#METABOLOMICS WORKBENCH saccenti_20191028_042650 DATATRACK_ID:1838 STUDY_ID:ST001270 ANALYSIS_ID:AN002110 PROJECT_ID:PR000855 VERSION 1 CREATED_ON October 28, 2019, 1:59 pm #PROJECT PR:PROJECT_TITLE Necrotizing soft-tissue infections (NSTIs) metabolomics PR:PROJECT_SUMMARY Necrotizing soft-tissue infections (NSTIs) have multiple causes, risk factors, PR:PROJECT_SUMMARY anatomical locations, and pathogenic mechanisms. In patients with NSTI, PR:PROJECT_SUMMARY circulating metabolites may serve as substrate having impact on bacterial PR:PROJECT_SUMMARY adaptation at the site of infection. Metabolic signatures associated with NSTI PR:PROJECT_SUMMARY may reveal potential be useful as diagnostic and prognostic markers, as well as PR:PROJECT_SUMMARY novel targets for therapy. This study used untargeted metabolomics analyses of PR:PROJECT_SUMMARY plasma from NSTI patients (n=34) and healthy (non-infected) controls (n=24) to PR:PROJECT_SUMMARY identify the metabolic signatures and connectivity patterns among metabolites PR:PROJECT_SUMMARY associated with NSTI. PR:INSTITUTE Wageningen University and Research PR:LAST_NAME Saccenti PR:FIRST_NAME Edoardo PR:ADDRESS Stippeneng 4, Wageningen, Gelderlad, 6708WE, Netherlands Antilles PR:EMAIL edoardo.saccenti@wur.nl PR:PHONE 0031631568602 #STUDY ST:STUDY_TITLE Necrotizing soft-tissue infections (NSTIs) metabolomics ST:STUDY_SUMMARY Necrotizing soft-tissue infections (NSTIs) have multiple causes, risk factors, ST:STUDY_SUMMARY anatomical locations, and pathogenic mechanisms. In patients with NSTI, ST:STUDY_SUMMARY circulating metabolites may serve as substrate having impact on bacterial ST:STUDY_SUMMARY adaptation at the site of infection. Metabolic signatures associated with NSTI ST:STUDY_SUMMARY may reveal potential be useful as diagnostic and prognostic markers, as well as ST:STUDY_SUMMARY novel targets for therapy. This study used untargeted metabolomics analyses of ST:STUDY_SUMMARY plasma from NSTI patients (n=34) and healthy (non-infected) controls (n=24) to ST:STUDY_SUMMARY identify the metabolic signatures and connectivity patterns among metabolites ST:STUDY_SUMMARY associated with NSTI. ST:INSTITUTE Wageningen University & Research ST:LAST_NAME Edoardo ST:FIRST_NAME Saccenti ST:ADDRESS Stippeneng 4, 6708 Wageningen, the Netherlands ST:EMAIL edoardo.saccenti@wur.nl ST:PHONE +31644482628 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS 2002 1_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=64; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 2023 3_1.cdf Category:NSTI | Bacterial sp:S. aureus Age (year)=68; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 2002 6_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=64; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 6016 11_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=41; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 2131 13_1.cdf Category:NSTI | Bacterial sp:S. aureus Age (year)=52; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 6016 16_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=41; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 6026 21_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=48; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 2136 23_1.cdf Category:NSTI | Bacterial sp:S. aureus Age (year)=67; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 6026 26_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=48; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 6025 31_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=37; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 2035 33_1.cdf Category:NSTI | Bacterial sp:S. aureus Age (year)=20; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 6025 36_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=37; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 5022 41_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=61; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 6007 43_1.cdf Category:NSTI | Bacterial sp:Gr. G strep Age (year)=57; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 5022 46_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=61; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 6007 48_1.cdf Category:NSTI | Bacterial sp:Gr. G strep Age (year)=57; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 6013 51_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=34; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 6013 55_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=34; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 2017 59_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=38; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 2017 63_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=38; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 5011 67_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=65; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 5005 69_1.cdf Category:NSTI | Bacterial sp:Gr. G strep Age (year)=71; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 6020 70_1.cdf Category:NSTI | Bacterial sp:Gr. G strep Age (year)=61; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 5011 71_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=65; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 5005 73_1.cdf Category:NSTI | Bacterial sp:Gr. G strep Age (year)=71; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 6020 74_1.cdf Category:NSTI | Bacterial sp:Gr. G strep Age (year)=61; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 2015 75_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=70; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 2015 77_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=70; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 2017 79_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=38; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 2017 81_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=38; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 6033 83_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=50; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 6033 85_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=50; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 4008 87_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=76; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 4008 89_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=76; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 5004 91_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=41; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 5004 93_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=41; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 5006 95_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=37; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 6017 97_1.cdf Category:NSTI | Bacterial sp:Gr. G strep Age (year)=72; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 5006 98_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=37; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 6017 100_1.cdf Category:NSTI | Bacterial sp:Gr. G strep Age (year)=72; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 2015 101_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=70; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 2016 102_1.cdf Category:NSTI | Bacterial sp:Polymicrob. Age (year)=77; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 4008 103_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=76; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 2015 106_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=70; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 2016 107_1.cdf Category:NSTI | Bacterial sp:Polymicrob. Age (year)=77; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 4008 108_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=76; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 5022 111_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=61; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 6007 112_1.cdf Category:NSTI | Bacterial sp:Gr. G strep Age (year)=57; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 2006 113_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=62; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 5022 116_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=61; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 6007 117_1.cdf Category:NSTI | Bacterial sp:Gr. G strep Age (year)=57; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 2006 118_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=62; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 5005 121_1.cdf Category:NSTI | Bacterial sp:Gr. G strep Age (year)=71; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 2002 122_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=64; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 2023 123_1.cdf Category:NSTI | Bacterial sp:S. aureus Age (year)=68; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 2010 124_1.cdf Category:NSTI | Bacterial sp:Polymicrob. Age (year)=66; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 5005 126_1.cdf Category:NSTI | Bacterial sp:Gr. G strep Age (year)=71; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 2002 127_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=64; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 2010 129_1.cdf Category:NSTI | Bacterial sp:Polymicrob. Age (year)=66; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 6017 131_1.cdf Category:NSTI | Bacterial sp:Gr. G strep Age (year)=72; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 5011 132_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=65; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 2136 133_1.cdf Category:NSTI | Bacterial sp:S. aureus Age (year)=67; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 6009 134_1.cdf Category:NSTI | Bacterial sp:Polymicrob. Age (year)=71; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 6017 136_1.cdf Category:NSTI | Bacterial sp:Gr. G strep Age (year)=72; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 5011 137_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=65; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 6009 139_1.cdf Category:NSTI | Bacterial sp:Polymicrob. Age (year)=71; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 5017 141_1.cdf Category:NSTI | Bacterial sp:S. anginous Age (year)=53; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 6016 142_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=41; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 2131 143_1.cdf Category:NSTI | Bacterial sp:S. aureus Age (year)=52; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 4002 144_1.cdf Category:NSTI | Bacterial sp:Polymicrob. Age (year)=58; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 5017 147_1.cdf Category:NSTI | Bacterial sp:S. anginous Age (year)=53; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 6016 148_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=41; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 4002 150_1.cdf Category:NSTI | Bacterial sp:Polymicrob. Age (year)=58; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 6012 153_1.cdf Category:NSTI | Bacterial sp:Polymicrob. Age (year)=46; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 6025 154_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=37; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 2035 155_1.cdf Category:NSTI | Bacterial sp:S. aureus Age (year)=20; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 6006 156_1.cdf Category:NSTI | Bacterial sp:Stap+Strep Age (year)=28; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 6012 159_1.cdf Category:NSTI | Bacterial sp:Polymicrob. Age (year)=46; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 6025 160_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=37; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 6006 162_1.cdf Category:NSTI | Bacterial sp:Stap+Strep Age (year)=28; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 6020 165_1.cdf Category:NSTI | Bacterial sp:Gr. G strep Age (year)=61; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 6026 166_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=48; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 6038 167_1.cdf Category:NSTI | Bacterial sp:S. aureus Age (year)=60; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 6020 170_1.cdf Category:NSTI | Bacterial sp:Gr. G strep Age (year)=61; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 6026 171_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=48; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 6038 172_1.cdf Category:NSTI | Bacterial sp:S. aureus Age (year)=60; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 4002 175_1.cdf Category:NSTI | Bacterial sp:Polymicrob. Age (year)=58; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 5006 176_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=37; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 5010 177_1.cdf Category:NSTI | Bacterial sp:Stap+Strep Age (year)=68; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 4002 180_1.cdf Category:NSTI | Bacterial sp:Polymicrob. Age (year)=58; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 5006 181_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=37; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 5010 182_1.cdf Category:NSTI | Bacterial sp:Stap+Strep Age (year)=68; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 5004 185_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=41; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 3005 186_1.cdf Category:NSTI | Bacterial sp:Stap+Strep Age (year)=65; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 2017 187_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=38; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 5004 189_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=41; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 3005 190_1.cdf Category:NSTI | Bacterial sp:Stap+Strep Age (year)=65; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 2017 191_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=38; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 6013 193_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=34; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 6037 194_1.cdf Category:NSTI | Bacterial sp:Gr. G strep Age (year)=80; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 3019 195_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=46; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 6013 198_1.cdf Category:NSTI | Bacterial sp:Gr. A strep Age (year)=34; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 1009 2_1.cdf Category:Surgery | Bacterial sp:None Age (year)=63; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 1009 7_1.cdf Category:Surgery | Bacterial sp:None Age (year)=63; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 1030 12_1.cdf Category:Surgery | Bacterial sp:None Age (year)=38; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 1030 17_1.cdf Category:Surgery | Bacterial sp:None Age (year)=38; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 1024 22_1.cdf Category:Surgery | Bacterial sp:None Age (year)=49; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 1024 27_1.cdf Category:Surgery | Bacterial sp:None Age (year)=49; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 1005 32_1.cdf Category:Surgery | Bacterial sp:None Age (year)=26; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 1005 37_1.cdf Category:Surgery | Bacterial sp:None Age (year)=26; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 1025 42_1.cdf Category:Surgery | Bacterial sp:None Age (year)=66; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 1025 47_1.cdf Category:Surgery | Bacterial sp:None Age (year)=66; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 1035 52_1.cdf Category:Surgery | Bacterial sp:None Age (year)=30; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 1035 56_1.cdf Category:Surgery | Bacterial sp:None Age (year)=30; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 1017 60_1.cdf Category:Surgery | Bacterial sp:None Age (year)=43; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 1017 64_1.cdf Category:Surgery | Bacterial sp:None Age (year)=43; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 1013 68_1.cdf Category:Surgery | Bacterial sp:None Age (year)=59; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 1013 72_1.cdf Category:Surgery | Bacterial sp:None Age (year)=59; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 1020 76_1.cdf Category:Surgery | Bacterial sp:None Age (year)=70; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 1020 78_1.cdf Category:Surgery | Bacterial sp:None Age (year)=70; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 1027 80_1.cdf Category:Surgery | Bacterial sp:None Age (year)=43; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 1027 82_1.cdf Category:Surgery | Bacterial sp:None Age (year)=43; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 1032 84_1.cdf Category:Surgery | Bacterial sp:None Age (year)=56; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 1032 86_1.cdf Category:Surgery | Bacterial sp:None Age (year)=56; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 1002 88_1.cdf Category:Surgery | Bacterial sp:None Age (year)=75; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 1002 90_1.cdf Category:Surgery | Bacterial sp:None Age (year)=75; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 1006 92_1.cdf Category:Surgery | Bacterial sp:None Age (year)=54; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 1006 94_1.cdf Category:Surgery | Bacterial sp:None Age (year)=54; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 1014 96_1.cdf Category:Surgery | Bacterial sp:None Age (year)=37; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 1014 99_1.cdf Category:Surgery | Bacterial sp:None Age (year)=37; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 1058 104_1.cdf Category:Surgery | Bacterial sp:None Age (year)=76; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 1058 109_1.cdf Category:Surgery | Bacterial sp:None Age (year)=76; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 1048 114_1.cdf Category:Surgery | Bacterial sp:None Age (year)=65; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 1048 119_1.cdf Category:Surgery | Bacterial sp:None Age (year)=65; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 1039 125_1.cdf Category:Surgery | Bacterial sp:None Age (year)=63; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 1039 130_1.cdf Category:Surgery | Bacterial sp:None Age (year)=63; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 1050 135_1.cdf Category:Surgery | Bacterial sp:None Age (year)=68; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 1050 140_1.cdf Category:Surgery | Bacterial sp:None Age (year)=68; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 1046 145_1.cdf Category:Surgery | Bacterial sp:None Age (year)=56; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 1046 151_1.cdf Category:Surgery | Bacterial sp:None Age (year)=56; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 1041 157_1.cdf Category:Surgery | Bacterial sp:None Age (year)=21; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 1041 163_1.cdf Category:Surgery | Bacterial sp:None Age (year)=21; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 1049 168_1.cdf Category:Surgery | Bacterial sp:None Age (year)=61; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 1049 173_1.cdf Category:Surgery | Bacterial sp:None Age (year)=61; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 1018 178_1.cdf Category:Surgery | Bacterial sp:None Age (year)=69; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 1018 183_1.cdf Category:Surgery | Bacterial sp:None Age (year)=69; Gender (F/M)=M SUBJECT_SAMPLE_FACTORS 1037 188_1.cdf Category:Surgery | Bacterial sp:None Age (year)=41; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 1037 192_1.cdf Category:Surgery | Bacterial sp:None Age (year)=41; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 1043 196_1.cdf Category:Surgery | Bacterial sp:None Age (year)=42; Gender (F/M)=F SUBJECT_SAMPLE_FACTORS 1043 199_1.cdf Category:Surgery | Bacterial sp:None Age (year)=42; Gender (F/M)=F #COLLECTION CO:COLLECTION_SUMMARY EDTA plasma samples from 34 NSTI patients prospectively enrolled in the FP7 CO:COLLECTION_SUMMARY project, INFECT (Clinicaltrials.gov, NCT01790698)3 were included in this study. CO:COLLECTION_SUMMARY The patients were enrolled at 5 different clinical sites; Rigshospitalet CO:COLLECTION_SUMMARY (Copenhagen, Denmark), Karolinska University Hospital (Stockholm, Sweden), CO:COLLECTION_SUMMARY Blekingesjukhuset (Karlskrona, Sweden), Sahlgrenska University Hospital CO:COLLECTION_SUMMARY (Gothenburg, Sweden) and Haukeland University Hospital (Bergen, Norway). CO:COLLECTION_SUMMARY Sampling was done following standardized operating procedures as reported in CO:COLLECTION_SUMMARY Madsen, M. B.; Skrede, S.; Bruun, T.; Arnell, P.; Rosén, A.; Nekludov, M.; CO:COLLECTION_SUMMARY Karlsson, Y.; Bergey, F.; Saccenti, E.; Martins dos Santos, V. A. P.; et al. CO:COLLECTION_SUMMARY Necrotizing Soft Tissue Infections - a Multicentre, Prospective Observational CO:COLLECTION_SUMMARY Study (INFECT): Protocol and Statistical Analysis Plan. Acta Anaesthesiol. CO:COLLECTION_SUMMARY Scand. 