534.0 133:5379.0 134:778.0 135:325.0 140:17.0 144:46.0 145:193.0 146:4483.0 147:2330.0 148:211.0 160:124.0 161:218.0 171:38.0 172:25.0 177:32.0 178:25.0 187:27.0 188:34.0 204:99.0 205:14.0 220:16.0 238:19.0 245:26.0 249:706.0 250:159.0 365:11.0 384:23.0 426:18.0 787 C00192 AVXURJPOCDRRFD-UHFFFAOYSA-N indole-3-acetate 684929 202 69 85:142.0 87:38.0 89:42.0 91:40.0 100:21.0 101:105.0 102:208.0 105:43.0 115:43.0 116:34.0 119:53.0 121:26.0 128:130.0 129:377.0 130:199.0 131:197.0 133:47.0 145:101.0 148:147.0 157:44.0 160:50.0 161:30.0 167:14.0 169:17.0 170:37.0 172:34.0 174:29.0 184:57.0 186:179.0 187:57.0 200:136.0 201:41.0 202:3519.0 203:606.0 204:162.0 217:45.0 226:14.0 228:28.0 276:55.0 319:239.0 320:67.0 321:16.0 330:17.0 331:20.0 335:20.0 356:23.0 376:13.0 475:14.0 802 C00954 SEOVTRFCIGRIMH-UHFFFAOYSA-N indole-3-lactate 764586 202 724 88:69.0 93:61.0 95:49.0 102:117.0 104:35.0 109:35.0 112:18.0 116:72.0 117:141.0 119:48.0 124:41.0 129:278.0 133:172.0 135:26.0 136:22.0 137:31.0 140:24.0 142:37.0 143:39.0 144:38.0 145:47.0 147:362.0 148:87.0 149:117.0 151:18.0 156:56.0 158:20.0 160:37.0 162:39.0 164:15.0 165:27.0 169:26.0 170:56.0 173:22.0 181:25.0 182:31.0 183:24.0 184:33.0 185:30.0 186:21.0 188:34.0 194:24.0 195:23.0 200:39.0 202:2957.0 203:478.0 204:218.0 214:31.0 217:41.0 220:30.0 242:32.0 252:20.0 260:18.0 272:22.0 300:18.0 301:20.0 303:17.0 311:13.0 325:17.0 334:14.0 341:44.0 344:30.0 345:23.0 346:24.0 349:23.0 352:18.0 355:29.0 356:19.0 360:19.0 366:22.0 367:24.0 369:21.0 371:36.0 372:18.0 373:55.0 376:30.0 377:20.0 379:34.0 405:13.0 406:41.0 407:23.0 417:17.0 421:52.0 423:19.0 425:23.0 438:24.0 445:20.0 455:24.0 462:29.0 464:16.0 466:29.0 468:32.0 472:28.0 475:25.0 491:23.0 498:23.0 92904 C02043 XGILAAMKEQUXLS-UHFFFAOYSA-N indole-3-propionic acid 732249 202 112556 87:70.0 88:158.0 89:68.0 90:41.0 91:71.0 92:64.0 95:39.0 97:42.0 98:35.0 99:26.0 100:39.0 101:366.0 102:341.0 103:158.0 105:171.0 106:49.0 107:35.0 110:22.0 112:28.0 115:425.0 116:1095.0 117:386.0 118:130.0 119:72.0 120:57.0 121:56.0 122:61.0 125:26.0 126:56.0 128:201.0 129:687.0 130:640.0 131:205.0 132:135.0 133:93.0 134:96.0 135:71.0 136:49.0 138:51.0 140:47.0 141:68.0 142:207.0 143:295.0 144:241.0 145:308.0 146:90.0 147:753.0 149:66.0 150:55.0 151:41.0 153:47.0 155:49.0 156:195.0 158:68.0 159:99.0 160:163.0 161:79.0 163:41.0 165:39.0 167:39.0 168:38.0 169:99.0 170:310.0 171:99.0 172:150.0 173:63.0 174:112.0 176:37.0 177:29.0 179:36.0 182:67.0 183:70.0 184:201.0 185:101.0 186:241.0 187:89.0 189:79.0 190:28.0 198:83.0 199:65.0 200:716.0 201:143.0 202:18044.0 203:3036.0 204:772.0 205:133.0 207:56.0 214:59.0 215:553.0 216:280.0 218:42.0 222:18.0 223:31.0 226:39.0 227:39.0 228:60.0 229:33.0 232:29.0 233:21.0 234:19.0 235:49.0 236:45.0 237:36.0 238:55.0 239:52.0 240:27.0 241:45.0 242:49.0 244:85.0 247:32.0 249:28.0 254:14.0 256:33.0 257:30.0 259:27.0 260:49.0 263:25.0 264:36.0 265:28.0 266:24.0 267:32.0 268:33.0 270:26.0 273:17.0 274:21.0 276:31.0 277:26.0 279:26.0 286:24.0 288:12.0 289:41.0 290:22.0 291:18.0 292:19.0 293:35.0 294:28.0 295:33.0 301:46.0 302:36.0 303:27.0 306:22.0 307:23.0 310:30.0 313:20.0 315:27.0 316:28.0 323:37.0 326:33.0 327:21.0 328:40.0 332:42.0 333:1256.0 334:580.0 335:210.0 336:92.0 337:24.0 338:41.0 339:30.0 340:25.0 341:32.0 343:14.0 347:21.0 350:25.0 351:39.0 354:49.0 355:24.0 356:25.0 361:32.0 363:25.0 370:50.0 376:33.0 389:24.0 392:28.0 396:15.0 402:24.0 403:15.0 406:32.0 408:23.0 410:27.0 411:32.0 413:21.0 415:19.0 417:41.0 419:35.0 423:34.0 426:38.0 427:34.0 428:17.0 432:30.0 433:23.0 434:20.0 436:37.0 438:41.0 439:20.0 440:34.0 442:37.0 443:28.0 445:51.0 446:32.0 448:35.0 449:32.0 450:35.0 451:20.0 452:42.0 454:27.0 456:62.0 457:29.0 458:42.0 460:23.0 461:25.0 464:34.0 466:18.0 467:35.0 470:17.0 471:42.0 472:42.0 475:43.0 481:29.0 482:25.0 484:25.0 487:44.0 493:38.0 495:34.0 497:27.0 498:32.0 499:22.0 3744 GOLXRNDWAUTYKT-UHFFFAOYSA-N isocitric acid 616323 245 12267 89:522.0 90:180.0 95:584.0 97:191.0 98:207.0 99:600.0 101:378.0 102:3.0 103:489.0 106:964.0 109:156.0 112:78.0 113:859.0 114:122.0 116:611.0 118:39.0 119:171.0 121:116.0 125:52.0 127:331.0 128:413.0 129:390.0 133:1883.0 136:574.0 140:130.0 143:846.0 144:381.0 145:464.0 147:7317.0 148:543.0 149:1044.0 150:416.0 151:31.0 155:15.0 156:300.0 157:980.0 158:167.0 159:58.0 161:79.0 163:99.0 167:4.0 169:358.0 174:23.0 177:527.0 179:51.0 182:73.0 186:562.0 187:271.0 189:171.0 190:155.0 191:751.0 203:478.0 204:1106.0 205:217.0 206:37.0 209:96.0 212:147.0 213:334.0 214:84.0 215:194.0 217:603.0 218:16.0 219:418.0 221:318.0 222:144.0 225:13.0 230:115.0 232:51.0 234:1.0 237:28.0 241:124.0 243:85.0 245:8570.0 246:2271.0 247:891.0 248:163.0 249:9.0 251:4.0 252:3.0 256:29.0 259:158.0 260:70.0 261:13.0 262:5.0 265:158.0 268:5.0 269:1.0 271:22.0 272:235.0 274:378.0 275:413.0 276:136.0 282:1.0 283:17.0 284:12.0 285:346.0 286:125.0 287:187.0 289:72.0 290:20.0 291:63.0 292:1.0 297:26.0 298:2.0 299:57.0 303:320.0 304:99.0 306:54.0 308:37.0 310:49.0 313:28.0 317:41.0 318:40.0 319:3146.0 320:1387.0 321:547.0 322:126.0 323:20.0 325:164.0 331:31.0 334:73.0 337:59.0 338:19.0 339:3.0 341:157.0 347:108.0 348:287.0 349:44.0 351:12.0 356:1.0 362:1.0 365:106.0 374:20.0 375:437.0 376:528.0 377:261.0 378:55.0 379:33.0 384:10.0 388:1.0 389:6.0 390:207.0 391:62.0 394:46.0 395:19.0 398:32.0 401:44.0 410:1.0 413:1.0 419:9.0 429:2.0 434:2.0 438:32.0 444:1.0 460:1.0 464:62.0 465:82.0 466:49.0 467:32.0 468:41.0 475:8.0 477:1.0 480:1.0 481:31.0 483:1.0 489:1.0 499:1.0 5318532 C00451 ODBLHEXUDAPZAU-ZAFYKAAXSA-N isohexonic acid 698302 333 100866 85:4516.0 86:1527.0 87:7244.0 88:3762.0 89:20346.0 90:1668.0 91:1161.0 92:385.0 93:296.0 94:327.0 95:832.0 96:443.0 97:3951.0 98:678.0 99:5414.0 100:1202.0 101:19281.0 102:19463.0 103:145699.0 104:14299.0 105:7979.0 106:535.0 107:1368.0 108:238.0 109:357.0 110:174.0 111:2060.0 112:443.0 113:4047.0 114:728.0 115:6155.0 116:5400.0 117:71550.0 118:7479.0 119:7784.0 120:708.0 121:457.0 122:71.0 123:259.0 124:139.0 125:757.0 126:430.0 127:2683.0 128:684.0 129:52214.0 130:14079.0 131:28017.0 132:4539.0 133:52707.0 134:6969.0 135:4442.0 136:377.0 137:346.0 138:125.0 139:271.0 140:260.0 141:1695.0 142:1224.0 143:32451.0 144:3975.0 145:3735.0 146:863.0 147:302515.0 148:46818.0 149:31672.0 150:3062.0 151:1525.0 152:206.0 153:1863.0 154:434.0 155:1006.0 156:587.0 157:22594.0 158:2634.0 159:2454.0 160:362.0 161:1900.0 162:418.0 163:2712.0 164:457.0 165:327.0 166:113.0 167:150.0 168:119.0 169:5145.0 170:908.0 171:5586.0 172:759.0 173:1532.0 174:375.0 175:4617.0 176:853.0 177:2120.0 178:399.0 179:310.0 180:151.0 181:215.0 182:136.0 183:338.0 184:206.0 185:555.0 186:204.0 187:564.0 188:221.0 189:35656.0 190:9154.0 191:17814.0 192:2971.0 193:1738.0 194:299.0 195:122.0 196:119.0 197:2601.0 198:397.0 199:356.0 200:149.0 201:1292.0 202:588.0 203:2636.0 204:27189.0 205:62463.0 206:13493.0 207:10555.0 208:1621.0 209:782.0 210:195.0 211:140.0 212:65.0 213:254.0 214:217.0 215:1288.0 216:592.0 217:77350.0 218:16976.0 219:13477.0 220:4181.0 221:13929.0 222:3071.0 223:1629.0 224:365.0 225:243.0 226:108.0 227:822.0 228:251.0 229:7050.0 230:1931.0 231:3220.0 232:1037.0 233:636.0 234:181.0 235:218.0 236:180.0 237:145.0 238:181.0 239:101.0 240:134.0 241:960.0 242:356.0 243:1933.0 244:806.0 245:4473.0 246:1083.0 247:1020.0 248:298.0 249:246.0 250:109.0 251:176.0 252:70.0 253:133.0 254:104.0 255:170.0 256:85.0 257:713.0 258:232.0 259:933.0 260:282.0 261:281.0 262:104.0 263:504.0 264:254.0 265:917.0 266:344.0 267:231.0 268:76.0 269:1304.0 270:386.0 271:745.0 272:244.0 273:317.0 274:40.0 275:82.0 276:175.0 277:10637.0 278:3741.0 279:1964.0 280:526.0 281:221.0 282:24.0 283:81.0 284:43.0 285:116.0 286:61.0 287:165.0 288:117.0 289:226.0 290:171.0 291:5313.0 292:43850.0 293:14631.0 294:6640.0 295:1458.0 296:362.0 297:73.0 298:23.0 299:75.0 300:36.0 301:151.0 303:355.0 304:839.0 305:27544.0 306:10022.0 307:9312.0 308:2495.0 309:988.0 310:155.0 311:87.0 312:57.0 313:39.0 314:89.0 315:995.0 316:460.0 317:797.0 318:1072.0 319:27789.0 320:9253.0 321:5902.0 322:1471.0 323:485.0 324:120.0 325:103.0 326:61.0 329:65.0 330:181.0 331:2892.0 332:2166.0 333:39868.0 334:14092.0 335:6491.0 336:1490.0 337:282.0 338:139.0 339:62.0 340:62.0 342:56.0 343:613.0 344:347.0 345:2653.0 346:879.0 347:640.0 348:245.0 349:67.0 351:178.0 352:75.0 354:78.0 355:44.0 356:39.0 357:78.0 358:367.0 359:7197.0 360:2732.0 361:1246.0 362:338.0 363:114.0 365:25.0 366:98.0 367:193.0 368:110.0 370:46.0 375:39.0 378:108.0 379:689.0 380:436.0 381:115.0 382:91.0 384:67.0 389:335.0 390:277.0 391:173.0 392:194.0 393:732.0 394:692.0 395:415.0 396:167.0 397:115.0 398:24.0 399:64.0 403:61.0 404:106.0 405:873.0 406:875.0 407:860.0 408:384.0 409:233.0 410:52.0 411:83.0 412:39.0 413:39.0 415:42.0 417:42.0 419:109.0 421:206.0 422:364.0 423:2672.0 424:1437.0 425:733.0 426:231.0 432:442.0 433:4846.0 434:2906.0 435:3989.0 436:1877.0 437:861.0 438:314.0 439:130.0 441:28.0 442:33.0 443:20.0 447:126.0 448:176.0 449:183.0 450:81.0 451:44.0 452:68.0 457:45.0 458:35.0 459:46.0 462:39.0 463:34.0 465:38.0 466:39.0 467:102.0 468:43.0 469:76.0 471:26.0 473:60.0 474:50.0 478:39.0 481:30.0 482:49.0 483:20.0 484:33.0 485:44.0 486:31.0 491:37.0 493:103.0 494:135.0 495:114.0 496:71.0 497:41.0 498:44.0 604 RGHNJXZEOKUKBD-UHFFFAOYSA-N isoleucine 359251 158 15 85:1549.0 86:3001.0 87:645.0 88:285.0 89:271.0 90:580.0 91:64.0 92:52.0 95:58.0 96:323.0 97:189.0 98:829.0 99:977.0 100:9875.0 101:1414.0 102:3456.0 103:1535.0 104:311.0 105:134.0 111:127.0 112:440.0 113:373.0 114:1505.0 115:765.0 116:651.0 118:274.0 119:292.0 121:53.0 123:27.0 126:183.0 128:1693.0 129:920.0 130:964.0 131:1559.0 132:2068.0 133:2024.0 135:106.0 142:989.0 143:511.0 144:398.0 145:30.0 146:574.0 147:8578.0 148:1508.0 149:662.0 156:373.0 157:197.0 158:52381.0 159:6934.0 160:2388.0 161:185.0 163:238.0 164:66.0 170:687.0 172:61.0 173:85.0 176:60.0 177:63.0 203:328.0 216:73.0 218:7253.0 219:1298.0 220:481.0 221:49.0 230:56.0 232:1531.0 233:402.0 234:118.0 236:15.0 241:39.0 246:59.0 260:235.0 261:90.0 262:28.0 280:11.0 304:35.0 313:31.0 333:17.0 341:27.0 382:28.0 396:22.0 398:26.0 405:17.0 421:16.0 458:22.0 468:21.0 6306 C00407 AGPKZVBTJJNPAG-WHFBIAKZSA-N isothreonic acid 489385 292 1679 85:304.0 86:391.0 88:631.0 89:4158.0 90:414.0 91:179.0 92:233.0 93:215.0 94:45.0 96:145.0 97:116.0 98:15.0 99:816.0 100:110.0 101:2762.0 102:21122.0 103:20966.0 104:2634.0 105:1408.0 106:64.0 107:560.0 108:290.0 109:71.0 110:395.0 111:105.0 113:1032.0 114:253.0 115:1508.0 116:877.0 117:33848.0 118:3267.0 119:2907.0 120:140.0 121:96.0 122:8.0 124:18.0 125:13.0 127:531.0 128:50.0 129:6995.0 130:17816.0 131:9728.0 132:2127.0 133:13693.0 134:2261.0 135:1252.0 136:37.0 137:70.0 141:279.0 143:5323.0 144:512.0 145:511.0 146:508.0 147:89541.0 148:14484.0 149:8621.0 150:1069.0 151:554.0 152:43.0 153:93.0 154:4.0 155:7.0 157:903.0 159:246.0 161:501.0 162:71.0 163:1006.0 164:236.0 165:241.0 166:13.0 167:3.0 168:40.0 169:26.0 170:89.0 172:176.0 173:230.0 175:799.0 176:118.0 177:3522.0 178:628.0 179:286.0 180:26.0 181:74.0 185:128.0 186:51.0 187:91.0 188:52.0 189:4147.0 190:923.0 191:1643.0 192:325.0 193:329.0 194:77.0 195:56.0 199:88.0 200:80.0 201:125.0 202:1.0 203:1318.0 204:2518.0 205:17229.0 206:3365.0 207:2844.0 208:477.0 209:217.0 210:57.0 211:49.0 212:26.0 213:1.0 215:166.0 216:68.0 217:14540.0 218:2990.0 219:1780.0 220:18784.0 221:7856.0 222:2654.0 223:859.0 224:149.0 225:56.0 226:73.0 229:1.0 230:18.0 231:282.0 232:47.0 233:93.0 234:31.0 235:42.0 237:190.0 238:29.0 239:10.0 243:2.0 244:29.0 245:1906.0 246:476.0 247:394.0 248:48.0 249:40.0 251:6.0 252:11.0 253:11.0 255:6.0 257:1.0 262:17.0 263:57.0 265:42.0 267:123.0 268:27.0 270:12.0 276:37.0 277:610.0 278:168.0 279:84.0 281:28.0 283:114.0 290:42.0 291:2248.0 292:22023.0 293:6532.0 294:3129.0 295:766.0 296:201.0 297:48.0 300:12.0 305:306.0 306:53.0 307:114.0 309:3.0 312:27.0 313:2.0 319:1701.0 320:478.0 321:327.0 322:69.0 323:68.0 325:132.0 328:1.0 334:26.0 339:20.0 341:97.0 342:22.0 343:12.0 347:2.0 349:1.0 351:1.0 354:22.0 355:72.0 356:1.0 361:7.0 364:30.0 370:1.0 371:73.0 372:66.0 373:46.0 379:358.0 380:187.0 381:71.0 382:9.0 390:2.0 400:4.0 408:17.0 409:469.0 410:241.0 411:68.0 412:15.0 418:19.0 419:1.0 427:17.0 431:24.0 448:47.0 450:22.0 467:17.0 468:1.0 472:23.0 475:13.0 480:2.0 492:6.0 151152 C00639 JPIJQSOTBSSVTP-GBXIJSLDSA-N lactic acid 217657 191 80 85:8684.0 86:6573.0 87:72227.0 88:111565.0 89:22391.0 90:1554.0 91:2622.0 92:778.0 93:502.0 94:4760.0 95:1164.0 96:739.0 97:892.0 98:246.0 99:4891.0 100:2372.0 101:61750.0 102:48891.0 103:46949.0 104:6822.0 105:17397.0 106:1817.0 107:2274.0 108:297.0 109:91.0 111:450.0 113:4576.0 114:1039.0 115:35415.0 116:15880.0 117:1091636.0 118:122979.0 119:56962.0 120:3499.0 121:613.0 126:206.0 127:1515.0 128:232.0 129:21595.0 130:2560.0 131:73022.0 132:12571.0 133:150112.0 134:23790.0 135:12422.0 136:1035.0 137:319.0 141:59.0 143:703.0 144:379.0 145:1599.0 146:1603.0 147:1233845.0 148:206049.0 149:109315.0 150:10259.0 151:1388.0 159:535.0 161:458.0 162:131.0 163:508.0 164:179.0 167:62.0 170:79.0 171:131.0 172:124.0 173:211.0 175:8086.0 176:1623.0 177:440.0 180:153.0 181:108.0 182:125.0 183:84.0 184:1130.0 185:407.0 186:223.0 187:68.0 188:179.0 189:308.0 190:122494.0 191:195244.0 192:43519.0 193:16179.0 194:1913.0 195:299.0 196:58.0 203:6144.0 204:1185.0 205:467.0 206:152.0 207:160.0 208:134.0 209:142.0 211:171.0 212:129.0 214:35.0 217:659.0 218:304.0 219:43925.0 220:8054.0 221:3693.0 222:384.0 223:113.0 227:50.0 231:26.0 233:188.0 239:54.0 240:82.0 241:90.0 243:54.0 245:37.0 246:66.0 247:151.0 248:86.0 251:57.0 252:72.0 255:78.0 258:43.0 259:64.0 260:10.0 261:69.0 263:74.0 265:105.0 266:36.0 267:120.0 268:79.0 269:53.0 270:54.0 272:51.0 274:55.0 276:12.0 278:89.0 280:107.0 281:146.0 282:99.0 