2018, 62 (2), 272–279. https://doi.org/10.1111/aas.13024. CO:SAMPLE_TYPE Blood (plasma) #TREATMENT TR:TREATMENT_SUMMARY Sample preparation was performed according to A et al (A et al. 2005). In TR:TREATMENT_SUMMARY detail, 900 uL of extraction buffer (90/10 v/v methanol:water) including TR:TREATMENT_SUMMARY internal standards were added to 100 uL of sample material. The sample was TR:TREATMENT_SUMMARY shaken at 30 Hz for 3 minutes in a mixer mill and proteins were precipitated at TR:TREATMENT_SUMMARY +4 °C on ice. The sample was centrifuged at +4 °C, 14 000 rpm, for 10 minutes. TR:TREATMENT_SUMMARY 200 uL of supernatant were transferred to a micro vial and solvents were TR:TREATMENT_SUMMARY evaporated. **** Derivatization was performed according to A et al (A et al. TR:TREATMENT_SUMMARY 2005). In detail 30 uL of methoxyamine (15 ug/uL in pyridine) were added to the TR:TREATMENT_SUMMARY dry sample and the sample was shaken vigorously for 10 minutes. The reaction was TR:TREATMENT_SUMMARY begun by keeping the sample at +70 °C for 1 hour before letting the reaction TR:TREATMENT_SUMMARY proceed in room temperature for 16 hours. 30 uL of MSTFA were thenceforth added, TR:TREATMENT_SUMMARY the sample was shaken and left to react for 1 hour in room temperature. 30 μL TR:TREATMENT_SUMMARY of methyl stearate (15 ng/uL in heptane) were added before analysis. *** TR:TREATMENT_SUMMARY REFERENCES A, J., et al. (2005), 'Extraction and GC/MS Analysis of the Human TR:TREATMENT_SUMMARY Blood Plasma Metabolome', Anal. Chem., 77 (24), 8086-94. TR:TREATMENT_PROTOCOL_FILENAME Analytical_parameters_Sleipner_10m_column_P0287_plasma.pdf #SAMPLEPREP SP:SAMPLEPREP_SUMMARY GCMS analysis was performed as described previously (A et al. 2005; Gullberg et SP:SAMPLEPREP_SUMMARY al. 2004). In detail, 1 μL of the derivatized sample was injected in splitless SP:SAMPLEPREP_SUMMARY mode by a CTC Combi Pal autosampler (CTC Analytics AG, Switzerland) into an SP:SAMPLEPREP_SUMMARY Agilent 6890 gas chromatograph equipped with a 10 m x 0.18 mm fused silica SP:SAMPLEPREP_SUMMARY capillary column with a chemically bonded 0.18 μm DB 5-MS UI stationary phase SP:SAMPLEPREP_SUMMARY (J&W Scientific). The injector temperature was 270 °C, the purge flow rate was SP:SAMPLEPREP_SUMMARY 20 mL min-1 and the purge was turned on after 60 seconds. The gas flow rate SP:SAMPLEPREP_SUMMARY through the column was 1 mL min-1, the column temperature was held at 70 °C for SP:SAMPLEPREP_SUMMARY 2 minutes, then increased by 40 °C min-1 to 320 °C, and held there for 2 SP:SAMPLEPREP_SUMMARY minutes. The column effluent was introduced into the ion source of a Pegasus III SP:SAMPLEPREP_SUMMARY time-of-flight mass spectrometer, GC/TOFMS (Leco Corp., St Joseph, MI, USA). The SP:SAMPLEPREP_SUMMARY transfer line and the ion source temperatures were 250 °C and 200 °C, SP:SAMPLEPREP_SUMMARY respectively. Ions were generated by a 70 eV electron beam at an ionization SP:SAMPLEPREP_SUMMARY current of 2.0 mA, and 30 spectra s-1 were recorded in the mass range m/z 50 - SP:SAMPLEPREP_SUMMARY 800. The acceleration voltage was turned on after a solvent delay of 150 SP:SAMPLEPREP_SUMMARY seconds. The detector voltage was 1500-2000 V. SP:SAMPLEPREP_PROTOCOL_ID Analytical_parameters_Sleipner_10m_column_P0287_plasma.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Leco Pegasus III GC CH:COLUMN_NAME Agilent DB 5-MS (10 m x 0.18 mm x 0.18 um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Leco Pegasus III GC TOF MS:INSTRUMENT_TYPE GC-TOF MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:MS_COMMENTS Raw data from MS-files were exported from the ChromaTOF software in NetCDF MS:MS_COMMENTS format to Matlab (Mathworks, Natick, MA, USA) format; data pre-processing, such MS:MS_COMMENTS as baseline correction, chromatogram alignment, data compression and MS:MS_COMMENTS Multivariate Curve Resolution were performed using in-house custom Matlab MS:MS_COMMENTS scripts. The extracted mass spectra were identified by comparisons of their MS:MS_COMMENTS retention index and mass spectra with libraries of retention time indices and MS:MS_COMMENTS mass spectra. Mass spectra and retention index comparison was performed using MS:MS_COMMENTS NIST MS 2.0 software. Annotation of mass spectra was based on reverse and MS:MS_COMMENTS forward searches in the library. Masses and ratio between masses indicative for MS:MS_COMMENTS a derivatized metabolite were especially notified. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples 1_1.cdf 3_1.cdf 6_1.cdf 11_1.cdf 13_1.cdf 16_1.cdf 21_1.cdf 23_1.cdf 26_1.cdf 31_1.cdf 33_1.cdf 36_1.cdf 41_1.cdf 43_1.cdf 46_1.cdf 48_1.cdf 51_1.cdf 55_1.cdf 59_1.cdf 63_1.cdf 67_1.cdf 69_1.cdf 70_1.cdf 71_1.cdf 73_1.cdf 74_1.cdf 75_1.cdf 77_1.cdf 79_1.cdf 81_1.cdf 83_1.cdf 85_1.cdf 87_1.cdf 89_1.cdf 91_1.cdf 93_1.cdf 95_1.cdf 97_1.cdf 98_1.cdf 100_1.cdf 101_1.cdf 102_1.cdf 103_1.cdf 106_1.cdf 107_1.cdf 108_1.cdf 111_1.cdf 112_1.cdf 113_1.cdf 116_1.cdf 117_1.cdf 118_1.cdf 121_1.cdf 122_1.cdf 123_1.cdf 124_1.cdf 126_1.cdf 127_1.cdf 129_1.cdf 131_1.cdf 132_1.cdf 133_1.cdf 134_1.cdf 136_1.cdf 137_1.cdf 139_1.cdf 141_1.cdf 142_1.cdf 143_1.cdf 144_1.cdf 147_1.cdf 148_1.cdf 150_1.cdf 153_1.cdf 154_1.cdf 155_1.cdf 156_1.cdf 159_1.cdf 160_1.cdf 162_1.cdf 165_1.cdf 166_1.cdf 167_1.cdf 170_1.cdf 171_1.cdf 172_1.cdf 175_1.cdf 176_1.cdf 177_1.cdf 180_1.cdf 181_1.cdf 182_1.cdf 185_1.cdf 186_1.cdf 187_1.cdf 189_1.cdf 190_1.cdf 191_1.cdf 193_1.cdf 194_1.cdf 195_1.cdf 198_1.cdf 2_1.cdf 7_1.cdf 12_1.cdf 17_1.cdf 22_1.cdf 27_1.cdf 32_1.cdf 37_1.cdf 42_1.cdf 47_1.cdf 52_1.cdf 56_1.cdf 60_1.cdf 64_1.cdf 68_1.cdf 72_1.cdf 76_1.cdf 78_1.cdf 80_1.cdf 82_1.cdf 84_1.cdf 86_1.cdf 88_1.cdf 90_1.cdf 92_1.cdf 94_1.cdf 96_1.cdf 99_1.cdf 104_1.cdf 109_1.cdf 114_1.cdf 119_1.cdf 125_1.cdf 130_1.cdf 135_1.cdf 140_1.cdf 145_1.cdf 151_1.cdf 157_1.cdf 163_1.cdf 168_1.cdf 173_1.cdf 178_1.cdf 183_1.cdf 188_1.cdf 192_1.cdf 196_1.cdf 199_1.cdf Factors Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:S. aureus Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:S. aureus Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:S. aureus Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:S. aureus Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Gr. G strep Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Gr. G strep Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Gr. G strep Category:NSTI | Bacterial sp:Gr. G strep Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Gr. G strep Category:NSTI | Bacterial sp:Gr. G strep Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Gr. G strep Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Gr. G strep Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Polymicrob. Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Polymicrob. Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Gr. G strep Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Gr. G strep Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Gr. G strep Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:S. aureus Category:NSTI | Bacterial sp:Polymicrob. Category:NSTI | Bacterial sp:Gr. G strep Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Polymicrob. Category:NSTI | Bacterial sp:Gr. G strep Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:S. aureus Category:NSTI | Bacterial sp:Polymicrob. Category:NSTI | Bacterial sp:Gr. G strep Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Polymicrob. Category:NSTI | Bacterial sp:S. anginous Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:S. aureus Category:NSTI | Bacterial sp:Polymicrob. Category:NSTI | Bacterial sp:S. anginous Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Polymicrob. Category:NSTI | Bacterial sp:Polymicrob. Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:S. aureus Category:NSTI | Bacterial sp:Stap+Strep Category:NSTI | Bacterial sp:Polymicrob. Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Stap+Strep Category:NSTI | Bacterial sp:Gr. G strep Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:S. aureus Category:NSTI | Bacterial sp:Gr. G strep Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:S. aureus Category:NSTI | Bacterial sp:Polymicrob. Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Stap+Strep Category:NSTI | Bacterial sp:Polymicrob. Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Stap+Strep Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Stap+Strep Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Stap+Strep Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Gr. G strep Category:NSTI | Bacterial sp:Gr. A strep Category:NSTI | Bacterial sp:Gr. A strep Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None Category:Surgery | Bacterial sp:None PYRUVIC ACID 791257.3774 328028.8715 469832.462 224887.4205 401068.1915 249052.3081 421245.8393 200601.7274 240966.7529 213706.4335 512251.8273 217797.0804 503304.1401 434422.5041 306032.8708 311194.2855 489262.4428 211128.471 237241.5492 202247.9356 176645.9314 247472.134 142215.788 162865.4557 138069.5694 142207.5816 190780.1131 303619.177 257115.6263 203426.6058 287195.5006 197631.8487 1018559.15 403834.109 498732.5149 332128.8392 308058.2233 875283.3541 251187.1618 344216.4338 174755.3631 107944.0343 865583.4926 312892.7786 391697.0319 450849.4487 505768.5342 370427.8353 882376.8244 259457.0076 316409.5021 412732.2095 226999.9654 748243.5795 310923.2963 201632.7285 131773.2102 416493.4327 286908.421 655308.8443 298144.7162 167862.8319 264167.5531 381011.7743 215051.2148 346421.5996 117070.6003 209733.2532 373121.7768 571523.7237 150795.7045 202119.896 280956.0867 182944.5786 197956.6705 483457.4708 203661.2207 83642.07108 175022.0226 93992.02195 142261.1174 378096.8498 152044.4444 147669.7561 169536.3752 186245.8585 573101.0335 236339.5119 561199.0158 295388.7272 241391.9433 331226.0574 444345.6165 330823.5665 230779.9685 296626.0686 249572.5131 192299.8951 469035.102 604970.2345 349391.9361 239082.2303 223591.8395 250430.3631 191513.7272 788859.6141 166251.1234 334554.2544 225752.2681 387538.6408 199947.0753 199978.0412 145955.0324 120099.5595 168974.1004 233076.9634 231050.191 223015.4057 267863.5984 189020.54 188398.8313 667024.1693 185633.5086 219696.4126 349156.2758 405870.2705 264817.2532 405735.2661 248988.5071 181677.1897 457505.3499 147751.7053 251190.3346 216356.7307 128804.9689 216266.4956 215445.5811 225738.6487 258004.9348 342953.2536 180752.0064 247421.5954 163977.784 166562.6667 153035.1052 206245.9406 211995.7255 271547.2314 212604.8809 449998.329 GLYCOLIC ACID 7172.773301 9685.394913 8697.300437 7107.545035 7525.851924 8140.962597 9008.228149 6843.592296 8478.361039 8118.649585 10926.15151 9099.299135 6640.348549 9625.847723 8525.156011 9689.561639 9728.711905 8268.448977 8431.522913 8056.626408 9697.594078 6773.442147 9540.729413 11035.20816 7503.618109 8527.46905 12707.53081 10499.66734 10318.27806 8911.75289 9467.298704 10088.74435 16701.42357 11813.44782 12497.01288 15985.64377 9739.171347 14377.94528 11855.98935 17758.07251 19654.37241 11277.1001 16475.51831 16275.20992 14611.16641 16615.2449 12013.63653 12948.39178 12256.74902 12218.22894 13350.30855 11285.16065 10504.64211 12028.66568 13106.01489 12085.7002 9518.571056 12442.22796 13224.57954 14320.99463 12055.98298 11085.82632 14037.3868 21024.00505 16286.35522 12815.59811 13695.03493 10746.31917 11760.43423 17950.19618 12238.15282 13133.21589 16978.43831 12156.17418 12907.06956 18362.1446 15798.75816 14343.83923 13686.82811 16774.65471 15936.68339 14005.67631 17958.28012 15711.15085 12849.29447 19629.12658 21157.04443 13708.82929 13831.26112 20073.65296 15521.10219 16736.01533 18739.71005 18758.20387 14830.23448 21716.07392 18506.19317 14381.66644 18556.26822 24318.70952 16510.00801 16912.55724 6197.854589 6017.441534 7564.357791 8060.471708 7693.708405 8452.167343 7082.249733 7489.388207 7907.24113 8209.923753 7676.672156 7627.983647 7179.234528 11318.20826 7159.438551 8803.491955 9147.977072 8070.423008 9864.387888 11936.62505 7198.278363 7031.497331 9428.450189 8626.967121 10741.77174 9192.342121 9671.506299 9174.627061 14093.59242 11208.73124 12173.03037 10619.50673 11994.17486 13119.88502 14124.42728 10953.5395 14461.3252 12839.33583 13924.33857 13822.99716 16284.7693 17272.71163 17234.26213 13736.03641 16489.88779 16515.42243 18380.3991 17681.83416 2-OXOBUTYRIC ACID 125909.1045 106141.7932 110751.1694 190121.6863 78007.71176 135387.2562 104244.6896 93093.11037 76197.73391 73800.25111 247229.8198 98294.25465 131598.328 81596.30244 75021.14431 86042.91658 67652.90467 42286.80034 101425.6847 60483.22288 58832.25738 116511.6551 82539.39697 76468.32623 82088.10095 89407.90254 56109.34649 34280.94588 102879.9013 58232.71437 108128.6395 102214.7503 148609.8102 117631.7783 114398.7685 55600.02064 153767.7537 138879.3855 93571.61462 102929.7319 59154.92958 88939.57726 127904.5974 38687.76756 77429.78492 152001.956 136311.391 89992.38538 168252.1702 70487.01318 106674.8547 81107.42118 121314.5345 137274.3957 108919.3795 129878.2921 79462.69867 97582.99748 66309.50259 126426.1091 160472.8387 91368.35472 112659.9164 134599.6246 98933.74805 52694.34238 89433.46707 186906.0055 75389.86055 140884.1325 113219.324 114548.3404 144311.167 86728.6349 80477.19498 255472.9553 76598.889 49159.99107 90298.34552 52146.69464 73713.08651 104794.8948 49335.6038 94755.99231 74991.32547 76428.56737 143458.066 125926.1915 148821.1688 150882.6061 111350.7525 80358.26615 160107.5871 160025.2023 101134.4171 58731.00973 69871.17298 60440.37578 70715.4519 85544.36317 192967.7897 25510.26809 48194.30915 96560.57899 66731.88484 170954.9248 45771.63231 68376.97139 58077.56379 99644.73563 51110.09321 50747.98952 103525.5626 106291.2443 39804.87973 83278.65038 117002.9571 70689.83225 48755.6347 53381.15557 65072.9851 133593.658 58887.47646 109999.6112 62312.31231 111437.2587 70042.85642 89629.52268 69452.12255 66298.63474 77633.74739 80010.30772 65971.73421 94949.8454 47421.08865 63446.53102 73986.68703 114085.886 84158.02606 93104.20057 47371.79786 72524.05711 40214.67189 50606.6186 64041.2097 78405.81271 45724.33864 90368.75942 48235.81626 110192.393 ALANINE 64218.22104 33596.11774 53990.03332 36238.43496 27438.71905 34188.13339 53918.15189 31472.58362 34609.34085 49124.02055 83247.33382 34911.3197 52346.51451 42161.92748 37479.14143 45837.64338 35827.11486 45812.94931 31507.80012 24901.29395 46125.16167 36029.77557 37574.84441 37202.68727 29029.66849 30435.47047 26414.70118 38421.15946 28456.50426 20015.7345 45264.69321 23798.91963 78327.21853 67678.07964 74895.93696 41666.90556 50873.05555 123617.9934 22576.33201 98494.88084 25633.43746 24498.12336 71488.87419 37050.69237 56173.30127 76459.11679 49100.36814 45733.15782 59834.3747 44177.98151 48443.47253 33176.82938 36671.5046 64194.35468 32767.10805 27454.69696 23040.26865 43055.46696 34836.27503 112898.5589 55286.69644 31703.0476 34044.79129 112146.251 52568.57074 20726.7087 29410.12524 33019.18173 24189.20083 32214.64114 26684.51661 29386.21736 59543.6061 27889.8571 48538.76853 83157.26447 57920.99161 9288.693836 36507.00558 20770.59651 25286.17348 54416.76803 47474.38626 29351.43765 28847.4439 29761.93859 34211.21407 40059.8738 66635.61336 58590.99186 36297.42248 32490.9539 71631.1854 23477.21585 29342.26498 42132.6216 21102.47501 23299.63851 31303.79009 76562.90917 61480.31727 26476.34147 62431.10302 62713.1025 66529.38526 130939.6615 36398.55971 72303.2156 42585.77917 118621.9664 56965.46929 28191.26747 36567.59004 21673.29851 51535.01109 29672.484 39262.26112 47271.48237 39299.90539 51177.63666 41243.19547 112579.6812 48667.36643 40522.75239 90516.05954 73807.88446 73758.2085 69443.56213 43740.58017 32536.20344 93570.90149 48719.11475 77322.49791 55892.55715 52392.3431 36884.27229 75862.02922 38376.0809 64154.6992 101846.7417 56928.63142 59269.813 53093.28356 50873.93232 34487.18173 41301.62491 50778.73651 88007.89198 48357.58221 80922.61064 GLYCINE 34749.39333 44010.96946 49413.92277 30924.41653 31042.96552 43487.29101 29192.77464 37011.67548 42556.62283 28126.67116 47124.09212 15952.13924 23364.51699 13176.66714 18588.70323 48153.00094 15148.66216 36493.71828 21431.17027 40447.35095 45308.25695 22936.52956 24736.74446 40342.35498 26898.37637 26336.72541 18860.24194 21890.75204 18488.09429 30295.60773 17789.3062 19541.94686 16160.66485 31837.86124 93892.37464 24955.99677 25338.90081 30820.20947 8390.588371 31325.14657 49871.82063 40932.26826 43858.74626 52558.50416 54682.13882 73641.59225 36242.14302 26309.97987 35188.51951 37403.47635 49687.85573 40786.05568 35206.30313 27741.31079 33020.34151 29533.8247 39837.30423 35105.10598 33341.6533 76796.27013 35485.70025 37555.50499 29158.41497 57478.53974 65187.37728 23156.54138 29314.89987 22680.18977 20809.38373 29473.13627 21393.44734 20375.11846 41062.57863 18065.49967 20876.85291 34903.13248 39076.61933 10526.82414 20686.54073 46962.1158 11058.4372 22431.99887 28841.77664 21480.34907 20906.7777 13439.75722 24892.49228 35706.1762 18673.18786 33659.05352 25628.4694 12905.77623 74738.17799 13857.75875 15474.01618 21330.87803 19906.14354 24769.04539 14192.41983 103375.1739 16712.43097 7977.804265 58311.50209 59659.71028 76783.85023 56069.58123 41587.613 56592.92662 17265.49298 62738.76534 53879.3936 21095.50627 28784.93905 11607.08925 48186.57302 24940.08144 23085.69872 29642.81639 10673.93845 26515.58423 10848.40604 32716.25357 25849.87367 22926.79134 54678.04761 31259.6738 28125.44113 16998.06532 9389.857139 10619.49315 91728.56967 65459.45127 81731.14463 63720.08375 60879.15173 20600.6723 32763.16169 17837.90122 30062.65595 37487.91245 34737.06313 21662.02281 32848.65745 27113.98693 11197.98499 15079.26162 13430.07856 17769.28294 10678.98741 25814.89015 HydroxyButyric acid-nTMS 11628.26927 16379.34208 12400.86826 18269.28313 7878.264353 12678.44817 9860.536786 14552.0563 6915.251834 7499.011835 33894.91588 7280.09077 18468.57307 5479.836006 6203.853979 6013.953061 6987.353837 2067.686442 10647.57544 6498.293754 4960.778495 11363.19415 10088.88564 9226.732416 7933.268509 8173.193733 6826.271091 2556.411326 11523.56798 6509.172879 12007.60213 10587.58682 22247.17589 10346.23757 14775.00709 3973.764326 13721.29268 14751.52023 10414.14638 10323.48394 6605.652071 15342.73297 16487.15875 2267.284831 5453.376444 10981.3601 18966.25197 5343.218563 10621.95936 5054.329239 6840.213289 7322.938578 9845.762204 12148.0122 14952.01581 27147.78649 8470.601859 11854.79428 8255.185119 11853.63097 18836.96186 15330.75428 14241.89179 12142.30559 11386.96666 4256.925318 10300.59864 17056.97329 6301.155735 16675.71546 9318.247251 11145.99503 17310.20157 7136.628683 7354.047891 32416.82673 7752.472298 7164.977393 5476.607998 4047.822177 10612.12219 8304.687362 4695.331347 8206.736654 4193.268563 5473.30973 18371.94108 10382.90549 17095.44114 18772.72381 8961.21345 7533.515313 12876.72642 16313.23179 10490.52195 3988.904494 8004.873316 5928.392913 8097.959184 7135.583061 19680.89335 3063.034292 3695.479874 8741.557376 3934.196191 9740.645177 4571.700452 2517.352913 3558.802028 4811.640675 2126.919829 4216.204315 9455.486171 13119.04021 1283.806621 7151.832461 11978.18227 5936.323177 3182.147031 5157.970187 4692.66321 8451.114836 4071.481694 12312.34067 3073.181878 8441.340259 4815.841629 5752.64936 4285.257063 5307.838262 3716.64002 6971.047446 4746.202497 8693.0587 3840.147851 6600.624785 3784.687203 11462.40657 4313.834211 7511.969622 2888.339322 7265.102117 3648.401023 3472.783906 6680.543166 8578.504996 2060.525448 5577.633415 2455.802944 8410.78415 5,6-Dihydrouracil-like 99495.49118 147144.1367 146578.0061 131090.2149 133707.6542 153746.1134 124988.4132 142608.3104 159258.7342 129413.0298 137731.5666 133107.3121 89812.78751 166980.8417 108789.1741 167928.6486 104446.4979 122363.8577 150081.4437 167749.0362 142595.5062 123058.2781 128604.7597 142126.5141 128223.5087 150128.5449 129295.3527 171842.8264 144497.7864 177463.3978 142873.5594 152663.9841 77228.10703 130368.2457 90914.14313 148870.8226 134894.5805 100465.7271 105910.9195 106146.4866 126861.0365 124803.694 61916.75244 176233.9309 131807.7563 123213.7244 86587.79105 162958.1314 112108.2944 105495.3231 167128.9917 164370.7396 111383.5326 94385.08394 136847.8351 92158.23201 123112.6422 133766.1283 124479.111 81439.95479 127830.7181 145605.4055 159784.7996 110221.4507 161108.6559 138876.1434 150367.837 127198.1373 120811.23 109315.9671 139670.0639 133303.1006 131334.9522 95945.56919 136332.3831 134792.8671 127861.4695 111393.0928 131986.9565 143402.5456 96039.82147 127742.815 147232.0136 140909.014 130472.4728 139840.762 77645.5215 114707.921 117448.3739 131275.578 96621.64551 105405.1558 90217.68956 168194.361 135976.3361 143348.815 163674.0518 175733.5877 95097.37609 85329.63228 151858.8054 70123.01182 152243.7274 139701.4036 143043.4262 136377.5121 144827.6875 160733.4262 124520.919 145205.6612 133310.5226 141302.8112 133680.0743 136975.1156 144761.943 137504.9447 117996.7875 154806.5731 131735.7672 157432.6065 129459.747 152389.1751 141288.696 139789.6105 131602.7985 141880.6149 114190.6122 123927.1173 124586.6915 126778.0031 160410.7736 155065.6359 166227.0033 153963.0658 151099.8169 114548.8128 148443.0741 150628.7557 131039.0907 150691.6437 154333.0922 131931.1751 145656.3548 138006.7345 164446.4268 161328.1494 114583.4044 138328.2234 105626.8386 126449.2858 3-HYDROXYBUTYRIC ACID 308095.5092 509703.1865 64415.90999 679427.6932 461873.1065 68513.09994 225670.3805 1604215.602 79935.96333 323181.7759 745077.9167 160868.2906 849368.0334 139022.7415 63047.75185 59193.61883 1115882.674 64995.75094 534726.9257 357739.253 540813.8812 1138086.714 778072.6265 88082.04305 722990.819 502803.6908 597328.2873 27016.54281 549825.6321 360029.9067 561616.4462 621010.3627 322559.2118 67935.44275 560855.6233 49398.28803 249225.1595 1449963.581 47239.89234 453030.9483 574554.7213 2385420.885 276078.8855 25387.8331 26255.46358 73254.47369 884147.5396 120084.292 53486.00114 56793.40489 57091.24678 30898.58182 1092173.497 294993.6386 500754.967 2652251.068 707972.6717 58119.98028 47591.37101 1373823.679 638708.1122 1729100.659 1018665.194 505720.856 126132.1235 41774.83944 1958563.026 651735.8092 441901.8548 462811.1339 829747.2217 57048.00609 166514.1453 1387055.481 309620.8666 744327.8556 84502.649 64723.85046 151786.1437 188436.4408 753263.534 216197.4604 202212.5727 491440.1277 57295.85936 46005.12608 467072.345 184014.5322 138112.5563 170213.8746 37316.29129 60025.73884 536499.0167 1304581.333 521196.0159 47696.109 269500.0338 358645.7357 1064682.216 148399.993 347554.7184 93758.73258 34833.58845 138802.3555 123661.0784 110815.1325 493589.7511 25893.02578 73963.63898 61010.88862 259357.8402 417438.4111 1452751.374 2572962.278 136547.5283 365275.7417 1148651.149 248030.3549 188839.6683 761671.6505 458471.9572 177966.2157 266316.7833 1387659.889 106872.6335 257065.1126 36906.20712 29250.67136 120897.3203 69489.33525 53427.62268 1033161.74 62986.58786 919772.7217 113741.1322 487848.1749 32389.70694 914552.5429 61870.25229 45212.15123 58013.50847 117308.4767 28347.58239 105365.2045 541677.3073 178707.8967 53807.85103 237877.0129 65499.83784 67178.52389 2-AMINOBUTYRIC ACID 207771.3532 502362.6057 581669.2653 754340.1044 93182.10271 737300.4771 218133.2274 636813.152 211498.2455 277789.5324 837765.4684 504000.5212 239000.0221 180663.1201 169991.0851 332767.8551 224050.3754 100219.3436 285141.421 274318.9574 474465.4285 438756.0527 521404.5168 553663.8882 514383.6778 460112.1024 471255.4347 123994.9706 311496.9599 279222.6488 350906.6198 750988.3144 248207.7341 578180.058 452932.3826 215797.0175 726732.7315 494684.4202 247810.6098 572557.8275 417632.1222 802605.0669 203092.0698 124799.8824 347713.4891 624110.7916 231200.6534 168192.1481 284122.5079 176755.7254 316124.8577 185976.1206 399577.8331 204101.6922 471292.9106 1110529.435 500144.1681 522592.1308 275111.4281 390178.0164 385491.5464 539619.3277 844900.5976 618185.5586 742328.9717 204349.5185 505639.2003 708976.3715 88706.65994 360680.2828 493625.8421 588974.3545 608789.6785 175624.1807 261843.7856 809571.7436 394716.0289 56669.6649 452264.7164 347302.7969 386623.8466 193727.2669 221336.739 443619.0197 158671.0618 137509.5901 356241.9815 598550.3609 587603.1627 630790.8033 474587.2079 218002.7586 406981.7296 243220.7592 288227.0195 190726.1613 211470.3427 266421.2077 234728.863 138397.8399 653594.9951 60091.58877 369382.8161 487760.0216 358897.1473 458522.6103 286001.1865 234149.2351 247538.3804 499141.2522 243315.9861 153005.284 842118.1637 379496.4166 229985.2772 353949.3892 416567.6242 397412.9864 222049.641 279912.9792 325085.1446 725603.9514 456283.9224 527181.7914 275938.4384 346617.6803 511929.781 357018.2784 615896.3019 407100.5627 410784.0364 369660.7549 439272.9937 370917.0258 379315.4875 202458.1596 346829.3807 297615.1253 363774.3277 487704.3091 365697.471 254354.9823 235238.7544 241479.5184 649709.3515 486886.2679 217133.3402 340275.4345 255202.6493 521592.5002 UREA 116753.0483 58926.4899 173094.8669 50697.98682 120040.5619 38732.33844 48189.1451 53230.7533 52788.31272 56511.42784 121279.9945 39889.57715 214528.0432 45267.03965 68792.14575 52370.52617 84160.91313 59716.57594 60283.45769 32390.72454 48218.65499 76543.67658 56837.89755 99994.34498 42461.33146 46504.42703 108075.3982 37351.00757 60006.90678 30491.45204 32207.37892 22816.6685 191670.2459 193175.067 167985.8174 81737.65473 59140.17702 229646.5109 39504.52927 204149.5785 137720.0514 206948.4913 231520.4872 41811.86803 116947.4446 170391.5428 285346.6542 60169.6466 253844.9156 233816.1266 41282.12809 84419.9208 75880.61833 174982.8299 92828.99641 207983.1933 50637.75584 204116.095 141184.406 250536.3097 141099.7825 89665.13207 88404.33221 204615.5754 154613.2459 46176.847 60408.88848 63856.42007 146546.334 188813.4512 57615.01699 46596.20114 172366.5194 52254.99908 76216.07754 150416.7556 67780.39335 22608.10248 54611.83412 32312.25069 52311.35675 115824.9158 121042.7132 45852.9128 58237.91349 165623.4549 211621.5253 54219.25044 218805.7616 177416.4086 56848.63699 63686.30936 174113.3495 188602.3814 71104.12814 94135.23231 42165.46714 29567.21114 141290.379 196198.274 188294.3267 24984.45956 52479.08133 39096.79377 55187.69715 36140.68879 43871.40734 31107.75333 25143.51458 45521.70804 82767.20327 59525.71323 47863.3036 49309.25128 56345.41903 22468.29552 81816.47908 54187.49287 41003.95125 57475.72489 54900.66933 77517.70227 62762.21471 63995.51228 62730.66545 56729.66229 84077.0625 65519.33239 57179.43496 58258.09125 40774.19752 46390.17735 66330.31215 69943.15 74904.52267 59209.63546 71883.1225 85454.49216 57581.92404 72093.68145 46376.1607 36526.5849 87376.67996 79400.78129 84923.5918 67531.92285 39967.37265 48161.24747 37258.10398 55284.61374 BETA-ALANINE (2TMS) 12099.82324 12981.14087 12461.40206 7350.796619 7356.218233 10327.84983 5843.972143 8940.460229 5747.350512 4833.87198 11881.14829 4916.368532 10105.93595 3271.634113 6654.742039 5438.130704 5812.237023 5107.489837 2848.010926 2739.893549 4693.702723 4680.924399 3545.868026 8898.17569 3716.475962 5011.272396 4074.587191 3708.882599 3765.327959 2916.462081 7146.882355 4109.800463 8693.019814 8692.619451 8046.060054 5156.548312 4540.241715 17819.5804 2888.89532 13645.83029 7078.180279 5570.02815 10907.70965 6852.075282 4565.603111 13300.57864 11754.99236 4194.532823 4600.305256 9208.071087 7005.571865 4722.240638 6137.258967 10020.04121 10483.74691 24144.40637 3911.067365 11826.37943 10914.00725 21021.19243 10555.26974 8718.586074 26465.76598 19078.914 13169.27449 6913.817609 5581.136085 6034.045086 8474.774453 8836.847437 4724.477457 6881.435357 7626.459144 3876.47481 4384.264538 12547.72237 7187.625951 2840.878221 5584.521457 4753.971731 4223.226881 5341.371834 8740.173123 4963.642825 4320.495027 12404.31227 8877.999525 5201.013433 7011.477779 6094.812091 5862.178694 4892.687516 7940.981432 6348.993367 2922.258398 5812.320441 4753.739593 3738.229125 5191.836735 7217.634701 4505.898397 3096.111184 7601.507717 8153.242754 5753.269941 5695.872854 3383.399024 5724.690717 2505.962297 4046.899511 4023.156605 3029.038912 5356.00737 3736.756783 2882.120085 4414.776033 4529.278551 5925.482141 2414.157716 4470.315492 3278.559325 8398.414505 3507.097006 3991.180081 15394.19855 3006.384022 36601.29981 2340.09991 2347.464285 2795.406962 6632.025581 6181.597696 5492.7894 5559.004699 5492.358889 3438.097614 5223.179552 4792.61322 5720.543388 8754.333829 6509.845551 4709.160371 3895.750245 3519.248309 3679.021415 4407.13893 4909.450564 5121.938916 3741.742391 5724.542065 3-HYDROXYISOVALERIC ACID 35248.50954 63079.91509 48242.37977 24619.23866 22444.8534 27719.10105 17466.30793 64538.53369 17034.70032 19537.18989 47243.03576 27968.36065 36885.72629 15264.51159 28911.6968 20232.5127 17018.85301 18134.89056 18557.97057 7835.920849 18188.58797 32681.96955 18592.33481 22039.31371 21763.48876 20394.27961 28932.10335 13583.82481 20232.90572 8357.139669 33383.60902 38365.11961 30351.82952 68215.05454 28245.12752 19517.94243 26655.68853 49513.85593 28857.11805 57394.62707 26013.4086 47288.13769 24376.92986 14274.34024 12375.65918 74669.05729 35644.36132 13621.31149 12101.13994 29695.38426 18381.1635 10605.90536 29271.2005 34111.14989 60547.05527 89012.83977 21388.41444 43180.14439 25738.99091 43067.5332 30754.39048 59032.79827 163383.0296 64065.69685 31169.12904 29971.27843 20270.23104 23730.60381 20758.30492 40393.25874 18379.10981 22761.76024 29906.6733 15349.29796 18129.41847 47511.91577 15167.32186 12643.29653 21880.04012 12432.84374 17963.60105 15705.63106 21886.76032 20170.47538 12467.03678 28550.88854 41040.62723 20925.95248 26994.8762 30413.17088 24201.22806 16781.60654 25872.35891 26127.53992 19377.54535 18120.52377 21223.74388 7262.79734 16772.59475 20287.70447 18839.40093 20842.43423 12872.46722 14903.40852 13294.81088 11024.0942 10633.03631 9715.270564 15708.10513 16366.96041 16074.96647 15564.09187 22595.77498 23189.61612 7695.392389 12018.03374 31091.96479 18584.38891 9172.463687 11880.5228 12158.36612 16407.18294 14563.23482 15228.80137 10428.36315 9605.777016 13760.91879 13147.18027 20897.32026 18013.39091 10479.6458 11964.22616 11610.23719 12199.01152 13051.00507 12684.55499 14752.03873 16871.17104 12273.91184 12319.2764 15073.37502 12540.71755 11951.05209 12405.99563 18853.96442 12723.80002 13610.26795 13546.96232 9676.978839 13283.12715 VALINE 19938.28455 18243.16863 32962.18166 32185.4521 16870.72786 44104.26199 18018.26204 55175.70764 26195.96167 34126.57816 44175.78376 39379.80793 18822.98301 18987.89831 16714.28898 20302.04813 14719.76195 21305.03686 22640.23151 20774.2747 37719.8336 29141.812 34294.34022 24616.30682 30631.24689 33548.79902 26452.99723 21617.85767 23394.17339 21424.02803 26103.02649 33132.5102 16202.58012 34359.7792 20540.29421 25680.68846 37504.04329 25794.88142 16668.30666 30780.2701 25758.26772 29502.69149 15467.08817 24669.43085 22581.34316 37498.6902 21060.85536 17746.7815 12727.15349 20151.91787 20538.61362 18600.26399 26822.28673 19841.3592 18407.94254 28401.24877 28201.3722 29491.722 17423.78321 22090.98615 24103.78131 53448.1652 36697.47953 33926.08541 34156.42464 8854.73493 39566.14389 29538.22632 14865.77966 16267.68013 37359.93551 36271.72251 42310.05529 15645.89129 32462.37172 42643.04854 25329.88312 10809.94609 39568.46346 28057.48346 23983.65053 18801.74638 28916.70214 34262.61783 21281.51746 41381.42678 16980.87432 32932.97959 21163.42399 42672.46679 31901.96702 17749.40991 18281.80737 18470.59441 22321.92488 24418.27262 19346.61462 19730.44138 13850.14577 15245.31113 27313.03396 11814.72378 40693.84026 41260.12834 40876.96581 32337.58525 22559.51787 20524.24686 18498.10045 40368.06773 25004.27702 19183.52685 45712.74844 28961.22965 24989.83152 25026.75974 28411.85786 28756.70433 20169.18025 23351.70066 21400.70593 40926.29242 33060.81113 36767.06638 26453.08352 26001.53128 34085.24983 26576.18896 41428.03107 29081.06517 32548.88698 37381.23389 29850.26218 32576.14491 32703.2512 15395.71678 29927.09564 29076.35937 34214.02828 32789.68844 34023.72731 25427.28291 33833.51582 30017.15167 26043.50691 23138.04615 27911.1672 33313.90233 25894.60987 41517.47901 Ethanolamine-like 11119.56619 11108.72526 10603.80935 11498.17561 11297.85423 11062.10638 10299.33127 9206.884448 10205.69714 8775.488851 8142.180748 9851.738047 10839.63641 8755.317161 9722.952431 9855.64214 9221.354348 7848.710352 9070.19832 9471.12193 7881.254864 8161.041589 8837.965019 8481.400636 9876.871241 9872.811206 8185.780902 8437.172273 7807.493291 7686.470562 7814.278295 8932.311763 7992.362107 8759.365492 7304.141959 7990.528555 6776.840062 8311.352926 8061.818077 6339.001838 6043.002503 7773.223369 6952.408959 7430.839238 6641.607884 6861.60366 7713.751346 7244.511868 8892.96957 7990.088139 6534.659397 7976.880006 6737.96853 6870.869316 6334.978167 8376.367307 7499.638132 7883.673055 6316.039698 6628.99124 7464.981409 6955.263419 6645.824396 6466.540038 7017.906991 6087.556544 7709.771633 6086.565788 7978.140731 8679.00661 6781.251799 7280.274885 6821.91861 7308.652814 6973.204105 5379.881909 5765.287943 6444.797257 6585.653375 6781.341511 6047.799644 6192.818235 6967.503902 6672.345419 5855.308813 6143.905253 6957.70967 6053.109613 6379.065296 5838.373312 5236.950347 6580.716648 7200.105186 6207.23049 7258.000476 7275.598627 7061.796359 7084.281698 6142.274052 5880.367545 6890.942337 4888.536576 10563.69984 10366.02497 10260.73961 11737.59252 9330.192725 9108.50883 8751.692813 9695.372336 9994.977953 9342.626712 9616.900092 8754.578155 8685.888439 8859.220477 8288.352716 8269.998859 7924.759308 8056.423524 7364.373814 8817.213947 8842.905895 9225.368931 8541.149845 7466.386115 7780.218291 8024.024718 8088.102651 8337.149961 7528.594269 7386.994088 7601.011466 7330.84995 6974.37757 6114.219197 6797.106878 6575.406713 7680.621015 7488.973797 6304.535486 7576.480051 5955.670027 6636.952394 5640.971821 5775.868421 7113.786478 5910.57626 7228.572892 6337.042137 LEUCINE 1369224.363 1041079.645 1680723.96 2095878.64 851564.8865 2260954.289 1343110.204 2974798.456 1785698.673 2053955.567 2588254.459 2116179.608 999478.0609 718656.5031 1031076.988 1131612.762 1091707.929 1299134.684 1324295.974 1573441.959 2014823.545 1484849.816 1806248.981 1786770.644 1968563.159 1977250.665 1441363.114 1362219.353 1379456.855 1548293.755 1792746.489 2456030.206 822473.8288 1792449.279 1079579.746 1454092.157 2029906.784 1418705.234 973667.1201 1869924.452 1350011.265 1653795.866 845782.483 1388046.84 952682.7941 1826588.35 1035189.219 709130.4579 780408.1608 1167783.451 1092301.839 1057965.127 1394454.235 1237629.058 930683.8487 1474055.796 1863432.823 1444338.775 1075399.061 1367868.324 1432038.211 2722024.612 1751497.059 1913155.151 2035802.794 534053.0435 2203810.757 2059168.656 774076.5813 803624.7418 2035422.929 1845329.333 1943164.916 1323296.813 1857275.371 2503717.602 1600728.401 554922.6395 2007127.567 2111841.407 1507109.821 1270052.474 1657098.907 1830766.237 1420067.083 1815324.244 853036.9446 1930085.09 1335688.607 1979630.096 1704661.222 1201747.471 1077330.673 1079237.864 1262512.053 1388265.22 1268415.383 1449533.07 1012559.767 974179.3381 1445689.492 865188.8519 1787999.371 2075512.738 2216231.34 1836716.696 1080281.128 1115809.448 1264921.322 2626892.244 1003297.995 962440.0334 2031057.234 1434746.489 1395214.798 1778653.287 1522201.411 1639984.024 1051356.781 1279333.401 1081375.148 1899746.029 1166119.512 1761376.196 1064283.305 1230388.825 1560787.226 1141981.462 1858335.71 1265794.295 1697195.917 2074576.929 1226333.556 1671450.223 1496072.709 811101.8066 1304686.05 1557721.237 1593894.095 1802031.298 1739437.614 1901984.316 1423254.231 1389979.177 1265867.893 1218192.484 1277032.957 1970017.208 1262158.671 2010762.254 ISOLEUCINE 4803.619042 6063.878084 9039.71384 13016.38015 4316.582789 18419.33257 7258.467409 22236.92766 11465.16381 7833.825478 15718.94824 20253.9617 4006.878096 3297.46425 5079.776899 11009.01087 5501.313434 8624.451641 7954.055673 9693.574498 13809.55314 7572.312499 11452.24856 12706.26689 14700.26231 12886.69405 9187.673177 9367.493995 7762.202923 8950.252198 11007.0607 15241.97994 5088.306675 16178.39834 8087.185102 10889.86865 13043.7851 4982.838728 8706.624606 8430.417408 7550.09956 5655.834856 6804.146449 10741.73654 7188.120159 17926.2088 3802.720203 3804.35745 3459.768196 5135.328105 10703.37308 7468.191927 7619.162808 4742.898319 6782.278391 8294.798366 13874.88058 8976.775204 7032.15071 5050.57926 6931.81021 20628.30769 9256.201261 10346.57679 11783.59449 5142.75267 11911.30105 12394.88565 3537.976787 2487.392324 13798.58352 15534.39264 11948.15833 5343.425416 7301.026226 16506.60406 11323.21244 4481.657441 19193.93339 13933.91593 8356.265754 6870.332176 14162.05478 13311.9722 9061.993986 11456.95402 3851.271086 10851.97667 5336.988068 11689.04163 16236.49071 8098.500107 7975.281259 7591.606238 7251.761183 10212.64445 9473.636712 8902.351944 4882.215743 3430.456871 10749.20957 5502.740249 12134.33928 14077.40804 13977.03484 12233.04382 8664.673437 7747.426575 7292.577989 17656.52395 8364.744124 7305.499548 16198.4576 10515.4279 9271.936709 11861.54741 7478.985396 10593.40409 6257.999889 10226.34367 7563.091438 18070.04659 8460.495709 15160.48587 8866.475171 10462.85535 14797.03901 8317.981 16255.34639 10676.19733 10839.99508 14152.49356 10146.49441 13217.92905 10750.19154 5014.313034 8780.797049 12765.64561 11616.85611 12611.73613 10949.6757 11302.67429 10434.0525 11462.94034 10476.75686 7314.626419 10096.29049 12196.1336 8482.648352 13678.40001 PROLINE 40260.64292 104043.6079 248886.8507 52421.32142 40513.03237 101602.292 64915.10019 127432.4876 54076.13512 69523.23932 178912.4989 125746.8743 39273.70842 38477.56076 38271.76721 61610.11884 80303.13597 135586.4857 109396.5329 67666.92678 137253.9907 436862.0017 58305.26961 77398.01169 68006.87441 71739.90428 325039.9856 163950.3152 114251.1804 66655.13547 61497.66301 87672.80344 209823.6971 168369.5927 303418.3807 122013.6568 112189.8433 77502.73146 51339.10225 71068.45959 329989.1002 275818.5589 341932.5589 181459.955 232364.7784 173121.7473 55442.1809 38150.41526 514407.8508 42751.80147 61116.17039 41716.03874 430563.0428 34588.53598 99828.41658 72661.49477 68580.60967 212554.1477 252000.9509 73545.06923 48290.5783 126135.9194 125954.5035 78792.81483 97419.40176 52558.69638 93540.9324 49786.70759 38200.79511 49662.76915 82420.6829 82562.10792 81804.51128 43490.07302 65241.73318 184596.0494 73976.76361 15616.37882 124704.5576 61917.49867 42919.6633 64282.73427 62908.47169 69746.54339 42693.1529 76970.1585 50102.16203 96953.72628 505516.1417 77833.85343 111127.4146 84916.81046 302184.3273 36371.22039 103114.5421 118485.9063 59359.13634 63867.31825 76219.24198 68845.98151 106297.7391 83697.65439 95078.74373 85456.21074 186235.1619 176997.2502 87762.19874 93921.75843 90646.08526 221573.083 125338.7123 63947.60018 65046.54917 35863.80433 114385.3941 65794.06632 450944.7349 113023.5079 66270.2432 81324.12727 65332.50018 160848.6996 124345.5511 95699.45625 147786.9174 95087.22259 113939.9107 85133.55086 92826.09328 66366.24357 193550.6088 155100.8034 97849.73362 78668.46834 87920.43653 43981.9929 110440.0196 57497.28858 96445.24536 108195.3584 133720.4284 106753.7989 115213.1118 100442.2723 77710.72747 61805.3627 96089.83323 102559.8484 76251.08821 106502.4114 GLYCERIC ACID 9958.375026 11653.64606 15685.65838 7268.036621 18084.75425 10896.7215 9493.327796 10205.27324 10443.43624 8969.907461 18779.32219 13922.4217 13191.48642 14329.33974 18864.47071 14590.71788 7885.219797 9389.604722 8369.68167 10001.45584 10829.49704 7613.473502 8217.424059 10109.24935 6372.569083 8301.970268 10961.73211 10322.25781 8909.306038 11433.99322 13237.50014 8628.447801 10417.95733 11091.01514 11597.27463 13406.63001 10266.48043 31182.74823 9970.804272 33868.34291 10645.27502 8144.408366 8665.067637 11715.83608 9625.410348 12690.81743 14674.23265 15459.93471 12074.43003 17683.74443 28434.29992 8688.699772 6719.405856 9696.826058 12001.31942 13126.44946 6540.283125 18381.51875 14706.02603 26478.01639 11474.10729 10259.5912 12130.06635 46841.03347 14318.1246 16883.02007 11036.08113 7400.056022 16966.04798 13843.64243 11204.77918 9194.111594 12276.65077 6954.846632 9714.133409 18984.468 9448.208789 7836.63441 10602.96645 10367.28424 9853.051361 9387.716608 15400.13055 8564.921109 7016.36595 21256.92901 14346.70943 7897.700655 11935.69577 12493.29922 8788.488963 12369.82554 10873.67946 9681.891105 8907.091241 14750.64248 10214.55001 10940.49293 8733.067055 17147.51256 11583.40009 13023.99215 15638.74083 15726.58822 16704.31067 17583.70583 6617.658288 7840.872604 24113.41547 15756.26903 22791.26495 20695.75193 22487.49721 22883.12128 10741.05603 9805.974404 7351.359635 10428.2951 25469.25817 22089.34471 15989.29852 20553.56652 10995.45855 10685.40437 15206.69583 14156.02571 14400.11745 10039.08059 16802.83395 13883.26027 18851.01464 20846.44535 27019.1662 21250.59041 18715.78461 18481.34554 27071.67104 18174.71493 