283:61.0 284:76.0 285:69.0 287:47.0 290:58.0 291:70.0 292:65.0 293:81.0 295:71.0 299:107.0 300:77.0 305:70.0 307:98.0 309:67.0 312:50.0 313:86.0 314:73.0 315:86.0 317:80.0 318:45.0 319:86.0 321:31.0 322:58.0 323:91.0 324:88.0 325:90.0 326:67.0 327:87.0 329:88.0 334:40.0 335:60.0 337:75.0 338:77.0 342:93.0 343:72.0 345:69.0 346:101.0 347:63.0 348:101.0 349:62.0 350:96.0 352:95.0 353:57.0 356:62.0 357:42.0 362:89.0 363:60.0 364:36.0 365:78.0 366:76.0 367:64.0 368:45.0 371:46.0 372:84.0 373:71.0 375:56.0 376:94.0 380:41.0 382:65.0 383:40.0 384:63.0 385:74.0 387:90.0 388:11.0 389:71.0 390:27.0 392:37.0 393:38.0 394:9.0 395:62.0 396:80.0 398:44.0 400:22.0 402:42.0 403:66.0 405:84.0 407:69.0 408:46.0 409:72.0 411:61.0 412:42.0 413:8.0 414:27.0 416:57.0 417:72.0 418:61.0 419:57.0 420:71.0 421:83.0 425:77.0 426:36.0 427:72.0 428:67.0 431:69.0 433:99.0 434:90.0 435:22.0 436:72.0 439:58.0 440:47.0 442:55.0 444:77.0 447:79.0 449:57.0 451:58.0 452:82.0 453:65.0 454:26.0 456:80.0 457:46.0 458:58.0 459:89.0 460:46.0 463:78.0 466:51.0 467:57.0 469:65.0 470:40.0 472:49.0 473:25.0 474:70.0 476:64.0 477:13.0 478:94.0 480:69.0 481:62.0 482:64.0 483:42.0 485:69.0 486:83.0 490:47.0 491:78.0 493:76.0 494:26.0 495:85.0 496:86.0 500:27.0 612 C01432 JVTAAEKCZFNVCJ-UHFFFAOYSA-N lactulose 929908 204 6432 85:15.0 86:83.0 89:320.0 93:71.0 96:35.0 99:179.0 100:35.0 101:517.0 103:2907.0 104:50.0 105:154.0 109:103.0 113:221.0 114:90.0 115:12.0 116:235.0 117:787.0 118:124.0 124:47.0 126:14.0 129:3378.0 130:406.0 131:445.0 133:426.0 134:88.0 136:23.0 137:31.0 139:22.0 141:191.0 143:655.0 144:48.0 145:261.0 147:4074.0 148:387.0 149:168.0 150:56.0 153:61.0 155:144.0 156:88.0 157:219.0 158:34.0 159:34.0 161:51.0 162:42.0 163:276.0 164:10.0 165:73.0 167:70.0 168:35.0 169:1317.0 170:103.0 172:99.0 173:19.0 174:4.0 175:63.0 177:85.0 178:72.0 180:242.0 181:449.0 182:138.0 183:138.0 184:24.0 185:31.0 188:41.0 189:798.0 190:172.0 191:2818.0 192:581.0 193:307.0 194:116.0 195:51.0 196:57.0 197:76.0 199:53.0 203:114.0 204:10246.0 205:2139.0 206:990.0 207:267.0 208:215.0 209:272.0 211:77.0 212:32.0 215:60.0 217:2347.0 218:573.0 219:261.0 220:25.0 222:119.0 224:11.0 227:117.0 229:80.0 230:98.0 231:56.0 232:155.0 233:196.0 234:30.0 237:54.0 240:77.0 241:39.0 242:20.0 243:592.0 244:179.0 245:245.0 246:115.0 247:60.0 248:25.0 249:41.0 251:133.0 253:15.0 254:96.0 255:12.0 256:35.0 257:199.0 258:37.0 259:148.0 260:6.0 261:14.0 263:51.0 265:29.0 266:10.0 267:26.0 269:21.0 270:65.0 271:369.0 272:65.0 273:60.0 275:19.0 279:6.0 280:3.0 281:362.0 283:113.0 285:227.0 286:72.0 287:23.0 290:20.0 291:107.0 292:107.0 293:31.0 301:15.0 303:63.0 304:39.0 305:220.0 306:101.0 307:67.0 314:23.0 315:29.0 317:72.0 318:16.0 319:64.0 320:55.0 323:44.0 324:11.0 325:119.0 326:9.0 327:44.0 328:24.0 329:19.0 331:53.0 333:75.0 334:5.0 335:9.0 336:24.0 338:1.0 339:20.0 341:213.0 342:117.0 345:43.0 346:20.0 347:51.0 351:1.0 355:76.0 356:5.0 357:48.0 359:39.0 360:25.0 361:1224.0 362:513.0 363:244.0 368:3.0 373:1.0 375:134.0 376:48.0 385:98.0 387:6.0 388:33.0 403:11.0 407:36.0 409:27.0 416:40.0 418:1.0 422:10.0 425:24.0 429:39.0 431:59.0 433:25.0 451:46.0 461:27.0 462:5.0 475:36.0 476:8.0 477:7.0 491:25.0 11333 C07064 JCQLYHFGKNRPGE-FCVZTGTOSA-N lauric acid 547906 117 49 85:168.0 86:141.0 87:101.0 89:291.0 93:60.0 95:377.0 96:145.0 97:251.0 98:244.0 101:191.0 104:48.0 105:176.0 109:155.0 111:88.0 115:37.0 116:428.0 117:7512.0 118:665.0 119:226.0 120:42.0 122:42.0 129:2879.0 130:369.0 131:1222.0 132:1823.0 133:146.0 134:55.0 139:64.0 143:180.0 145:762.0 146:42.0 147:217.0 153:16.0 154:30.0 157:84.0 160:63.0 169:49.0 171:95.0 176:32.0 179:30.0 185:98.0 186:22.0 187:100.0 201:77.0 202:43.0 215:71.0 232:37.0 233:29.0 245:67.0 249:19.0 253:12.0 256:32.0 257:1156.0 258:137.0 269:48.0 272:35.0 273:24.0 286:16.0 350:23.0 389:23.0 393:27.0 412:26.0 417:29.0 426:21.0 436:21.0 442:29.0 444:44.0 451:21.0 457:30.0 459:32.0 461:33.0 464:14.0 473:19.0 490:25.0 495:40.0 496:35.0 3893 C02679 POULHZVOKOAJMA-UHFFFAOYSA-N leucine 346101 158 9 85:4635.0 86:3771.0 87:1723.0 88:653.0 90:216.0 92:322.0 93:257.0 94:240.0 95:264.0 96:604.0 97:648.0 98:1293.0 99:2270.0 100:16154.0 101:2483.0 102:35025.0 103:8176.0 104:1484.0 106:132.0 109:214.0 110:350.0 111:258.0 112:641.0 113:670.0 114:595.0 115:4531.0 116:6283.0 117:2966.0 118:912.0 119:1252.0 120:148.0 124:228.0 125:94.0 126:557.0 127:719.0 128:4500.0 129:1122.0 130:7269.0 131:3307.0 132:3858.0 133:8250.0 134:1465.0 139:205.0 140:207.0 141:204.0 142:2233.0 143:739.0 144:628.0 146:500.0 147:19925.0 148:3039.0 149:1461.0 150:198.0 152:177.0 154:128.0 155:156.0 156:568.0 157:454.0 158:128685.0 159:18878.0 160:5537.0 161:467.0 162:74.0 163:315.0 164:78.0 168:75.0 170:1304.0 171:515.0 172:251.0 173:82.0 176:138.0 177:330.0 184:188.0 185:148.0 186:118.0 187:72.0 188:173.0 190:149.0 197:102.0 199:82.0 202:116.0 203:367.0 204:304.0 206:71.0 216:90.0 217:100.0 218:3363.0 219:813.0 220:247.0 221:173.0 223:118.0 230:71.0 231:209.0 232:3942.0 233:1005.0 234:449.0 235:67.0 236:49.0 237:92.0 238:64.0 240:62.0 243:59.0 246:63.0 250:69.0 251:80.0 252:48.0 253:98.0 256:57.0 260:889.0 261:215.0 264:54.0 268:31.0 271:72.0 275:34.0 285:193.0 286:82.0 293:57.0 294:20.0 298:244.0 306:67.0 307:80.0 312:51.0 319:35.0 321:35.0 323:17.0 324:39.0 330:25.0 334:33.0 335:29.0 339:41.0 341:37.0 344:35.0 349:25.0 352:35.0 355:31.0 358:63.0 359:170.0 361:35.0 365:15.0 368:34.0 369:21.0 371:33.0 373:318.0 374:179.0 375:113.0 377:50.0 379:32.0 380:30.0 381:38.0 382:24.0 383:31.0 384:27.0 385:34.0 386:21.0 387:39.0 388:35.0 391:20.0 392:36.0 393:27.0 394:41.0 396:30.0 397:64.0 398:28.0 399:55.0 400:50.0 402:23.0 403:43.0 405:30.0 407:21.0 408:43.0 409:34.0 410:49.0 412:43.0 414:28.0 416:33.0 418:23.0 421:21.0 422:44.0 423:18.0 425:24.0 429:49.0 430:32.0 431:18.0 432:65.0 434:43.0 435:37.0 438:45.0 441:33.0 442:16.0 443:33.0 444:36.0 445:37.0 447:68.0 449:40.0 452:39.0 454:20.0 456:14.0 457:32.0 458:25.0 462:31.0 463:32.0 465:35.0 466:41.0 467:30.0 469:24.0 470:43.0 474:38.0 478:22.0 480:12.0 482:30.0 484:46.0 485:34.0 487:19.0 488:43.0 489:47.0 490:32.0 492:30.0 494:37.0 496:21.0 500:21.0 6106 C00123 ROHFNLRQFUQHCH-YFKPBYRVSA-N levoglucosan 569637 204 3169 85:775.0 87:165.0 88:163.0 89:177.0 90:42.0 91:21.0 92:2.0 95:13.0 97:132.0 98:53.0 99:731.0 100:180.0 101:2830.0 102:212.0 103:5456.0 104:270.0 105:366.0 109:317.0 111:424.0 112:33.0 113:818.0 114:131.0 115:724.0 116:1575.0 117:3643.0 118:337.0 119:568.0 120:38.0 125:69.0 126:44.0 127:263.0 129:5991.0 130:703.0 131:1830.0 132:221.0 133:3867.0 134:297.0 135:293.0 136:48.0 139:2.0 140:20.0 141:67.0 142:707.0 143:2053.0 144:218.0 145:219.0 147:6558.0 148:1314.0 149:885.0 150:45.0 151:30.0 152:134.0 153:72.0 155:1046.0 156:182.0 157:445.0 158:17.0 159:278.0 160:29.0 161:875.0 162:43.0 163:220.0 167:4.0 169:385.0 170:170.0 171:723.0 172:115.0 173:207.0 174:103.0 175:87.0 177:350.0 178:62.0 179:1.0 183:160.0 184:145.0 185:57.0 187:32.0 189:3977.0 190:805.0 191:2782.0 192:423.0 193:60.0 197:9.0 199:273.0 200:41.0 201:12.0 203:130.0 204:14366.0 205:2838.0 206:1173.0 215:94.0 216:36.0 217:10683.0 218:2168.0 219:865.0 220:238.0 229:39.0 230:12.0 231:181.0 232:38.0 233:36.0 242:41.0 243:548.0 244:83.0 245:150.0 246:42.0 260:134.0 261:58.0 262:3.0 273:79.0 317:106.0 318:9.0 332:69.0 333:1176.0 334:345.0 335:138.0 2724705 TWNIBLMWSKIRAT-VFUOTHLCSA-N linoleic acid 777414 150 165 85:1534.0 86:470.0 87:386.0 88:244.0 89:1256.0 90:176.0 91:6885.0 92:1525.0 93:8654.0 94:6153.0 95:14372.0 96:7918.0 97:3896.0 98:518.0 99:829.0 100:115.0 101:441.0 102:166.0 103:421.0 104:436.0 105:2615.0 106:995.0 107:4482.0 108:3591.0 109:5935.0 110:3865.0 111:1556.0 112:178.0 113:194.0 115:385.0 116:1903.0 117:9875.0 118:1041.0 119:1844.0 120:836.0 121:4850.0 122:2280.0 123:2389.0 124:1664.0 125:673.0 126:42.0 127:232.0 128:199.0 129:13385.0 130:1387.0 131:4194.0 132:1042.0 133:1290.0 134:413.0 135:4167.0 136:2766.0 137:1121.0 138:862.0 139:465.0 140:86.0 141:177.0 142:150.0 143:1084.0 144:165.0 145:1654.0 146:352.0 147:623.0 148:351.0 149:2323.0 150:3479.0 151:868.0 152:405.0 153:252.0 155:283.0 156:152.0 157:540.0 158:129.0 159:621.0 160:135.0 161:262.0 162:59.0 163:1049.0 164:1507.0 165:445.0 166:242.0 167:200.0 168:67.0 169:258.0 170:152.0 171:422.0 172:159.0 173:692.0 174:134.0 175:42.0 176:40.0 177:531.0 178:1897.0 179:358.0 180:74.0 181:164.0 183:292.0 184:118.0 185:304.0 186:110.0 187:539.0 188:97.0 189:23.0 190:39.0 191:266.0 192:184.0 193:88.0 195:45.0 196:38.0 197:91.0 198:69.0 199:336.0 201:311.0 202:78.0 203:20.0 205:146.0 206:99.0 207:54.0 208:60.0 209:75.0 211:64.0 213:134.0 214:34.0 215:218.0 216:58.0 218:48.0 219:22.0 220:632.0 221:168.0 224:25.0 225:53.0 226:39.0 227:123.0 228:25.0 229:121.0 230:15.0 233:58.0 234:246.0 235:67.0 239:71.0 241:83.0 242:26.0 243:69.0 244:45.0 245:41.0 246:28.0 253:62.0 254:43.0 255:28.0 257:28.0 260:16.0 261:77.0 262:1657.0 263:366.0 270:13.0 271:26.0 274:35.0 282:34.0 283:24.0 289:15.0 290:62.0 312:28.0 319:22.0 336:90.0 337:1947.0 338:619.0 352:40.0 353:20.0 354:22.0 363:15.0 364:30.0 373:14.0 378:18.0 382:21.0 389:13.0 395:24.0 398:12.0 406:19.0 412:19.0 421:15.0 426:17.0 429:23.0 430:20.0 432:13.0 439:21.0 440:17.0 442:16.0 448:30.0 450:22.0 466:20.0 471:18.0 472:28.0 477:16.0 482:14.0 496:14.0 5280450 C01595 OYHQOLUKZRVURQ-HZJYTTRNSA-N lysine 663483 156 12 85:2755.0 86:29130.0 87:3786.0 88:12077.0 89:1291.0 90:709.0 92:136.0 93:103.0 94:668.0 95:313.0 96:506.0 97:609.0 98:2819.0 99:1955.0 100:31497.0 101:4429.0 102:7671.0 103:3645.0 104:565.0 105:379.0 106:83.0 107:97.0 108:128.0 109:134.0 110:753.0 111:416.0 112:6522.0 113:2018.0 114:7116.0 115:10574.0 116:3465.0 117:4929.0 118:1028.0 119:900.0 120:191.0 121:127.0 123:145.0 124:606.0 125:212.0 126:2585.0 127:890.0 128:26290.0 129:4466.0 130:10847.0 131:6738.0 132:4508.0 133:6149.0 134:1147.0 135:446.0 136:164.0 137:87.0 138:490.0 139:364.0 140:4779.0 141:959.0 142:2987.0 143:733.0 144:945.0 145:366.0 146:4631.0 147:19359.0 148:3405.0 149:2181.0 150:370.0 151:803.0 152:303.0 153:342.0 154:12756.0 155:4130.0 156:76791.0 157:11196.0 158:4511.0 159:694.0 160:1657.0 161:389.0 162:279.0 163:194.0 164:207.0 165:79.0 166:971.0 167:543.0 168:665.0 169:235.0 170:669.0 171:213.0 172:2443.0 173:538.0 174:56553.0 175:9869.0 176:4416.0 177:481.0 178:80.0 179:20.0 180:41.0 181:86.0 182:316.0 183:184.0 184:486.0 185:201.0 186:1848.0 187:494.0 188:654.0 189:497.0 190:228.0 191:1071.0 192:171.0 193:95.0 196:57.0 198:177.0 199:144.0 200:4730.0 201:916.0 202:1665.0 203:494.0 204:290.0 205:118.0 206:87.0 207:45.0 212:365.0 213:404.0 214:1612.0 215:693.0 216:761.0 217:481.0 218:2436.0 219:842.0 220:589.0 221:357.0 222:91.0 223:85.0 224:57.0 225:87.0 226:147.0 227:253.0 228:3361.0 229:965.0 230:9677.0 231:2065.0 232:926.0 233:166.0 234:84.0 235:45.0 236:25.0 237:33.0 238:339.0 239:231.0 240:411.0 241:153.0 242:132.0 243:169.0 244:261.0 245:108.0 246:149.0 247:62.0 248:108.0 249:44.0 250:50.0 252:44.0 253:45.0 254:1013.0 255:485.0 256:307.0 257:183.0 258:311.0 259:140.0 260:184.0 261:68.0 262:81.0 266:91.0 267:49.0 269:68.0 271:69.0 272:363.0 273:584.0 274:308.0 275:95.0 276:49.0 285:15.0 286:23.0 288:52.0 289:58.0 291:32.0 292:18.0 295:17.0 299:46.0 300:27.0 301:76.0 302:142.0 303:70.0 304:99.0 305:35.0 314:22.0 315:52.0 316:163.0 317:9077.0 318:3043.0 319:1317.0 320:285.0 321:73.0 322:19.0 326:18.0 327:34.0 328:63.0 329:762.0 330:344.0 331:155.0 332:56.0 334:20.0 335:20.0 337:28.0 338:20.0 343:19.0 346:16.0 347:42.0 349:20.0 351:18.0 352:15.0 353:17.0 354:22.0 356:91.0 358:26.0 361:25.0 362:33.0 363:32.0 365:20.0 366:23.0 367:29.0 368:14.0 369:34.0 371:31.0 372:23.0 373:22.0 374:31.0 376:27.0 377:24.0 382:23.0 384:22.0 385:22.0 391:133.0 392:93.0 393:29.0 395:17.0 397:25.0 398:16.0 401:21.0 406:23.0 408:14.0 409:19.0 416:16.0 417:14.0 418:40.0 419:156.0 420:97.0 422:18.0 423:30.0 424:15.0 425:15.0 427:23.0 432:30.0 433:63.0 434:524.0 435:309.0 436:172.0 437:60.0 438:30.0 441:28.0 443:12.0 446:23.0 447:26.0 449:14.0 450:20.0 451:22.0 452:31.0 455:19.0 457:30.0 458:22.0 459:18.0 461:20.0 463:15.0 464:21.0 465:13.0 467:39.0 468:12.0 469:30.0 473:16.0 476:20.0 482:14.0 484:28.0 485:18.0 491:18.0 493:21.0 494:13.0 5962 C00047 KDXKERNSBIXSRK-YFKPBYRVSA-N lyxitol 573587 217 233 85:649.0 86:59.0 87:142.0 88:75.0 89:607.0 95:25.0 97:25.0 99:247.0 100:57.0 101:550.0 102:92.0 103:6136.0 104:480.0 105:198.0 106:44.0 111:98.0 112:73.0 113:193.0 114:48.0 115:140.0 116:225.0 117:3144.0 118:289.0 119:258.0 120:15.0 127:102.0 129:2235.0 130:260.0 131:777.0 133:1341.0 134:87.0 135:42.0 141:89.0 143:195.0 144:16.0 145:61.0 147:6082.0 148:964.0 149:538.0 150:39.0 151:43.0 157:231.0 158:21.0 160:137.0 177:54.0 189:540.0 190:85.0 191:309.0 203:174.0 204:488.0 205:1376.0 206:216.0 207:96.0 217:3703.0 218:809.0 219:291.0 220:32.0 221:109.0 225:17.0 226:17.0 231:27.0 233:18.0 243:85.0 244:50.0 258:24.0 261:22.0 265:13.0 267:18.0 277:132.0 278:58.0 279:41.0 280:13.0 287:16.0 289:17.0 306:27.0 307:408.0 308:138.0 309:59.0 319:290.0 320:103.0 321:74.0 358:14.0 372:24.0 439255 C00532 HEBKCHPVOIAQTA-IMJSIDKUSA-N malic acid 463180 233 1391 85:66.0 87:316.0 88:106.0 89:148.0 90:42.0 95:37.0 99:129.0 101:4462.0 102:488.0 103:641.0 104:93.0 105:294.0 115:533.0 116:432.0 117:2305.0 118:259.0 119:501.0 120:70.0 121:62.0 124:21.0 129:385.0 131:1945.0 132:129.0 133:6850.0 134:1075.0 135:667.0 136:51.0 137:33.0 139:20.0 142:41.0 143:745.0 144:107.0 145:145.0 147:21089.0 148:2969.0 149:2528.0 150:99.0 151:286.0 153:24.0 158:12.0 159:29.0 163:56.0 171:746.0 172:65.0 173:152.0 174:39.0 175:1710.0 176:253.0 177:569.0 178:101.0 185:29.0 189:1905.0 190:1476.0 191:1353.0 192:105.0 193:115.0 203:199.0 204:80.0 205:117.0 206:14.0 207:77.0 217:657.0 219:91.0 220:35.0 221:361.0 222:30.0 226:29.0 233:2954.0 