14154.16135 16264.72912 12883.62069 19694.62557 9943.416029 8474.757209 50523.7154 39695.00853 19559.82061 24759.26102 32116.96928 19714.68905 FUMARIC ACID 54903.98155 36083.87833 43817.29799 36994.81426 47377.25031 40258.2726 44073.26484 49560.08355 37966.54025 41902.27627 96762.66434 53760.29446 56618.23248 44126.66659 56106.70446 52940.02712 55773.29893 71231.53954 56274.52407 72411.22279 106403.0996 120080.165 58041.0302 86451.13496 66479.35417 69062.21572 71710.48185 59028.63136 77996.80703 93324.55475 116589.8719 77469.408 91737.51727 73851.1864 81458.16082 88937.55841 63893.31608 227249.4509 67098.08121 168984.0446 71168.47214 93628.69771 101321.4968 73695.94375 89685.50815 80758.17024 94372.56596 78105.31784 88236.90737 91166.92366 90175.54371 79741.67807 84120.0728 90604.27621 112393.6479 134806.4645 90035.0288 97115.02218 91845.84299 200465.1031 109224.0956 102646.151 98440.94331 136747.6229 115596.0326 86236.05942 85825.93498 84191.85229 116612.9211 113860.8874 104260.9547 97358.70557 121557.0054 110481.6082 93074.11631 178872.9222 94190.90288 97114.45009 122366.8236 100245.5671 104935.4809 120039.2523 107730.9493 135825.2148 103315.9843 112737.3368 161070.9195 96017.97409 175119.1372 149105.6844 141243.2675 130712.3194 117749.5884 134417.4596 134332.5657 154522.4095 128682.6253 121590.3512 136652.4781 172884.5516 123678.5939 106087.2888 42948.15559 37674.612 58601.09863 47187.79906 74490.58111 54082.65653 45109.71824 65853.6726 89656.2381 66506.75566 71359.62695 69589.04409 69249.93842 65524.14194 65156.90715 111286.0892 74819.41121 104731.8259 110678.3983 92630.36324 95512.87799 116181.8858 106874.8096 93882.02504 110305.8672 106409.864 82633.7688 105737.4815 95197.39269 95505.22965 84441.80166 102218.6108 106388.9393 109559.4436 104318.935 127198.0067 121997.7821 125622.0666 129067.1224 113488.6393 116580.9076 129944.8737 169336.4351 120229.4251 120572.8545 150775.4654 119642.4406 156442.1985 2,3-Dihydroxybutanoic acid-like 10703.1367 11530.20282 31330.21493 7384.682411 7440.096147 7931.436809 9530.086615 7205.537941 4803.931994 7318.816992 26009.58444 9196.475589 15573.58015 6328.383473 15767.93837 6241.523573 5804.100704 5237.832748 6889.969829 5956.13841 8411.487058 13040.43274 7523.514497 8551.522897 6422.708154 6296.156085 9267.081165 4019.553671 6845.072974 6582.823729 11561.7507 6606.217617 17645.29333 9973.421847 10979.83205 6557.771802 9067.544917 40902.3187 10453.50621 29264.06674 8587.104121 13758.70413 15624.54051 6285.560299 8494.43287 12698.65294 17986.12673 9123.964796 9417.628541 17274.35816 8027.679588 6856.440268 10982.67561 12934.46075 15971.45799 44235.59927 8472.917813 31324.77022 11560.58715 35200.90421 16832.89292 10769.57189 9237.983863 28704.04293 13243.67717 7780.772474 11604.72179 11598.90524 10841.01567 29169.76844 11051.41936 10346.57178 16053.36298 9669.535713 9715.507412 32583.4104 10781.73099 7822.375689 12051.11814 10399.70947 9334.458756 14087.35405 10693.9123 10733.96928 8433.379598 11603.57575 32521.97672 9796.715904 24511.20905 17138.07296 12199.90807 11806.39316 12406.81881 12431.37918 10736.69045 11502.26397 9387.902443 9730.218235 10915.4519 15293.61103 21490.469 6610.245853 4112.340652 4676.174101 5850.811995 7962.350547 6786.7695 6113.065445 5518.86962 6579.311618 6091.025988 4628.148972 8228.305589 7290.114461 3908.707085 4978.475858 10502.47748 10873.55928 5882.352941 8425.449943 9494.536673 9102.019992 7846.002099 9784.667337 5994.581538 7324.274155 8981.778965 9475.903093 10003.20056 10674.0164 7194.687 6920.115204 5946.867999 7391.717186 8220.11545 8433.999691 9334.063337 12147.7356 9577.488217 12556.31029 10392.07223 9571.711717 7198.656599 8988.85428 14649.6184 10834.7833 8082.375544 11344.71916 11162.0682 12823.89615 SERINE 3190.628838 2539.294961 4028.249106 3810.336377 2002.428704 6681.612432 4359.053071 8379.991138 5024.870332 4856.541654 10157.32739 5757.84062 2234.275478 3212.279757 4540.882803 5137.002046 2343.259642 7461.126806 3514.673861 7045.10779 9765.902767 3848.142362 5662.594381 7156.429193 5599.58844 7252.755946 5432.970647 4578.310536 4857.391954 6765.834933 5024.253876 5385.845001 3264.733735 7769.599885 5813.0811 6329.585653 9814.449966 5652.735319 3898.937864 8948.45842 4710.058883 3345.844239 3614.051855 5704.346548 5047.819824 8209.824079 2761.041206 2967.930064 3024.539731 4268.340243 5418.489006 4061.066678 4384.66146 3338.32487 3319.25166 3438.218863 4847.87077 4470.410856 4264.574791 4994.06612 4554.170662 7081.881889 5549.842214 8273.541464 8273.242446 3606.414286 7901.964314 3802.498818 2611.173336 3511.118823 6939.022284 4783.748743 6690.266522 2282.58226 4168.187001 9997.391572 6781.660894 1338.339783 5708.856528 6172.035325 5562.171912 4141.472902 5816.94338 6521.726867 4502.081888 4297.49436 4174.388216 7721.4494 2754.786389 7627.590002 7844.523801 3213.892047 6648.449648 2898.263259 4322.696283 5637.496285 4783.069738 6338.978891 3330.029155 4419.731965 5448.296528 4176.242807 7279.635534 8237.528517 6564.97955 6254.315514 6675.75172 6707.432241 5131.769753 10509.7121 6631.309982 5682.634592 8544.068174 3986.201401 10943.57782 4856.893543 3512.744981 6183.384686 4961.878791 5878.663665 6170.942192 11626.02948 7666.137446 8095.108499 10014.90621 7493.927192 6707.396261 5369.177904 6892.257558 5626.799267 9487.147952 8235.864787 7405.205086 6888.345142 7069.708684 3283.08924 5236.43489 3428.99018 6167.452176 6524.918041 8068.918856 6328.670324 8065.513505 7349.98021 7328.890521 7317.460227 5249.366211 6436.895 5161.396781 7414.535209 PIPECOLIC ACID 55263.69873 26361.64247 112666.1164 21865.41894 77745.249 38677.65404 20659.01033 41027.22936 28650.90561 19188.31524 75134.40057 31994.66887 42537.07205 32862.49574 49367.63664 30012.3842 19592.05082 51030.08223 20784.83188 22259.55905 16291.35895 21448.30692 21116.27659 30751.50706 24568.15612 24925.14451 37324.23239 41429.79736 22823.89407 20937.27961 21392.60892 46037.65847 78342.32873 92685.23529 251675.0121 156641.9369 56946.18167 114817.0752 23293.35224 174265.6127 35958.91562 34391.8959 69779.56673 47267.98915 45478.63718 108534.4797 45617.65646 34661.00784 27102.64834 57293.84589 30621.71829 31058.0471 20973.67936 60096.65942 25988.15483 336400.169 25425.19179 110200.8177 212898.0805 101564.5663 24028.56441 39482.97069 254418.0129 198282.3905 41972.81785 145845.7528 28461.85469 20930.56763 77307.46981 70556.30496 28981.12512 32542.75316 57215.34771 26689.72779 17574.00228 75576.52178 19109.0907 11919.42192 33172.12783 21308.70553 15969.29561 20049.84105 25485.64212 25740.95301 22226.85635 41381.387 75871.5253 46879.85205 126610.5318 55865.09447 57126.17709 47928.41602 245732.1298 53548.42398 21657.35499 153179.9348 56442.42267 22175.81001 20499.66181 33442.71224 86415.95166 32905.0294 25991.26347 19023.4483 39933.68281 81933.59257 27208.06142 39144.34201 11659.8315 22727.50761 28261.26787 12683.86289 68701.24294 42073.56706 29856.69602 48324.53752 21234.02408 18001.31804 15105.99922 16725.6605 20548.07221 95907.20257 23653.66824 18744.79997 18038.81599 11622.00422 29186.12333 16187.85481 82139.60255 55863.37564 38771.41803 28876.10126 20918.71032 16607.66197 38220.84652 17130.12983 47946.07383 23228.6267 28271.13391 33555.06026 32324.45989 23831.38483 25492.83765 22480.88363 41305.02061 25802.68758 11572.25197 14803.04805 17744.10943 21170.55505 THREONINE 12760.71782 6191.487012 20924.51619 10278.28707 4871.804502 17149.34974 10854.89686 14703.39446 13240.94094 11631.28647 30170.31351 18768.62775 11205.65729 9358.753119 13062.03854 13744.45441 6153.962387 34696.47902 8461.189694 18205.5881 23016.10853 9849.954692 9216.89558 29522.60312 19758.83045 15682.47439 8221.824244 15606.85168 9123.178478 18851.26992 8464.547353 11849.29997 13748.20825 29697.77874 16377.77247 29645.8528 16032.58153 27171.09402 15184.20976 30654.84351 7667.622684 10488.17226 11986.59511 16087.80064 16579.59976 32272.29861 10866.01404 7669.513786 10528.35543 15596.18165 13739.73998 13394.04642 9609.049232 12754.31505 5399.5527 11110.39388 17747.73471 19431.70286 10368.45546 23787.5106 15004.20925 13823.58605 10239.94076 34013.44824 39868.08908 4230.975649 11812.01117 9870.974142 4189.077751 11577.79258 14035.23925 13713.45182 30694.24534 5530.8724 11370.0114 30717.19902 19059.91343 4108.588435 17513.65047 16267.95637 6269.222764 11649.36156 16046.54463 16067.67117 10560.37474 12814.6258 12430.50606 13456.66619 9430.052432 31937.16664 33059.31714 14457.03172 15160.52319 8866.888742 8226.225454 27258.58241 15795.41096 18381.53256 7382.507289 10747.01908 15137.07887 18600.04905 19220.36749 19205.91574 22941.77709 19123.32982 22164.78798 27606.47842 15803.98126 41655.90108 12149.49145 6938.747132 22956.10302 10913.88429 24683.34489 13674.81094 10318.58196 15255.04964 12349.60209 15964.45251 15545.00982 35780.16113 20238.20199 16937.24416 14567.28468 11513.27205 23792.36941 16292.33923 16187.8437 11347.92375 27253.1054 22505.38123 21568.13281 16199.81496 25942.93 11141.00417 17615.76809 10609.9956 18945.38398 22731.07856 19715.5989 18550.54146 25257.98637 22248.4182 17410.34207 16330.67144 10034.90104 17562.45481 13972.35799 20635.43281 GLUTARIC ACID 2396.716498 2454.017841 2445.810022 2420.41377 2503.818323 2443.449418 2407.651517 2301.721112 2362.976878 2325.094748 2298.427875 2171.540871 2211.606511 3430.577936 2285.871031 2298.692044 2324.662343 2296.791382 2239.002301 2329.346269 2239.629117 2223.717054 2248.846061 2262.008437 2261.317896 2260.129618 2252.708882 2255.325387 2264.518394 2231.843949 2209.920332 2204.828575 2069.88983 2405.262715 2222.975564 2293.328135 2352.456847 6865.441282 2315.283767 3988.353995 2435.712415 2469.257741 2450.620007 2449.794523 2472.906221 2328.532675 2367.452266 3266.675718 2384.813508 2399.9664 2396.501108 2410.843976 2303.775889 2251.82116 2366.66785 2347.307638 2315.954028 2319.580156 2377.13199 5784.176321 2338.470173 2333.981013 2350.632026 4710.831863 2237.674609 2359.060858 2322.570156 2334.253418 2461.629352 2238.876979 2303.218748 2325.594916 2340.481554 2372.746632 2280.50171 2371.297811 2336.489541 2414.686121 2345.944741 2305.794461 2312.513008 2350.438651 2270.469703 2256.4577 2313.20842 2273.205162 2375.86125 2390.171614 2388.715707 2341.906663 2357.128546 2308.415907 2286.655081 2333.545297 2268.83416 2330.988747 2256.164971 2231.44553 2332.361516 2327.706104 2446.198913 2281.164991 2420.0916 2247.620332 2281.685481 2422.744728 2349.582655 2360.940599 2396.903201 2306.911507 2207.493336 2317.550812 2173.924858 2183.32269 2291.488838 2326.934264 2270.315063 2282.323405 2226.055985 2239.917571 2251.757778 2242.567291 2109.849304 2221.642127 2176.089133 2203.286201 2258.572695 2310.069013 2327.679013 2180.929949 2459.722051 2425.344854 2402.532269 2434.689455 2339.41386 2375.607265 2305.276201 2345.009527 2217.90962 2358.546192 2333.068919 2297.992129 2269.258917 2294.538425 2332.184732 2267.046775 2273.683253 2242.039359 2275.999021 2304.798013 Cysteine, S-methyl-, DL- (2TMS) 5917.493035 7321.562228 11223.21074 6993.180484 12614.23671 9027.934735 6136.501803 11067.82597 5229.267832 6365.528145 8196.193803 8613.416865 4956.763093 11336.13251 6100.418314 9127.531435 9517.167631 6191.001171 5921.041584 7237.861194 22061.46662 5511.482719 6750.473663 7132.112603 6752.295238 8052.276798 11073.75369 6175.08091 6828.089086 6953.309825 6323.134551 7080.806967 7467.645035 8005.916946 7062.949111 8242.79465 8345.340665 10869.54123 5412.554626 10882.9449 9220.998277 9235.023952 7332.867716 7045.60905 9334.602759 7872.186841 4869.849312 11199.98111 4441.715158 7985.288206 8582.469594 4593.260486 5574.561707 5925.104428 7668.595501 12420.19154 6782.85036 10456.08745 9630.950259 8763.492512 5055.187896 11002.96999 8891.265639 12132.72386 8998.24902 6130.019639 7933.319011 5810.540321 10816.39937 7087.724797 8527.667415 8307.025041 10538.0182 4964.379141 7163.625998 8504.6596 7174.191137 2168.388137 7787.363569 6214.692522 5754.110492 5995.968998 5673.903789 7914.525382 4506.130002 6558.765195 7935.376574 7926.406616 10114.41948 11793.84196 9996.582164 6669.59066 6800.512211 7131.314428 5593.81062 8237.131485 9752.837127 6966.015085 8436.151603 10120.28421 9391.569175 3652.715442 10348.31168 10653.72037 16793.20514 21142.08186 13985.89076 14014.54339 6034.803034 7959.998154 17207.41056 13003.19822 22125.12025 14080.79386 12612.35456 4567.77196 5271.671576 17719.95892 13240.02449 17804.54479 13203.74467 27366.04865 11505.00825 14245.16932 13371.5237 12846.2602 15738.29918 11526.08934 20054.70046 16280.64207 27062.47694 25035.62225 15914.97438 14177.80537 21868.25591 11679.67312 16385.90324 11237.28565 13675.07624 12233.18946 13923.17204 11156.17729 20894.20148 20881.44694 10532.14625 10679.49059 6291.281562 11826.75762 10371.72754 13510.72595 BETA-ALANINE (3TMS) 11484.46628 9016.061547 18719.007 12223.08954 13771.00078 11756.04601 14966.56374 24334.94646 10073.96118 12605.50117 21643.7207 10432.62523 18677.01699 25918.61858 30204.92834 9261.430246 20164.12116 14190.72556 8685.649675 8758.924308 15443.36258 16005.2035 12165.13277 28456.06614 22256.45606 16035.61964 19480.30006 13499.81394 12485.42216 10027.67486 30613.47388 14331.38573 51229.7733 30363.4352 36080.56063 18887.85052 26715.67618 110049.0007 12875.29303 57369.54176 9552.864093 9604.177984 31138.80312 9439.058299 30162.03718 17580.4217 17325.01568 21188.11647 8004.626538 27595.41366 10151.5787 7207.218067 12423.68742 24738.50727 15969.68298 31632.31773 21485.68451 30427.67259 16253.0457 58688.89517 27265.39298 24071.51318 17990.56221 49741.01149 35755.80257 12220.52501 19245.39696 20184.28931 23566.40861 30007.10843 17994.47228 15610.55588 19857.23063 15491.66276 16328.96237 26738.1613 24078.69297 5501.258655 13044.62573 13392.05423 11862.6136 19284.17391 34615.01348 17551.85622 16567.77701 44447.41224 38983.72535 22285.36259 39258.54264 26365.18522 23972.5866 24736.98486 34886.92491 24232.70114 13934.6122 18995.81005 16195.88024 10399.09403 27832.06997 28390.44942 24887.62774 20961.6251 7636.599045 7314.318465 5715.051709 9479.594433 9240.321188 12750.2597 4433.671696 7446.133616 7458.568109 6534.334515 14963.66828 7272.647879 8806.191603 14538.10355 15350.7353 17441.51546 9666.091602 14538.18499 11442.87009 26482.47714 10978.60085 11120.98508 69158.28872 15999.71357 182445.2437 11163.40851 9707.585324 8987.612318 6366.99053 6667.273003 8106.744509 8962.700558 8672.207178 7701.718752 11612.25254 9577.018907 15231.49432 23004.66992 17116.56012 17053.39959 12531.98237 12178.83632 16699.02573 15520.76898 11235.97422 30826.35966 18682.53797 22552.44856 3,4-Dihydroxybutanoic acid-like 83480.63153 136802.9056 156949.4635 44417.61819 127412.429 46500.675 64178.96074 84435.18641 117340.1151 57263.59599 66276.89161 67255.87809 116886.1686 348444.696 241884.5864 129827.2533 100148.7784 159300.2825 56117.23416 102333.4226 59858.00751 85420.19913 76284.79387 75738.263 459268.5767 62043.38319 139293.4379 545890.7971 55706.58635 103759.5411 45522.70141 40138.9042 274176.572 215992.5918 178861.1696 72708.82186 66831.53468 172699.7826 58034.32408 180571.7119 128173.8855 208134.3523 232278.9541 572722.1504 639747.0217 237503.3473 125718.2258 329019.9574 59073.61919 254630.4352 125493.3797 196494.6329 87525.62951 91226.3418 145813.3646 276952.96 462394.6965 154424.8891 199047.3644 131378.9206 114279.8681 86363.13244 125832.8583 209662.8922 104162.0748 201715.0372 68010.07995 41301.11286 119440.1024 151164.4959 86766.85668 46421.78152 81008.16243 34683.6239 57954.38997 74050.88805 28797.2336 57229.26841 58425.75378 51811.778 72215.73434 61676.0978 163952.8878 60496.19505 95301.8737 377820.3372 150578.5222 56230.57986 179225.3395 79590.86891 51554.52628 113994.7714 179663.0614 155925.7466 53783.84817 67998.43824 67130.49658 102972.8433 89943.44023 167487.765 126036.7297 178479.4895 29699.36412 30955.91293 99207.1143 39304.7934 66519.62195 54693.54991 27545.81081 52602.19618 65388.71198 73082.80609 53197.02824 33434.85784 42110.1175 54591.0413 88022.38531 76473.81034 40388.44677 62917.60463 46650.79177 72724.21468 56744.92449 50425.16676 80726.92257 44151.65219 101903.4121 59919.14758 35809.01394 41829.69118 56046.61173 64992.57238 46482.99307 58266.98805 42456.85244 41710.91235 51287.2086 44644.87762 46195.73052 32875.18574 37245.11222 43823.28441 68032.94964 66522.11075 88402.04533 48843.52276 37575.45786 52388.05217 41525.60214 51451.15845 Aminomalonic acid-like 130355.6128 161614.8664 192802.5926 187739.9992 200474.4736 557858.4388 222675.262 279052.0362 363401.6234 230856.9137 454405.5116 1069821.554 173420.36 938018.1141 1134093.195 410970.5078 214653.5091 392536.0022 273472.8605 378167.6198 528374.4212 335584.4762 294239.5808 487194.7702 324247.5465 333458.9589 377360.2757 453021.5722 285803.1681 463700.732 286148.2194 318135.8174 317006.2148 537095.1642 1248723.178 547778.625 1614491.134 687802.8054 2227353.341 607587.434 351988.4547 495487.4315 248595.1821 462076.5683 651610.1711 380116.0774 206119.2722 854889.588 210010.8509 615405.9843 540876.5203 375361.1746 294332.1354 200243.1967 341639.7458 309004.8589 354754.9431 378198.2661 334228.9178 456306.8663 351486.6824 696320.4789 557517.615 623960.5233 1119826.916 509036.9724 940171.7541 266199.4269 319122.5522 399872.384 499618.8173 951637.5095 626982.2416 270940.3788 409700.114 677512.9829 515767.7997 1306516.634 854555.5314 611737.0703 1067175.034 366318.2141 2578174.542 392108.0392 404375.4337 1060009.206 394660.2518 571473.8993 370720.3172 601453.7386 797966.3873 1559905.701 1867082.457 330329.0882 355786.6615 914860.0533 510429.6866 743954.4562 297540.5248 1657248.768 707808.2669 1696014.234 276597.7142 206178.1464 255366.239 320970.6727 2154388.139 969369.7469 2013742.645 454320.8453 1378044.823 1838844.469 332366.4803 914852.5984 689086.2115 439791.7394 289672.9044 461573.0914 1644779.342 477040.2849 1369418.315 594352.0943 906517.3245 471624.6313 945488.4232 1312025.536 2278341.417 2040900.927 1704986.47 1880383.08 652142.4179 568298.3174 1532723.09 563773.0382 594280.718 2502102.412 1427182.664 1354796.424 601536.4569 750037.1471 772510.6155 2133191.624 1555603.651 2058007.079 2813572.149 1850434.99 1989931.562 899484.8915 1897073.065 596239.1458 Glutamine [-H2O] (2TMS) BP 26290.78163 28380.71633 43211.96001 22577.61964 20239.61541 50186.61845 37811.56515 43251.06598 36081.47544 33856.86717 52438.05737 37444.42213 18708.53238 27865.22164 21853.49853 35426.29244 17890.60139 56154.25251 23864.40602 25124.32886 46470.62446 37940.50445 32668.98673 50226.76635 33775.0441 35062.52084 29137.66304 35859.67365 21444.98919 35373.61068 29507.96124 43520.00882 22216.12755 64097.84609 24735.60484 42835.92957 33537.21293 64537.41819 28517.92898 31777.2657 36053.41517 33326.95442 26387.05092 36465.19148 52394.08234 61485.48742 21070.32517 27011.23304 36021.41563 30088.97875 47236.2351 32292.65235 39532.79425 28032.35867 23464.92007 36850.38261 39723.82248 40141.49439 23327.3905 79552.41594 33452.40044 44682.8995 57038.08612 53385.45043 62144.13981 24721.18849 44691.47559 31108.5953 23087.00629 47236.38623 43378.2461 49903.19711 65721.89228 22354.8324 50631.12885 71054.16044 50221.09032 14256.30686 49939.29868 38600.15218 31690.10013 51288.33419 48922.37832 53250.70937 40681.23988 50873.76323 50613.56617 45066.68579 65068.61586 66977.35962 63575.88186 43940.11969 38282.6077 25749.50558 32227.08761 55386.04087 44955.21513 53376.17709 38438.48397 73652.11268 50301.18824 55923.90034 51321.0675 69874.02088 51915.18975 50441.54523 49289.54494 55766.00718 39814.95907 60160.79173 43637.1764 32080.69712 37948.03233 27909.95977 42797.56415 33297.26585 35330.64301 41502.33938 31461.96227 51528.18376 32915.06933 54612.11995 45471.4722 45877.46533 46542.73839 45027.45845 45245.9868 38563.71459 39813.78568 31133.32025 78882.05633 72073.36668 46482.39244 33991.30816 50557.65778 42982.45614 50587.55727 36311.30001 72857.22207 72441.56702 82307.75512 76892.54014 81650.7724 88395.37192 76432.10719 76903.89422 47649.57994 79705.62023 39791.29089 49788.24668 MALIC ACID 273989.035 115314.2983 191519.7652 94693.84791 192306.3922 130839.9968 171093.7359 96783.34475 99473.6469 104275.268 331112.0943 90243.26687 217766.9409 152331.8568 114814.1587 147211.6866 230492.0148 101808.7232 105936.1548 81403.08173 90570.0416 97048.01561 86217.94692 84245.11123 73833.7253 66784.00506 73768.33142 80508.91417 105795.4687 86069.38803 199983.4256 140939.8082 340399.0748 183525.153 272764.1034 98828.10932 121076.8371 1443206.675 86969.58296 567843.5376 69755.75894 87146.27883 303890.9719 90383.94405 98368.50012 199763.0718 219297.6953 138321.5966 146174.1629 111307.4417 132570.8466 84665.82689 89184.34815 270127.9034 103013.3598 235200.8122 83604.78245 168360.3468 144324.0031 1251258.548 115697.5657 84324.40002 172713.8634 653113.2166 119967.8894 70777.72339 115387.0273 87998.43605 178001.6493 151123.0767 75824.26441 105168.0533 118895.8778 72792.30756 102911.6306 299820.967 94077.58314 61113.29104 67207.79792 42460.62856 81859.49171 160294.6275 127864.3394 62085.30538 75540.71247 94991.56073 172053.3381 85238.89765 201003.2606 115674.3813 70396.82259 96982.32331 255310.7564 110578.5442 98453.22231 82421.43111 86708.36812 88374.16879 237234.4023 521686.0739 121082.5653 125200.5999 107007.3752 120779.25 115996.8969 151913.3626 87573.05734 110935.8769 76298.82192 94656.03949 94252.7911 113835.7783 87602.10653 63355.11198 71075.68215 81405.4683 91483.48062 107734.2234 89933.77483 143524.3983 90967.07367 181649.0719 77424.61245 106993.174 164200.6137 161270.0843 121515.7281 77677.80312 71725.10111 60135.87194 200515.3118 186880.7034 101279.9491 161660.3365 95122.3221 166634.596 107445.4658 135621.8672 91935.68062 179017.7834 97575.94139 151132.6229 83032.75108 88465.35534 131398.7861 111815.281 73897.54783 176788.727 78248.84635 166082.5924 ERYTHRITOL 12991.40178 9741.223819 21359.87037 3140.486866 62909.06132 5617.490211 5954.724113 7633.658068 5718.404045 5833.662722 9424.128896 8902.774686 17226.20311 8127.699799 35442.43034 5497.896697 10688.21629 7170.008498 3176.024763 3367.652368 4810.163437 4934.984073 4044.54964 6914.959793 6759.079191 4095.919901 17673.06436 10887.01947 3491.321233 2489.063965 4273.985923 4732.664535 38249.49417 32239.54011 15978.19261 8334.527775 5056.605993 65789.47368 4089.948774 48664.35259 16163.38759 16450.81239 32295.49576 11772.48758 14235.90289 34483.82252 18274.95591 8154.134029 5934.608414 35744.49958 4991.911809 4773.471073 4916.83369 12999.76356 9824.629912 20822.96606 7260.515879 20875.64151 11240.8629 56514.26957 12108.59855 7111.056652 5535.150764 54505.3855 8700.638297 6769.914897 12030.33277 3727.219146 61948.13347 48262.91132 7636.897564 5486.078407 20051.49059 7183.490429 6510.832383 10262.97693 3298.53911 4147.827084 7663.614984 4346.999009 5087.528617 7422.097649 14558.25174 3377.917177 4816.678233 17592.90305 50210.26372 4594.507386 33588.32874 19231.15204 4222.206508 7913.24973 15639.57743 12119.85089 3452.031174 9723.136812 8490.512826 2990.137011 11645.48105 49468.99205 11961.30113 7459.979812 6410.217627 6200.622591 9133.016559 8625.576916 6774.434191 6217.537067 10635.0595 9256.482421 17427.05614 14858.39765 5392.964092 3410.350041 4277.636788 5484.002327 4767.661632 5992.2401 8279.258723 9211.101031 5338.917693 12687.88509 9491.684556 6394.441451 13858.96766 6848.915157 18782.85517 9970.835379 5290.232477 5076.659688 12974.41889 8657.268455 10124.27098 9408.8574 6019.311861 5453.206476 16122.52543 7899.750843 12297.75437 7787.919526 5262.236946 14481.9464 6605.245392 7605.247609 34146.68276 10269.15513 7204.165388 28389.82338 7573.386743 5454.880698 ADIPIC ACID 14354.36652 20628.30219 18992.28347 10870.92538 21720.74914 10636.7507 11680.10738 12218.06506 10017.27927 9602.089098 16031.98837 9085.346985 11918.38066 9805.988195 13889.28955 8557.852332 14346.97329 9113.656722 11167.90838 8045.928885 9324.986982 9539.7684 7593.982088 8616.205028 8749.564696 8140.031981 14052.83729 7949.666776 11841.1497 8394.104584 9320.162208 10195.76122 18322.71652 14492.53767 12048.23857 8608.460087 8914.646984 18752.54108 8493.537464 12345.13316 14305.16432 24504.07428 17413.4441 8960.105096 12623.22801 14548.59066 12898.51916 10669.79122 9901.232949 14402.25837 9094.751663 9179.396927 9617.233396 9543.341928 14954.60139 41504.78264 8915.745592 12148.36615 9647.613954 16968.23396 13232.57255 11779.25208 10109.96844 13837.17824 9942.547704 8458.731179 9358.16935 8990.826384 20099.46829 11697.60608 8573.397823 8603.765138 11430.85925 8162.847533 9764.458381 16171.76496 8403.681139 8888.7373 8299.811738 7631.02677 7998.363897 10065.14241 9405.477508 8503.410072 8802.133935 10019.5723 12577.0373 8533.181557 10853.51798 11044.54892 8255.966482 9476.087697 12197.81281 11956.42104 12029.77278 9349.741552 10196.30891 8699.881733 15970.10496 18080.10801 10950.09754 9765.20539 11386.08326 15684.47344 10910.1187 9891.600344 11060.83069 9071.099726 7870.087847 7785.059288 8585.427233 12495.21426 8028.587112 8231.104707 7302.785878 7506.881908 8990.095751 10694.05455 7458.795704 10686.76433 9789.573236 8903.322924 8384.646627 8748.532328 9576.255603 8992.156301 9471.719847 9574.629667 7670.749804 8543.345983 10086.87738 13757.38669 8855.355545 10338.33053 7841.662621 10351.14445 7573.604587 9114.219552 7989.232049 7911.878818 8153.865895 8967.345532 7738.229638 9435.750056 11135.55241 9580.023917 8321.578391 10469.08508 8797.447467 9079.025762 Iminodiacetic acid (3TMS) 4532.190898 4774.291709 5286.618362 4045.721616 4647.712762 4250.380262 5157.791461 4810.021694 3827.431799 4576.367737 6952.169716 4888.138501 6290.361819 3840.996274 5210.643016 3839.96506 5419.369087 4551.092124 5190.567083 3529.541934 5043.644772 4218.947181 4602.263464 3977.176335 3641.287142 4170.504178 7344.394134 3916.936366 5456.357069 4226.554479 6019.270505 4604.784478 12112.99529 9299.346971 7585.904112 4803.375779 3870.967742 11681.80464 4966.28368 9860.280606 8699.146892 8443.009531 12054.59981 6028.331874 6738.051226 12220.13948 10556.46966 5262.350143 10290.47029 8087.88677 4864.298125 4782.511738 6172.967494 10075.77378 6931.378466 8285.409136 4778.392149 7135.02856 6909.13413 12118.11246 5492.481818 6216.558428 5814.875975 12332.81291 7379.29144 5096.750983 5252.492408 6131.500166 7637.205066 8653.259525 4852.881902 5289.565637 8244.931395 4962.006395 7103.192702 10736.05084 6009.4511 4111.606793 6687.701971 5009.338468 6571.58384 7916.864985 8350.787569 6826.912771 5605.482304 8405.176088 10871.34711 5131.698456 9971.693719 9096.550957 5928.178293 6785.588559 8356.00933 8990.566643 6676.611723 7367.089935 5806.240552 5151.292007 10240.23324 11591.39447 7827.224971 8388.413963 3992.546118 3566.973467 4270.744799 5328.221342 3800.449945 4158.796865 3144.137774 4790.301744 4245.009685 3498.922339 5288.072218 3953.45156 5851.889619 4744.037231 4602.496211 4310.167751 4373.086983 5911.14247 3892.16332 5927.10535 5517.783392 5768.493782 7622.296209 4736.514511 5800.579324 6191.562473 6344.67107 4759.879613 6063.214857 6849.780203 6432.179517 5899.861223 7103.630185 5498.936916 7069.12947 6182.617617 6969.226504 6698.271186 6012.318604 5671.444575 7090.299485 6417.823974 7644.901553 7244.914731 6191.807919 7332.589724 7865.283618 7605.257244 L-Threonic acid 425773.69 302402.4835 1083131.248 136819.9394 731624.4773 111787.2 209193.0154 145379.0072 160384.6926 167288.242 313098.1659 135364.6289 710008.0724 211164.1148 1279202.002 133597.6829 250532.9288 165363.8118 128580.3046 68363.40131 108874.5304 165858.7161 114388.6793 169724.1481 113538.5102 80988.35468 247586.2224 174939.3881 130004.3026 68863.54506 170021.3257 111953.4781 1060740.4 714342.5816 438555.2882 187759.9344 109815.0381 1106537.838 111893.6127 914740.2503 239049.9504 466898.9827 870487.1833 194596.9782 351252.8361 782843.9534 740097.539 202698.7622 240390.394 1331963.953 135157.2704 146000.7112 159348.7226 425834.5812 308086.3124 828613.6801 117301.9136 1048199.716 405012.7771 915733.8231 344237.4249 150056.8908 214395.2705 1051067.799 237309.8676 235473.1981 183467.365 127163.707 730923.6033 742505.0795 166706.973 99516.85766 479076.68 111878.5628 163078.1072 324613.4785 114087.2796 117325.9766 119517.6738 65584.86477 120707.9759 214352.9536 337832.8367 83736.01701 128221.721 345800.5376 766006.7712 86738.73034 609914.9617 483144.1268 89726.45523 245004.8765 428245.9069 405868.283 128736.4863 187391.6819 136862.9154 68275.53889 253879.3003 463271.1254 473886.2151 213262.6933 110935.1839 109542.834 111486.0047 103132.6089 133722.3851 141641.0898 111382.2941 132588.0087 207153.3822 160097.5689 84092.84833 68966.25129 87130.99869 71084.9331 160565.7625 121298.642 130373.9774 145469.7667 123488.0854 135749.8865 86770.7174 76282.30407 153970.8186 110454.593 130125.9719 124992.0591 100647.0948 96919.43645 133947.239 128095.1948 132848.0218 136108.8793 127575.256 115423.0363 162508.1405 122988.7146 106913.2243 114334.6541 112562.4096 130245.0234 118487.6524 118573.1413 150126.8125 102799.236 120273.2967 124115.3753 119532.6236 93870.96588 CREATININE 936471.4341 1643306.053 4226421.474 1000127.677 1908502.967 846307.6425 609868.3617 1159662.338 1080329.399 951026.5293 1532765.239 1151012.209 2817554.627 604451.5767 4344759.069 894734.8459 1090986.703 523779.8296 974080.1899 399697.7673 341765.7236 485026.6012 773158.8978 915940.3735 809776.8079 572360.8749 541396.9048 497753.6959 799144.012 240873.9901 210806.5104 421897.8062 3202884.391 2344677.154 1685122.18 719958.8348 429352.7803 663501.672 715181.8945 358436.5429 735971.8188 1889243.296 3475591.825 758948.1807 1439698.8 3325667.416 3184300.24 502770.1861 1915150.124 4014585.196 784657.0008 1187601.632 824911.3046 890233.2887 1025746.388 2325289.892 813109.4578 3537975.586 1256742.141 852608.6465 1559238.126 1256992.899 1046780.516 738467.8251 1654223.891 1112953.013 797530.5273 823218.8188 1000907.726 1725733.092 590917.8327 581985.3604 1305085.866 236102.5264 798197.2634 1260230.372 405451.6142 673107.037 766186.7255 262556.7802 690824.5265 333792.8441 1182871.009 345736.7052 458782.6741 1916909.805 957282.6087 235795.8076 524037.049 1006505.817 108788.5538 566309.2469 1601115.888 1571144.546 529912.8768 581119.5739 341973.6931 314655.5764 389272.8863 248333.6534 925534.0358 760086.4562 533331.9216 689762.6513 493443.0063 531479.9336 437393.608 585019.8319 456194.1971 303257.9358 520416.0021 651568.4025 473671.596 695714.1376 419127.6302 584369.4008 751277.336 403679.1053 551050.6984 467224.9661 309250.7839 566904.7526 301716.3624 269552.9501 447545.3715 396368.9843 800962.152 512557.5352 545745.8756 550737.6996 668144.1397 610989.2375 630426.2693 685434.4703 348811.2853 312589.5307 669157.7097 410675.6559 327283.0607 239877.7094 337590.4064 360964.0077 454319.818 443052.9981 229636.8205 388203.4221 289035.7309 194288.9652 348694.4301 222559.363 CYSTEINE 35437.85015 20878.78379 43304.90079 22991.5104 30058.96492 18248.29111 20902.62855 16503.34037 15706.11657 18320.58406 16460.76584 15903.27957 51802.45931 22855.27429 46922.64612 23178.86123 19809.02899 14317.62328 22262.39987 16240.78452 16208.75583 17778.06192 19373.80881 12718.70794 20609.08598 14597.61217 18241.31018 11127.77546 20497.28824 14768.66937 28192.50616 16344.39422 61638.21431 51203.23267 36845.26423 21268.32513 19173.69953 44565.22939 8887.79556 35530.14614 15598.30231 31272.53198 57595.69671 11702.66844 24086.72482 54756.61012 51335.83494 19688.21387 33578.17419 58395.38246 21904.61926 20616.93497 17390.0523 34666.22381 19095.45955 29699.89672 18559.47659 39998.84021 18640.2805 34865.21616 21876.97308 15148.70377 16813.48323 38863.49417 17692.17429 11915.61639 12190.59011 21956.57122 24955.99838 37992.06318 15962.45753 15691.9517 22160.84959 13095.78185 17937.85633 17506.10609 20185.51727 6719.467803 17384.62351 15137.54064 12260.36584 19885.29859 20256.56308 15685.7657 13159.2644 21631.82033 38391.54193 15114.84775 40586.66858 23441.31475 14288.32396 15397.71121 32892.96168 34591.8921 20311.1706 20279.01935 16802.78862 17066.09542 17829.73761 33489.87157 31631.79814 9162.869477 18478.60942 19845.92563 22311.46148 33752.46817 14874.6204 16890.16904 8175.836819 15101.04272 17877.38478 13404.7139 14953.88562 10145.35471 13868.09045 15000.58173 17603.45542 14565.21739 14022.48317 19796.39149 10848.40604 24510.13921 11564.6115 15327.10903 22547.54755 23830.19273 18397.20389 13553.75242 13023.946 10795.60325 19559.70975 19467.6368 17647.20015 18222.43323 17177.73112 10580.36085 17917.18295 14493.33138 16483.5043 19587.72613 15928.44478 14045.32789 16177.54682 16937.70902 19682.47305 17030.05537 13232.26811 22548.18983 16149.35106 20838.25504 ALPHA-KETOGLUTARIC ACID 219520.6567 185070.369 255058.8523 137207.8107 418586.4694 170329.1937 214304.4596 127217.2767 151716.112 176841.475 289379.5394 140417.2616 197383.1166 283299.9923 141209.1115 261149.2311 194113.9549 136359.356 178245.2939 167931.8899 155735.4102 145109.2123 148455.3239 145800.0158 150779.5893 122635.7632 168866.4369 167754.4853 180442.4869 173832.7456 249666.302 173482.5267 346340.6935 296643.4559 188635.5932 180011.9253 106890.9342 1662348.39 91169.50771 634941.5162 164608.4897 172407.8967 296166.6177 168416.0241 241745.1299 320003.2599 200804.9338 303221.7507 162338.4289 153368.6528 257896.4712 126732.6434 143780.957 214739.8584 190694.8537 345979.062 169151.4923 235081.9102 289644.6188 1398621.079 163182.541 128553.3402 150703.1328 683784.3322 200157.7561 116935.1081 106104.8757 134287.2649 418787.7706 150073.0434 114313.3529 143688.0447 168793.1892 128574.9877 174909.9202 301598.8475 145355.935 95912.54007 147976.9159 120861.0989 118051.4765 206238.6518 142086.5617 123218.3856 121401.226 206168.3422 150423.4973 112189.8752 224435.3673 171800.5164 122828.2007 133406.8179 158077.6091 147956.106 164234.6655 164137.7381 128252.2618 167970.3887 180089.7959 546292.8371 167207.4805 123838.7444 176271.0019 202522.9538 163560.342 204833.9814 129987.7234 133625.6965 108105.7274 137627.4569 143294.4631 148384.0877 160933.4833 130294.1481 145107.9578 111738.8016 143411.8295 167359.3518 143183.2601 175210.8322 154546.5804 213847.2924 129582.7246 154866.7848 230951.6038 204024.8531 143150.0313 126994.3115 111556.3444 94791.93928 323442.9959 289914.8098 120058.7419 158677.2332 143154.5826 157464.158 143912.63 158856.2216 169719.4344 173104.3185 146594.8859 168312.9865 130277.5871 138135.8023 192181.9337 161242.0016 95795.95966 170527.8321 126730.4705 178375.2326 GLUTAMINE (4TMS) 2941.370323 1288.359366 9043.994008 5447.746292 2665.314605 4609.567326 3416.457502 2866.218215 7240.161155 3160.966309 3754.481934 1661.228766 1284.390481 6977.434353 2409.879535 11687.12503 1689.448358 2256.023335 1442.477232 1189.713607 3522.376694 2786.317469 1300.395235 3054.276892 2887.137624 1765.726264 1975.62569 3162.530024 1632.717762 2174.373968 2441.409487 2376.805203 1513.089466 2047.479886 1659.451258 2569.674175 5164.819008 10384.50078 7568.662634 8362.745384 2410.746363 6798.483876 1448.316424 3057.956014 6108.696593 3001.478618 1640.052557 7223.852052 2119.503005 2631.563158 12183.81164 1963.632419 2769.714562 2711.192677 1489.225745 6303.107835 3492.458675 8471.686625 3730.908659 8730.714891 2140.284826 2983.994725 2674.431588 11629.40125 3760.971598 1216.095872 2801.019608 4452.004832 2836.412421 3893.966786 2711.464271 3384.322002 6673.298031 2706.117534 3158.494869 4571.269356 4359.889484 4187.065734 2293.747471 3262.122714 1451.680041 3769.515986 3125.869164 1653.41938 4328.012954 3157.481971 3813.257306 5218.342177 3643.388632 4684.398803 5306.485639 7665.672124 2301.518339 1039.59443 1387.392089 2484.834004 2529.160932 2245.392065 1447.813411 5333.35661 3038.790599 2817.238764 3018.459249 3695.087826 4840.025327 4115.637606 5488.037687 4061.408065 5980.273487 6514.718095 2781.441604 3595.680085 2558.709558 2350.892706 2363.670736 1922.047702 2218.665395 2824.375214 2606.711559 2958.931111 1602.125659 3255.647065 2276.527399 2679.300405 1246.355051 2737.032284 2992.608821 2807.888886 3451.947976 3022.768909 4335.875046 4117.022889 2952.111526 2452.340954 5827.479925 4358.051527 3846.92966 3010.992232 2955.364569 2908.087455 5138.001027 4715.479849 3392.542081 4325.204931 4994.373604 4366.89885 3160.419722 3264.409307 1784.383233 2076.62301 ORNITHINE (3TMS) 7970.879895 4843.004209 13333.94479 6738.431935 3797.666441 7771.390872 6814.857618 7590.500797 7482.957029 6299.844219 11409.97058 5247.528515 3519.771762 3136.987656 3344.229319 9239.592672 2611.176977 9476.561244 4244.588611 6129.674707 15573.82098 5203.497907 3885.443782 7328.907337 6681.629053 5901.198434 4810.096641 3378.47743 3772.121514 5617.551221 3241.400648 5950.832323 4073.025713 8406.994504 4558.211394 9243.259049 5716.470139 6130.050435 2654.472839 9304.903305 6192.798816 6104.005136 4964.343479 5907.067045 9513.88846 13412.93034 3899.193883 4201.616188 4628.326815 5465.323485 8814.331077 6524.949222 5659.801415 6130.020154 4140.485404 6005.586592 6854.065947 9168.140567 6563.261425 6198.92625 5411.21998 6545.066256 5253.074921 10803.11801 10323.51181 2636.840274 3969.853039 6498.561516 2965.647962 3907.400048 4654.229285 4443.630486 10281.15035 3199.648833 5692.702395 10350.71495 5470.306139 1196.476973 5786.859191 5604.809887 2273.778415 6175.189945 4662.409536 5752.274791 5296.66898 5491.495371 3802.56593 6013.074239 4557.669569 9345.964017 9880.493583 3095.585732 4777.394128 2506.811035 3794.057923 7289.001812 3347.584775 5876.511804 2820.991254 6302.846203 6491.600364 3149.718561 12602.62701 13311.53142 17287.76047 11884.77426 7455.813161 10133.74728 3772.725638 15001.2688 7508.23671 3511.668868 9091.353757 3729.660985 11098.82618 5890.63409 5271.671576 10443.34132 4900.105738 9622.685885 3558.340229 10615.19227 6519.434349 7887.940371 7747.965357 5360.044506 9711.862588 5934.567295 5977.479706 4124.683765 12146.10749 14016.67425 7762.581761 9360.772283 13996.71312 4589.079333 7707.690978 5394.694416 7229.276407 9934.196561 9486.258224 6931.31876 7702.432078 8216.7421 4861.439075 6607.307825 4480.861271 7883.570896 3893.665326 8929.363703 GLUTAMIC ACID 1913.178945 1993.275991 896.389373 1552.695433 2741.681064 3075.081092 1376.574755 3499.766951 1967.178251 3425.445837 2257.056174 2876.205884 793.9667374 3457.391266 2105.28722 2339.493828 1106.539275 1109.350238 1206.262489 1484.37591 3282.736379 1586.622118 2927.997571 2743.816234 2213.264891 2317.197891 3065.936789 765.6829689 2143.932789 532.2947819 5268.450072 1707.639731 1075.825239 1606.114178 1098.149929 1789.942609 2124.856647 2624.957235 880.9654733 2988.069889 3819.805996 2051.335868 890.8003725 1994.132742 3421.883984 1260.31831 1352.407107 3914.739893 1233.544787 3666.548668 3582.769157 976.9945214 1616.098786 1905.040702 1854.28426 2050.373222 3095.272559 1163.269448 1563.558567 3302.627861 1018.988378 3824.22789 2096.763767 3205.933909 3923.762426 1461.438201 2952.567311 1712.174882 1934.225264 579.8691376 2584.211435 2224.431537 2306.544572 1985.395744 3461.801596 1497.474568 3280.431316 894.6412078 2902.520131 3247.13505 2150.058969 1366.192466 1117.638712 2028.555472 2487.277354 5630.729187 2474.459492 2767.221186 1839.311094 2157.481514 2858.018362 1350.423306 1161.620781 1248.446734 694.2632528 2444.041701 2777.90312 1295.911992 1804.664723 1865.656442 1918.431497 1299.123462 2479.383845 3572.592518 2254.305255 4515.996172 1281.697339 1405.349891 1606.524371 3035.895543 2110.915503 2143.155114 2355.447584 1253.773055 2282.895754 1834.205934 1594.328753 713.796645 2558.294841 826.5295837 1023.98685 3026.344559 729.4803969 1215.793654 5009.901206 3728.511074 1739.100975 2008.02749 3209.869359 2232.181802 3281.269217 1398.211308 1343.015538 916.0519076 945.1231994 266.6619155 2800.910584 1693.683131 3945.106737 2332.602184 1433.670851 983.5406314 1922.629617 1837.351644 1834.846338 1515.520769 1759.830838 1035.261674 2143.991078 1106.879246 ASPARAGINE (4TMS) 42823.33204 27808.31667 89320.98199 49256.02532 47188.83798 55962.93287 32187.89312 46605.24907 48215.36171 42440.5357 150559.0926 50892.23186 62502.21161 33169.19289 96099.73255 63980.64501 31903.08483 76637.03806 46169.90669 75227.40243 61211.30341 60888.15259 40612.47322 81277.92167 95700.10402 45064.72446 44589.55644 49701.73322 43899.38745 68702.29434 18361.12308 56886.23085 83584.7387 179538.4301 34891.26871 73326.30046 60656.33546 64300.14016 55330.65146 101476.5336 34017.76852 57082.44852 91754.27633 56952.82308 56749.48842 207249.8865 60758.88682 31477.29486 37008.13221 106225.5128 55784.55455 53426.71336 60293.84661 56901.83186 41217.29561 74996.47904 78483.6291 91670.96755 42716.46758 59786.38033 72014.35821 58638.35548 68661.96148 130747.7694 104935.7508 38614.87742 33520.49378 46013.97051 45172.74484 74135.93342 34850.57868 49057.84336 79244.60958 26179.69997 42023.94527 140175.7132 56218.27485 30291.63372 51245.9899 48742.76557 42031.6583 36740.88177 74170.56904 45891.27259 39388.73467 51332.95068 73022.68947 51175.36689 65945.8717 91908.127 62337.21081 53038.16389 43124.02817 45969.09219 46605.25689 68507.75928 42970.35399 69376.1994 35309.0379 46660.61463 73352.94369 43598.76589 47358.16751 50173.06677 64155.29151 36377.51208 51980.40448 48439.41826 46879.83126 75136.10778 48189.57953 44875.89515 61587.83472 42594.98818 43740.5118 55131.47179 62638.56017 44973.75328 38756.74773 50596.37805 45299.17417 79064.51305 39361.87608 48752.82565 36429.90817 37915.2506 82690.29887 46426.03448 53047.80471 37778.6138 62453.57275 68932.5451 58269.21575 55597.95973 62661.78509 38015.65525 62981.29845 42065.95339 59977.8209 61761.48022 69404.1342 70523.08046 54454.2716 61803.39248 70639.54336 53156.57925 51504.60989 65604.31368 46630.09895 66423.12634 PHENYLALANINE 6254.830882 4547.295059 10296.24874 5590.550705 4159.468189 5812.355302 5583.343867 6530.558225 