234:575.0 235:253.0 236:55.0 245:1680.0 246:276.0 247:169.0 251:18.0 259:16.0 260:68.0 263:317.0 264:135.0 265:542.0 266:32.0 267:81.0 268:33.0 274:13.0 286:17.0 291:28.0 305:75.0 306:146.0 307:460.0 308:93.0 309:61.0 312:12.0 319:144.0 320:48.0 321:21.0 324:26.0 335:201.0 336:131.0 337:48.0 342:19.0 344:33.0 348:21.0 352:19.0 353:20.0 355:17.0 366:24.0 368:29.0 369:15.0 371:25.0 377:16.0 380:20.0 395:9.0 411:23.0 413:12.0 415:19.0 416:19.0 423:31.0 427:13.0 443:17.0 447:16.0 454:16.0 455:15.0 456:33.0 464:16.0 466:14.0 473:12.0 474:15.0 499:28.0 525 C00711 BJEPYKJPYRNKOW-UHFFFAOYSA-N mannitol 663215 319 17883 85:280.0 86:2716.0 87:721.0 88:266.0 89:1849.0 91:31.0 95:7.0 97:242.0 98:55.0 99:127.0 100:1461.0 101:1171.0 102:291.0 103:12462.0 104:1201.0 105:191.0 107:139.0 110:19.0 111:65.0 113:144.0 117:8049.0 118:875.0 119:270.0 126:61.0 129:5251.0 130:900.0 131:1576.0 132:222.0 133:2932.0 134:10.0 135:38.0 139:22.0 141:117.0 143:628.0 144:294.0 145:408.0 147:17101.0 148:2774.0 149:1503.0 150:187.0 151:43.0 152:43.0 153:192.0 154:5147.0 155:1097.0 157:4179.0 158:580.0 159:448.0 160:49.0 161:201.0 162:51.0 163:434.0 164:180.0 165:135.0 166:80.0 167:88.0 168:75.0 169:121.0 170:54.0 172:68.0 173:123.0 174:5597.0 175:2184.0 176:976.0 177:203.0 179:153.0 180:68.0 181:4.0 182:41.0 183:465.0 184:81.0 185:31.0 187:41.0 189:1783.0 190:468.0 191:1527.0 192:202.0 193:165.0 195:45.0 201:123.0 203:206.0 204:843.0 205:8806.0 206:1511.0 207:564.0 208:21.0 210:9.0 215:71.0 217:7501.0 218:1752.0 219:787.0 220:66.0 221:363.0 222:84.0 226:39.0 227:6.0 229:1161.0 230:420.0 231:497.0 232:72.0 233:64.0 238:182.0 239:95.0 240:37.0 241:2.0 243:40.0 244:37.0 245:19.0 247:42.0 248:12.0 249:14.0 250:106.0 251:19.0 252:44.0 254:729.0 255:511.0 256:92.0 257:192.0 258:74.0 259:135.0 260:69.0 261:14.0 262:33.0 264:48.0 265:136.0 266:32.0 268:21.0 270:2.0 275:17.0 277:384.0 278:141.0 279:110.0 280:1.0 281:36.0 282:16.0 289:9.0 291:460.0 292:84.0 293:133.0 294:24.0 299:50.0 302:9.0 304:44.0 305:433.0 306:174.0 307:1250.0 308:411.0 309:163.0 313:57.0 318:20.0 319:6548.0 320:1903.0 321:937.0 322:86.0 323:124.0 324:2.0 325:34.0 328:50.0 330:62.0 331:263.0 332:31.0 333:11.0 339:101.0 341:60.0 345:312.0 346:14.0 347:14.0 353:20.0 354:9.0 356:103.0 357:18.0 358:8.0 368:4.0 370:17.0 374:4.0 378:14.0 385:12.0 387:14.0 391:11.0 408:12.0 409:4.0 416:3.0 419:40.0 420:54.0 421:92.0 422:48.0 432:13.0 433:8.0 440:2.0 455:13.0 461:18.0 466:7.0 489:24.0 492:3.0 6251 C00392 FBPFZTCFMRRESA-KVTDHHQDSA-N mannose 645856 205 70 85:142.0 89:1499.0 90:197.0 97:127.0 100:159.0 101:419.0 103:3780.0 104:287.0 105:648.0 112:23.0 113:305.0 114:520.0 115:388.0 116:86.0 117:2228.0 118:207.0 119:568.0 124:18.0 125:22.0 129:3108.0 131:511.0 133:1928.0 134:567.0 135:210.0 141:65.0 143:275.0 144:234.0 147:7354.0 150:205.0 152:14.0 157:1447.0 158:309.0 159:104.0 160:3213.0 161:172.0 162:117.0 163:130.0 164:22.0 167:7.0 169:89.0 170:14.0 173:88.0 175:60.0 177:42.0 182:15.0 184:29.0 186:52.0 187:26.0 189:515.0 190:188.0 191:219.0 192:43.0 196:14.0 201:144.0 202:39.0 203:32.0 205:3704.0 206:597.0 207:409.0 209:33.0 211:114.0 214:12.0 215:50.0 216:172.0 217:1691.0 218:443.0 219:113.0 220:43.0 221:176.0 222:41.0 223:24.0 226:16.0 228:22.0 229:373.0 230:9.0 232:50.0 234:78.0 235:30.0 241:19.0 242:23.0 244:89.0 248:25.0 254:20.0 257:21.0 259:30.0 260:22.0 262:50.0 271:51.0 291:138.0 292:49.0 305:37.0 306:15.0 307:39.0 318:47.0 319:1902.0 320:541.0 322:17.0 372:13.0 476:16.0 18950 C00159 WQZGKKKJIJFFOK-QTVWNMPRSA-N methionine 483560 176 45 86:209.0 87:157.0 88:89.0 92:28.0 96:49.0 98:179.0 100:943.0 101:113.0 102:175.0 103:199.0 104:109.0 105:441.0 107:31.0 114:409.0 115:107.0 117:136.0 118:21.0 122:14.0 128:6524.0 129:603.0 130:496.0 131:1184.0 132:354.0 134:118.0 144:59.0 145:49.0 146:97.0 147:486.0 148:243.0 149:200.0 151:51.0 159:53.0 160:202.0 161:47.0 162:43.0 163:30.0 164:16.0 172:30.0 174:90.0 175:14.0 176:5168.0 177:722.0 178:375.0 179:63.0 181:18.0 184:26.0 187:28.0 188:179.0 189:50.0 192:17.0 195:32.0 200:36.0 202:297.0 203:128.0 204:26.0 206:36.0 218:197.0 219:341.0 220:144.0 221:12.0 232:121.0 243:25.0 250:223.0 251:39.0 252:28.0 257:15.0 266:26.0 270:19.0 277:18.0 278:32.0 279:13.0 285:24.0 292:16.0 293:161.0 295:33.0 301:18.0 305:14.0 307:18.0 308:14.0 322:26.0 331:18.0 351:27.0 357:13.0 375:33.0 462:14.0 477:15.0 6137 C00073 FFEARJCKVFRZRR-BYPYZUCNSA-N methionine sulfoxide 605401 128 1689 85:190.0 86:166.0 87:115.0 88:218.0 89:228.0 90:246.0 91:507.0 93:268.0 95:100.0 96:21.0 97:18.0 98:97.0 99:117.0 100:2102.0 101:139.0 102:866.0 103:1736.0 104:167.0 107:262.0 109:20.0 112:159.0 113:5.0 114:774.0 115:220.0 116:152.0 117:80.0 118:107.0 119:358.0 120:67.0 121:90.0 123:130.0 124:16.0 125:4.0 128:17068.0 129:2443.0 130:1288.0 131:524.0 132:237.0 133:525.0 134:149.0 135:137.0 136:133.0 137:7.0 140:32.0 141:71.0 143:42.0 144:169.0 146:215.0 147:2779.0 148:370.0 149:166.0 156:10.0 158:92.0 159:61.0 160:626.0 161:158.0 162:118.0 163:66.0 164:30.0 165:116.0 167:71.0 171:65.0 172:305.0 173:141.0 174:3243.0 175:494.0 176:373.0 179:1.0 180:12.0 182:16.0 183:10.0 184:238.0 185:67.0 187:10.0 188:398.0 189:155.0 190:113.0 191:21.0 195:74.0 198:18.0 200:99.0 201:19.0 202:513.0 203:36.0 204:99.0 205:9.0 207:21.0 211:56.0 212:4.0 216:20.0 217:2.0 218:956.0 219:684.0 220:240.0 221:1.0 224:14.0 225:44.0 229:22.0 230:45.0 231:4.0 232:55.0 234:22.0 239:1.0 241:9.0 246:138.0 248:212.0 250:347.0 251:31.0 258:24.0 261:13.0 263:24.0 264:1449.0 265:318.0 266:204.0 267:68.0 271:40.0 276:132.0 278:270.0 279:96.0 283:15.0 291:24.0 295:19.0 298:8.0 299:1.0 300:18.0 301:36.0 314:17.0 315:56.0 316:12.0 317:2.0 323:6.0 328:36.0 329:4.0 336:3.0 346:13.0 352:63.0 358:35.0 363:3.0 366:3.0 367:18.0 372:6.0 376:11.0 381:84.0 392:12.0 410:42.0 414:9.0 416:28.0 419:7.0 434:18.0 438:4.0 444:10.0 459:1.0 468:9.0 471:19.0 477:18.0 479:18.0 485:52.0 487:19.0 158980 C02989 QEFRNWWLZKMPFJ-YGVKFDHGSA-N myo-inositol 730022 305 1741 85:113.0 86:491.0 87:31.0 88:19.0 89:298.0 90:43.0 95:6.0 99:170.0 100:411.0 101:320.0 102:164.0 103:3399.0 104:366.0 105:2.0 107:22.0 108:49.0 109:262.0 111:243.0 112:149.0 113:176.0 114:90.0 115:187.0 116:296.0 117:1042.0 118:228.0 119:212.0 121:1.0 123:6.0 124:38.0 125:22.0 126:73.0 127:67.0 128:163.0 129:4240.0 130:611.0 131:1566.0 132:262.0 133:3203.0 134:572.0 135:421.0 136:43.0 138:92.0 139:9.0 140:9.0 142:100.0 143:992.0 144:486.0 145:176.0 147:12285.0 148:1910.0 149:1382.0 150:114.0 151:150.0 152:3.0 153:80.0 154:28.0 155:134.0 157:450.0 158:183.0 159:71.0 161:161.0 162:19.0 165:22.0 168:8.0 169:204.0 170:123.0 171:159.0 172:11.0 173:59.0 174:708.0 175:214.0 177:312.0 178:31.0 179:9.0 181:23.0 182:233.0 183:125.0 184:165.0 185:64.0 189:488.0 190:276.0 191:5177.0 192:982.0 193:356.0 194:65.0 196:54.0 197:732.0 198:524.0 199:90.0 200:284.0 201:47.0 203:128.0 204:1900.0 205:544.0 206:210.0 207:117.0 208:190.0 209:44.0 210:51.0 211:40.0 212:15.0 214:11.0 215:101.0 216:5.0 217:8834.0 218:1837.0 219:969.0 220:74.0 221:785.0 222:165.0 223:125.0 224:40.0 226:190.0 227:115.0 228:140.0 229:48.0 230:117.0 231:157.0 232:21.0 233:1.0 236:4.0 239:56.0 240:36.0 241:98.0 242:8.0 243:275.0 244:82.0 245:10.0 246:20.0 254:17.0 255:20.0 256:6.0 257:11.0 264:22.0 265:1345.0 266:233.0 267:22.0 268:55.0 271:46.0 272:45.0 274:3.0 279:20.0 289:1.0 291:437.0 292:80.0 293:120.0 297:3.0 298:227.0 299:108.0 301:104.0 303:79.0 305:5040.0 306:1576.0 307:694.0 308:57.0 309:60.0 312:9.0 316:7.0 317:110.0 318:2317.0 319:848.0 320:390.0 321:73.0 322:29.0 324:10.0 327:4.0 330:51.0 331:6.0 332:17.0 343:14.0 353:16.0 354:55.0 360:1.0 367:360.0 368:76.0 369:43.0 371:3.0 373:39.0 374:49.0 379:15.0 382:80.0 385:33.0 393:92.0 394:22.0 395:3.0 403:4.0 404:4.0 405:15.0 412:14.0 418:12.0 420:32.0 422:3.0 432:284.0 433:196.0 434:130.0 437:1.0 442:52.0 443:101.0 445:21.0 446:5.0 448:2.0 455:30.0 456:22.0 458:46.0 464:5.0 478:1.0 483:6.0 892 C00137 CDAISMWEOUEBRE-UHFFFAOYSA-N myristic acid 634414 285 127 85:1672.0 86:922.0 87:259.0 88:617.0 89:2301.0 90:194.0 91:565.0 93:1089.0 94:262.0 95:2947.0 96:479.0 97:1977.0 98:1752.0 99:1650.0 100:382.0 101:1406.0 104:452.0 105:1305.0 106:321.0 107:394.0 108:204.0 109:725.0 110:354.0 111:699.0 112:710.0 116:3547.0 117:55137.0 118:5160.0 119:1775.0 120:155.0 121:314.0 122:68.0 123:74.0 124:132.0 125:204.0 128:186.0 129:23236.0 130:2963.0 131:10163.0 132:11889.0 133:3977.0 134:251.0 135:196.0 137:213.0 142:380.0 143:1660.0 144:258.0 145:6827.0 146:1002.0 154:132.0 157:1595.0 158:190.0 159:829.0 160:108.0 165:86.0 167:466.0 168:55.0 171:571.0 172:167.0 173:1219.0 174:373.0 182:85.0 184:132.0 185:1121.0 186:96.0 187:483.0 188:195.0 190:289.0 194:89.0 195:15.0 197:77.0 199:354.0 200:238.0 201:1314.0 202:210.0 210:76.0 213:352.0 214:117.0 215:254.0 216:112.0 222:61.0 225:68.0 226:54.0 227:76.0 228:80.0 229:237.0 230:251.0 236:18.0 238:15.0 239:50.0 240:46.0 241:393.0 242:363.0 243:137.0 244:281.0 246:56.0 250:55.0 251:52.0 253:35.0 255:197.0 256:135.0 257:304.0 258:149.0 265:135.0 266:9.0 267:40.0 268:20.0 270:86.0 271:172.0 273:243.0 274:51.0 281:39.0 285:4066.0 286:965.0 287:455.0 288:81.0 289:46.0 292:47.0 302:41.0 306:80.0 313:35.0 314:11.0 315:14.0 316:113.0 321:192.0 322:27.0 325:23.0 327:25.0 329:41.0 330:45.0 334:24.0 337:8.0 338:30.0 339:17.0 344:39.0 346:67.0 347:84.0 359:31.0 368:8.0 377:45.0 385:12.0 390:23.0 391:18.0 393:30.0 403:17.0 405:18.0 439:24.0 441:22.0 461:23.0 466:59.0 467:34.0 469:28.0 491:18.0 11005 C06424 TUNFSRHWOTWDNC-UHFFFAOYSA-N N-acetyl-5-hydroxytryptamine 846132 93 97624 85:10519.0 86:20828.0 87:7488.0 88:14628.0 89:14004.0 90:4268.0 91:2993.0 92:8338.0 93:71074.0 94:7515.0 95:32388.0 96:12555.0 97:39852.0 98:37899.0 99:9176.0 100:18163.0 101:21255.0 102:12878.0 103:293654.0 104:23716.0 105:15630.0 106:1498.0 107:2946.0 108:4051.0 109:3306.0 110:2814.0 111:18246.0 112:4491.0 113:2983.0 114:13366.0 115:8176.0 116:41924.0 117:72716.0 118:9300.0 119:6652.0 120:791.0 121:2503.0 122:746.0 123:2624.0 124:1662.0 125:3509.0 126:2280.0 127:3303.0 128:12215.0 129:13640.0 130:20557.0 131:11611.0 132:11366.0 133:22060.0 134:4022.0 135:3746.0 136:892.0 137:1844.0 138:890.0 139:2041.0 140:1377.0 141:1997.0 142:3744.0 143:3879.0 144:64004.0 145:9986.0 146:8899.0 147:76266.0 148:14099.0 149:14994.0 150:2075.0 151:2744.0 152:1624.0 153:2267.0 154:1388.0 155:2267.0 156:3985.0 157:3253.0 158:26054.0 159:5202.0 160:25190.0 161:3292.0 162:1904.0 163:1669.0 164:399.0 165:714.0 166:652.0 167:996.0 168:3788.0 169:2101.0 170:3916.0 171:3174.0 172:8170.0 173:4700.0 174:16266.0 175:2618.0 176:1246.0 177:3930.0 178:726.0 179:904.0 180:657.0 181:915.0 182:560.0 183:1135.0 184:1593.0 185:1883.0 186:14890.0 187:6354.0 188:9399.0 189:2468.0 190:1784.0 191:3379.0 192:857.0 193:1744.0 194:589.0 195:820.0 196:464.0 197:1246.0 198:1813.0 199:2854.0 200:2046.0 201:3846.0 202:2633.0 203:1355.0 204:2832.0 205:2385.0 206:736.0 207:2394.0 208:757.0 209:577.0 210:567.0 211:1951.0 212:1304.0 213:8419.0 214:9639.0 215:8847.0 216:9223.0 217:3570.0 218:3690.0 219:2489.0 220:1017.0 221:1540.0 222:414.0 223:526.0 224:256.0 225:1538.0 226:618.0 227:6549.0 228:1365.0 229:6024.0 230:1916.0 231:1162.0 232:57273.0 233:9637.0 234:5213.0 235:835.0 236:225.0 237:1981.0 238:444.0 239:1343.0 240:581.0 241:2118.0 242:980.0 243:4658.0 244:1632.0 245:2138.0 246:2077.0 247:978.0 248:3720.0 249:1047.0 250:506.0 251:588.0 252:292.0 253:597.0 254:375.0 255:1208.0 256:460.0 257:953.0 258:485.0 259:525.0 260:2039.0 261:1023.0 262:76084.0 263:18538.0 264:6789.0 265:1975.0 266:534.0 267:685.0 268:322.0 269:356.0 270:790.0 271:594.0 272:436.0 273:1028.0 274:2563.0 275:1194.0 276:22882.0 277:14491.0 278:7275.0 279:3031.0 280:1707.0 281:1240.0 282:1149.0 283:1201.0 284:475.0 285:1119.0 286:24815.0 287:6571.0 288:13219.0 289:8440.0 290:518305.0 291:103370.0 292:40356.0 293:7056.0 294:1829.0 295:637.0 296:603.0 297:230.0 298:590.0 299:1860.0 300:739.0 301:808.0 302:3398.0 303:20097.0 304:44898.0 305:11167.0 306:4251.0 307:1943.0 308:353.0 309:1826.0 310:238.0 311:216.0 312:132.0 313:311.0 314:309.0 315:1179.0 316:524.0 317:654.0 318:191.0 319:901.0 320:325.0 321:173.0 322:83.0 323:132.0 324:42.0 325:82.0 326:356.0 327:374.0 328:253.0 329:1810.0 330:903.0 331:4226.0 332:1678.0 333:673.0 334:312.0 335:82.0 336:141.0 337:140.0 338:113.0 339:171.0 340:75.0 341:492.0 342:510.0 343:2558.0 344:1688.0 345:4152.0 346:1103.0 347:698.0 348:273.0 349:138.0 350:304.0 351:172.0 352:119.0 353:78.0 354:138.0 355:2198.0 356:792.0 357:1812.0 358:790.0 359:4066.0 360:1443.0 361:332.0 362:397.0 363:122.0 364:209.0 365:23.0 366:38.0 367:71.0 368:64.0 369:30.0 370:25.0 371:344.0 372:126.0 373:188.0 374:129.0 375:320.0 376:48.0 377:93.0 378:216.0 381:92.0 383:91.0 384:7.0 385:63.0 386:41.0 387:62.0 388:15.0 389:22.0 391:12.0 394:6.0 399:105.0 401:66.0 404:67.0 405:104.0 413:8.0 414:40.0 415:156.0 416:55.0 417:106.0 419:108.0 420:114.0 429:20.0 430:42.0 431:84.0 432:115.0 433:37.0 434:182.0 441:7.0 442:17.0 443:117.0 444:75.0 445:532.0 446:127.0 447:699.0 448:70.0 449:1266.0 450:24.0 452:20.0 456:39.0 457:113.0 459:106.0 460:33.0 461:565.0 462:913.0 463:5213.0 464:1798.0 465:13.0 472:79.0 474:21.0 476:39.0 477:30.0 489:41.0 490:93.0 491:161.0 498:8.0 903 C00978 MVAWJSIDNICKHF-UHFFFAOYSA-N N-acetylmannosamine 735323 319 3244 85:1141.0 86:451.0 87:885.0 88:794.0 89:7966.0 90:778.0 91:624.0 93:87.0 94:49.0 95:261.0 96:255.0 97:763.0 98:285.0 99:645.0 100:1414.0 101:2282.0 102:588.0 103:22851.0 104:2059.0 105:1722.0 106:141.0 108:12.0 109:340.0 110:235.0 111:311.0 113:842.0 114:5548.0 115:953.0 116:1164.0 117:12085.0 118:1540.0 119:1530.0 120:118.0 123:92.0 125:29.0 126:101.0 127:736.0 128:479.0 129:16363.0 130:2769.0 131:3417.0 132:431.0 133:8669.0 134:1093.0 135:600.0 136:274.0 137:5.0 139:62.0 140:139.0 141:130.0 142:782.0 