5803.471213 7938.454742 13280.89087 5691.065738 7226.424275 3315.600303 5909.548083 5174.355792 4522.049422 5145.961092 4837.36447 4712.267502 4510.053135 5223.51136 5866.677161 6434.283 4986.205961 4880.184879 6233.245478 5133.684412 4603.199764 5562.313083 5498.281787 4221.144306 7283.942312 7577.178867 13974.18014 7492.303017 5898.785544 12260.65268 3412.149452 11644.25517 4963.981903 5118.153983 6875.214429 6252.488073 4842.568608 9305.980836 7134.317404 4206.338431 6698.941143 6377.310718 5408.303876 7707.468192 5252.033082 7543.600887 5342.752671 7463.851462 5159.366587 9842.558497 7787.4844 11352.92455 7109.533943 6605.749762 6384.904241 13319.73104 7807.246709 4719.891011 6187.907538 5486.079096 3957.684591 6502.818186 5242.701676 5076.192303 8817.179135 4842.18269 6749.144812 13000.64025 5713.885173 2653.136375 5944.623974 4476.123498 5367.342691 6428.449709 7086.703562 5410.985564 4821.882952 9928.791848 6288.310763 6237.75037 7557.896497 8802.056194 4037.761199 5294.351883 12866.43648 7470.845268 5836.575875 6634.576722 4011.461318 5184.205829 4293.877551 6698.55624 8499.929672 4641.030174 3744.486729 4975.107605 4229.674461 5156.812152 3503.815135 3392.67164 3384.42732 6574.121067 3089.386924 3056.849521 4227.740368 2811.027963 3054.554621 4295.520652 4863.014865 4116.740842 2673.493238 4225.044518 3510.490377 6182.758021 4621.097438 4947.597016 3429.516473 3686.648636 5912.943315 4754.699547 4197.38718 3192.336212 4748.49342 5552.220706 4008.024458 4639.300757 4718.012902 2937.438383 4441.69092 4487.761982 4759.079568 5154.602703 5487.961364 4519.57602 4258.264357 4994.062882 5729.594841 4194.603295 3881.177313 4434.193342 4553.136042 6150.353498 ACETAMINOPHEN 15076.54513 3647.284016 2343.697453 2388.948391 1082.27547 2219.873796 3371.915949 6089.203202 22312.40917 13082.1456 1046.933897 3744.279347 11540.16277 6147.022939 7614.807873 28627.33605 13634.14464 1334.435793 5474.920375 5028.476258 937.2847856 7543.960107 6762.842317 3049.187373 4605.739225 4121.346359 1097.632403 7892.511192 5959.646282 5563.986966 19929.06156 14995.59034 27973.00864 28579.33158 3381.701577 1222.917228 16274.29647 6154.330048 15317.9174 1799.725812 980.3742472 5360.758556 23613.56173 9436.608504 13655.38815 29599.1431 11813.58681 6682.564887 392.301822 8531.280562 28445.26991 22132.15041 7691.155804 14291.18299 2383.826192 2212.337449 5480.126219 2723.187103 23542.52095 4422.718282 16257.62926 5980.826346 17303.00234 1296.915247 4765.687498 7669.306849 11962.97823 2021.46346 1561.288417 875.9606182 6573.386307 1960.476514 10237.26632 3155.159834 12542.18928 1447.677314 6391.46714 2327.757421 4047.341165 13646.84452 7290.775386 3361.12727 7158.790975 3231.811541 16684.59403 1890.738394 1041.221193 12469.52531 3370.477863 11304.38346 13409.11502 3100.779667 3935.905058 12255.7799 6014.112148 978.4325266 15772.84931 5214.330343 12565.01458 6132.923657 1028.626643 1649.85258 427.1461675 6107.346347 1524.736323 2257.998086 802.9698725 17205.94485 1756.330821 4377.364584 7753.26847 10175.20684 1451.094843 5354.598896 1526.704438 4970.331588 7451.741615 6162.273194 1964.494407 3142.604352 2610.913144 10883.73971 18014.94828 3293.029042 4598.076337 6313.51661 1392.97471 4752.389478 1225.523 6062.440024 1252.613455 16189.1769 19772.23994 4705.646045 879.6196113 1664.706791 11363.85903 2533.782793 1031.882451 830.7978962 915.1462834 12110.99302 12367.4611 4992.915613 1094.377686 6851.015354 1688.778236 20221.51349 8325.03542 12581.31615 TARTARIC ACID 1867.042152 1959.533246 4085.114189 1179.951713 6913.668344 961.4973458 1119.557955 1178.481209 2354.115715 2564.579507 6886.664521 870.2450041 3697.253185 1250.838105 7510.800741 12141.69138 4628.98389 11066.51508 2177.429737 1032.482734 908.7295144 2722.385604 2075.684914 1325.536944 2045.927366 8025.155243 1373.589241 1618.195965 1983.718113 1931.660938 2976.210208 2076.948517 14698.28768 21430.89079 4025.808746 10934.58855 2469.491575 7253.534339 3092.061471 8501.589709 1527.800613 2080.349647 11566.92643 1109.756919 2624.989954 21948.16686 3812.190012 1343.478287 1219.235906 8084.886812 12519.32179 2913.504945 3119.312553 1960.21032 2505.117919 2715.24811 2344.903454 4789.353127 4582.516194 6235.659791 3400.720249 1293.608976 2268.947563 9334.295264 2079.918549 9696.329891 2048.506878 2199.450283 6010.068064 2533.289302 1717.049577 994.1918267 3736.578801 1549.996737 2543.899658 7586.374523 1050.252049 1615.425015 1405.2209 2968.133921 2161.621534 1649.420323 2311.338158 8367.509266 3437.427712 1553.167427 2364.575909 2100.363306 8840.039653 4331.94185 2328.253721 2444.612446 4186.865453 2144.528128 2448.639267 11353.66344 2042.39334 1490.047753 4131.195335 8236.588048 2666.968365 12978.11792 390.8447935 1369.924592 1037.026051 918.8259379 534.5300541 2752.266503 810.7525078 1407.216019 1228.470042 1628.658833 691.8515861 1121.136201 1123.402403 1469.458988 2698.269452 8574.689033 1396.293617 909.9665132 1186.676349 2210.050065 3049.787169 1661.788311 1225.682204 1557.172523 6791.528094 1606.652999 1033.489482 1714.756172 1220.637068 2604.214037 3188.760954 1558.809924 1346.91753 1331.527872 2407.284673 1014.802873 1393.401719 1024.198684 600.7652466 2376.69836 2762.822731 1722.051088 5070.752654 3962.231001 499.0734741 2369.275093 4424.542097 2535.277815 4-HYDROXYPHENYLACETIC ACID 2469.816352 1540.5097 3675.44101 901.6041292 3005.207942 395.8388056 1676.929281 4247.250882 3853.424544 817.2708038 2408.752413 2851.776049 7070.506016 6875.212961 13133.47201 7426.499322 1051.328545 1885.665725 1509.647301 496.7330919 1263.150822 1560.493443 1623.104644 1236.187611 1057.731446 1268.497748 3111.554144 1996.526799 694.6410172 1202.405928 2282.295223 1605.666409 1745.952072 1581.460235 1274.320742 1337.583635 1800.217602 2367.814062 2384.74228 12136.0441 1385.920364 2971.134377 1131.573788 3183.507983 1375.554086 1600.284081 8271.878218 6689.057971 1370.07536 14318.19955 7135.58205 984.8297643 1772.755546 2290.10212 1853.692594 3567.320783 1239.035405 3532.720578 1901.705592 2126.589432 1268.035451 4159.737661 16820.53512 14692.73649 954.3682205 6916.766435 1245.478246 374.6476736 3197.041122 5714.17377 2026.832498 742.446177 738.4219303 1130.61377 789.6237172 1323.184179 1126.772081 404.4599253 1639.815374 389.1028154 1287.491617 1645.307055 1683.553285 1291.822033 2288.34143 2178.867148 6717.153718 2230.627659 3091.595304 1591.911054 2040.684039 583.4521206 1190.20397 1998.681547 391.3738925 896.2651733 121.8329084 800.531084 2176.676385 2096.681273 2311.046423 1316.802491 1758.196548 754.6385265 791.1744406 1708.640719 1202.98632 2236.400982 1390.203857 1313.786103 819.531901 1447.310482 839.1349953 1283.247911 1201.313023 3079.697499 1109.048908 1432.157937 867.6053203 1380.909183 1190.616925 2367.590418 833.9179374 817.0088921 1122.861992 1209.053303 878.5847783 485.1144928 2134.481655 519.6065602 733.6121018 1143.550099 1645.133971 1065.176637 1677.359738 773.2601646 711.754027 969.6614392 398.6692542 1793.084743 1116.956745 428.0010341 1195.332134 1244.787096 1289.115111 1768.296484 1046.462717 918.6756274 2052.382117 1307.972873 XYLOSE 3127.115851 3538.080222 3688.892965 1469.796262 6958.111119 5327.941455 2180.730361 2527.865211 2449.225534 2292.543421 2376.574423 6514.622613 3985.314933 2917.706284 5637.529431 2060.777418 2495.525025 2049.886309 1512.446054 760.5315568 1237.395087 1946.308352 1610.735991 2437.879593 1897.811044 1270.757878 3436.5074 2408.687513 1324.74326 740.9721912 1290.040994 2402.160732 3207.811764 4492.429436 2925.435842 2439.527804 1533.21375 7787.134012 1533.875496 4650.118134 4013.445133 2029.112549 3471.915895 2903.00651 2264.563872 4573.238174 3551.770262 2344.003636 1411.213393 6942.502805 2063.387454 1756.902548 1934.019859 2903.723386 3578.401789 4826.651331 2222.15789 3151.729537 3505.675403 6582.085335 2648.317471 2174.686809 2810.180587 5097.480005 3680.415312 3521.488096 4361.206111 1260.496846 6975.02677 4218.603948 1425.692405 4117.465799 3575.670694 1940.906745 2385.404789 2450.736288 1323.621325 1486.239307 6075.99688 1797.366783 1202.506764 2337.511238 2922.662126 1094.381984 2752.139718 3210.902292 4505.82086 936.3497299 2391.104423 3714.263968 1136.725241 1226.923055 2396.414525 1975.346094 1356.762827 1670.736185 10633.30551 1015.865578 2593.002915 5950.780654 2199.744372 1491.881904 873.0480449 1893.058225 1784.848468 3993.894683 1306.955352 2837.8506 1817.451852 1976.446434 9290.787578 2062.040835 1094.027685 1087.294699 1481.447533 9928.446771 2013.201882 3504.507589 2716.344816 1700.657416 1499.67068 8267.224318 3121.522045 2078.34621 20925.81712 1687.71723 29686.11486 2137.391355 1473.420815 2252.355404 6518.878367 1765.044717 5094.569676 2010.444818 2278.004246 1055.957429 4523.528225 1481.459768 3823.676185 2944.055284 852.7366898 1601.126016 4317.265089 2162.028831 4350.107572 1433.907085 873.66279 2619.262481 2117.817089 1375.388214 DODECANOIC ACID 4726.924114 4042.994393 4730.196582 4422.701061 5753.774506 3549.110279 3370.11021 3393.88778 2844.433417 2974.95873 3656.224143 3074.358988 5571.589703 4868.705965 3309.369785 3681.929982 4819.025037 2372.585498 4535.09916 3349.017598 6496.604162 3908.182723 7664.067375 3121.006141 3995.183393 3554.053825 2400.824491 1869.664746 3692.297241 4018.435031 4802.709362 4896.924264 4956.868671 3575.423026 3922.440383 2301.928116 5398.888464 10552.25083 3614.15796 5382.842808 2642.747971 4571.213393 4593.074548 2391.611904 3189.430799 3717.502416 4401.685626 4474.325752 3845.511781 4067.943049 2817.686178 2283.671956 3568.548852 3703.682854 2558.959613 3208.769541 3960.281388 3431.818841 3500.921139 9175.473298 4413.277834 3472.380252 4395.681889 5108.188997 5466.639069 3246.06774 2945.018958 3807.167325 5520.203823 3349.91968 2803.017217 2600.015116 3271.408092 3951.809516 3651.653364 3754.35726 3908.36288 2959.197841 3091.368683 2950.840462 7907.060102 3338.798103 3343.834256 3676.897822 2722.068008 2874.467928 4552.74412 4740.307854 4014.833925 2528.088243 4022.439864 2678.339556 3739.252721 4210.882488 3521.230616 2596.721464 8095.119915 5279.600125 6162.099125 5951.362581 2752.585326 3713.166314 2700.217203 4149.669038 6983.098415 3987.232135 11394.88848 4049.603362 3930.322024 3636.845991 5639.041727 4613.66428 15417.47509 5691.922252 4974.249394 5208.84235 3712.532707 6051.009928 5051.477545 5898.822923 5573.100502 4925.238413 4080.448554 4737.096425 4158.506332 3463.565909 3763.911396 2776.702954 2530.187087 2882.644159 3786.127168 5945.732909 2990.552042 3756.72583 6314.662861 6262.10075 3487.306573 4335.922615 2771.27807 2780.136324 2666.697774 6176.428346 3494.091417 4567.278735 5189.111029 3407.371303 2992.167161 6649.328229 4746.595959 4131.926638 TAURINE 3283.501603 527.6138358 0 0 0 0 2127.160115 1192.291536 267.6071315 0 0 197.6102193 8614.760262 0 0 0 3165.608945 117.1363605 1174.916457 128.1140448 125.9791379 0 931.5844807 0 0 0 0 0 0 0 37800.13481 0 3402.898881 0 9689.394739 1076.717559 0 14930.30647 0 3882.974069 0 1585.26347 1697.66701 0 257.8004736 0 7986.60022 1186.463689 6463.440809 0 0 297.7392311 797.6824015 4306.045014 0 836.815173 0 0 355.9755155 10201.18678 685.1717606 0 254.4559168 3661.347868 0 198.1611121 1655.992521 0 1454.20754 636.4007814 1779.236483 0 0 814.4452815 0 0 1785.662132 258.9750865 212.8944853 0 0 3697.239997 259.4011636 462.0097141 0 0 0 0 3461.249059 617.0924058 0 240.6523583 7061.19089 1968.345458 0 260.4879925 0 0 2079.883382 3151.714065 0 1160.542689 948.0708845 76.98099637 0 2140.494967 208.5254607 0 0 0 0 215.5322255 0 0 285.8632325 66.89936009 0 0 0 978.2839991 102.4549789 1790.689982 1281.733452 1700.111638 4947.338643 0 0 35.22855245 117.5477902 124.3130071 0 1313.930575 556.1862203 986.6579018 0 618.2517906 0 0 0 0 0 0 0 57.93709523 0 0 0 0 0 0 ASPARAGINE (3TMS) 4927.049942 2511.68726 7624.812743 4425.726578 2553.894689 6071.971803 5097.600173 5426.882952 5911.577405 4951.289265 15507.49287 4806.705718 5110.469745 2829.773904 4934.052621 6792.060318 4440.68624 8666.368084 4470.168093 5833.265394 6479.247037 6098.544021 4705.710382 7000.350611 6450.409299 4836.677383 5088.306188 4477.948556 4205.210657 6461.746195 3795.538171 5688.457722 5517.808815 13268.03045 10527.45653 7218.250305 7614.3147 17290.94702 3288.28177 14041.94499 4597.407184 4785.421502 5099.740234 4397.993618 4278.745989 13780.8385 5607.902556 2839.839208 4283.12506 5089.728744 7123.000419 5309.883858 5036.054093 4853.800511 2976.084821 6435.730717 4840.343919 7513.120125 3768.942771 14286.52162 5580.759067 5341.899044 6531.231085 16459.7201 10158.4833 2662.789943 5351.782282 4907.767812 2190.850124 4028.299405 4038.11827 4926.77283 6661.595623 2476.554297 5139.110604 15617.96021 6935.285081 951.9900032 4788.659703 4564.320137 3156.580256 4567.489908 6348.800908 4912.872527 4432.685635 3558.134381 4268.234735 5984.392179 7207.352467 7430.284366 7673.631982 3617.864831 9828.615202 4213.216034 3786.684212 6676.534519 4576.630643 5864.796715 4890.962099 4776.452925 8058.390768 5324.239089 5172.945796 5290.336356 5818.297977 5829.123814 4868.922658 6758.782699 4262.293117 10109.46295 3306.273144 1995.411249 7319.061517 2806.115487 6081.038503 4624.78185 5246.698111 5295.560881 3678.001002 4259.203261 4606.533475 9800.579704 4083.085866 4315.539831 4604.060582 3861.259068 7146.124007 4442.262713 4987.052285 3890.233796 6207.723527 5979.081401 5005.675982 4089.06094 6065.515285 3066.315077 5646.774054 3317.015975 6303.299141 7780.254251 6828.892725 6524.574153 5589.184712 6655.882336 5688.198562 5772.46785 4708.798017 7313.532389 4713.593973 8234.467102 RIBOSE 8306.67186 4329.199745 26328.25828 3118.669862 7923.189113 2312.355913 3100.986535 2761.113573 3732.512199 2074.885489 6523.984095 2295.798068 9785.518401 2210.009453 23870.84829 2251.831483 4419.417323 3948.898114 2076.146229 1380.229674 1404.116998 2820.557152 1857.85044 3455.082167 3092.155488 1926.261576 3624.871032 2315.189616 1952.953498 1278.430902 4441.500646 2264.765186 18236.2417 23688.97548 5497.992097 3085.857619 2108.883465 8441.949653 2094.314821 10801.40011 3627.297029 8071.565262 17547.7197 2415.816486 5009.242487 27049.7491 10754.82664 2212.247729 3239.534246 31179.73948 2169.708825 3256.376381 3143.006888 8007.875745 4237.779711 11033.17919 3076.729873 25510.64977 4952.186961 7185.007064 4269.560134 2900.694943 2549.643585 10365.39643 4811.160402 2719.121958 2169.624266 3227.764777 6818.744077 13636.71982 2007.712328 2122.671062 10220.95901 1750.685427 1860.378563 7193.491973 1753.340304 1296.88264 2210.437108 1560.650465 1467.545036 2924.556795 5191.1043 1575.450868 3087.702406 4702.366975 15487.97814 2411.73395 7779.48571 10753.02838 2454.489151 2665.348946 4829.623045 5873.183481 2228.084764 3337.584863 1940.742391 1041.617575 3646.669388 4415.834221 5514.622766 2065.704966 1303.235662 1004.046279 1503.719718 1301.170791 2153.168119 1506.790065 1693.020817 1237.544408 1504.94037 2335.927252 1368.042218 1173.517387 1132.694963 1769.290285 3060.417057 1248.485108 1188.229172 2300.174154 1646.161034 1629.799234 903.178488 1317.473771 1889.368717 1615.254452 1872.886399 1421.067252 1299.476854 1148.716523 1451.309187 1640.331666 1543.90928 1545.33757 992.5115362 1399.771942 1342.092038 1079.232596 1129.58137 1094.698578 1258.183823 1370.554678 1475.634967 1705.442072 1626.326867 1270.091419 898.79779 1598.051668 1117.681098 1099.80294 XYLULOSE 3547.140418 6960.821605 6026.475893 2391.973908 5265.529933 3290.104641 3473.639225 5312.372326 3968.028923 2426.817643 5610.462444 3544.497587 4473.52707 3941.019356 4043.134386 13386.43312 4247.739266 4023.404304 2573.173394 2029.442937 2419.919261 2779.646318 4653.986923 7389.981565 2908.054814 3251.761489 3832.420986 3466.998951 2216.963507 2553.229478 5487.784665 5157.645243 6675.912175 5076.30696 6541.661341 4387.710055 6621.57791 8234.651422 2241.773507 9488.084473 3768.047107 4354.536026 5791.427731 4669.308362 3633.317466 6368.536866 4756.803466 3278.417576 2396.141372 3919.145132 13167.57534 3370.96259 2645.886608 4000.360291 6222.561445 8112.882024 3210.491272 4691.930761 8684.851726 6518.225487 4000.537848 6004.166156 10762.95639 11560.07462 9937.512937 14676.89713 8436.15545 2725.240866 3646.288478 6483.228013 3302.23988 3819.78965 6754.629765 2208.433928 1906.49943 6010.647127 5754.77374 2263.164567 1476.185728 16477.78367 3288.393497 2606.636464 13539.37846 3339.557396 3035.507749 13306.20642 5155.618912 5811.104737 5474.339222 6112.376391 3783.780598 2713.542899 6941.141498 3619.912142 2193.962632 3915.478348 3871.015049 1970.366403 3697.376093 9737.958485 6467.138375 2152.279169 3212.6716 2675.2301 2708.360666 2523.288634 4047.156124 2458.919634 2915.233518 3042.816278 4025.364098 4239.959211 2733.710509 1217.202399 2323.569681 2173.938336 2817.460993 2436.380235 1837.609216 3741.782302 2465.111828 3587.547024 1429.950366 2799.26908 2602.05858 2328.322693 3430.207281 2385.723773 1946.521575 1962.291721 3891.280285 3739.275428 3641.037654 3439.607528 1689.056807 1470.500897 2523.701121 3612.487176 2954.255614 3500.082549 2008.772339 3267.744808 2672.052374 2698.950822 3459.213004 3719.656996 2034.946512 3397.810649 1429.896385 2777.281606 LYSINE (3TMS) 701772.3719 405860.8081 989759.3934 469453.168 218634.0419 650282.5238 217194.2433 312272.777 490284.0298 252936.5947 542595.04 226189.8687 115767.6486 87881.81888 125842.9149 451060.8464 72076.7371 234405.3607 109078.0348 229615.3085 156375.3842 77350.32994 90573.96174 205099.1325 115797.5668 105395.4944 48556.01361 72900.01015 60563.41218 103079.9447 40212.81533 82434.68195 93614.90735 151431.7326 71036.85138 94517.79909 73408.41591 108096.1473 42671.83747 120301.0238 350009.4384 267393.4515 336185.855 401962.2854 582888.1072 1172756.75 224919.2107 177881.0113 206096.7757 313613.2094 422874.004 431075.1761 170956.2974 255747.2106 151825.2926 164209.4268 281941.9275 246838.1223 219025.3759 216530.6584 210057.1756 204357.5426 132994.0588 318706.9174 421954.385 161585.6428 100865.1574 153755.522 84094.18194 99210.23615 68024.41412 109624.4746 196764.8694 69413.51635 65013.68301 170872.1633 88866.04321 20783.20344 95369.69157 146270.9539 44383.48403 81563.15922 53086.41975 61916.63517 71442.86375 45684.60415 84836.65954 77759.45313 71080.41611 115618.1755 111732.0181 43466.31733 61573.33303 56895.33466 45256.43498 63698.92949 55670.30661 66811.71063 61812.82799 96828.50043 57463.04711 34363.46942 961542.3244 1372151.422 1309962.409 667856.84 198761.1825 270298.777 79182.29647 765130.4558 244440.704 118134.8351 262311.7517 82606.55979 169558.1437 187196.0442 73074.63093 87559.6257 51071.84596 106070.7366 37246.32541 186190.2706 66373.22179 77702.48879 81490.72986 65216.16992 72156.31582 55648.98501 41376.82214 46747.14298 917841.5939 834433.8336 453106.1739 486407.1288 455516.0455 106967.6561 215645.3333 134901.9493 200946.4929 296111.347 103262.2136 62929.93996 72154.49115 70420.53153 34720.98325 46217.14908 45046.21261 46992.02394 35635.31668 86635.62872 RIBITOL 48887.02478 43823.8506 117349.9648 16702.06522 143481.935 18430.93896 28605.90958 28852.07414 30203.57046 21565.25378 57645.72033 22213.77734 65443.09536 57439.07935 134635.5179 38850.76891 27229.93235 60512.41416 19287.88532 15346.31556 21333.02725 27418.98721 19252.93334 35156.70063 25856.47415 17122.74199 54799.39627 26582.95651 20613.34481 15440.4544 17901.45965 17228.53048 107184.0701 129545.0446 37773.91227 53025.75981 19906.48984 184892.5627 28548.02767 136325.8758 53818.8926 72002.93842 94489.16826 33429.28362 64402.51495 146924.0083 75038.76703 58336.23555 31161.7619 142291.0079 42002.27668 29044.6428 28749.39526 55829.96498 58449.00422 120001.9952 28513.44701 115081.9102 59177.51233 164087.0302 49992.98459 31959.78551 33684.55694 159222.4145 55802.56997 63600.87049 43735.73797 20002.8011 152163.7722 73970.81624 41395.75056 21253.61194 83891.05058 24849.18229 26724.05929 66804.79476 23670.39142 24763.81351 23390.82853 42344.18594 22108.20248 33442.04112 78333.47524 20440.12207 29179.96762 90945.25554 75895.10573 19841.41211 120719.72 85569.75662 23467.5718 53217.06612 40776.20507 51026.46824 23264.05826 55671.00425 31978.8823 19303.11956 39125.94752 94571.78937 62066.18191 70241.6324 21161.88598 20726.43089 34704.43617 33377.54842 42246.08354 36572.74058 18782.13348 25569.23041 39477.70708 45251.33839 17346.28993 18096.47011 17210.79979 13033.74055 26588.22728 25360.6071 26071.01119 37596.45645 32055.46079 35587.86098 26379.97331 26763.56729 51188.68869 28794.74737 68896.06613 41174.67009 19322.06349 21828.38262 45086.09027 48865.24178 31315.80686 50312.8576 29636.27963 36176.34133 32773.53543 35692.80375 32287.77377 32215.38244 32689.21189 39092.29311 34913.11575 41680.86412 87650.4988 60560.18726 32164.66014 35497.08815 30398.81193 31817.16037 LIDOCAINE 1797.537374 34802.78286 1834.357516 1815.310327 1877.863742 1832.587063 1805.738637 1726.290834 1772.232659 