143:1998.0 144:409.0 145:352.0 147:34899.0 148:5155.0 149:3377.0 150:418.0 151:193.0 152:89.0 153:168.0 154:195.0 155:622.0 156:297.0 157:11501.0 158:1661.0 159:724.0 160:38.0 161:175.0 162:49.0 163:784.0 164:135.0 165:26.0 166:128.0 168:56.0 169:2443.0 170:701.0 171:279.0 172:1561.0 173:1892.0 174:529.0 175:589.0 176:16.0 177:281.0 178:121.0 183:206.0 185:187.0 186:211.0 187:130.0 188:158.0 189:2914.0 190:964.0 191:2818.0 192:435.0 193:117.0 198:101.0 199:157.0 201:952.0 202:442.0 203:577.0 204:3303.0 205:19104.0 206:3604.0 207:1792.0 208:237.0 213:83.0 214:273.0 215:234.0 216:677.0 217:12330.0 218:2551.0 219:1112.0 220:118.0 221:479.0 222:97.0 223:134.0 227:59.0 228:85.0 229:3168.0 230:1099.0 231:800.0 232:210.0 233:179.0 234:98.0 235:30.0 236:1.0 237:32.0 240:19.0 241:107.0 242:102.0 243:881.0 244:413.0 245:282.0 246:65.0 247:249.0 248:26.0 250:16.0 256:197.0 257:61.0 258:30.0 259:204.0 260:98.0 261:1.0 262:2213.0 263:821.0 264:233.0 265:114.0 266:28.0 268:43.0 269:62.0 271:483.0 272:140.0 273:27.0 274:28.0 275:34.0 277:510.0 278:100.0 279:35.0 286:16.0 288:110.0 289:79.0 291:733.0 292:149.0 293:92.0 299:4.0 300:14.0 302:81.0 304:20.0 305:851.0 306:228.0 307:374.0 308:114.0 310:21.0 311:97.0 312:28.0 313:22.0 316:54.0 317:102.0 318:260.0 319:15684.0 320:4677.0 321:2091.0 322:400.0 323:73.0 324:10.0 328:54.0 330:6.0 331:169.0 332:167.0 333:211.0 334:32.0 335:98.0 336:167.0 337:60.0 338:23.0 345:14.0 346:37.0 348:1.0 356:16.0 357:9.0 361:1273.0 362:393.0 363:171.0 364:33.0 365:39.0 372:15.0 374:45.0 376:258.0 377:65.0 402:57.0 448:33.0 461:20.0 466:12.0 478:24.0 483:13.0 439281 C00645 OVRNDRQMDRJTHS-ZTVVOAFPSA-N N-acetylornithine 697086 174 4931 85:53.0 86:1195.0 87:33.0 89:479.0 90:19.0 100:875.0 101:89.0 103:402.0 104:45.0 113:18.0 114:86.0 116:326.0 117:134.0 118:19.0 128:7.0 129:239.0 130:144.0 131:78.0 133:165.0 139:11.0 143:12.0 144:137.0 147:173.0 157:36.0 158:37.0 160:95.0 161:4.0 170:9.0 172:32.0 173:19.0 174:3568.0 175:705.0 176:279.0 177:32.0 184:26.0 185:34.0 186:25.0 188:359.0 189:117.0 190:45.0 192:7.0 195:3.0 201:10.0 217:659.0 218:187.0 219:36.0 231:4.0 232:87.0 233:48.0 262:69.0 263:9.0 264:12.0 265:1.0 280:41.0 290:279.0 291:25.0 293:96.0 295:7.0 347:2.0 415:4.0 418:7.0 464:18.0 439232 C00437 JRLGPAXAGHMNOL-LURJTMIESA-N naproxen 737107 185 21504 85:269.0 86:227.0 87:83.0 88:226.0 89:312.0 91:239.0 94:54.0 98:147.0 99:208.0 100:40.0 101:141.0 102:216.0 103:171.0 104:77.0 106:66.0 107:37.0 110:50.0 111:85.0 113:175.0 114:312.0 115:2844.0 116:329.0 117:657.0 120:37.0 121:41.0 122:41.0 124:43.0 126:406.0 127:502.0 128:400.0 129:546.0 130:173.0 131:296.0 133:214.0 134:119.0 137:70.0 138:78.0 139:814.0 140:358.0 141:3444.0 142:1168.0 143:252.0 144:180.0 145:166.0 146:63.0 147:743.0 148:112.0 150:96.0 151:351.0 152:916.0 153:1403.0 154:999.0 155:556.0 156:185.0 157:163.0 158:113.0 159:76.0 161:46.0 163:45.0 164:33.0 165:66.0 166:41.0 168:129.0 169:863.0 170:1372.0 171:439.0 172:130.0 173:68.0 175:40.0 181:67.0 182:65.0 183:186.0 184:925.0 185:6172.0 186:795.0 187:142.0 188:25.0 189:69.0 191:31.0 192:50.0 197:64.0 198:113.0 199:98.0 200:65.0 201:73.0 203:28.0 204:53.0 205:45.0 206:40.0 211:99.0 212:123.0 213:232.0 214:59.0 215:117.0 216:85.0 218:70.0 219:71.0 220:23.0 223:43.0 225:42.0 226:57.0 227:130.0 228:126.0 229:73.0 232:23.0 234:36.0 237:38.0 241:98.0 242:85.0 243:3424.0 244:942.0 245:292.0 246:80.0 247:59.0 249:36.0 250:41.0 255:53.0 260:32.0 261:33.0 265:49.0 267:49.0 273:41.0 274:58.0 275:30.0 283:44.0 286:58.0 287:513.0 288:243.0 289:97.0 290:29.0 291:68.0 300:44.0 301:105.0 302:1088.0 303:460.0 304:100.0 305:26.0 306:42.0 308:17.0 309:42.0 311:42.0 313:25.0 314:36.0 317:37.0 318:48.0 319:18.0 322:23.0 329:51.0 336:41.0 337:28.0 338:40.0 341:54.0 342:30.0 343:44.0 346:36.0 347:39.0 349:31.0 350:24.0 352:43.0 353:38.0 360:42.0 361:35.0 362:34.0 365:41.0 366:44.0 368:18.0 371:30.0 375:47.0 376:35.0 377:44.0 379:27.0 389:33.0 393:34.0 398:29.0 399:40.0 400:22.0 401:40.0 404:50.0 409:36.0 418:41.0 420:29.0 424:32.0 427:45.0 428:42.0 435:35.0 437:33.0 441:45.0 442:56.0 459:44.0 461:34.0 464:48.0 465:41.0 468:34.0 156391 C01517 CMWTZPSULFXXJA-VIFPVBQESA-N nicotinic acid 353934 180 4939 85:4579.0 86:223.0 88:8.0 90:142.0 98:8.0 99:693.0 100:10.0 101:9.0 105:21.0 106:2144.0 107:301.0 110:168.0 111:102.0 112:155.0 113:493.0 114:7.0 126:118.0 130:94.0 134:346.0 136:1703.0 137:192.0 138:3.0 140:51.0 155:100.0 161:16.0 169:48.0 180:2720.0 181:403.0 182:76.0 184:62.0 185:26.0 195:29.0 211:96.0 228:204.0 299:269.0 395:1.0 938 C00253 PVNIIMVLHYAWGP-UHFFFAOYSA-N oleic acid 779120 339 43 85:2268.0 86:703.0 87:608.0 88:472.0 89:1302.0 90:134.0 91:1987.0 92:342.0 93:2662.0 94:1268.0 95:7406.0 96:10672.0 97:6738.0 98:7712.0 99:1578.0 100:201.0 101:682.0 102:145.0 103:388.0 104:124.0 105:1450.0 106:261.0 107:1323.0 108:726.0 109:3302.0 110:3665.0 111:2689.0 112:1153.0 113:264.0 114:114.0 115:259.0 116:3180.0 117:34280.0 118:3347.0 119:2670.0 120:259.0 121:1238.0 122:553.0 123:2546.0 124:1400.0 125:653.0 126:61.0 127:330.0 129:26514.0 130:2892.0 131:5601.0 132:4641.0 133:2024.0 134:898.0 135:644.0 136:168.0 137:1491.0 138:987.0 139:415.0 140:159.0 141:275.0 142:202.0 143:1451.0 144:206.0 145:8576.0 146:943.0 147:1511.0 148:170.0 149:213.0 151:827.0 152:1151.0 153:234.0 154:47.0 155:918.0 156:310.0 157:692.0 158:287.0 159:631.0 160:183.0 161:319.0 162:97.0 164:78.0 165:470.0 166:763.0 167:319.0 168:163.0 169:647.0 170:262.0 171:1081.0 172:337.0 173:452.0 174:126.0 175:145.0 176:79.0 177:52.0 179:76.0 180:898.0 181:303.0 182:58.0 183:783.0 184:144.0 185:1676.0 186:316.0 187:260.0 188:203.0 189:91.0 193:156.0 194:179.0 195:47.0 197:136.0 198:86.0 199:1920.0 200:406.0 201:419.0 207:221.0 208:138.0 209:65.0 210:58.0 211:118.0 212:33.0 213:348.0 214:33.0 215:70.0 216:51.0 220:148.0 221:285.0 222:992.0 223:267.0 224:53.0 225:109.0 226:28.0 227:283.0 228:72.0 234:37.0 235:184.0 236:165.0 237:75.0 238:17.0 239:44.0 240:37.0 241:360.0 242:97.0 243:19.0 246:56.0 247:42.0 249:36.0 250:32.0 253:76.0 255:153.0 257:96.0 264:771.0 265:203.0 266:33.0 267:29.0 268:18.0 269:43.0 271:84.0 272:125.0 278:27.0 279:26.0 281:20.0 282:44.0 286:49.0 287:26.0 290:25.0 295:87.0 296:44.0 298:52.0 311:77.0 313:36.0 315:30.0 316:19.0 320:13.0 323:37.0 324:21.0 325:60.0 330:38.0 331:31.0 333:6.0 336:31.0 338:215.0 339:3052.0 340:1051.0 341:266.0 344:32.0 346:23.0 348:27.0 352:25.0 353:38.0 354:197.0 355:27.0 356:35.0 357:41.0 365:26.0 372:26.0 373:25.0 375:28.0 376:18.0 378:42.0 379:24.0 380:7.0 383:21.0 388:14.0 392:16.0 396:34.0 397:29.0 399:46.0 400:33.0 403:43.0 405:40.0 406:37.0 411:35.0 429:21.0 430:14.0 433:27.0 453:15.0 454:31.0 455:28.0 456:57.0 457:22.0 459:37.0 460:23.0 465:13.0 469:14.0 484:16.0 493:20.0 496:41.0 497:26.0 499:18.0 500:20.0 445639 C00712 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ornithine 527113 142 1821 85:252.0 86:569.0 87:548.0 88:467.0 89:1118.0 90:393.0 94:104.0 95:111.0 96:181.0 97:341.0 98:542.0 99:225.0 100:4351.0 101:232.0 102:4646.0 103:662.0 104:345.0 105:178.0 106:63.0 107:181.0 108:4.0 109:6.0 110:358.0 111:16.0 112:222.0 113:200.0 114:874.0 115:3565.0 116:287.0 117:1730.0 118:380.0 119:233.0 124:193.0 125:16.0 126:683.0 128:2450.0 129:1396.0 130:1712.0 131:801.0 132:778.0 133:1042.0 134:241.0 136:87.0 139:109.0 140:164.0 141:423.0 142:23875.0 143:3872.0 144:2986.0 145:327.0 146:1013.0 147:4795.0 148:658.0 149:565.0 150:74.0 151:111.0 152:39.0 153:690.0 154:92.0 155:103.0 157:36.0 158:255.0 159:17.0 160:116.0 161:18.0 162:1782.0 163:711.0 164:109.0 167:167.0 168:251.0 169:425.0 170:315.0 171:757.0 172:710.0 173:6.0 174:259.0 175:50.0 176:158.0 178:12.0 184:112.0 185:65.0 186:386.0 187:48.0 188:162.0 189:147.0 190:67.0 192:82.0 200:226.0 201:110.0 202:170.0 203:174.0 204:1119.0 205:188.0 206:102.0 209:7.0 210:90.0 211:20.0 213:39.0 214:35.0 216:965.0 218:537.0 219:454.0 220:58.0 221:4.0 225:51.0 226:121.0 227:66.0 228:74.0 231:106.0 232:158.0 233:167.0 234:1.0 235:51.0 236:110.0 237:84.0 240:41.0 241:246.0 243:909.0 244:975.0 245:253.0 249:17.0 251:9.0 258:286.0 259:274.0 260:109.0 262:88.0 264:5.0 267:15.0 271:26.0 273:26.0 274:17.0 276:110.0 277:1.0 286:46.0 288:60.0 292:48.0 299:181.0 300:7.0 302:88.0 319:7.0 320:14.0 321:1.0 322:103.0 328:14.0 331:9.0 335:9.0 336:7.0 337:4.0 339:34.0 345:1.0 346:32.0 347:19.0 348:447.0 349:223.0 350:81.0 351:87.0 352:19.0 353:3.0 357:47.0 358:9.0 362:33.0 363:11.0 364:36.0 366:25.0 369:39.0 371:58.0 377:39.0 379:29.0 402:24.0 403:2.0 405:21.0 406:26.0 407:4.0 408:107.0 409:4.0 410:41.0 413:7.0 418:73.0 419:1.0 420:21.0 421:1.0 422:21.0 427:56.0 431:52.0 434:17.0 440:31.0 441:56.0 444:70.0 447:19.0 449:17.0 455:34.0 456:6.0 458:17.0 460:4.0 462:60.0 464:39.0 465:24.0 469:4.0 471:20.0 474:65.0 475:2.0 481:1.0 482:20.0 490:14.0 494:18.0 496:19.0 500:34.0 6262 C00077 AHLPHDHHMVZTML-BYPYZUCNSA-N oxalic acid 260513 190 4923 85:642.0 86:564.0 88:852.0 89:2725.0 90:394.0 91:354.0 92:72.0 93:452.0 95:374.0 99:782.0 100:169.0 101:3135.0 102:7162.0 103:10813.0 104:1629.0 105:3087.0 106:416.0 107:839.0 108:169.0 109:471.0 110:173.0 111:137.0 113:787.0 114:94.0 115:3681.0 116:1325.0 117:6042.0 118:1002.0 119:1067.0 120:91.0 121:33.0 122:65.0 123:314.0 124:97.0 125:300.0 129:68.0 130:184.0 131:11895.0 132:2017.0 133:14362.0 134:1936.0 135:1055.0 136:250.0 137:6022.0 138:535.0 139:6282.0 140:477.0 141:375.0 146:275.0 147:223008.0 148:34909.0 149:18131.0 150:1859.0 151:357.0 152:13.0 153:79.0 154:4.0 159:65.0 163:10.0 165:77.0 167:6803.0 168:578.0 169:6792.0 170:580.0 171:173.0 174:7.0 175:4902.0 176:927.0 177:389.0 178:20.0 180:11.0 181:1.0 184:160.0 185:18.0 190:9140.0 191:1763.0 192:814.0 193:63.0 195:15.0 199:5.0 209:920.0 210:86.0 211:929.0 212:66.0 219:4986.0 220:960.0 221:355.0 222:27.0 483:4.0 971 C00209 MUBZPKHOEPUJKR-UHFFFAOYSA-N oxoproline 485935 156 10 85:3305.0 86:3646.0 88:224.0 89:349.0 92:90.0 93:31.0 94:268.0 97:300.0 98:1005.0 99:1224.0 100:2213.0 101:88.0 102:773.0 103:769.0 104:198.0 105:507.0 106:72.0 108:279.0 109:95.0 110:674.0 111:220.0 112:3321.0 113:1081.0 114:1752.0 115:792.0 116:101.0 117:1281.0 118:207.0 119:332.0 122:383.0 123:65.0 124:48.0 126:536.0 127:49.0 128:356.0 129:115.0 130:114.0 131:2158.0 132:618.0 133:4526.0 134:754.0 135:255.0 137:24.0 138:84.0 139:101.0 141:560.0 142:564.0 144:150.0 145:44.0 147:25073.0 148:3867.0 149:1964.0 150:231.0 151:110.0 152:34.0 153:44.0 154:924.0 155:543.0 156:125259.0 157:16525.0 158:5271.0 159:295.0 161:60.0 168:216.0 170:226.0 172:75.0 173:47.0 174:264.0 179:19.0 184:105.0 186:103.0 187:45.0 190:138.0 191:44.0 193:24.0 198:10.0 200:33.0 201:26.0 202:22.0 203:17.0 208:35.0 213:44.0 214:995.0 215:198.0 216:25.0 223:14.0 224:15.0 225:28.0 227:32.0 228:286.0 229:106.0 230:4024.0 231:965.0 232:370.0 233:55.0 234:53.0 235:19.0 239:27.0 240:29.0 241:28.0 242:9.0 243:34.0 244:41.0 248:17.0 249:23.0 250:33.0 252:30.0 254:23.0 256:70.0 257:53.0 258:5230.0 259:951.0 260:512.0 261:125.0 262:25.0 266:32.0 268:21.0 270:17.0 273:170.0 274:55.0 275:38.0 276:17.0 279:40.0 280:23.0 281:27.0 284:8.0 286:17.0 287:13.0 292:13.0 312:27.0 318:27.0 330:8.0 351:24.0 366:15.0 369:20.0 373:33.0 374:31.0 375:28.0 376:17.0 378:14.0 381:13.0 384:20.0 387:16.0 388:20.0 392:21.0 396:15.0 412:13.0 419:20.0 422:26.0 426:29.0 428:23.0 432:27.0 433:22.0 437:22.0 439:22.0 441:13.0 445:22.0 447:13.0 449:23.0 452:14.0 453:14.0 454:19.0 455:26.0 459:17.0 461:21.0 462:19.0 463:33.0 464:26.0 467:24.0 468:18.0 469:26.0 475:23.0 486:26.0 492:20.0 493:22.0 7405 C01879 ODHCTXKNWHHXJC-VKHMYHEASA-N palmitic acid 713809 313 11 85:5547.0 86:2174.0 87:1945.0 88:1374.0 89:4967.0 90:773.0 91:1518.0 92:318.0 93:3798.0 94:511.0 95:10592.0 96:1486.0 97:8747.0 98:6953.0 99:4528.0 100:714.0 101:2700.0 102:872.0 103:543.0 105:5528.0 106:406.0 107:1555.0 108:180.0 109:2908.0 110:516.0 111:3724.0 112:1696.0 113:834.0 114:115.0 115:1629.0 116:11477.0 117:187825.0 118:18078.0 119:7322.0 120:225.0 121:1203.0 122:69.0 123:876.0 124:284.0 125:785.0 126:665.0 127:1046.0 128:874.0 129:85186.0 130:10537.0 131:29280.0 132:63732.0 133:12286.0 134:2792.0 135:1095.0 136:18.0 137:184.0 138:79.0 139:360.0 140:397.0 141:366.0 142:251.0 143:5894.0 144:548.0 145:34708.0 146:3903.0 147:1102.0 149:118.0 150:88.0 151:91.0 153:268.0 154:485.0 155:492.0 156:133.0 157:1550.0 158:290.0 159:2960.0 160:496.0 161:172.0 167:306.0 168:201.0 169:235.0 171:2833.0 172:309.0 173:923.0 174:523.0 175:123.0 177:125.0 180:41.0 181:281.0 182:321.0 183:116.0 184:72.0 185:3833.0 186:643.0 187:2450.0 188:684.0 189:189.0 190:75.0 191:117.0 192:33.0 195:534.0 196:154.0 197:77.0 198:60.0 199:878.0 200:221.0 201:5814.0 202:897.0 203:262.0 204:56.0 205:82.0 206:12.0 207:95.0 209:167.0 210:77.0 211:83.0 213:781.0 214:135.0 215:704.0 216:260.0 218:43.0 219:121.0 225:8.0 226:45.0 227:836.0 228:131.0 229:970.0 230:260.0 231:66.0 232:63.0 233:50.0 237:86.0 238:74.0 239:120.0 241:521.0 242:174.0 243:1204.0 244:298.0 245:119.0 255:146.0 256:61.0 257:536.0 258:194.0 269:1449.0 270:456.0 271:471.0 272:143.0 273:123.0 274:69.0 276:39.0 283:255.0 285:1333.0 286:374.0 287:77.0 291:38.0 298:25.0 299:202.0 300:49.0 301:74.0 304:53.0 311:65.0 312:749.0 313:22319.0 314:6366.0 315:1513.0 316:230.0 327:92.0 328:1505.0 329:376.0 330:125.0 332:25.0 353:30.0 358:23.0 375:50.0 382:31.0 388:56.0 398:45.0 399:36.0 400:24.0 408:48.0 420:45.0 421:25.0 425:20.0 442:30.0 458:35.0 459:30.0 461:31.0 466:39.0 474:39.0 493:42.0 985 C00249 IPCSVZSSVZVIGE-UHFFFAOYSA-N palmitoleic acid 704511 311 31379 85:95.0 86:95.0 89:132.0 91:227.0 92:75.0 93:348.0 94:171.0 95:893.0 96:1339.0 97:784.0 98:663.0 99:107.0 101:129.0 103:146.0 105:89.0 107:131.0 109:362.0 110:406.0 111:217.0 112:50.0 115:92.0 116:450.0 117:7088.0 118:479.0 119:360.0 120:51.0 121:116.0 122:41.0 123:218.0 124:151.0 126:42.0 129:2986.0 130:332.0 131:398.0 132:473.0 133:198.0 134:90.0 137:123.0 138:51.0 143:53.0 145:807.0 146:119.0 151:91.0 152:234.0 153:42.0 155:232.0 159:175.0 165:16.0 167:23.0 169:76.0 171:146.0 172:24.0 173:67.0 183:20.0 185:327.0 186:47.0 187:38.0 192:99.0 193:64.0 194:185.0 195:34.0 198:40.0 199:246.0 205:104.0 208:49.0 209:16.0 213:59.0 215:45.0 219:42.0 220:24.0 224:13.0 227:23.0 235:22.0 236:137.0 237:23.0 242:21.0 244:26.0 245:20.0 248:13.0 253:15.0 256:21.0 258:20.0 261:16.0 263:22.0 268:34.0 269:19.0 270:13.0 274:22.0 283:25.0 299:15.0 308:36.0 311:264.0 312:88.0 327:11.0 328:19.0 342:20.0 345:29.0 346:15.0 347:13.0 371:17.0 372:25.0 375:15.0 379:17.0 396:13.0 416:15.0 420:19.0 424:13.0 426:13.0 428:23.0 488:15.0 489:16.0 494:23.0 499:15.0 445638 C08362 SECPZKHBENQXJG-FPLPWBNLSA-N parabanic acid NIST 464991 100 4944 86:184.0 100:2598.0 101:191.0 102:43.0 107:53.0 110:113.0 132:10.0 180:10.0 184:81.0 185:1.0 215:53.0 216:3.0 243:231.0 258:5.0 312:3.0 349:7.0 360:7.0 402:7.0 409:10.0 429:9.0 433:1.0 447:3.0 480:21.0 483:7.0 496:10.0 67126 C00802 ZFLIKDUSUDBGCD-UHFFFAOYSA-N pelargonic acid 399229 117 50 85:95.0 86:236.0 88:109.0 89:242.0 90:68.0 94:18.0 95:61.0 96:43.0 98:137.0 99:208.0 101:214.0 102:71.0 105:367.0 116:364.0 117:7457.0 118:623.0 119:191.0 123:20.0 128:63.0 129:2753.0 130:235.0 131:2172.0 132:1576.0 133:343.0 143:171.0 144:20.0 145:577.0 146:129.0 149:75.0 150:22.0 157:39.0 159:78.0 171:92.0 172:28.0 187:106.0 201:79.0 215:2429.0 216:383.0 217:112.0 221:143.0 222:38.0 252:13.0 258:16.0 260:17.0 275:19.0 281:32.0 282:20.0 284:18.0 286:12.0 287:12.0 289:13.0 300:15.0 302:44.0 315:13.0 330:22.0 343:21.0 360:18.0 373:18.0 410:21.0 443:26.0 8158 C01601 FBUKVWPVBMHYJY-UHFFFAOYSA-N phenylalanine 537804 218 33 85:116.0 86:960.0 87:386.0 88:130.0 89:524.0 90:333.0 91:7394.0 92:957.0 93:245.0 95:80.0 97:48.0 98:130.0 99:52.0 100:9746.0 101:1177.0 102:805.0 103:1034.0 104:243.0 105:388.0 107:71.0 113:39.0 114:39.0 115:219.0 116:165.0 117:780.0 118:464.0 119:424.0 120:416.0 121:430.0 122:59.0 123:39.0 129:97.0 130:1679.0 131:1133.0 132:1341.0 133:1146.0 134:336.0 135:293.0 136:49.0 138:34.0 139:49.0 140:25.0 141:29.0 142:42.0 144:83.0 145:192.0 146:426.0 147:6295.0 148:898.0 149:575.0 150:95.0 151:46.0 152:15.0 153:27.0 154:22.0 156:27.0 158:130.0 159:184.0 160:581.0 161:110.0 162:249.0 163:322.0 164:97.0 165:70.0 166:20.0 170:26.0 172:26.0 173:36.0 174:206.0 175:105.0 176:336.0 177:374.0 178:83.0 179:42.0 180:31.0 182:17.0 183:47.0 185:37.0 187:18.0 188:20.0 189:27.0 190:164.0 191:107.0 192:10455.0 193:1749.0 194:397.0 195:62.0 196:35.0 198:13.0 202:81.0 203:240.0 204:317.0 205:90.0 206:61.0 210:28.0 211:37.0 215:22.0 216:32.0 218:13238.0 219:2354.0 220:1006.0 221:86.0 235:21.0 239:14.0 266:599.0 267:219.0 268:127.0 270:27.0 277:22.0 278:36.0 279:36.0 282:33.0 284:20.0 286:21.0 294:142.0 295:52.0 297:44.0 299:31.0 300:16.0 301:35.0 308:20.0 310:28.0 311:13.0 313:29.0 314:18.0 315:27.0 317:24.0 320:28.0 324:23.0 326:26.0 329:14.0 331:30.0 334:43.0 336:14.0 337:20.0 339:24.0 341:15.0 343:21.0 346:21.0 351:14.0 352:22.0 362:20.0 363:27.0 364:29.0 366:13.0 367:28.0 369:16.0 374:14.0 375:32.0 378:28.0 380:21.0 382:28.0 385:20.0 386:35.0 389:14.0 390:25.0 392:18.0 393:22.0 394:14.0 402:32.0 403:23.0 404:21.0 406:22.0 407:27.0 411:38.0 413:23.0 414:18.0 416:15.0 418:23.0 419:43.0 420:23.0 421:23.0 422:19.0 423:21.0 424:35.0 425:43.0 426:20.0 427:43.0 429:31.0 434:15.0 436:37.0 437:24.0 438:20.0 440:36.0 443:18.0 447:36.0 450:19.0 451:21.0 452:13.0 469:19.0 479:21.0 481:25.0 499:12.0 6140 C00079 COLNVLDHVKWLRT-QMMMGPOBSA-N phosphate 345365 314 4 85:2157.0 86:4845.0 87:5305.0 88:1544.0 89:6178.0 90:913.0 91:5486.0 92:639.0 93:1090.0 94:256.0 95:178.0 96:901.0 97:221.0 98:1216.0 99:626.0 100:3524.0 103:17906.0 104:4250.0 105:12326.0 106:1911.0 107:7514.0 108:751.0 109:2429.0 110:239.0 112:225.0 113:1044.0 114:607.0 115:23611.0 116:3246.0 117:2166.0 118:1082.0 119:15220.0 120:2183.0 121:11456.0 122:1330.0 123:5152.0 124:478.0 125:397.0 126:608.0 130:541.0 131:11922.0 132:2542.0 133:82619.0 134:12079.0 135:30184.0 136:3182.0 137:17801.0 138:1549.0 139:1516.0 140:106.0 141:38.0 143:303.0 144:110.0 145:852.0 146:352.0 147:11829.0 148:2149.0 149:2002.0 150:962.0 151:12734.0 152:1341.0 153:2065.0 154:229.0 155:225.0 157:186.0 161:725.0 162:345.0 163:2689.0 164:611.0 165:6169.0 166:1281.0 167:5995.0 168:802.0 169:702.0 170:270.0 171:601.0 172:427.0 173:309.0 174:8375.0 175:1438.0 176:1170.0 177:3097.0 178:1271.0 179:3751.0 180:1142.0 181:17093.0 182:2582.0 183:6047.0 184:1278.0 185:815.0 186:332.0 187:214.0 188:347.0 189:5568.0 190:1226.0 191:21424.0 192:4536.0 193:26195.0 194:4803.0 195:6376.0 196:1216.0 197:1848.0 198:512.0 199:299.0 200:318.0 201:67.0 202:241.0 203:104.0 206:258.0 207:22356.0 208:4669.0 209:3774.0 210:1226.0 211:53568.0 212:8122.0 213:3966.0 214:536.0 215:251.0 216:68.0 221:1996.0 222:436.0 223:582.0 224:176.0 225:12691.0 226:2134.0 227:3444.0 228:478.0 229:232.0 230:91.0 233:94.0 235:47.0 237:160.0 238:106.0 239:393.0 240:107.0 241:154.0 242:18.0 243:76.0 244:60.0 248:39.0 249:62.0 250:82.0 251:135.0 252:114.0 253:953.0 254:289.0 255:766.0 256:327.0 257:133.0 258:64.0 261:72.0 263:51.0 266:12.0 267:931.0 268:405.0 269:1724.0 270:392.0 271:338.0 272:124.0 273:86.0 274:51.0 275:104.0 279:10.0 281:20.0 282:213.0 283:13073.0 284:3709.0 285:2127.0 286:429.0 287:69.0 288:68.0 290:87.0 291:16.0 292:60.0 294:88.0 296:13.0 297:172.0 298:3530.0 299:194352.0 300:49418.0 301:26327.0 302:4432.0 303:1082.0 304:228.0 305:87.0 306:177.0 307:170.0 308:128.0 309:164.0 310:108.0 311:123.0 312:74.0 313:765.0 314:25498.0 315:6708.0 316:3215.0 317:575.0 318:83.0 323:28.0 338:46.0 341:66.0 343:26.0 350:26.0 354:47.0 358:95.0 360:89.0 361:46.0 363:33.0 364:27.0 372:92.0 374:78.0 375:97.0 377:18.0 380:30.0 382:39.0 386:28.0 387:35.0 392:36.0 394:38.0 398:32.0 414:36.0 416:26.0 418:25.0 421:47.0 423:39.0 426:18.0 444:39.0 447:43.0 449:37.0 451:28.0 455:23.0 457:16.0 461:39.0 469:37.0 472:26.0 477:6.0 483:38.0 487:24.0 489:50.0 491:50.0 492:51.0 493:66.0 497:45.0 499:49.0 500:21.0 1004 C00009 NBIIXXVUZAFLBC-UHFFFAOYSA-N pinitol 622466 260 16544 85:9395.0 86:1247.0 87:3795.0 88:1582.0 89:101591.0 90:8600.0 91:6349.0 92:451.0 93:526.0 94:227.0 95:1533.0 96:175.0 97:1364.0 98:1082.0 99:8159.0 100:1129.0 101:11924.0 102:3254.0 103:78294.0 104:7604.0 105:5939.0 106:408.0 107:576.0 108:301.0 109:3162.0 110:453.0 111:5748.0 112:942.0 113:3906.0 114:782.0 115:5105.0 116:17470.0 117:11099.0 118:1686.0 119:8789.0 120:980.0 121:694.0 122:26.0 123:511.0 124:135.0 125:1071.0 126:454.0 127:4572.0 128:1170.0 129:87537.0 130:9735.0 131:38797.0 132:5617.0 133:129920.0 134:16710.0 135:9102.0 136:754.0 137:526.0 138:109.0 139:962.0 140:301.0 141:1680.0 142:2349.0 143:23890.0 144:4151.0 145:7226.0 146:8952.0 147:230536.0 148:34787.0 149:22811.0 150:2500.0 151:1736.0 152:235.0 153:1575.0 154:559.0 155:3267.0 156:1784.0 157:9843.0 158:1369.0 159:64757.0 160:8439.0 161:6534.0 162:981.0 163:25547.0 164:4100.0 165:2318.0 166:430.0 167:453.0 168:204.0 169:2143.0 170:490.0 171:843.0 172:1922.0 173:2837.0 174:467.0 175:3970.0 176:558.0 177:17928.0 178:3079.0 179:1869.0 180:320.0 181:1348.0 182:408.0 183:979.0 184:133.0 185:3165.0 186:544.0 187:1067.0 188:287.0 189:8851.0 190:8045.0 191:79970.0 192:14144.0 193:6677.0 194:846.0 195:340.0 196:145.0 197:1057.0 198:232.0 199:489.0 200:155.0 201:1125.0 202:197.0 203:5077.0 204:26887.0 205:17549.0 206:4688.0 207:36882.0 208:6467.0 209:3213.0 210:448.0 211:363.0 212:111.0 213:889.0 214:233.0 215:2748.0 216:980.0 217:108708.0 218:22146.0 219:10422.0 220:2034.0 221:10727.0 222:2624.0 223:1505.0 224:277.0 225:169.0 226:76.0 227:489.0 228:334.0 229:836.0 230:4830.0 231:4664.0 232:1121.0 233:22289.0 234:4616.0 235:2668.0 236:379.0 237:510.0 238:92.0 239:941.0 240:177.0 241:344.0 242:307.0 243:5995.0 244:1469.0 245:4922.0 246:1840.0 247:32786.0 248:7184.0 249:3418.0 250:479.0 251:379.0 252:114.0 253:76.0 254:296.0 255:1836.0 256:432.0 257:941.0 258:151.0 259:1422.0 260:81723.0 261:20002.0 262:7817.0 263:1391.0 264:374.0 265:11689.0 266:3035.0 267:1667.0 268:277.0 269:329.0 270:345.0 271:1991.0 272:415.0 273:441.0 274:97.0 275:151.0 276:69.0 277:342.0 278:275.0 279:255.0 280:72.0 281:59.0 282:14.0 283:16.0 284:47.0 285:1856.0 286:517.0 287:628.0 288:154.0 289:138.0 290:82.0 291:3234.0 292:1178.0 293:2162.0 294:573.0 295:387.0 296:70.0 297:54.0 298:9.0 301:106.0 302:101.0 303:336.0 304:1033.0 305:27696.0 306:8655.0 307:4661.0 308:941.0 309:844.0 310:161.0 311:70.0 312:22.0 313:65.0 314:43.0 315:166.0 316:126.0 317:2104.0 318:40629.0 319:14413.0 320:6941.0 321:1662.0 322:461.0 323:117.0 324:37.0 325:25.0 326:13.0 327:201.0 328:174.0 329:341.0 330:175.0 331:872.0 332:440.0 333:318.0 334:358.0 335:2341.0 336:700.0 337:327.0 338:89.0 339:29.0 340:51.0 341:80.0 342:468.0 343:13857.0 344:5095.0 345:4184.0 346:1172.0 347:437.0 348:239.0 349:117.0 350:40.0 356:11.0 357:14.0 358:107.0 359:2547.0 360:988.0 361:921.0 362:218.0 363:111.0 366:37.0 367:2470.0 368:885.0 369:557.0 370:105.0 373:282.0 374:7800.0 375:4989.0 376:2076.0 377:600.0 378:193.0 379:78.0 380:19.0 382:23.0 385:6.0 389:8.0 390:7.0 391:52.0 392:87.0 393:352.0 394:162.0 395:89.0 400:8.0 403:3.0 404:54.0 405:44.0 406:104.0 407:31.0 412:4.0 416:8.0 417:754.0 418:369.0 419:586.0 420:247.0 421:85.0 422:18.0 431:250.0 432:4798.0 433:6249.0 434:3182.0 435:1368.0 436:340.0 437:147.0 438:21.0 448:322.0 449:5265.0 450:2659.0 451:1279.0 452:351.0 453:93.0 454:4.0 458:5.0 464:37.0 465:29.0 466:5.0 467:13.0 479:9.0 480:12.0 164619 C03844 DSCFFEYYQKSRSV-FEPQRWDDSA-N proline 364523 142 171970 85:1055.0 86:1908.0 87:916.0 88:634.0 95:165.0 96:356.0 97:345.0 99:1005.0 100:3118.0 101:1393.0 103:251.0 106:185.0 107:211.0 108:134.0 113:1037.0 114:294.0 115:1417.0 118:96.0 121:64.0 126:275.0 128:58.0 131:365.0 133:1875.0 140:1177.0 142:96461.0 143:13706.0 144:4081.0 145:234.0 147:1734.0 148:505.0 155:204.0 170:1119.0 174:120.0 175:34.0 176:111.0 181:141.0 184:74.0 196:36.0 204:70.0 215:33.0 216:2269.0 217:809.0 218:458.0 230:99.0 244:377.0 256:31.0 275:25.0 302:25.0 317:34.0 347:29.0 390:25.0 145742 C00148 ONIBWKKTOPOVIA-BYPYZUCNSA-N propane-1,3-diol NIST 214380 177 282 85:801.0 86:145.0 87:673.0 99:342.0 100:269.0 101:1134.0 102:390.0 103:1442.0 104:191.0 105:263.0 113:55.0 115:7165.0 116:474.0 119:330.0 129:59.0 130:5199.0 131:1969.0 133:1784.0 135:367.0 145:32.0 147:17505.0 148:2962.0 149:1307.0 150:157.0 151:34.0 163:52.0 164:30.0 176:36.0 177:1417.0 178:147.0 179:81.0 180:21.0 183:38.0 186:23.0 192:22.0 201:32.0 203:21.0 205:278.0 213:45.0 227:17.0 231:24.0 235:29.0 241:30.0 251:33.0 269:24.0 279:50.0 286:13.0 353:13.0 356:13.0 371:32.0 374:26.0 379:17.0 391:22.0 396:18.0 405:19.0 406:20.0 417:18.0 419:22.0 435:15.0 436:24.0 446:13.0 500:20.0 10442 C02457 YPFDHNVEDLHUCE-UHFFFAOYSA-N pseudo uridine 813899 217 1688 86:237.0 88:11.0 89:59.0 98:89.0 99:253.0 100:1259.0 101:467.0 102:246.0 103:1528.0 104:31.0 105:44.0 106:207.0 107:166.0 109:7.0 110:112.0 111:375.0 113:146.0 114:80.0 115:64.0 116:328.0 117:474.0 118:55.0 122:3.0 124:1.0 125:164.0 127:342.0 128:214.0 129:1201.0 130:286.0 131:481.0 132:107.0 133:1244.0 134:252.0 136:17.0 137:5.0 140:118.0 141:89.0 142:644.0 143:887.0 144:172.0 145:62.0 147:4539.0 148:445.0 149:337.0 150:116.0 151:2.0 154:38.0 155:24.0 157:175.0 158:206.0 159:110.0 160:40.0 161:40.0 164:26.0 166:61.0 168:25.0 169:17.0 171:22.0 172:115.0 173:30.0 174:800.0 175:136.0 176:8.0 177:65.0 178:6.0 180:1.0 181:7.0 182:1.0 183:6.0 185:91.0 189:243.0 190:16.0 191:131.0 192:29.0 193:107.0 194:34.0 195:53.0 196:10.0 197:1.0 198:16.0 201:467.0 202:66.0 203:3.0 204:120.0 213:11.0 214:36.0 215:679.0 216:135.0 217:14462.0 218:2884.0 219:1244.0 220:165.0 221:79.0 222:23.0 223:5.0 228:1.0 230:434.0 231:113.0 232:18.0 233:3.0 239:74.0 240:30.0 241:38.0 243:3.0 251:47.0 253:18.0 254:44.0 255:82.0 256:3.0 257:7.0 262:17.0 265:47.0 267:239.0 268:17.0 269:572.0 270:83.0 271:29.0 272:1.0 280:32.0 281:81.0 282:61.0 283:191.0 284:39.0 285:39.0 286:16.0 291:38.0 295:4.0 297:21.0 311:58.0 323:17.0 328:25.0 341:13.0 355:312.0 356:157.0 357:1485.0 358:449.0 359:217.0 360:14.0 369:51.0 370:56.0 371:256.0 372:97.0 383:208.0 384:50.0 385:1.0 386:80.0 395:23.0 409:27.0 411:194.0 412:15.0 424:660.0 425:232.0 426:124.0 427:8.0 440:9.0 443:16.0 446:23.0 453:1.0 473:10.0 495:30.0 496:59.0 498:10.0 499:21.0 500:38.0 15047 C02067 PTJWIQPHWPFNBW-GBNDHIKLSA-N pyruvic acid 213805 174 5864 86:84.0 89:7609.0 90:671.0 91:90.0 98:6.0 99:2390.0 100:1953.0 101:104.0 110:81.0 114:306.0 115:3591.0 116:333.0 117:2148.0 118:94.0 130:355.0 136:66.0 143:134.0 144:3.0 148:23.0 158:709.0 159:180.0 160:5.0 173:5.0 174:9542.0 175:1130.0 176:403.0 184:60.0 189:139.0 191:166.0 199:33.0 208:6.0 209:2.0 210:1.0 228:22.0 247:1.0 251:9.0 296:2.0 297:1.0 318:6.0 322:9.0 425:10.0 1060 C00022 LCTONWCANYUPML-UHFFFAOYSA-N quinic acid 632897 345 16691 85:2409.0 86:555.0 87:2017.0 88:587.0 89:1610.0 90:40.0 91:3677.0 92:677.0 93:3206.0 94:756.0 95:2018.0 96:319.0 97:1896.0 98:778.0 99:3313.0 100:594.0 101:8629.0 102:1689.0 103:10852.0 104:1036.0 105:3199.0 106:542.0 107:799.0 108:50.0 109:1347.0 110:285.0 111:2354.0 112:514.0 113:2216.0 114:444.0 115:14476.0 116:5495.0 117:9742.0 118:1360.0 119:4015.0 120:771.0 121:1528.0 122:198.0 123:731.0 124:191.0 125:1343.0 126:441.0 127:1924.0 128:861.0 129:10956.0 130:1665.0 131:16726.0 132:3207.0 133:35806.0 134:5042.0 135:3644.0 136:456.0 137:597.0 138:168.0 139:1102.0 140:632.0 141:10269.0 142:2478.0 143:11295.0 144:1347.0 145:2008.0 146:595.0 147:141819.0 148:22093.0 149:17023.0 150:1869.0 151:4493.0 152:641.0 153:1092.0 154:430.0 155:3250.0 156:1568.0 157:2161.0 158:209.0 159:1125.0 160:144.0 161:1606.0 162:356.0 163:1006.0 164:192.0 165:832.0 166:930.0 167:5900.0 