1743.821061 1723.820906 1628.655653 1658.704883 1648.732125 1714.403273 1724.019033 1743.496757 1722.593537 1679.251725 1747.009702 1679.721838 1667.787791 1686.634546 1696.506328 1695.988422 1695.097214 1689.531662 1691.49404 1698.388795 1673.882962 1657.440249 1653.621431 1552.417373 1803.947036 1667.231673 1719.996101 1764.342635 17240.13641 1736.462825 1750.138553 1826.784312 46877.95694 1837.965005 1837.345893 1854.679666 1746.399506 1775.5892 1770.841327 1788.610131 1799.9748 1797.375831 1808.132982 1727.831917 1688.86587 41269.5398 1760.480729 1736.965521 1739.685117 1782.848993 16957.76208 1753.85263 1750.48576 1762.97402 1690.893412 1678.255956 1769.295643 1741.927617 1750.690064 1846.222014 18962.35888 1727.414061 1744.196187 1755.361166 1779.559974 1710.376283 1778.473358 1752.367156 1811.014591 1759.458556 1729.345846 1734.384756 1762.828988 1702.852278 1692.343275 1734.906315 1704.903872 18567.4804 1792.628711 1791.53678 1756.429997 1767.84641 1731.31193 1714.991311 1750.158973 1701.62562 1748.24156 1692.123728 1673.584148 1749.271137 22780.89884 1834.649184 1710.873743 1815.0687 1685.715249 1711.264111 1817.058546 1762.186992 1770.705449 1797.677401 1730.18363 1655.620002 1738.163109 1630.443644 1637.492017 1718.616628 1745.200698 1702.736297 1711.742554 1669.541989 1679.938178 1688.818334 1681.925468 1582.386978 1666.231595 1632.066849 1652.464651 1693.929521 1732.55176 1745.75926 1635.697461 1844.791539 1819.00864 1801.899202 1826.017092 1754.560395 1781.705448 1728.957151 1758.757145 1663.432215 1768.909644 1749.801689 1723.494097 1701.944188 1720.903819 1749.138549 1700.285081 1705.26244 1681.529519 1706.999266 1728.59851 Drug-like 22856.28689 2092.050209 1997.615335 1668.875294 0 3189.923215 1578.817482 5215.124609 17248.54972 13700.6208 0 5485.855126 11212.29211 9172.446389 40659.3595 31712.75544 4371.527536 0 3903.14076 1391.202059 0 8381.745507 3914.67878 4626.372756 7475.916964 3739.384454 0 3750.606119 3058.23209 2186.649109 20676.56711 13364.5684 70561.50936 159888.035 2884.310794 0 8431.793454 6969.904316 11907.50441 0 1727.529031 17789.15008 56965.88737 6747.959015 10438.75539 164928.223 9540.24077 11030.57062 1330.725937 44765.97328 28991.67216 5525.051682 7123.850992 22669.08362 4504.952252 3783.859913 7926.93165 1621.966424 5516.134783 6567.391919 4609.709328 4247.261949 4774.721303 0 4219.694893 6463.826751 331.5468898 706.6952224 3664.750698 831.1830786 968.5034836 1227.332717 8079.342325 3372.859338 15045.61003 0 2922.364294 7084.085407 5921.164527 9581.728885 5149.966469 1565.392141 6583.794522 2297.638053 11103.97872 284.7189466 784.6281777 6672.164061 1538.930094 8399.833725 7493.311648 1133.43221 3212.750389 1690.653568 3129.289515 0 9455.587393 2216.941134 2788.338192 7509.179891 0 798.9780381 0 1479.496084 1346.764855 472.4352219 626.7511733 5915.926905 1260.171858 445.2339208 6247.758015 6126.445572 0 2709.503458 0 3009.889471 7925.102306 671.573662 2062.44087 0 2009.693817 5275.07891 6882.855892 2131.665621 7286.634461 3864.013176 0 1981.461696 753.5860805 3095.830062 1079.20305 3881.764438 5048.32093 2210.698025 1314.750589 1931.368706 3856.150765 0 0 0 0 4027.231207 2753.745695 1364.676728 1049.48313 3912.355972 4691.745393 3124.842357 0 3621.413878 GLUTAMINE (3TMS) 8381.916774 7395.796267 13911.15595 7534.748065 5940.308971 14614.27097 12814.7252 13165.84476 12381.4081 13817.45681 19101.08486 14313.71165 7615.114119 12392.96981 9344.640775 14984.59876 8533.83546 13004.43281 8376.107606 9589.336253 20581.63168 15124.61154 12788.06313 14652.72515 13072.11343 12936.4169 14364.96137 12233.44873 8810.10881 12522.31844 11934.12227 17213.64789 11497.20306 24877.03094 12577.59574 16384.10953 16985.91466 35832.8459 7888.171794 16013.18438 12645.60993 11699.96049 8224.280743 8462.202733 12579.05572 22125.71748 7371.654494 9486.987268 11895.44978 10333.65533 15873.22509 8653.121742 12214.61976 9612.461578 7553.220443 12044.62232 11696.14683 12819.73963 6082.48648 28871.99774 8735.939948 11073.57292 15976.07057 20593.95449 18386.41284 7246.44519 14736.70764 9393.035755 7377.503169 12018.85134 10395.57782 12722.74839 16044.00105 5228.940391 13667.61688 18169.47665 13094.27151 3202.477468 12554.90977 10470.61265 9224.03626 14675.55132 13547.89272 13907.11292 10674.87856 13498.29225 12423.37847 11693.91462 17609.01501 16347.09399 17425.66206 10537.91862 13119.68353 7695.449003 8515.501809 15845.47876 12076.12301 13604.56554 11405.8309 22590.96966 13261.45586 11779.36572 16921.88549 16316.5998 17409.83064 21093.02128 16679.09987 19266.45576 11573.44711 25313.16324 19210.15888 12238.98584 13702.79186 8279.70547 20311.75706 12541.01222 14417.06823 17193.31279 11297.23413 19215.13288 11525.62219 25355.58708 18443.77515 20486.87287 20044.50102 21849.43844 19571.66169 13930.87118 17509.38346 11276.4983 24561.55454 23930.27134 17083.2057 11962.84664 16068.84895 12111.43974 16392.24275 10719.6248 18110.341 20875.49235 21612.9672 20300.46247 20419.92636 21093.69174 21194.3118 21523.90884 13463.61538 22847.50209 12123.67779 14494.29851 HIPPURIC ACID (2TMS) 9816.950777 2041.129339 21380.65976 16184.09667 88489.32121 3684.721722 54766.84905 1749.883475 0 1902.508777 0 9075.412186 33691.06069 44896.07492 111221.9124 0 10032.08034 6646.340063 1193.947977 5542.679447 58328.90073 8301.135763 53098.62877 16595.2249 0 6765.698013 5506.183686 5132.55675 4294.659133 2577.779762 7813.725815 1348.80388 141113.1868 254094.9598 0 0 9599.200165 0 33469.74214 10734.18312 9559.562302 22915.32915 160301.7939 10403.66489 8571.711189 274412.9187 36329.14689 44958.1196 3803.181341 98518.02075 0 0 9036.560923 7762.590495 1489.817412 44742.61772 2466.49104 20489.43141 0 0 16605.4767 4841.843612 134817.5616 12838.95368 23859.76493 4508.755065 10938.72479 15175.56504 96719.87889 0 3010.306904 7726.207711 0 8401.302638 1330.102623 0 67381.43776 25326.43538 4609.19493 4153.888722 59796.38323 79361.38582 5408.826451 7013.070531 0 14763.89923 0 1291.887758 0 0 848.5662766 10815.50563 6102.510747 6813.952267 1775.36273 2845.554513 32492.72387 2784.286161 14360.34985 45708.00091 5840.911454 28631.47209 48161.63792 18527.6963 9034.333662 6671.027607 21320.70041 23138.39834 6215.769226 5747.670019 21885.08893 13397.18186 5143.506215 9540.574323 46524.09787 15897.03316 7430.741201 3855.985393 24489.95492 10954.31688 10806.74852 7518.767485 15896.65958 3420.218054 34748.87931 11604.1576 11454.35142 8168.404031 14701.03873 16332.98438 18351.98623 6261.02774 21653.42271 5489.616049 12577.85862 15403.4375 40154.45351 10218.37901 31061.82423 11414.77393 6889.552517 16291.6152 24273.128 28145.38195 106977.8967 8392.60716 12927.59456 9947.928636 9379.391967 15532.03381 ORNITHINE (4TMS) 5443.542347 3154.639934 10070.62276 6472.791524 2310.398357 7953.427854 4587.178052 10755.94276 10053.87587 6538.16643 17222.12007 9949.457386 3566.215499 3751.964739 4880.906119 12442.82004 4267.498896 14927.42139 6792.013479 6310.199043 18699.78332 4633.114483 9658.23162 13795.98946 9426.868979 9993.72814 11159.35663 9775.144059 6508.225863 6612.953622 7290.527176 7531.694411 7037.10795 19604.09376 6642.250985 11667.30689 10433.73423 9976.161835 5395.189998 19990.66593 6579.468162 4461.331424 4822.820174 8005.928503 13089.09263 15180.28664 3078.871672 2609.629835 5449.298865 6370.71081 13707.38721 9190.137237 4355.288318 7380.343853 4154.685411 10976.01052 8398.807284 15660.64542 12216.67558 7802.204012 6132.053411 10384.46502 9041.118431 20678.49916 16143.70346 3469.588757 6419.003269 9474.734625 3450.588945 3925.311064 5615.823113 9297.147076 15734.47237 3902.575023 7104.903079 19499.77473 8030.514553 1792.300773 12612.38542 8612.718762 5443.655621 5368.989488 8764.013055 10376.88485 11336.45616 16773.41259 3910.667617 9158.540083 7126.733312 18856.44698 14081.48593 4336.936386 5949.304857 5231.808556 6062.892083 10833.85295 5747.580263 7535.033695 5266.472303 8421.058757 13646.73218 6272.063143 6951.713122 5056.021937 6961.992824 7310.632215 8403.869763 7942.204174 5029.901367 13123.44283 8797.412818 5701.754386 6667.42754 3091.584929 9650.032367 7258.289703 4393.627226 12059.22629 4968.556959 8090.582267 5542.138832 13804.12296 8357.640556 9169.272468 16434.91317 11521.53437 10115.58246 6481.476134 8741.598534 5799.637966 12637.43697 11128.69486 7137.322738 5753.171183 13317.1134 5253.655466 10347.23223 4140.114319 9596.894927 9011.415364 10564.13606 6071.869704 15152.97642 10055.81465 6999.469428 6882.187247 7483.828428 9199.648 6813.77207 10536.38412 CITRIC ACID 13888.97211 10194.60361 12004.03559 9481.365839 11058.73958 11760.32205 18900.0644 11944.20628 10882.69001 15489.19993 13427.99025 14179.07612 11034.81069 14385.18779 9717.809221 12134.22063 14018.29509 7141.872804 12185.21027 13673.84494 21601.22284 11129.70386 11217.80636 8534.557834 12577.45014 11490.49898 9555.427902 8566.289651 12348.98493 13304.57974 17638.47913 16645.90453 27612.33033 20015.39368 13212.25526 8034.101789 8785.250096 71112.7788 12117.03759 46332.00128 9579.65693 13867.35147 23566.3873 9318.405919 7915.772814 20597.03578 11527.12508 13653.77691 9560.717352 10477.65331 13315.55928 9845.886799 10320.91598 13460.82394 10142.94674 18027.90949 11773.73129 12400.47551 9542.996375 61147.78186 11194.25672 12379.43529 10939.84145 49603.48549 11177.74409 8730.29447 10570.01678 9139.769259 11066.87016 7391.652347 10981.74699 10608.20121 13216.11422 9714.024712 15643.10148 13186.78713 10433.00992 9301.97461 13218.22564 7371.048445 10720.8103 20428.83753 23232.58124 11813.68429 9506.708304 8301.745253 7526.134474 6467.206845 5941.333142 13655.07228 10385.50837 9463.928116 13157.41334 8893.724513 12541.54803 8616.499904 12215.44119 14778.86375 14901.45773 90359.22324 15626.31865 9859.765382 19326.85152 20693.27849 20009.24083 18573.97245 25707.37123 20678.29823 19043.99516 16967.91086 19035.21504 26906.18554 23719.15065 20289.61775 15673.78365 9396.742292 10608.04713 25726.34942 18856.36374 24714.13052 24932.588 33659.81375 18885.78858 22274.73937 30043.63059 23046.92449 19726.93856 17237.73498 13452.23894 11674.51801 30361.57914 34795.81628 18691.70105 27485.81793 22026.7512 34358.40787 16879.23234 24262.05481 22389.24314 31343.89962 18655.80234 25514.60661 15135.95697 19355.00525 27825.87909 37937.32749 14421.97287 32719.7619 20520.97618 26108.17569 HIPPURIC ACID (1TMS) 79391.23401 19813.12654 109420.0373 111032.8511 258539.8983 74235.04762 302451.5912 56428.41935 46194.42574 61279.03462 48892.73237 67777.59078 327749.5798 128181.7782 170159.0966 42761.41875 85149.47579 33557.27049 52040.01097 44786.92305 152441.4757 64767.42699 151648.1231 72739.97082 55158.06612 56920.79941 78721.47507 40263.19647 53440.36957 43474.08829 50288.94708 40602.46941 450848.9136 328711.0197 62835.73878 45134.4177 84237.95101 329421.9245 104399.0392 153545.489 68825.31679 61290.68102 319648.4586 41768.38418 53575.51328 341868.1818 317974.8813 96956.51404 55575.09778 151697.0762 40217.48248 30615.30765 61001.10581 76766.83518 19422.05971 128211.7037 53650.81203 95414.19003 32479.34867 261051.1444 73231.53193 56682.47939 151276.0994 160315.2953 91230.55321 24241.11961 22228.15768 106304.8185 216979.7039 54119.8135 17679.50711 68184.11735 45753.48878 57593.08582 57352.33751 47259.37255 162211.9546 68537.24352 59310.76144 41429.93844 114368.2214 241684.4419 48534.69562 56136.15466 38568.70229 54076.14101 57418.03279 65125.60352 35046.0425 46858.62495 71994.95574 50228.24462 54161.71225 68003.59366 52828.66899 42824.34252 83917.49205 45994.55527 74985.42274 236019.5062 49138.63221 35764.10473 120960.4134 72758.27967 91445.96113 76996.6445 76082.42336 73697.94126 69600.67593 62716.27295 69440.566 68156.27245 63219.9088 38214.15121 123386.3622 53343.2228 65568.40175 68923.31393 96279.70393 81851.06788 57536.35181 61776.00117 82143.29042 62268.74094 167548.5268 66245.6554 70428.5077 64845.36976 78239.11083 72776.54192 73748.00148 66211.91451 72339.64599 43646.06919 110873.5956 85038.42545 115868.945 66715.52103 119326.31 58326.84733 73523.16737 70815.49996 83638.64321 78104.94071 160589.5763 32327.52025 33957.45939 38092.80922 48221.59126 61277.08858 1,5-ANHYDRO-D-GLUCITOL 17690.76365 1768.733359 18125.28662 35899.57703 19512.88215 37699.98106 21693.54208 25553.13235 18942.2134 28602.15304 15662.63676 30741.41834 11050.84483 21319.75511 11739.09068 16449.44027 10176.20941 7079.285239 23437.31633 17852.10981 31528.93881 19204.57641 22194.9862 20119.43405 19368.75311 20965.52737 16788.31295 14229.4117 24006.72562 18304.46815 19194.81553 14961.96671 10031.20359 2262.750899 17425.3497 17714.23985 38804.95192 21778.26092 39332.04063 20253.18671 15419.27745 22031.9522 9517.595452 15291.61742 20008.90246 2085.201011 10792.62302 20665.128 12110.67919 11422.64008 16077.52681 10454.02219 19063.16953 17734.21755 3059.509863 11138.56157 18998.92887 16999.04317 11010.2811 19397.56994 21329.77106 25038.36481 5462.868829 22880.04239 27734.29852 4163.152649 1635.670032 34616.97819 18369.29364 19501.73793 1618.011171 32948.44737 17270.99851 18575.04701 27176.73888 16866.44851 22652.85023 21890.9407 27051.6753 18725.35682 21471.10515 21985.41553 16289.48489 20625.15161 15908.51261 16975.15955 18943.92967 30756.13079 13635.98361 16672.03354 32981.5319 14705.18643 15739.61859 10393.02737 23317.94307 17055.84466 9575.728177 18243.7408 10337.02624 8238.333828 19202.66146 7670.417282 17007.19372 16934.13349 35363.84327 33171.61512 28720.71098 25166.44631 27835.8361 27810.39494 25580.98465 25285.05875 13094.63638 12279.55264 16767.3967 15460.73298 18995.72613 28079.42485 29655.51784 28751.58194 21562.26955 24986.12411 24153.02737 26004.32109 25008.16033 22635.46079 32114.08051 28491.81369 38349.67558 31724.8975 26112.4093 22881.30969 13334.05409 12388.30862 34436.75687 33996.72166 27259.89108 24574.52733 22348.76629 22390.85827 29640.47408 27632.20636 25374.85321 24045.04179 11209.06287 10171.67212 10585.13239 10552.15824 14594.27472 13888.71283 FRUCTOSE 123762.8449 473442.6189 503828.3041 138421.6482 264872.0549 2453986.182 144183.4149 229932.7322 593756.4243 172878.351 298345.1319 611329.4716 222885.7042 1035449.939 91849.15537 302212.4911 182149.499 146111.5322 197800.74 503797.4168 173848.9706 219376.3586 149330.125 193470.7126 199601.4427 238743.1419 274895.8122 405100.9822 181511.9057 344565.46 460548.5022 785200.0882 331445.2488 96991.01634 253287.503 557626.7494 341443.8204 380526.6469 555653.6335 377663.565 351338.7284 509023.9024 228750.0613 435921.9495 282218.5678 71437.05394 240711.8929 1367322.665 169186.4209 129494.3871 588843.6882 484749.001 173902.8267 107746.2648 310503.2719 300585.6533 204513.7944 406755.7772 433836.0967 319786.9455 213157.987 295346.0419 789927.5418 450841.2195 478528.9527 1938050.472 413316.456 154044.3858 215225.1775 781232.6137 704518.9152 2030444.363 613329.0425 115072.2798 151292.4743 385584.2878 168287.9957 252249.582 630913.6868 307256.3352 289842.2866 165965.0607 296552.8594 192193.7846 313217.0946 540506.8111 810281.5396 271923.8491 131854.1211 338050.714 899837.3581 386202.021 226328.5466 252469.1826 277010.4707 912623.4696 2035604.539 672711.0947 233918.9504 380309.3521 638122.787 261373.6035 309832.2271 258413.9667 185168.474 2087908.081 157231.1343 5642524.672 334410.5416 1771634.216 450044.4258 341839.3242 87734.71595 189710.0002 205114.0302 392785.922 169808.7827 1687490.015 654829.985 291504.5526 229798.0736 4872614.329 348263.3303 271019.2339 2975836.162 316291.649 4729050.891 2490459.992 317222.497 473255.8013 2769281.761 220315.2948 366471.4609 213965.3787 154497.2307 155455.5821 651838.1696 514165.03 697748.2673 2843141.348 161598.8521 222577.7727 805943.7564 604001.675 210129.8444 517003.9843 209041.8699 278312.1928 426532.4586 3063570.363 HISTIDINE 273494.7122 122627.885 279101.1648 236956.0876 257706.7528 202279.7383 300130.6151 246066.0709 242915.2046 250625.4505 363221.7064 227115.488 321366.3305 165691.5332 320943.7219 263972.5996 238832.9033 345195.6866 243565.3873 247254.8654 442354.1861 246602.4383 239136.668 354340.7942 238884.4919 255462.4508 259161.767 158041.9265 256978.1134 240536.9817 138496.8122 153771.3593 343914.7826 481906.4112 571427.5393 239236.5511 270938.3362 720825.2861 155616.589 515526.0625 231831.1077 221569.5837 378385.5315 168455.2208 205588.1498 499449.302 341023.8047 164836.4038 346617.142 367406.0563 262160.4457 209781.9994 251828.0462 320224.1688 152939.4015 315570.8652 235804.6493 296370.437 271045.9381 657428.6522 277152.5618 261140.3831 239782.0964 550633.2396 404300.8106 137651.2011 199187.1004 266953.3908 278503.2063 263431.3029 165365.3481 207100.0413 352583.5991 196133.0162 259005.7013 365648.1943 355837.4271 91992.29715 234596.2336 219818.8798 192905.2101 328672.4135 266472.5415 250590.3457 238640.4118 177356.6034 250931.3376 248931.5933 575288.736 345994.4614 213167.5093 194776.6319 581374.6227 238294.0617 246576.8965 234155.9781 157828.8924 243639.2645 238773.1778 364818.468 327616.3626 218841.2822 297834.018 300178.6858 396873.5205 294361.6673 352876.7703 265800.0047 263895.4471 468060.8102 273495.1794 158494.9825 409035.3752 233806.0227 349120.9276 295123.9092 252091.8115 324113.3174 213162.1125 246497.3289 235352.5971 289431.341 335685.4637 305596.3165 304073.0948 219984.3567 474883.5423 308572.6661 301180.7152 245185.0519 341825.7287 417254.5096 347238.5895 248352.3239 423893.0186 256158.7618 406912.947 243114.1727 358147.491 372369.0417 390032.5463 357588.2573 321745.1736 332553.1903 266544.227 280796.9803 322046.2012 370277.8447 266397.7194 307034.8197 LYSINE (4TMS) 30175.25989 17597.14843 31788.19285 31763.695 19245.59954 38159.34955 32801.24235 46807.80053 41460.79231 39128.43823 85453.82458 49839.57742 27134.75318 25608.10737 40381.0547 45404.9146 33167.70114 84061.9904 32434.18733 57443.426 70348.99021 26707.39775 39060.20723 65143.01548 43188.9105 56898.19811 33359.80266 41973.86078 37893.88467 59852.47511 40574.68978 43578.98798 30248.8525 70098.97656 49826.88578 71892.39704 48133.61955 69733.25534 34240.73163 97431.96336 23460.17306 21780.70522 26467.30873 31256.31588 33629.0517 53812.39012 26377.56129 20069.53504 25426.88162 44176.18153 44479.06057 44088.91193 24635.42747 44493.73431 24285.56214 52167.7386 38476.68124 47868.01589 53427.23005 63692.00339 37379.27648 44233.60816 26670.27097 97358.26086 71394.68664 31154.34745 28364.38803 41698.5195 23183.00983 37352.30408 29926.8728 45361.31024 47443.31646 26435.36342 42631.69897 92094.68592 54719.41681 16649.86448 58923.68055 51081.99405 27887.75062 36452.36542 45612.60111 56883.04216 45552.27851 36218.97785 38677.23925 46857.52187 38628.51888 51118.55317 70597.17852 29484.24218 51447.45267 36506.56601 34257.12698 68396.45457 44872.30106 57201.43259 32693.87755 39115.93722 62984.7296 45761.3103 41586.24904 36242.87785 38946.6599 50727.4291 32445.38689 43385.23468 26394.69805 71507.33598 40913.68149 16390.87812 57666.61775 27746.7564 58325.83826 59800.46539 28716.08007 57397.01016 37084.97969 53862.73785 33982.40251 66920.45053 51087.36359 55738.77932 46124.38525 44244.19021 55278.56671 43438.53773 49360.76115 45656.13278 62189.15263 55690.16219 47923.31117 46024.76079 68485.75589 32394.96846 54045.47157 38268.79672 63741.05905 75033.01965 55345.06089 41351.79387 55088.52946 57685.26964 35207.24377 42994.54208 40104.93048 51593.80973 39921.02283 64400.08989 MANNITOL 150723.5088 734761.1627 1448213.03 214993.8582 935924.1593 475026.7252 336839.4759 213956.486 772862.9828 69470.34342 199916.682 228908.095 1495645.9 160332.6042 1919421.332 1792660.851 614190.9013 334625.2785 193062.4514 0 0 1120995.225 0 1491101.824 1338801.388 203156.836 1378274.876 207025.9024 191528.4367 0 328779.24 409340.205 1525411.52 2590534.089 872988.0682 219943.3548 1382220.131 256452.8589 1634375.018 191104.0457 1395156.586 0 1717989.389 221838.6933 2209611.568 2582643.117 1542092.118 152621.1403 92427.02471 1942227.409 1801899.227 160338.603 1076606.308 149953.2747 677232.0636 200882.5877 1356259.734 1299009.539 701738.2778 229020.0622 1991031.967 202363.1558 2113578.426 221961.3236 1591270.831 803086.2414 1672464.77 205124.2698 884235.7256 264194.2002 1382391.893 400877.9121 1924631.813 0 68718.92816 187292.215 94988.81406 132287.9755 208558.0064 1341415.527 41420.57674 320871.3076 1333040.443 198848.6425 619408.9752 849921.2903 267869.4464 1269996.773 754002.8903 1851863.865 1498157.315 1166383.116 845405.5383 1107941.638 174269.1518 220251.6302 415611.5335 0 592142.8571 1223110.63 258100.2819 291390.313 0 0 0 183935.9911 13461.93382 0 46846.87384 638402.5791 204082.7589 1767851.515 0 1015422.446 0 896617.801 1135028.124 0 112060.7713 164936.3303 80797.00967 189809.7742 77346.54802 0 526691.9093 0 473570.747 107644.0184 0 804238.0921 0 1741495.225 0 177026.2703 103374.6045 61061.42133 73340.63337 100772.6806 93186.58165 130962.9944 76582.98726 1302471.491 78844.26643 93324.61409 275435.6813 773612.7091 91442.42466 1856578.984 