168:984.0 169:5676.0 170:825.0 171:977.0 172:393.0 173:1208.0 174:263.0 175:2244.0 176:444.0 177:1833.0 178:303.0 179:428.0 180:205.0 181:1359.0 182:525.0 183:8038.0 184:1316.0 185:980.0 186:136.0 187:466.0 188:213.0 189:6884.0 190:3072.0 191:24887.0 192:4571.0 193:5733.0 194:899.0 195:1256.0 196:230.0 197:262.0 198:25.0 199:310.0 200:278.0 201:1851.0 202:1143.0 203:3717.0 204:20632.0 205:6316.0 206:2027.0 207:3741.0 208:818.0 209:652.0 210:257.0 211:698.0 212:99.0 213:274.0 214:81.0 215:5833.0 216:2379.0 217:6544.0 218:1325.0 219:618.0 220:320.0 221:5181.0 222:1174.0 223:1555.0 224:373.0 225:880.0 226:217.0 227:283.0 228:91.0 229:1364.0 230:1269.0 231:2362.0 232:554.0 233:235.0 234:73.0 235:62.0 237:121.0 238:84.0 239:10704.0 240:2961.0 241:1835.0 242:972.0 243:4384.0 244:4262.0 245:1601.0 246:514.0 247:202.0 248:101.0 249:101.0 250:121.0 251:250.0 252:45.0 253:161.0 254:743.0 255:62770.0 256:15214.0 257:10174.0 258:2187.0 259:1178.0 260:244.0 261:142.0 262:81.0 263:119.0 264:86.0 265:453.0 266:143.0 267:2012.0 268:360.0 269:357.0 270:57.0 271:123.0 272:159.0 273:540.0 274:198.0 275:138.0 276:48.0 277:38.0 278:487.0 279:232.0 280:79.0 282:539.0 283:2358.0 284:768.0 285:927.0 286:296.0 287:102.0 288:34.0 289:536.0 290:196.0 291:856.0 292:467.0 293:179.0 294:99.0 295:10.0 297:60.0 298:54.0 299:253.0 300:118.0 301:65.0 302:84.0 303:166.0 304:187.0 305:1709.0 306:553.0 307:326.0 308:142.0 309:63.0 310:35.0 311:62.0 312:56.0 313:2695.0 314:862.0 315:479.0 316:183.0 317:172.0 318:369.0 319:218.0 320:519.0 321:237.0 322:85.0 323:63.0 324:30.0 325:12.0 327:30.0 328:80.0 329:2421.0 330:803.0 331:1906.0 332:721.0 333:1822.0 334:6026.0 335:1977.0 336:786.0 337:189.0 338:11.0 340:18.0 341:100.0 342:18.0 343:470.0 344:2002.0 345:78996.0 346:28042.0 347:12956.0 348:3341.0 349:692.0 350:168.0 351:44.0 352:15.0 353:11.0 354:3.0 355:70.0 356:104.0 357:1089.0 358:393.0 359:243.0 360:56.0 362:38.0 363:4.0 366:35.0 369:43.0 371:123.0 372:3806.0 373:1601.0 374:663.0 375:306.0 376:63.0 379:10.0 380:6.0 381:18.0 382:25.0 383:3.0 384:47.0 385:28.0 386:11.0 391:19.0 397:12.0 398:1.0 400:8.0 402:2.0 403:8.0 405:43.0 406:13.0 408:10.0 411:1.0 415:4.0 418:129.0 419:3383.0 420:1557.0 421:883.0 422:240.0 423:45.0 425:5.0 433:72.0 434:200.0 435:2721.0 436:1443.0 437:583.0 438:283.0 439:73.0 440:3.0 447:435.0 448:181.0 449:133.0 450:38.0 452:21.0 455:3.0 460:3.0 461:6.0 462:536.0 463:264.0 464:98.0 465:23.0 466:13.0 472:5.0 476:7.0 482:4.0 483:47.0 484:10.0 485:3.0 499:2.0 6508 C00296 AAWZDTNXLSGCEK-LNVDRNJUSA-N ribonic acid 599680 292 1683 85:227.0 86:88.0 87:301.0 88:189.0 89:1714.0 90:165.0 92:75.0 93:53.0 98:147.0 99:481.0 100:3713.0 101:2153.0 102:4583.0 103:29677.0 104:2992.0 105:1403.0 110:143.0 111:44.0 112:63.0 113:396.0 114:93.0 115:933.0 116:854.0 117:9305.0 118:835.0 119:929.0 120:54.0 121:81.0 123:25.0 124:12.0 125:90.0 126:47.0 127:17.0 128:340.0 129:5571.0 130:3345.0 131:4080.0 132:826.0 133:8223.0 134:602.0 135:562.0 137:46.0 139:39.0 140:90.0 141:1032.0 142:367.0 143:4590.0 144:757.0 145:631.0 146:187.0 147:40238.0 148:5927.0 149:4310.0 150:456.0 151:211.0 152:3764.0 153:254.0 154:5.0 155:440.0 156:1116.0 157:2145.0 158:390.0 159:275.0 160:76.0 161:315.0 163:366.0 164:27.0 167:11.0 168:28.0 169:367.0 170:81.0 171:464.0 172:106.0 173:204.0 175:855.0 176:124.0 177:276.0 178:30.0 180:206.0 181:4.0 182:13.0 184:41.0 185:245.0 187:113.0 189:6811.0 190:1887.0 191:3135.0 192:378.0 193:214.0 194:8.0 196:26.0 199:45.0 201:322.0 202:97.0 203:463.0 204:4503.0 205:5434.0 206:1243.0 207:1278.0 208:287.0 212:19.0 215:438.0 216:90.0 217:19086.0 218:4004.0 219:2380.0 220:491.0 221:2259.0 222:441.0 223:216.0 226:21.0 228:33.0 229:322.0 230:129.0 231:533.0 232:109.0 233:105.0 234:47.0 236:5.0 241:1.0 243:59.0 244:15.0 245:275.0 246:137.0 247:35.0 248:5.0 249:28.0 253:25.0 256:42.0 257:1488.0 258:307.0 259:224.0 260:48.0 261:44.0 263:32.0 264:25.0 265:259.0 266:3.0 267:58.0 270:10.0 271:14.0 275:15.0 276:20.0 277:1814.0 278:581.0 279:322.0 280:11.0 282:12.0 285:10.0 288:3.0 289:8.0 291:439.0 292:17082.0 293:5121.0 294:2542.0 295:464.0 296:127.0 300:2.0 302:40.0 303:224.0 304:137.0 305:2932.0 306:977.0 307:2769.0 308:774.0 309:318.0 310:63.0 311:7.0 313:41.0 314:16.0 316:31.0 319:428.0 320:140.0 321:217.0 323:11.0 327:17.0 328:4.0 330:1.0 331:1193.0 332:400.0 333:2522.0 334:657.0 335:311.0 336:70.0 337:32.0 338:1.0 339:12.0 341:35.0 346:55.0 347:166.0 348:22.0 352:9.0 356:18.0 362:6.0 369:1.0 372:13.0 377:16.0 378:20.0 379:192.0 380:31.0 381:68.0 385:1.0 387:41.0 389:2.0 391:10.0 393:214.0 394:125.0 396:13.0 401:26.0 402:14.0 415:15.0 421:408.0 422:154.0 423:139.0 424:17.0 429:2.0 431:7.0 436:13.0 438:8.0 443:2.0 444:16.0 445:10.0 459:86.0 460:13.0 461:2.0 462:47.0 465:22.0 467:16.0 468:1.0 488:32.0 5460677 C01685 QXKAIJAYHKCRRA-BXXZVTAOSA-N salicylic acid 480699 267 3063 85:285.0 86:220.0 87:2.0 89:1006.0 90:498.0 91:4530.0 92:934.0 93:295.0 94:14.0 95:336.0 96:295.0 98:121.0 99:41.0 100:8.0 102:149.0 103:549.0 104:235.0 105:892.0 106:168.0 107:90.0 108:111.0 109:204.0 111:75.0 112:87.0 115:867.0 116:172.0 117:148.0 118:237.0 119:617.0 120:447.0 121:352.0 122:47.0 123:228.0 124:84.0 126:602.0 128:74.0 129:64.0 130:169.0 131:828.0 132:86.0 133:2119.0 134:461.0 135:4118.0 136:605.0 137:444.0 138:55.0 140:34.0 141:2.0 145:163.0 146:22.0 147:2097.0 148:263.0 149:4505.0 150:808.0 151:1401.0 152:197.0 153:264.0 157:62.0 159:20.0 160:65.0 161:275.0 163:175.0 164:30.0 165:43.0 166:41.0 167:112.0 168:44.0 169:11.0 173:31.0 175:870.0 176:149.0 177:480.0 178:19.0 179:564.0 180:48.0 181:542.0 182:141.0 183:78.0 187:32.0 188:164.0 189:30.0 191:76.0 192:64.0 193:1966.0 194:390.0 195:486.0 196:112.0 198:19.0 200:88.0 202:58.0 204:46.0 205:31.0 207:209.0 208:70.0 209:3738.0 210:801.0 211:423.0 212:142.0 213:41.0 218:66.0 221:201.0 222:28.0 223:60.0 224:64.0 225:197.0 227:52.0 228:32.0 231:39.0 233:282.0 234:29.0 235:159.0 237:72.0 243:11.0 244:25.0 246:41.0 247:55.0 248:3.0 249:1053.0 250:425.0 251:196.0 252:56.0 253:48.0 255:31.0 258:16.0 260:20.0 261:71.0 262:65.0 263:31.0 264:70.0 265:249.0 266:61.0 267:15469.0 268:3535.0 269:1386.0 270:228.0 271:38.0 272:24.0 273:39.0 274:1.0 275:20.0 277:31.0 280:48.0 281:22.0 284:17.0 288:2.0 292:23.0 294:6.0 296:39.0 298:47.0 301:35.0 302:1.0 303:6.0 305:86.0 306:32.0 309:21.0 310:66.0 311:17.0 312:35.0 313:6.0 314:41.0 316:33.0 319:51.0 320:6.0 321:13.0 322:28.0 323:6.0 324:16.0 326:79.0 330:17.0 332:39.0 333:11.0 337:24.0 339:21.0 340:18.0 345:8.0 347:4.0 352:27.0 354:8.0 355:42.0 358:29.0 359:19.0 360:14.0 361:53.0 363:43.0 365:12.0 367:29.0 371:18.0 372:17.0 374:19.0 375:44.0 382:31.0 383:4.0 385:19.0 386:8.0 390:4.0 392:21.0 396:40.0 397:3.0 398:26.0 399:13.0 401:21.0 402:5.0 403:28.0 404:6.0 405:21.0 406:23.0 407:8.0 408:35.0 410:107.0 412:40.0 413:34.0 415:29.0 417:13.0 418:34.0 419:11.0 420:32.0 421:19.0 422:17.0 423:7.0 424:22.0 425:32.0 430:97.0 433:89.0 435:76.0 437:15.0 438:53.0 440:84.0 441:13.0 443:8.0 444:58.0 446:31.0 447:6.0 448:25.0 449:47.0 450:65.0 453:32.0 455:35.0 457:14.0 459:21.0 460:13.0 461:4.0 463:52.0 464:32.0 465:20.0 466:1.0 469:55.0 470:47.0 471:48.0 474:19.0 476:21.0 477:16.0 479:3.0 481:37.0 482:17.0 483:39.0 484:34.0 486:41.0 488:24.0 493:46.0 494:6.0 498:32.0 499:55.0 338 C00805 YGSDEFSMJLZEOE-UHFFFAOYSA-N serine 395020 218 25 85:536.0 86:1604.0 87:945.0 88:1874.0 89:1384.0 90:199.0 91:148.0 95:84.0 97:103.0 98:189.0 99:283.0 100:23226.0 101:3557.0 102:1780.0 103:3612.0 104:267.0 105:217.0 109:46.0 110:192.0 112:43.0 113:186.0 114:2146.0 115:2068.0 116:7090.0 117:3142.0 118:630.0 119:872.0 120:104.0 122:24.0 125:17.0 128:249.0 129:255.0 130:1752.0 131:2506.0 132:2800.0 133:5975.0 134:1177.0 135:499.0 141:90.0 142:206.0 143:121.0 144:668.0 145:32.0 146:414.0 147:14531.0 148:2504.0 149:1227.0 150:126.0 157:40.0 158:390.0 159:310.0 160:296.0 161:122.0 162:43.0 163:590.0 164:121.0 165:70.0 166:84.0 169:7.0 172:402.0 173:143.0 174:860.0 175:147.0 184:25.0 185:40.0 187:24.0 188:5324.0 189:1923.0 190:881.0 191:276.0 195:12.0 197:63.0 202:45.0 203:554.0 204:28685.0 205:5213.0 206:2037.0 207:190.0 208:13.0 216:814.0 217:197.0 218:15869.0 219:2802.0 220:1080.0 221:283.0 222:88.0 231:55.0 242:14.0 246:39.0 263:14.0 265:31.0 267:39.0 278:1032.0 279:303.0 280:81.0 306:362.0 307:69.0 308:81.0 310:24.0 315:34.0 329:13.0 359:32.0 360:29.0 441:16.0 450:22.0 451:17.0 489:25.0 490:9.0 492:26.0 494:28.0 498:18.0 500:20.0 5951 C00065 MTCFGRXMJLQNBG-REOHCLBHSA-N shikimic acid 611100 204 286 85:149.0 87:51.0 89:152.0 90:30.0 91:290.0 92:189.0 93:498.0 94:99.0 95:323.0 96:150.0 97:191.0 98:58.0 99:248.0 100:45.0 101:676.0 103:796.0 104:122.0 105:435.0 107:157.0 108:97.0 109:114.0 111:293.0 112:57.0 113:62.0 114:60.0 115:150.0 116:435.0 117:504.0 118:76.0 119:240.0 121:261.0 122:62.0 123:242.0 125:205.0 126:81.0 128:58.0 131:777.0 132:71.0 133:2652.0 134:351.0 135:280.0 137:3.0 138:27.0 139:53.0 141:337.0 143:44.0 145:48.0 147:8875.0 148:1647.0 149:602.0 150:80.0 151:285.0 152:59.0 153:181.0 155:91.0 156:46.0 157:116.0 158:43.0 159:33.0 160:9.0 161:39.0 162:32.0 163:116.0 165:215.0 166:127.0 167:599.0 168:106.0 169:196.0 171:62.0 172:26.0 173:54.0 175:61.0 176:31.0 177:163.0 178:60.0 179:111.0 180:223.0 181:366.0 182:162.0 183:142.0 184:73.0 186:26.0 187:56.0 188:14.0 189:1393.0 190:353.0 191:657.0 192:158.0 193:561.0 194:120.0 195:371.0 196:78.0 197:95.0 199:52.0 200:56.0 204:20604.0 205:3409.0 206:1363.0 207:196.0 208:27.0 209:125.0 210:59.0 211:53.0 212:47.0 213:51.0 215:124.0 217:149.0 218:42.0 219:28.0 220:23.0 221:162.0 222:35.0 223:167.0 224:85.0 225:38.0 226:40.0 227:71.0 229:99.0 230:56.0 232:85.0 233:38.0 237:43.0 238:16.0 239:162.0 240:71.0 241:129.0 242:44.0 243:201.0 244:85.0 245:41.0 246:36.0 248:17.0 249:33.0 250:52.0 252:28.0 253:109.0 254:579.0 255:795.0 256:284.0 257:155.0 258:109.0 262:12.0 263:19.0 265:72.0 267:229.0 268:23.0 269:104.0 270:32.0 272:15.0 275:20.0 282:267.0 283:96.0 284:22.0 289:22.0 291:13.0 292:19.0 298:15.0 299:19.0 305:86.0 308:32.0 311:24.0 312:51.0 316:31.0 329:60.0 330:51.0 331:125.0 332:60.0 340:27.0 341:50.0 343:58.0 345:14.0 346:10.0 347:37.0 348:32.0 351:22.0 354:19.0 355:35.0 356:128.0 357:362.0 358:136.0 359:57.0 360:40.0 364:33.0 367:38.0 368:17.0 371:10.0 372:281.0 373:92.0 378:26.0 381:14.0 383:16.0 385:25.0 387:24.0 389:37.0 391:28.0 393:37.0 395:36.0 398:28.0 407:42.0 408:17.0 410:25.0 414:12.0 415:21.0 417:30.0 429:38.0 432:29.0 440:39.0 447:51.0 448:61.0 455:24.0 460:14.0 461:45.0 462:15.0 463:59.0 466:23.0 484:22.0 486:34.0 491:36.0 495:17.0 500:20.0 8742 C00493 JXOHGGNKMLTUBP-HSUXUTPPSA-N stearic acid 787622 117 13 85:4191.0 86:1569.0 87:1271.0 88:840.0 89:3341.0 90:339.0 91:1247.0 92:198.0 93:2558.0 94:311.0 95:7043.0 96:882.0 97:6832.0 98:5171.0 99:2925.0 100:405.0 101:1507.0 102:583.0 103:508.0 104:58.0 105:3188.0 106:306.0 107:1125.0 108:164.0 109:2130.0 110:377.0 111:3168.0 112:1361.0 113:512.0 114:158.0 115:1020.0 116:7267.0 117:126653.0 118:11937.0 119:4908.0 120:246.0 121:958.0 122:149.0 123:575.0 124:147.0 125:666.0 126:415.0 127:697.0 128:532.0 129:56778.0 130:7031.0 131:18263.0 132:45805.0 133:9677.0 134:1780.0 135:885.0 136:135.0 137:217.0 138:127.0 139:357.0 140:171.0 141:299.0 142:228.0 143:4038.0 144:541.0 145:27042.0 146:3353.0 147:1102.0 149:168.0 153:150.0 154:324.0 155:367.0 156:77.0 157:1003.0 158:210.0 159:2327.0 160:316.0 161:100.0 162:21.0 163:126.0 167:179.0 168:163.0 169:39.0 170:39.0 171:1933.0 172:324.0 173:547.0 174:348.0 175:66.0 181:175.0 182:62.0 183:67.0 185:2857.0 186:450.0 187:1684.0 188:555.0 189:137.0 193:32.0 195:80.0 199:574.0 200:167.0 201:4684.0 202:727.0 203:171.0 204:30.0 205:26.0 208:27.0 209:84.0 210:132.0 211:53.0 212:21.0 213:548.0 214:123.0 215:604.0 216:130.0 217:63.0 218:32.0 219:59.0 220:41.0 223:267.0 224:47.0 226:24.0 227:613.0 228:154.0 229:217.0 230:96.0 231:37.0 235:40.0 237:91.0 239:28.0 240:27.0 241:660.0 242:183.0 243:514.0 244:216.0 246:26.0 249:19.0 255:363.0 256:97.0 257:916.0 258:226.0 259:59.0 260:25.0 261:31.0 265:29.0 267:25.0 269:151.0 270:23.0 271:336.0 272:128.0 273:38.0 277:28.0 283:144.0 284:58.0 285:135.0 286:40.0 287:36.0 297:744.0 298:287.0 299:297.0 300:86.0 301:31.0 306:25.0 309:39.0 310:41.0 311:122.0 312:95.0 313:776.0 314:252.0 315:107.0 322:14.0 325:52.0 327:116.0 331:32.0 340:708.0 341:11795.0 342:4029.0 343:984.0 344:173.0 346:19.0 356:1056.0 357:347.0 358:130.0 363:31.0 365:20.0 366:14.0 378:28.0 387:12.0 391:12.0 393:18.0 396:30.0 399:28.0 408:16.0 411:23.0 417:13.0 419:19.0 429:26.0 431:40.0 434:17.0 435:25.0 442:26.0 444:38.0 459:20.0 470:30.0 498:17.0 500:21.0 5281 C01530 QIQXTHQIDYTFRH-UHFFFAOYSA-N succinic acid 370608 247 161 85:303.0 87:764.0 88:359.0 89:340.0 91:55.0 92:42.0 95:84.0 98:86.0 99:324.0 101:577.0 102:330.0 103:701.0 104:172.0 105:342.0 106:78.0 107:93.0 111:30.0 113:629.0 114:213.0 115:891.0 116:1231.0 117:1124.0 118:170.0 119:320.0 120:104.0 124:22.0 126:77.0 128:196.0 129:6064.0 130:1045.0 131:1466.0 132:345.0 133:2204.0 135:234.0 136:65.0 137:16.0 138:15.0 142:39.0 143:223.0 145:378.0 147:57887.0 148:9490.0 149:4894.0 150:507.0 151:148.0 152:18.0 153:16.0 155:36.0 156:209.0 157:342.0 158:67.0 160:64.0 161:78.0 162:53.0 163:149.0 164:28.0 170:80.0 171:91.0 172:2182.0 173:1171.0 175:368.0 176:107.0 179:22.0 181:91.0 182:18.0 183:39.0 185:50.0 186:60.0 187:85.0 188:116.0 190:87.0 191:226.0 192:23.0 193:56.0 195:64.0 196:30.0 197:56.0 198:26.0 199:30.0 200:30.0 201:196.0 203:159.0 204:37.0 206:23.0 207:41.0 211:17.0 213:36.0 215:182.0 216:174.0 217:94.0 218:309.0 219:42.0 222:28.0 226:18.0 227:23.0 228:28.0 229:19.0 230:28.0 232:16.0 238:26.0 239:16.0 241:38.0 247:3158.0 248:569.0 249:300.0 250:51.0 251:19.0 256:27.0 259:27.0 261:22.0 262:125.0 264:21.0 267:16.0 268:26.0 270:40.0 272:27.0 278:17.0 279:22.0 280:30.0 281:24.0 284:17.0 287:32.0 288:30.0 290:15.0 291:41.0 292:17.0 296:35.0 308:33.0 310:34.0 313:21.0 314:21.0 315:31.0 316:19.0 325:17.0 326:25.0 327:27.0 330:16.0 331:42.0 332:30.0 335:24.0 336:43.0 340:21.0 343:20.0 346:33.0 347:17.0 348:25.0 350:19.0 351:37.0 352:12.0 356:18.0 364:14.0 369:21.0 371:31.0 372:19.0 374:22.0 375:30.0 376:30.0 378:35.0 379:27.0 383:18.0 387:27.0 390:29.0 391:23.0 392:35.0 397:22.0 398:19.0 399:29.0 400:18.0 406:42.0 409:21.0 410:28.0 413:25.0 414:24.0 415:21.0 416:38.0 417:29.0 418:32.0 419:21.0 420:31.0 421:30.0 422:30.0 423:25.0 424:23.0 425:34.0 426:40.0 429:39.0 431:46.0 432:24.0 434:16.0 435:25.0 436:33.0 437:38.0 438:22.0 439:22.0 440:48.0 441:38.0 442:22.0 443:17.0 444:21.0 445:21.0 446:26.0 447:37.0 448:35.0 449:35.0 450:39.0 451:42.0 453:18.0 455:31.0 457:23.0 458:15.0 459:29.0 461:35.0 462:44.0 463:35.0 464:45.0 465:17.0 466:21.0 468:12.0 469:28.0 472:32.0 473:28.0 477:34.0 478:48.0 480:18.0 484:37.0 486:44.0 488:18.0 489:42.0 490:26.0 491:39.0 492:25.0 493:16.0 494:16.0 496:19.0 497:17.0 499:27.0 1110 C00042 KDYFGRWQOYBRFD-UHFFFAOYSA-N sucrose 912704 271 16661 85:23797.0 86:3499.0 87:23892.0 88:12950.0 89:58321.0 90:5727.0 91:5072.0 92:769.0 93:1945.0 94:1780.0 95:5674.0 96:847.0 97:15080.0 98:3953.0 99:26594.0 100:3626.0 101:68237.0 102:31677.0 103:932335.0 104:85404.0 105:39516.0 106:2237.0 107:1067.0 108:731.0 109:55123.0 110:3888.0 111:24964.0 112:3934.0 113:41505.0 114:9666.0 115:31782.0 116:33587.0 117:219840.0 118:23267.0 119:27738.0 120:2710.0 121:2031.0 122:380.0 123:1459.0 124:716.0 125:8296.0 126:2569.0 127:25628.0 128:7347.0 129:710832.0 130:89620.0 131:138755.0 132:20640.0 133:213288.0 134:29155.0 135:21690.0 136:2273.0 137:2395.0 138:786.0 139:21945.0 140:6962.0 141:31899.0 142:26453.0 143:123116.0 144:16924.0 145:31616.0 146:5593.0 147:1058563.0 148:157850.0 149:138735.0 150:16646.0 151:15340.0 152:2733.0 153:25562.0 154:7366.0 155:104317.0 156:19273.0 157:129808.0 158:17821.0 159:20063.0 160:3242.0 161:11723.0 162:2649.0 163:22856.0 164:4063.0 165:2353.0 166:1826.0 167:8494.0 168:2383.0 169:634829.0 170:90186.0 171:52759.0 172:6909.0 173:23557.0 174:4652.0 175:20559.0 176:3908.0 177:23903.0 178:4283.0 179:2589.0 180:826.0 181:12530.0 182:4128.0 183:39931.0 184:6177.0 185:12383.0 186:2413.0 187:8333.0 188:1966.0 189:135347.0 190:30406.0 191:187704.0 192:33791.0 193:14053.0 194:1674.0 195:1670.0 196:890.0 197:3077.0 198:1161.0 199:19141.0 200:3345.0 201:12806.0 202:5942.0 203:45282.0 204:100026.0 205:77651.0 206:19439.0 207:9923.0 208:2062.0 209:1406.0 210:486.0 211:2599.0 212:1049.0 213:2795.0 214:1224.0 215:35694.0 216:10466.0 217:872071.0 218:202783.0 219:94358.0 220:16590.0 221:38981.0 222:8685.0 223:5638.0 224:1246.0 225:1441.0 226:556.0 227:15491.0 228:4548.0 229:51636.0 230:61719.0 231:50738.0 232:15890.0 233:18837.0 234:5965.0 235:2466.0 236:835.0 237:936.0 238:467.0 239:3887.0 240:1234.0 241:14253.0 242:5497.0 243:205624.0 244:50556.0 245:56145.0 246:14398.0 247:17879.0 248:4288.0 249:2331.0 250:957.0 251:496.0 252:628.0 253:204.0 254:880.0 255:9833.0 256:4831.0 257:60204.0 258:15270.0 259:24508.0 260:5873.0 261:3098.0 262:1346.0 263:3862.0 264:1564.0 265:4763.0 266:1513.0 267:478.0 268:229.0 269:1178.0 270:2594.0 271:238849.0 272:59367.0 273:38129.0 274:7669.0 275:5043.0 276:1501.0 277:4020.0 278:2748.0 279:2422.0 280:1090.0 282:11.0 283:309.0 284:1481.0 285:1096.0 286:581.0 287:1577.0 288:1558.0 289:5102.0 290:2015.0 291:23688.0 292:7974.0 293:8360.0 294:2612.0 295:1016.0 296:519.0 297:678.0 298:392.0 299:442.0 300:223.0 301:764.0 302:587.0 303:6735.0 304:5087.0 305:22392.0 306:10497.0 307:5805.0 308:1944.0 309:881.0 310:932.0 311:663.0 312:326.0 313:393.0 314:275.0 315:768.0 316:668.0 317:10395.0 318:5884.0 319:66890.0 320:27280.0 321:12262.0 322:3448.0 323:1101.0 324:505.0 325:324.0 326:203.0 328:51.0 329:541.0 330:954.0 331:30546.0 332:13437.0 333:8124.0 334:2963.0 335:1661.0 336:661.0 337:567.0 338:264.0 339:115.0 340:58.0 343:181.0 344:464.0 345:9713.0 346:4312.0 347:7434.0 348:3105.0 349:2243.0 350:629.0 351:341.0 352:142.0 353:170.0 354:118.0 355:47.0 356:110.0 357:7.0 358:189.0 359:1360.0 360:20274.0 361:932605.0 362:306548.0 363:152119.0 364:36060.0 365:11193.0 366:2530.0 367:842.0 368:352.0 369:213.0 370:172.0 371:185.0 372:178.0 373:1504.0 374:1299.0 375:546.0 376:300.0 377:1263.0 378:1230.0 379:1101.0 380:570.0 381:555.0 382:218.0 383:182.0 384:138.0 385:152.0 386:200.0 387:123.0 388:185.0 389:154.0 390:32.0 391:358.0 392:226.0 393:545.0 394:264.0 395:309.0 396:332.0 397:343.0 398:355.0 399:402.0 400:491.0 401:308.0 402:451.0 403:450.0 404:554.0 405:962.0 406:808.0 407:688.0 408:487.0 409:458.0 410:326.0 411:400.0 412:268.0 413:406.0 414:334.0 415:5.0 416:160.0 417:380.0 418:425.0 419:534.0 420:554.0 421:762.0 422:576.0 423:490.0 424:386.0 425:328.0 426:329.0 427:367.0 428:217.0 429:57.0 430:4.0 431:126.0 432:137.0 433:502.0 434:539.0 435:5099.0 436:9801.0 437:108866.0 438:52513.0 439:28274.0 440:8717.0 441:2505.0 442:490.0 443:107.0 444:7.0 449:639.0 450:8775.0 451:52977.0 452:25331.0 453:12960.0 454:4109.0 455:1041.0 456:228.0 457:73.0 458:16.0 459:10.0 460:18.0 462:31.0 463:1411.0 464:1235.0 465:687.0 466:387.0 467:879.0 468:380.0 469:159.0 477:38.0 478:36.0 479:59.0 480:36.0 481:422.0 482:170.0 489:40.0 490:1.0 492:1.0 5988 C00089 CZMRCDWAGMRECN-UGDNZRGBSA-N tagatose 636627 307 3356 85:235.0 87:47.0 88:246.0 89:1335.0 90:112.0 93:31.0 94:11.0 95:70.0 96:26.0 97:18.0 98:112.0 100:262.0 101:168.0 102:158.0 103:8765.0 104:663.0 105:447.0 106:23.0 107:10.0 110:274.0 111:123.0 112:64.0 113:259.0 114:1217.0 115:16.0 116:207.0 117:872.0 118:160.0 119:96.0 121:52.0 122:71.0 123:57.0 124:16.0 125:19.0 126:175.0 127:192.0 128:1.0 129:815.0 130:1.0 131:286.0 132:74.0 133:991.0 137:9.0 138:15.0 139:1.0 140:12.0 141:68.0 142:123.0 144:26.0 145:43.0 146:7.0 147:3585.0 148:642.0 149:364.0 150:75.0 152:1.0 155:19.0 156:9.0 161:38.0 163:117.0 164:2.0 165:39.0 166:9.0 167:23.0 168:50.0 169:68.0 170:109.0 171:26.0 172:153.0 173:458.0 174:28.0 175:97.0 176:101.0 177:28.0 178:12.0 180:8.0 184:61.0 185:32.0 186:29.0 187:30.0 189:968.0 190:208.0 191:384.0 192:117.0 193:79.0 194:25.0 195:75.0 196:4.0 198:123.0 200:35.0 201:115.0 202:115.0 203:112.0 204:415.0 205:354.0 206:191.0 207:37.0 213:1.0 214:47.0 216:66.0 217:5467.0 218:1213.0 219:417.0 220:5.0 221:13.0 222:56.0 226:68.0 228:97.0 229:15.0 231:69.0 232:88.0 233:25.0 235:30.0 236:30.0 242:23.0 244:85.0 245:22.0 246:11.0 247:10.0 253:53.0 254:16.0 255:3.0 256:50.0 258:3.0 259:30.0 260:111.0 262:216.0 263:118.0 266:21.0 268:6.0 270:21.0 273:5.0 275:11.0 276:40.0 277:378.0 278:63.0 279:36.0 287:11.0 288:55.0 290:50.0 291:32.0 292:45.0 299:2.0 300:4.0 302:40.0 303:19.0 304:60.0 306:3.0 307:1460.0 308:377.0 309:206.0 311:15.0 315:27.0 317:24.0 318:21.0 319:56.0 320:28.0 321:32.0 324:12.0 325:17.0 331:3.0 335:82.0 342:30.0 345:8.0 347:8.0 350:10.0 358:14.0 359:46.0 361:55.0 364:168.0 365:28.0 366:33.0 368:8.0 372:5.0 375:8.0 386:3.0 388:6.0 390:37.0 393:21.0 398:24.0 400:18.0 412:8.0 423:6.0 431:4.0 435:3.0 436:32.0 438:18.0 442:34.0 451:3.0 457:15.0 460:8.0 462:21.0 464:12.0 465:1.0 470:23.0 477:13.0 496:6.0 499:38.0 439312 C00795 LKDRXBCSQODPBY-OEXCPVAWSA-N threitol 467595 217 770 85:123.0 86:39.0 87:235.0 88:92.0 89:794.0 91:41.0 92:65.0 93:48.0 94:22.0 97:38.0 101:1040.0 102:87.0 103:5119.0 104:409.0 105:302.0 106:38.0 112:26.0 113:47.0 114:17.0 115:225.0 116:875.0 117:3651.0 118:353.0 119:290.0 129:736.0 131:620.0 132:62.0 133:1389.0 134:137.0 135:41.0 143:141.0 145:31.0 147:6122.0 148:886.0 149:553.0 151:42.0 165:22.0 175:40.0 189:971.0 190:191.0 191:521.0 192:94.0 193:50.0 203:49.0 204:764.0 205:1338.0 206:227.0 207:116.0 217:3062.0 218:559.0 219:240.0 221:100.0 228:32.0 231:35.0 248:15.0 275:28.0 276:19.0 277:75.0 284:38.0 286:26.0 293:89.0 305:72.0 307:173.0 309:24.0 316:17.0 322:20.0 329:14.0 331:22.0 337:12.0 342:14.0 344:27.0 351:22.0 386:19.0 409:16.0 411:17.0 421:15.0 452:20.0 481:25.0 169019 C16884 UNXHWFMMPAWVPI-QWWZWVQMSA-N threonic acid 497572 292 172 86:78.0 87:500.0 88:136.0 89:1131.0 90:139.0 91:82.0 95:22.0 98:80.0 99:146.0 101:890.0 102:4177.0 103:5003.0 104:619.0 105:374.0 111:46.0 112:15.0 113:201.0 115:359.0 116:115.0 117:5872.0 118:496.0 119:430.0 121:39.0 128:64.0 129:1372.0 130:3055.0 131:1659.0 132:232.0 133:2893.0 134:460.0 135:237.0 136:30.0 141:29.0 143:619.0 144:80.0 145:104.0 147:16627.0 148:2848.0 149:2024.0 152:34.0 157:244.0 161:71.0 162:29.0 163:159.0 164:34.0 165:37.0 171:24.0 173:41.0 175:180.0 176:24.0 177:400.0 178:76.0 184:25.0 185:30.0 189:700.0 190:172.0 191:229.0 192:57.0 193:39.0 203:215.0 204:454.0 205:2260.0 206:388.0 207:395.0 208:72.0 209:29.0 214:15.0 217:2303.0 218:469.0 219:305.0 220:2310.0 221:932.0 222:293.0 223:98.0 224:18.0 229:33.0 231:44.0 234:15.0 242:24.0 243:17.0 245:385.0 246:72.0 254:22.0 265:16.0 277:34.0 279:33.0 281:18.0 290:15.0 291:317.0 292:2910.0 293:822.0 294:204.0 296:29.0 297:20.0 305:68.0 319:223.0 321:78.0 376:19.0 379:47.0 410:52.0 421:21.0 447:20.0 448:17.0 465:13.0 469:21.0 478:30.0 480:29.0 5460407 C01620 JPIJQSOTBSSVTP-STHAYSLISA-N threonine 408777 218 171298 85:3292.0 86:8314.0 87:9239.0 88:2146.0 89:1384.0 90:306.0 91:153.0 92:315.0 94:182.0 97:494.0 98:2338.0 100:29753.0 101:59367.0 102:12275.0 103:7014.0 104:972.0 105:1395.0 108:157.0 109:69.0 110:316.0 112:1534.0 113:915.0 114:5652.0 115:7842.0 116:2291.0 117:82641.0 118:9093.0 119:5575.0 120:42.0 121:295.0 122:99.0 125:29.0 128:17938.0 129:15821.0 130:16106.0 131:15835.0 132:12042.0 133:17512.0 134:3015.0 135:1861.0 136:223.0 139:106.0 141:125.0 142:589.0 143:453.0 144:1957.0 145:997.0 147:35599.0 148:6204.0 149:4547.0 150:415.0 151:404.0 153:72.0 156:188.0 157:440.0 158:2185.0 159:3215.0 160:1970.0 161:779.0 162:374.0 163:463.0 164:255.0 165:120.0 166:108.0 167:57.0 168:61.0 169:104.0 171:333.0 172:911.0 173:493.0 174:1437.0 175:500.0 176:861.0 177:1275.0 178:302.0 179:185.0 181:100.0 182:96.0 183:89.0 186:1460.0 187:457.0 188:670.0 189:592.0 191:1714.0 192:374.0 194:110.0 195:114.0 196:84.0 198:53.0 199:66.0 200:194.0 202:5773.0 203:7957.0 204:3261.0 205:1235.0 207:51.0 211:50.0 213:11.0 214:200.0 216:242.0 217:633.0 218:41522.0 219:49819.0 220:12103.0 221:5405.0 222:443.0 223:303.0 229:18.0 230:425.0 231:154.0 232:614.0 233:218.0 236:92.0 241:63.0 244:68.0 246:145.0 248:487.0 249:159.0 250:20.0 265:73.0 277:125.0 289:65.0 290:59.0 291:9404.0 292:7839.0 293:3479.0 294:896.0 295:353.0 296:95.0 316:28.0 320:1612.0 321:576.0 322:290.0 323:128.0 356:26.0 385:31.0 406:34.0 410:23.0 424:28.0 6288 C00188 AYFVYJQAPQTCCC-GBXIJSLDSA-N tocopherol alpha- 1066526 237 72408 90:27.0 92:61.0 94:13.0 95:202.0 97:63.0 98:7.0 100:8.0 102:11.0 105:100.0 106:8.0 107:81.0 109:83.0 110:13.0 115:126.0 116:36.0 117:56.0 119:239.0 121:60.0 123:23.0 124:17.0 129:110.0 130:20.0 131:100.0 133:28.0 134:20.0 135:16.0 136:70.0 137:19.0 138:6.0 140:7.0 143:39.0 144:13.0 145:77.0 149:98.0 150:21.0 151:15.0 157:16.0 161:50.0 162:24.0 163:79.0 164:58.0 166:25.0 170:8.0 173:39.0 177:10.0 178:40.0 180:31.0 186:12.0 189:41.0 191:139.0 193:110.0 198:15.0 199:10.0 201:18.0 203:74.0 204:34.0 205:109.0 206:41.0 207:366.0 208:149.0 209:103.0 210:21.0 212:16.0 215:7.0 216:3.0 217:15.0 219:73.0 223:130.0 224:86.0 225:45.0 226:13.0 228:1.0 229:15.0 230:28.0 231:39.0 232:44.0 235:128.0 236:1613.0 237:3353.0 238:610.0 239:122.0 240:12.0 245:12.0 246:32.0 247:53.0 248:35.0 249:51.0 250:12.0 251:17.0 254:10.0 257:14.0 261:62.0 262:31.0 263:52.0 264:9.0 265:5.0 266:5.0 275:51.0 276:37.0 277:147.0 280:8.0 285:6.0 288:8.0 290:14.0 291:16.0 295:4.0 319:25.0 320:6.0 326:12.0 327:15.0 328:6.0 332:14.0 334:2.0 336:13.0 337:9.0 338:10.0 339:18.0 343:27.0 348:9.0 350:14.0 351:12.0 355:18.0 357:5.0 358:9.0 360:28.0 361:23.0 363:4.0 364:24.0 365:21.0 366:12.0 367:7.0 370:22.0 373:21.0 374:18.0 379:12.0 380:4.0 381:4.0 383:11.0 385:15.0 386:13.0 388:16.0 391:23.0 395:10.0 396:20.0 397:11.0 398:5.0 399:24.0 402:34.0 403:13.0 404:15.0 405:16.0 406:4.0 408:5.0 410:14.0 411:9.0 412:16.0 415:25.0 416:11.0 417:10.0 428:3.0 434:6.0 437:3.0 438:8.0 444:6.0 446:15.0 451:20.0 457:10.0 458:5.0 463:3.0 465:3.0 467:12.0 468:2.0 470:13.0 471:4.0 475:2.0 479:1.0 480:7.0 484:14.0 485:9.0 486:15.0 487:9.0 492:17.0 493:5.0 494:12.0 495:7.0 497:11.0 498:8.0 500:26.0 638015 C00376 NCYCYZXNIZJOKI-OVSJKPMPSA-N tocopherol gamma- 1026121 223 4545 85:7.0 86:92.0 88:26.0 91:52.0 94:33.0 95:97.0 97:79.0 99:8.0 104:48.0 105:82.0 107:5.0 109:87.0 111:9.0 112:41.0 119:199.0 120:6.0 121:33.0 123:9.0 124:39.0 125:5.0 128:3.0 134:117.0 135:2.0 137:39.0 139:30.0 140:62.0 142:25.0 145:87.0 147:25.0 148:47.0 149:122.0 151:89.0 152:36.0 156:203.0 157:48.0 161:33.0 163:63.0 164:25.0 165:36.0 166:24.0 167:21.0 171:4.0 172:8.0 173:43.0 174:147.0 175:27.0 176:8.0 177:14.0 178:30.0 179:180.0 183:20.0 184:43.0 185:8.0 186:16.0 188:15.0 189:40.0 190:7.0 192:28.0 194:170.0 195:110.0 197:1.0 200:32.0 203:45.0 205:51.0 206:46.0 207:187.0 208:118.0 209:131.0 210:79.0 214:5.0 217:19.0 219:60.0 220:1.0 221:118.0 222:1351.0 223:2422.0 224:724.0 225:157.0 228:34.0 230:30.0 233:23.0 235:7.0 236:18.0 237:94.0 238:11.0 241:4.0 242:27.0 245:14.0 247:35.0 248:12.0 249:5.0 250:37.0 251:32.0 253:7.0 255:12.0 256:29.0 258:5.0 259:11.0 261:86.0 263:255.0 264:12.0 265:25.0 267:21.0 272:6.0 277:20.0 280:7.0 282:99.0 283:9.0 291:8.0 294:15.0 295:27.0 296:18.0 303:10.0 304:6.0 308:4.0 309:44.0 316:5.0 321:15.0 325:38.0 327:56.0 349:2.0 354:8.0 355:23.0 356:23.0 359:15.0 366:10.0 368:6.0 369:31.0 374:34.0 376:13.0 380:5.0 387:2.0 388:22.0 392:13.0 395:16.0 396:7.0 399:5.0 401:22.0 403:9.0 416:23.0 418:16.0 419:3.0 421:27.0 425:13.0 429:14.0 434:19.0 437:1.0 441:4.0 459:23.0 461:25.0 465:1.0 467:3.0 468:8.0 472:8.0 474:5.0 475:3.0 479:1.0 486:11.0 487:31.0 488:682.0 489:512.0 490:156.0 491:54.0 92729 C02483 QUEDXNHFTDJVIY-DQCZWYHMSA-N tryptophan 780482 202 14 86:650.0 87:425.0 89:261.0 100:3562.0 101:1584.0 102:1611.0 103:773.0 104:190.0 113:59.0 114:89.0 115:489.0 118:184.0 119:183.0 127:218.0 130:2243.0 131:264.0 132:923.0 133:652.0 144:250.0 145:420.0 146:217.0 147:2097.0 148:245.0 149:212.0 154:44.0 156:266.0 157:161.0 158:212.0 159:339.0 160:439.0 161:112.0 162:7.0 170:343.0 171:149.0 172:244.0 173:187.0 174:182.0 175:114.0 177:48.0 182:53.0 183:28.0 184:219.0 186:457.0 187:53.0 188:390.0 189:222.0 190:515.0 191:181.0 198:133.0 199:225.0 200:1444.0 201:360.0 202:50950.0 203:10013.0 204:2891.0 205:325.0 206:74.0 215:80.0 218:1837.0 219:230.0 220:101.0 230:420.0 233:23.0 238:22.0 239:30.0 240:24.0 241:38.0 242:41.0 247:44.0 250:35.0 251:30.0 264:60.0 266:15.0 272:45.0 280:28.0 282:40.0 290:39.0 291:2652.0 292:727.0 293:366.0 294:18.0 296:23.0 302:20.0 303:194.0 304:23.0 322:37.0 332:33.0 338:45.0 340:22.0 342:26.0 348:42.0 350:28.0 351:27.0 357:27.0 364:22.0 365:15.0 367:18.0 371:17.0 377:107.0 378:56.0 394:26.0 400:29.0 405:86.0 406:64.0 419:24.0 424:18.0 429:27.0 433:18.0 438:28.0 442:26.0 449:17.0 451:25.0 459:35.0 465:14.0 494:23.0 495:13.0 496:19.0 500:23.0 6305 C00078 QIVBCDIJIAJPQS-VIFPVBQESA-N tyrosine 671252 218 16 85:101.0 86:1059.0 87:458.0 89:659.0 90:823.0 91:1849.0 92:215.0 93:210.0 94:46.0 95:258.0 97:226.0 100:19804.0 101:2641.0 102:1366.0 103:1633.0 104:401.0 105:1066.0 107:424.0 113:79.0 115:546.0 116:116.0 117:900.0 118:715.0 119:703.0 120:181.0 121:365.0 123:63.0 124:32.0 125:60.0 128:317.0 129:136.0 130:2787.0 131:1381.0 132:2378.0 133:2406.0 135:1073.0 136:172.0 137:139.0 138:33.0 143:94.0 144:252.0 145:158.0 146:529.0 147:10139.0 148:2430.0 149:2353.0 150:476.0 151:422.0 152:115.0 155:37.0 157:84.0 159:227.0 160:438.0 161:90.0 162:242.0 163:1331.0 164:643.0 165:825.0 166:96.0 169:32.0 172:179.0 174:587.0 175:359.0 176:348.0 177:396.0 178:202.0 179:5455.0 180:1140.0 181:342.0 182:138.0 185:45.0 187:17.0 188:124.0 189:122.0 190:402.0 191:190.0 192:1175.0 193:407.0 194:72.0 195:66.0 196:16.0 197:40.0 202:114.0 203:494.0 204:170.0 206:77.0 207:709.0 208:34.0 209:152.0 210:62.0 212:13.0 216:31.0 218:45967.0 219:8644.0 220:3534.0 221:583.0 222:132.0 223:194.0 227:27.0 233:17.0 234:99.0 235:57.0 237:39.0 243:15.0 245:27.0 249:65.0 250:37.0 252:41.0 254:38.0 257:12.0 259:17.0 261:29.0 263:25.0 264:89.0 265:437.0 266:152.0 270:23.0 274:34.0 278:11.0 279:159.0 280:3024.0 281:509.0 282:52.0 283:76.0 284:7.0 285:27.0 287:28.0 290:38.0 292:141.0 303:18.0 308:31.0 318:26.0 323:43.0 324:39.0 328:22.0 330:21.0 334:25.0 335:30.0 345:20.0 348:7.0 353:42.0 354:686.0 355:345.0 356:187.0 357:73.0 358:53.0 359:18.0 364:52.0 366:59.0 367:39.0 368:41.0 369:20.0 370:17.0 371:40.0 372:25.0 376:41.0 377:30.0 379:22.0 380:36.0 381:55.0 382:278.0 383:92.0 384:26.0 385:40.0 391:21.0 398:10.0 400:21.0 418:43.0 419:35.0 423:25.0 424:41.0 426:26.0 438:53.0 440:18.0 442:36.0 464:34.0 466:24.0 474:19.0 476:15.0 483:16.0 484:13.0 6057 C00082 OUYCCCASQSFEME-QMMMGPOBSA-N urea 329351 189 145496 85:26969.0 86:19557.0 87:47732.0 88:7879.0 89:4417.0 90:6104.0 96:5422.0 97:6640.0 98:7305.0 99:249318.0 100:117208.0 101:34638.0 102:16748.0 103:4447.0 104:3511.0 105:5403.0 106:731.0 111:17086.0 112:4517.0 113:13173.0 114:22944.0 115:22710.0 116:7984.0 119:4134.0 122:137.0 123:416.0 124:576.0 125:2110.0 126:1363.0 127:6260.0 128:465.0 129:5096.0 130:73624.0 131:42829.0 132:33985.0 133:23230.0 134:4125.0 135:1538.0 137:47.0 138:971.0 139:5794.0 140:2095.0 141:18084.0 142:1773.0 143:2351.0 144:237.0 146:44781.0 147:629319.0 148:108861.0 149:41391.0 150:1858.0 151:1403.0 155:19998.0 156:4282.0 157:21028.0 158:3062.0 159:2856.0 164:452.0 165:473.0 166:74.0 168:172.0 169:101.0 170:922.0 171:808234.0 172:141794.0 173:90216.0 174:14241.0 175:7463.0 176:705.0 178:387.0 180:297.0 181:338.0 184:940.0 186:27711.0 187:7679.0 188:4536.0 189:235419.0 190:46456.0 191:21237.0 192:1640.0 193:781.0 194:162.0 204:8745.0 206:686.0 228:139.0 245:94.0 246:169.0 261:366.0 286:117.0 294:35.0 295:68.0 326:101.0 327:237.0 328:106.0 330:17.0 349:57.0 351:46.0 352:53.0 354:70.0 380:50.0 406:33.0 409:40.0 437:9.0 442:47.0 1176 C00086 XSQUKJJJFZCRTK-UHFFFAOYSA-N uric acid 730691 441 23 85:3006.0 86:5154.0 87:3017.0 88:706.0 89:685.0 91:208.0 92:147.0 93:161.0 94:85.0 95:336.0 96:306.0 97:450.0 98:2631.0 99:3540.0 100:32370.0 101:4842.0 102:2564.0 103:7632.0 104:909.0 105:1432.0 106:210.0 107:202.0 108:137.0 109:288.0 110:648.0 111:2136.0 112:611.0 113:1768.0 114:1646.0 115:2846.0 116:1906.0 117:4732.0 118:851.0 119:1234.0 120:212.0 121:150.0 122:111.0 123:193.0 124:531.0 125:1007.0 126:477.0 127:2119.0 128:1531.0 129:7588.0 130:4565.0 131:19581.0 132:4115.0 133:12725.0 134:1847.0 135:835.0 136:200.0 137:239.0 138:163.0 139:488.0 140:429.0 141:4257.0 142:1659.0 143:2837.0 144:1525.0 145:968.0 146:437.0 147:75237.0 148:11692.0 149:6445.0 150:708.0 151:565.0 152:422.0 153:429.0 154:424.0 155:1133.0 156:1317.0 157:2911.0 158:6123.0 159:1456.0 160:1629.0 161:605.0 162:245.0 163:143.0 164:134.0 165:151.0 166:164.0 167:635.0 168:736.0 169:1134.0 170:684.0 171:4443.0 172:6580.0 173:1792.0 174:4040.0 175:966.0 176:316.0 177:598.0 178:236.0 179:238.0 180:283.0 181:515.0 182:895.0 183:1008.0 184:1079.0 185:1067.0 186:411.0 187:280.0 188:1254.0 189:1532.0 190:937.0 191:7452.0 192:1440.0 193:840.0 194:218.0 195:694.0 196:382.0 197:808.0 198:996.0 199:2468.0 200:667.0 201:442.0 202:165.0 203:404.0 204:3918.0 205:1184.0 206:530.0 207:840.0 208:316.0 209:283.0 210:392.0 211:411.0 212:332.0 213:526.0 214:245.0 215:419.0 216:278.0 217:12551.0 218:2493.0 219:1206.0 220:284.0 221:1658.0 222:703.0 223:357.0 224:789.0 225:373.0 226:303.0 227:325.0 228:203.0 229:319.0 230:561.0 231:344.0 232:371.0 233:81.0 234:115.0 235:91.0 236:193.0 237:119.0 238:457.0 239:348.0 240:554.0 241:224.0 242:343.0 243:462.0 244:197.0 245:879.0 246:338.0 247:96.0 248:74.0 249:74.0 250:139.0 251:369.0 252:888.0 253:568.0 254:484.0 255:257.0 256:227.0 257:179.0 258:135.0 259:142.0 260:24.0 261:79.0 262:77.0 263:114.0 264:63.0 265:1882.0 266:690.0 267:832.0 268:357.0 269:307.0 270:203.0 271:198.0 272:122.0 273:141.0 274:51.0 275:69.0 276:112.0 277:240.0 278:209.0 279:733.0 280:380.0 281:309.0 282:222.0 283:217.0 284:262.0 285:155.0 286:143.0 288:59.0 289:80.0 290:94.0 291:908.0 292:366.0 293:810.0 294:1001.0 295:780.0 296:418.0 297:250.0 298:188.0 299:178.0 300:26.0 301:81.0 303:60.0 304:247.0 305:6305.0 306:1969.0 307:1067.0 308:738.0 309:446.0 310:543.0 311:449.0 312:302.0 313:128.0 314:194.0 315:110.0 316:89.0 317:201.0 318:3276.0 319:1370.0 320:578.0 321:219.0 322:61.0 323:166.0 324:410.0 325:443.0 326:1647.0 327:689.0 328:791.0 329:204.0 330:147.0 331:127.0 332:75.0 333:54.0 335:80.0 336:78.0 337:173.0 338:177.0 339:258.0 340:276.0 341:459.0 342:275.0 343:308.0 344:126.0 345:70.0 346:75.0 347:66.0 348:41.0 349:61.0 350:112.0 351:861.0 352:600.0 353:3664.0 354:1270.0 355:660.0 356:210.0 357:90.0 358:48.0 359:79.0 360:63.0 361:49.0 362:49.0 363:76.0 364:29.0 365:256.0 366:1113.0 367:8086.0 368:4869.0 369:2615.0 370:888.0 371:308.0 372:97.0 373:81.0 374:108.0 375:122.0 376:105.0 377:116.0 378:114.0 379:134.0 380:101.0 381:667.0 382:10168.0 383:5276.0 384:2459.0 385:812.0 386:279.0 387:107.0 388:65.0 391:32.0 392:36.0 393:226.0 394:130.0 395:97.0 396:65.0 397:62.0 398:72.0 399:119.0 400:127.0 401:114.0 402:87.0 403:47.0 404:56.0 405:28.0 406:50.0 407:53.0 408:68.0 409:93.0 410:42.0 411:124.0 413:134.0 414:130.0 415:109.0 416:103.0 417:121.0 418:85.0 419:123.0 420:104.0 422:80.0 423:81.0 424:104.0 425:376.0 426:193.0 427:198.0 428:82.0 429:98.0 430:80.0 431:88.0 432:402.0 433:366.0 434:245.0 435:139.0 436:83.0 437:56.0 438:112.0 439:288.0 440:3348.0 441:27585.0 442:14448.0 443:7230.0 444:2205.0 445:583.0 446:193.0 447:149.0 448:107.0 449:182.0 450:151.0 451:147.0 452:121.0 453:79.0 454:272.0 455:2957.0 456:18535.0 457:9579.0 458:4552.0 459:1391.0 460:431.0 461:127.0 463:37.0 470:17.0 474:34.0 476:29.0 478:32.0 480:20.0 482:51.0 485:21.0 488:38.0 490:17.0 493:20.0 495:31.0 497:14.0 499:29.0 1175 C00366 LEHOTFFKMJEONL-UHFFFAOYSA-N uridine 856709 224 4705 85:3400.0 86:2032.0 87:2033.0 88:833.0 89:4255.0 90:331.0 91:52.0 92:133.0 93:460.0 94:986.0 95:954.0 96:3055.0 97:2191.0 98:2262.0 99:22400.0 100:12813.0 101:9196.0 102:3886.0 103:26772.0 104:2353.0 105:1631.0 106:284.0 107:23.0 108:453.0 109:659.0 110:906.0 111:2680.0 112:1258.0 113:6338.0 114:1321.0 115:5904.0 116:4089.0 117:10224.0 118:1211.0 119:1686.0 120:424.0 121:176.0 122:293.0 123:108.0 124:992.0 125:1154.0 126:4324.0 127:2505.0 128:1142.0 129:15966.0 130:3954.0 131:6736.0 132:2135.0 133:14295.0 134:2023.0 135:1746.0 136:280.0 137:264.0 138:827.0 139:482.0 140:3142.0 141:2240.0 142:2137.0 143:9234.0 144:1590.0 145:4290.0 146:494.0 147:48291.0 148:10617.0 149:7293.0 150:1371.0 151:601.0 152:461.0 153:5138.0 154:2231.0 155:2309.0 156:1455.0 157:3027.0 158:831.0 159:1372.0 160:229.0 161:391.0 162:94.0 163:1397.0 164:274.0 165:155.0 166:373.0 167:5125.0 168:6221.0 169:36539.0 170:5888.0 171:3995.0 172:596.0 173:1122.0 174:1026.0 175:781.0 176:183.0 177:845.0 178:211.0 179:252.0 180:229.0 181:531.0 182:608.0 183:3615.0 184:1480.0 185:7177.0 186:1090.0 187:8.0 188:107.0 189:2009.0 190:535.0 191:5454.0 192:1177.0 193:947.0 194:265.0 195:756.0 196:7434.0 197:1846.0 198:650.0 199:341.0 200:147.0 201:660.0 202:293.0 203:1696.0 204:2026.0 205:562.0 206:317.0 207:516.0 208:331.0 209:1143.0 210:533.0 211:703.0 212:301.0 213:729.0 214:225.0 215:3775.0 216:1121.0 217:49747.0 218:13727.0 219:5455.0 220:1201.0 221:681.0 222:160.0 223:291.0 224:20914.0 225:4019.0 226:1397.0 227:571.0 228:174.0 229:888.0 230:3538.0 231:1932.0 232:557.0 233:181.0 234:65.0 235:136.0 236:170.0 237:217.0 238:245.0 239:541.0 240:241.0 241:15787.0 242:3691.0 243:23273.0 244:5655.0 245:25912.0 246:5999.0 247:2562.0 248:500.0 249:73.0 250:62.0 251:121.0 252:23.0 253:130.0 254:47.0 255:2259.0 256:1451.0 257:16067.0 258:20125.0 259:11132.0 260:3154.0 261:1192.0 262:260.0 263:764.0 264:129.0 265:383.0 267:241.0 269:319.0 270:314.0 271:285.0 272:67.0 273:36.0 274:89.0 275:36.0 276:26.0 277:5.0 278:22.0 280:6.0 282:80.0 283:870.0 284:329.0 285:1402.0 286:1379.0 287:501.0 288:210.0 289:62.0 290:48.0 291:136.0 292:15.0 293:49.0 294:17.0 295:97.0 296:9.0 297:195.0 298:183.0 299:1529.0 300:487.0 301:185.0 302:74.0 303:94.0 304:60.0 305:149.0 306:68.0 307:44.0 309:60.0 310:135.0 311:1114.0 312:379.0 313:959.0 314:1873.0 315:7706.0 316:2080.0 317:1023.0 318:243.0 319:422.0 320:80.0 321:60.0 322:7.0 323:419.0 324:192.0 325:68.0 326:147.0 327:92.0 328:5.0 329:199.0 330:241.0 331:118.0 332:87.0 333:249.0 334:10.0 335:14.0 337:263.0 338:66.0 339:493.0 340:127.0 341:137.0 343:16.0 344:20.0 345:1.0 347:47.0 348:2605.0 349:977.0 350:476.0 351:135.0 352:230.0 353:105.0 355:75.0 356:28.0 357:20.0 358:3.0 359:85.0 361:102.0 362:16.0 363:20.0 367:15.0 368:6.0 369:316.0 370:183.0 371:684.0 372:355.0 373:90.0 374:11.0 384:47.0 386:275.0 387:666.0 388:234.0 389:93.0 392:6.0 396:1.0 398:9.0 400:76.0 401:176.0 402:54.0 403:14.0 409:20.0 414:181.0 415:117.0 416:21.0 417:5.0 427:95.0 428:59.0 429:202.0 430:73.0 431:85.0 434:1.0 442:218.0 443:133.0 444:17.0 445:63.0 446:22.0 460:16.0 462:7.0 474:1.0 484:1.0 489:2.0 490:7.0 500:1.0 6029 C00299 DRTQHJPVMGBUCF-XVFCMESISA-N valine 313502 144 3 85:2124.0 86:7630.0 87:1944.0 88:1239.0 89:198.0 90:140.0 92:81.0 94:103.0 95:66.0 96:941.0 97:782.0 98:2720.0 99:1558.0 100:41058.0 101:6555.0 102:3952.0 103:6374.0 104:899.0 105:633.0 110:1390.0 111:263.0 112:2218.0 113:1055.0 114:6510.0 115:2943.0 116:1153.0 117:4102.0 118:1273.0 119:1387.0 120:34.0 121:95.0 122:89.0 123:66.0 124:112.0 125:82.0 126:230.0 128:5308.0 129:3668.0 130:4722.0 131:5210.0 132:8091.0 133:9781.0 134:1607.0 135:73.0 139:40.0 140:117.0 141:133.0 142:2087.0 143:1279.0 144:224917.0 145:29590.0 146:11099.0 147:45446.0 148:7550.0 149:4466.0 150:414.0 155:26.0 156:4524.0 157:783.0 158:944.0 159:1039.0 160:998.0 161:282.0 162:98.0 163:804.0 164:39.0 165:79.0 166:20.0 167:15.0 170:15.0 171:60.0 172:145.0 173:89.0 174:897.0 175:278.0 180:20.0 186:53.0 188:101.0 195:23.0 200:29.0 201:57.0 202:231.0 203:1515.0 204:150.0 205:131.0 212:25.0 214:41.0 215:32.0 216:75.0 218:30778.0 219:7053.0 220:2659.0 221:383.0 222:79.0 224:11.0 227:21.0 228:488.0 240:23.0 246:1200.0 247:282.0 248:110.0 260:54.0 261:24.0 270:21.0 273:18.0 274:30.0 289:16.0 299:18.0 306:21.0 318:28.0 347:15.0 354:36.0 359:23.0 360:23.0 363:25.0 364:19.0 366:27.0 368:18.0 375:23.0 385:25.0 390:17.0 391:26.0 403:18.0 408:28.0 424:15.0 448:14.0 454:21.0 459:17.0 474:16.0 482:20.0 486:21.0 496:31.0 6287 C00183 KZSNJWFQEVHDMF-BYPYZUCNSA-N xylose 543267 103 169 86:77.0 87:118.0 89:838.0 90:80.0 91:46.0 94:19.0 96:63.0 98:48.0 99:37.0 100:186.0 101:192.0 102:469.0 103:7719.0 104:659.0 105:379.0 106:26.0 112:23.0 114:254.0 115:75.0 117:652.0 118:60.0 119:80.0 120:23.0 121:17.0 124:30.0 127:70.0 128:49.0 129:515.0 130:102.0 131:344.0 133:894.0 134:104.0 135:66.0 137:49.0 142:48.0 143:43.0 144:51.0 145:65.0 147:2699.0 148:283.0 149:250.0 151:31.0 155:21.0 158:31.0 160:567.0 161:97.0 163:88.0 165:32.0 167:13.0 168:66.0 169:21.0 170:22.0 172:28.0 174:40.0 175:84.0 177:32.0 186:30.0 189:592.0 190:92.0 191:136.0 192:37.0 204:193.0 205:153.0 206:45.0 216:30.0 217:2261.0 218:416.0 219:145.0 221:41.0 232:19.0 233:86.0 234:53.0 259:39.0 262:45.0 263:19.0 277:127.0 278:31.0 280:13.0 306:12.0 307:531.0 308:161.0 309:44.0 319:27.0 320:22.0 322:17.0 323:30.0 333:14.0 339:12.0 343:39.0 345:16.0 360:15.0 367:17.0 368:19.0 378:21.0 383:16.0 387:17.0 389:16.0 396:18.0 411:17.0 430:14.0 432:13.0 477:18.0 487:15.0 488:20.0 490:30.0 497:21.0 135191 C00181 SRBFZHDQGSBBOR-IOVATXLUSA-N METABOLITES_END #END