68035.86974 132341.5019 GLUCURONIC ACID 5945.654453 2984.699199 8501.024183 1431.674745 9938.280878 1408.037727 2077.803259 2651.007291 4917.354884 4983.259318 8501.310104 2624.307143 5054.073779 3615.119973 8802.889341 4393.949843 2776.809168 3980.339466 2478.575547 1205.436694 737.9577942 5886.179043 2103.233278 3368.130563 3511.826693 2303.072081 2748.868014 1987.505497 1734.05496 1862.473776 2482.293013 2506.890089 11553.09009 10088.87446 4322.575984 1843.262489 2058.399741 12934.41194 1977.831158 15177.20153 3842.336335 8666.477357 12425.25609 2467.555534 3617.861802 10467.33651 4618.307508 3891.128675 1613.922541 10971.4464 2455.814511 1664.687766 6043.956044 5829.402029 2905.676453 7564.785691 3429.348927 8650.874192 3504.486837 11883.58293 2289.946917 2726.089823 4011.353553 17495.1105 2575.563474 2919.927577 1387.155026 1142.033485 11805.97437 5652.044934 1266.194507 754.0741516 4721.336415 1906.501919 6054.732041 8279.386308 1751.198911 488.370268 1851.536887 1886.716318 1345.304442 2728.859273 3361.430396 1296.334949 3862.479759 3339.338384 6734.378712 2467.254649 4547.517527 5272.217376 2202.147344 3246.786974 5272.454953 2443.805312 1364.136538 1864.208251 2511.675654 2532.132816 2139.358601 5673.783628 3413.059033 1846.032769 2142.991112 2013.305912 715.8788197 1265.88412 1758.662618 1494.475399 457.8085114 735.3280428 1259.374948 1538.274352 1274.463448 881.5165359 1838.919792 1475.858057 4385.681123 1063.562707 862.5966943 1119.958786 1366.816971 2854.22752 392.4319705 1474.059551 2538.407973 2360.270343 1335.381106 2522.017845 184.4685618 936.7094129 791.41557 1618.311354 670.3065031 1278.211964 1216.495207 1041.703786 1892.631761 1781.620988 1203.770446 801.3160688 576.268023 1072.587826 1463.672001 2367.963655 813.9324716 1437.307655 490.5471619 1096.917756 1216.521477 1999.988476 TYROSINE 4237.993948 2087.142174 5744.596288 3714.730033 4190.139963 4059.180345 4188.711726 4876.196176 3051.193894 5156.478877 8454.766939 4647.640349 3112.836164 4117.983271 2673.897639 7219.617038 3138.875328 5610.487149 2907.344487 4111.296165 6109.148325 3676.916149 3182.679388 5935.510139 5144.498214 5318.084992 2762.384267 3897.202269 2710.628517 4797.348569 2748.035933 2926.358726 5106.418211 6425.659343 5077.276188 6419.598782 2969.976769 8599.397424 3401.151854 12248.63635 2679.892585 2878.537212 3379.404989 3800.243755 4887.699146 8084.083315 2987.72476 3951.927561 3127.086712 3380.352675 5866.634713 4431.131228 3130.255489 3923.235417 2138.876069 4754.471621 3630.257939 4820.087564 3760.622809 7057.360836 4119.215209 4759.570781 5491.076413 13474.7296 8442.186879 3846.448729 2866.632215 3284.294559 4190.923973 3780.34378 3103.011459 3800.022093 4529.416928 2013.275517 4519.95439 8214.175618 4820.177924 1986.079335 4521.222003 4496.875649 3014.360706 4068.609304 5415.63786 4160.907999 2572.866065 6928.161034 3982.53742 2270.663034 4047.678766 4409.22477 4131.457059 3237.55331 4874.005305 3378.390204 2887.091468 5352.532911 4111.296618 4645.869594 3053.061224 7100.085543 5203.065087 3547.211561 5443.391032 4879.021836 5540.502769 4869.716902 3966.095522 3468.22174 3411.392481 7988.834548 2599.875277 1949.639621 3076.103674 1447.542943 2385.43988 3509.01687 2946.301373 4218.874815 3275.641382 3679.06461 1892.602413 5117.538558 4095.217499 3305.803485 4544.218131 3497.166023 6627.781573 4411.076781 5802.32186 3458.954898 5919.321117 5519.478551 4959.427236 4834.075914 5248.474995 2522.894915 5677.318964 3291.807123 4642.639312 6057.336258 5079.091036 4158.216758 4392.150633 3916.777091 5091.742317 4682.018352 4419.471823 5358.474068 4475.752075 5033.102661 chiro-INOSITOL 5060.666886 5157.118492 4425.693234 3407.337484 73125.89199 3194.199251 27020.47106 6623.77793 3780.172261 3409.751447 4972.074101 21986.30843 6912.929052 4790.1164 4537.453997 2929.108337 4546.458377 3160.95914 2454.506272 4372.765283 3473.664761 2876.933939 3154.568812 2874.447222 2787.074307 2731.931676 3834.110518 4315.001297 3105.786977 2454.470383 5185.02558 10215.52199 21261.39086 7007.131604 6702.827069 6141.532746 3388.125974 32907.70436 1825.022429 13782.92448 3947.071969 4595.905971 19601.89678 4555.392916 3371.807633 8688.337544 6453.674878 4735.229708 4749.952304 6122.314288 2671.499611 4297.329388 3281.728753 5540.04301 5446.886057 3384.817614 3816.11325 4752.81974 5652.819873 30027.12631 11599.98129 7680.548019 3863.851393 15258.05852 3184.210968 4154.306171 4664.882159 3417.347004 70895.54076 8455.678632 4000.115161 2559.317205 4595.535531 5017.172754 4160.775371 5392.924047 2316.62938 5192.178832 20653.11102 2671.839332 2766.921814 27263.91313 3290.478218 2353.485381 3189.914411 3474.02579 8953.43312 3283.498255 5116.629044 6172.095011 3582.83539 2950.732633 5774.375743 3009.690047 3074.837495 5928.287131 12842.09101 3806.846075 5026.822157 5958.345699 5946.709557 2530.382266 5160.240315 4026.04992 3610.196852 5529.914841 3268.856869 6653.720842 37077.69562 4721.671127 3022.61025 3570.766414 3302.735341 2178.410214 2475.380817 3653.868528 2754.45975 2826.086957 4264.566754 4572.791721 1947.770478 8212.28142 2505.973511 4529.928297 3260.869565 4306.873702 4761.635884 4363.720366 2430.09689 1927.396842 8660.681343 6481.127785 3298.076172 4680.690478 4893.468941 2870.327477 2374.434487 2621.720651 6288.882728 6052.619166 3282.044702 2185.390515 4664.461703 3444.67581 15406.41234 3385.834358 2466.94633 5533.353138 2744.28582 5494.062264 scyllo-INOSITOL 98185.08643 8070.651174 21223.51646 15545.10744 40226.34518 7288.809613 144884.0415 10496.4237 8679.804818 30500.01163 18077.13524 10774.10003 264008.3156 44208.00404 81247.857 21119.23316 105136.9226 11122.78647 18677.75719 6359.115314 5421.022279 6912.424463 13639.25136 5977.922798 2999.638189 7177.606636 15469.91507 6244.432165 19535.43405 6261.4382 31572.02683 10184.10319 369765.6367 120916.1646 179252.4133 9099.92604 9686.241068 591706.8568 6166.179492 191739.9294 14931.52603 26814.90444 345637.2837 6635.268467 9765.506668 132598.2932 274474.1297 43215.02146 139196.1986 88601.35958 22772.75178 12048.79548 6357.269565 102527.1063 9357.804679 11117.4358 3506.933387 20415.20485 2940.512272 538877.6491 43403.17564 10920.69716 3550.629676 208448.2671 8375.056641 4171.409362 9188.66818 14883.78336 40308.56524 73571.73642 7336.327518 7162.250943 8270.091571 5064.627686 30826.11174 18685.23393 14937.17764 1664.322409 9973.784068 3383.176924 11707.67523 147709.7913 8783.312048 7372.975534 6551.006246 8306.859965 74802.20955 6750.442182 515062.6441 8739.410191 6421.407441 26158.39196 174153.366 84745.03101 18696.8951 8559.973427 15435.55265 5995.336279 103966.7638 73888.95678 107522.6732 11444.60476 7419.395824 7949.271209 11521.94126 18698.13812 7584.452812 7590.424025 8299.876559 9571.375842 8520.372404 9439.963846 7807.107647 7987.140229 3978.024622 15363.58348 6358.017334 5839.324432 16173.96628 18965.38207 10104.20009 19219.92297 16382.97985 20088.08811 5941.811377 6266.696778 10745.1596 7798.792989 4959.702057 4650.287883 30201.08228 29632.86342 11764.59989 15585.05588 13697.853 12360.8785 10967.92784 12522.35087 7482.672581 11304.5119 9075.054827 9911.240054 7813.625765 8679.091592 102508.2647 56124.14348 8583.154281 13419.16607 16973.8317 23166.10103 PALMITOLEIC ACID 240567.4226 99010.41731 113839.0046 180765.5769 398411.9532 87382.02721 127098.7197 200992.0418 110742.6836 53195.84273 285630.8035 81819.85983 377913.7916 967815.1002 143608.7046 141251.7528 912141.7114 229612.5313 276037.0779 627054.7746 329643.731 261499.6748 514832.8264 327447.2104 397512.5503 211608.0257 123042.9592 26604.94593 284213.4761 627610.1415 165306.4607 134045.8604 200526.2695 164435.1842 442064.8109 52503.45433 255217.4552 1272341.106 158360.2003 1064940.641 120759.5769 858362.7587 211872.6413 31756.68641 160333.966 196703.3799 414443.2344 951907.4912 73643.04111 154618.4353 163060.931 105807.1204 254275.808 251900.5371 101586.2591 556918.1024 409919.2311 113515.6137 335427.5866 1184158.237 316812.4313 211453.4283 359258.8457 1126268.029 470138.7918 173118.5015 233568.6871 180953.0757 385240.6858 238153.822 165816.7789 81833.61531 98419.58983 447569.4177 55306.72748 291035.9014 185686.0809 271519.3809 60279.05013 92937.92801 520220.0356 129999.2361 541289.0592 214255.1715 82514.45755 114170.5927 241922.6657 180264.9505 171556.3677 98889.35076 111769.1428 242844.1992 418810.0247 655639.3039 272112.6249 53232.20727 240396.6338 624983.822 899288.6297 470008.6707 212887.1874 272898.6193 101998.3906 190758.3471 342138.1675 214606.728 172420.5988 32970.53546 373573.543 121411.5992 594768.2408 686693.782 550620.9273 247747.0839 419148.8265 457605.0029 250498.0504 340774.2782 636040.4029 676216.5552 506817.7596 108881.1271 509798.1402 952440.1962 63967.2281 373175.5413 178181.0585 114648.7251 87704.61753 150195.7385 139199.3605 916779.7484 204289.7214 451315.341 107699.011 313627.6711 62516.78529 353817.3824 55179.92792 45974.55129 58717.51202 220672.1627 29182.66967 185879.9842 517669.7976 391168.7193 151028.2733 548777.2478 241787.911 140464.1863 HEXADECANOIC ACID 45902.51356 25456.75407 27264.66722 34432.80629 42522.34658 24375.85139 23041.82693 34375.05395 24437.31613 23273.61715 50413.14241 30828.27998 75098.41649 46257.92765 29771.75578 16593.10852 62696.14339 25909.52939 34626.17058 48206.98571 38934.83239 39590.5025 49603.35978 32018.72943 46090.74669 33049.31038 20739.00115 10556.05047 34078.17117 46842.49877 39223.3235 31140.99879 38379.37976 33187.81494 48174.10345 17077.84129 42901.75552 86790.78699 30955.92279 54071.69734 22711.80042 52306.28673 38279.90982 14263.92861 25613.12619 36265.73215 80570.31925 48354.00299 16868.97835 34367.51885 20545.80313 17383.39049 41698.91953 46368.93838 27365.78035 44066.00629 46231.6533 29955.63803 27175.37291 80231.13874 47275.68225 36255.47756 43993.84134 59337.39524 42811.75003 35109.31298 40623.49396 38571.78705 43771.46233 44926.98462 36556.11217 26563.52653 33230.74223 42559.36315 25543.89966 53810.08276 32521.59793 32842.14593 29530.16592 24746.36261 51801.44763 25595.10169 45221.5127 33365.67589 23091.60305 20879.38942 44354.35971 35315.38314 29679.79266 30200.64285 28977.35978 37652.57186 47617.87707 46691.90785 35274.6991 17738.24162 32089.99842 47979.98393 60816.32653 30109.46038 32185.86219 30211.17885 33335.55175 44103.36806 50405.8548 37905.65832 28266.65414 11784.635 45586.70198 22968.76442 49940.67362 52126.35287 43707.30276 41719.47578 35441.31211 47750.4363 39903.05755 39838.52562 53288.4412 61585.41366 44172.1694 29077.1275 37550.04299 70548.80115 25459.15481 55425.86768 26497.01021 21330.59975 28416.30539 30661.69415 24951.42049 71376.08004 39716.26094 77611.20444 29393.56544 51122.47443 21984.84281 70500.95266 26975.88023 24491.14366 22708.92632 46202.28076 14427.38088 31809.18618 46836.09989 31174.72696 31496.19726 63911.01346 38817.16331 30952.28492 myo-INOSITOL 225681.4165 28289.30416 55552.29448 49059.9718 136322.8924 22888.40156 314258.1123 39105.09083 26455.88913 159875.8399 39666.84288 56004.58195 269353.7686 50959.01252 123323.8851 19241.20176 197965.3393 27991.57078 80760.25323 22436.26326 32008.77935 63761.19503 48227.06599 25749.00754 27116.59355 25550.2003 68304.38602 25646.43264 84796.58964 21638.28505 77761.5717 32456.17903 257183.2939 133806.5688 295234.4961 26126.74078 52279.23663 320278.443 33731.3692 183206.2538 64395.36484 160752.3828 261463.3877 29291.58067 66147.76851 140590.9816 275061.2578 49223.48608 226399.2893 129686.3844 21602.06099 23889.65567 57560.41652 218336.5797 31029.97385 101850.8521 26714.52972 58180.86926 20258.5131 296077.9881 171878.7269 42436.44278 25485.55243 197499.7323 33736.86065 33830.702 77976.80914 50277.48438 134657.8951 229904.6798 68484.48206 23422.8106 30796.64141 87479.01602 154586.0889 43121.45787 97040.25187 16404.77383 49265.42605 16044.29431 47659.15871 303295.9026 39047.53796 26174.3452 23240.22669 36442.88856 231240.1996 37933.21861 333857.6564 32598.1698 32642.10539 35047.52451 297912.2839 167707.2334 80506.74411 29818.5908 31290.18794 22477.35083 190644.3149 173994.2855 332546.6765 28478.06375 35289.77572 36675.54477 35945.10265 59509.27306 42360.62569 42550.64218 35006.77125 34126.14192 49767.93726 53862.19843 37433.8991 36043.38262 24528.66939 26090.75044 59834.15348 38170.14721 48137.34765 61716.44883 47295.35744 78484.80941 31997.97454 35777.88022 52028.65909 48783.51061 64661.24233 51852.38659 29285.11158 29420.19977 54916.36945 58260.4214 34415.07349 45444.08736 42524.69544 43064.41459 50691.2947 55684.59622 39819.79484 53526.02656 40158.53203 41614.91397 36510.67403 46171.27582 66232.88031 37431.2093 30458.26086 43835.23253 43162.04544 47998.57103 NAPROXEN 29958.95623 30675.22301 30572.62527 30255.17212 31297.72904 30543.11772 30095.64396 28771.5139 29537.21098 29063.68435 28730.34844 27144.26089 27645.08139 27478.86875 28573.38789 28733.65055 29058.27928 28709.89228 27987.52876 29116.82836 27995.36397 27796.46318 28110.57576 28275.10547 28266.4737 28251.62023 28158.86103 28191.56734 28306.47992 27898.04937 27624.00415 27560.35718 25873.62288 30065.78394 27787.19455 28666.60169 29405.71059 27590.46915 28941.04709 29168.97588 30446.40519 30865.72176 30632.75009 30622.43154 30911.32777 29106.65844 29593.15333 29514.02211 29810.16884 29999.58001 29956.26385 30135.5497 28797.19861 28147.7645 29583.34813 29341.34548 28949.42535 28994.75195 29714.14988 28256.56965 29230.87716 29174.76266 29382.90033 28181.55686 27970.93261 29488.26072 29032.12695 29178.16773 30770.36691 27985.96224 28790.23435 29069.93645 29256.01943 29659.3329 28506.27138 29641.22264 29206.11927 30183.57651 29324.30927 28822.43077 28906.4126 29380.48313 28380.87129 28205.72125 28915.10525 28415.06453 29698.26562 29877.14518 29858.94634 29273.83329 29464.10683 28855.19884 28583.18851 29169.31621 28360.42699 29137.35934 28202.06213 27893.06913 29154.51895 29096.3263 132242.1859 28514.56239 30251.14501 28095.25415 28521.06851 30284.30909 29369.78319 29511.75748 29961.29001 28836.39384 27593.6667 28969.38515 27174.06073 27291.53362 28643.61047 29086.6783 28378.93829 28529.04257 27825.69982 27998.96964 28146.97223 28032.09114 26373.1163 27770.52658 27201.11416 27541.07752 28232.15869 28875.86267 29095.98766 27261.62436 30746.52564 30316.81067 30031.65336 30433.61819 29242.67325 29695.09081 28815.95251 29312.61908 27723.87025 29481.8274 29163.36149 28724.90162 28365.73646 28681.73031 29152.30915 28338.08469 28421.04066 28025.49199 28449.98777 28809.97517 URIC ACID 309791.7853 171263.4511 386746.7669 106907.2558 362397.0305 110955.8163 195517.5548 281924.0087 104807.4765 337796.7402 338812.9769 354553.9926 237093.6173 411195.4407 342548.0604 224510.3786 221750.7032 96280.34636 62753.07723 55114.07973 315998.7906 99909.38353 252114.1964 146748.9284 89834.81073 274537.3797 268564.0107 137836.4664 59556.83375 55686.73838 105380.051 75529.71007 216276.5787 121361.7395 191759.4296 98271.97725 164517.3053 529859.5093 228423.5812 506787.6207 254855.8972 376289.5699 200192.3737 137601.8961 327624.8354 134181.1133 240362.1018 424336.6724 181868.8591 319451.1277 233154.9937 93910.81083 88098.11782 314051.364 167185.5586 417321.3699 85336.53707 378529.9661 249461.5796 499751.3422 333485.7236 316107.3865 131557.8226 513677.6368 179939.8066 122690.6269 337713.8942 111586.6504 374392.9007 375595.6812 372080.9581 99842.44094 269484.8015 130253.1127 333741.1631 341305.0438 199078.839 246498.4033 331875.5242 61429.2467 262019.8645 203400.4971 403983.5391 255133.1592 83515.4985 363279.2121 390011.8793 130022.3481 352192.841 297610.0843 195927.4712 160744.8104 212076.3971 372501.5022 64908.50926 100305.9423 261534.6434 55774.42317 207777.8426 235701.7743 344212.5991 124042.9087 349724.4121 379148.2643 368667.895 344249.6154 336796.814 291504.1553 248577.438 150128.0336 310276.4334 291929.1293 349279.6157 312802.4584 122002.3029 81738.80163 98779.13807 295203.1268 356929.7123 359323.0969 331061.8727 300774.2464 186195.7835 178231.2396 153519.2801 145088.0488 340725.4535 311062.343 305207.5999 262012.5622 302729.0616 333105.9573 217755.3141 171996.2019 271449.7933 244647.7568 399488.2287 381395.2807 339286.3876 318568.8342 319720.265 267591.417 267429.8941 272244.1159 294432.492 225916.8787 256879.5971 246139.4885 281188.2991 244232.5311 HEPTADECANOIC ACID 13443.78202 9109.927729 8836.100156 14631.40124 13282.7562 11898.9878 10797.11323 9305.858456 10703.69451 10707.64259 19971.03981 14027.61114 25925.00442 12019.25719 13423.20616 6494.954371 20096.12479 10360.25173 9215.733469 9910.203701 14816.82633 11201.97466 14464.01565 8979.607994 11021.0981 10485.87136 9312.135343 6057.80399 9614.578969 9309.579074 11391.58683 11173.52001 20400.83417 15521.76161 16287.18621 6816.917882 14002.41127 33163.74392 14982.78008 21452.03162 11060.57008 12590.12791 18948.19389 7237.305471 8716.376203 16991.88506 29100.13139 10910.15341 8278.283888 14714.79399 7363.848781 6852.221291 14510.90838 15819.04365 9592.696463 11511.19666 11755.78265 9520.136855 8554.109467 28677.59254 14640.57713 11741.67498 17428.1735 24209.64824 12758.10178 14878.59683 12559.29812 14864.52577 13423.88027 16166.37095 11719.3528 13087.86679 13806.50069 11347.06758 12984.60661 20385.45446 12166.68516 11141.36176 13653.98488 10325.92405 16500.93657 11987.23712 16993.89811 12482.724 9313.555401 11255.77536 18480.63673 12964.88838 10952.26152 13040.90725 11955.35599 12601.06533 15447.4984 17121.22184 10645.36988 7194.014021 14238.65713 11555.54068 22671.13703 12509.67453 13245.55556 14876.0472 11226.80493 14760.68463 16101.28402 12447.45672 9946.370776 5099.041458 15125.05842 8985.997047 16391.18989 17233.88723 14744.64535 15962.81801 14142.49623 15043.04828 10886.72831 11765.37715 17531.86043 19657.5166 15143.634 9803.382913 12043.01983 20597.39957 12001.13157 20580.34559 9355.008103 8832.548872 12239.51817 12880.02704 11807.89571 21803.2439 12657.14063 23746.13493 12649.21074 18097.37614 11690.63193 24603.83995 12603.82589 10607.5615 9551.584154 16056.64551 7553.795619 13568.17934 16518.86446 10889.75918 12959.42612 20516.90217 16982.3667 14664.85356 KYNURENINE 1675.904012 2282.850096 4879.390993 2467.006735 3484.689151 2348.15489 1804.534812 2172.249299 2601.637543 1747.308703 6227.590328 1871.325346 5450.504246 1316.78739 3339.086109 1326.34531 3275.449241 3120.191093 1451.433241 1859.400659 1155.648625 798.8703517 2153.832315 3015.257247 1021.55036 2407.038044 1685.026244 2646.624342 1316.817446 824.1083783 2055.225909 2110.572153 7035.555533 7654.147274 5172.864137 2997.953205 1515.570324 4487.313902 916.8523717 5293.585742 1817.65039 966.7144056 6551.732588 2283.820945 1589.460474 8467.12694 5458.753063 1169.345556 2474.840217 4091.342721 1681.744653 2863.479933 654.8482964 1875.767027 1451.359059 1862.001784 1162.608922 4269.187277 1561.775718 4272.958463 4203.400136 1732.397407 3132.217175 5420.440647 2715.418137 3769.779251 1265.800735 2620.783025 3084.421579 1691.471558 2350.434733 1641.288612 2445.803224 1127.05465 1303.876853 6291.053093 1005.858748 1311.778235 1208.748028 746.5009569 3065.81412 2161.815949 3842.202356 2454.461863 2035.62341 4163.943556 1495.604657 1342.081361 2009.507089 2813.215379 1639.382904 2217.810583 3731.821092 1280.532982 888.2485735 2814.086165 894.5694109 768.7329852 2809.329446 4014.129176 3922.479956 1729.123063 1519.212502 1780.115303 1091.216081 1110.828458 807.6690378 1124.39796 1152.311214 1249.192581 1036.418121 907.321143 1744.574699 1247.223086 1287.816727 1791.739383 939.9104361 857.5830195 964.4387556 1249.314025 1039.186215 1509.808429 609.2189865 1510.716646 1970.44871 1126.980892 1274.964286 2101.007768 1524.629754 702.8046759 2365.022752 1196.907685 1120.18067 2054.8779 2289.116462 731.0931357 2753.652422 1122.087058 1575.824785 1272.435671 1223.694648 864.6195387 1423.95997 1026.805945 840.752596 1556.327611 899.2417266 1518.421156 1061.753543 1598.377422 CYSTATHIONINE 599.1791246 613.5044602 611.4525054 605.1034424 625.9545807 610.8623544 601.9128791 575.430278 590.7442196 581.2736869 574.6069688 542.8852178 552.9016277 549.577375 571.4677578 574.6730111 581.1655857 574.1978456 559.7505751 582.3365672 559.9072794 555.9292636 562.2115152 4494.286732 565.329474 565.0324046 563.1772206 563.8313468 566.1295984 557.9609874 552.4800831 551.2071436 517.4724575 7917.186805 555.743891 573.3320338 588.1142118 551.809383 578.8209417 583.3795175 608.9281039 617.3144353 612.6550017 612.4486309 618.2265553 9015.409065 591.8630666 590.2804422 596.2033769 599.9916001 599.1252771 602.7109941 575.9439722 562.9552901 591.6669625 586.8269095 578.9885071 579.895039 594.2829976 565.131393 584.6175432 583.4952533 587.6580065 563.6311372 5175.828639 589.7652145 580.642539 583.5633546 615.4073381 559.7192448 575.8046871 581.3987291 5232.092683 593.186658 570.1254276 592.8244528 584.1223853 603.6715302 586.4861853 576.4486154 578.128252 587.6096627 567.6174259 564.114425 578.302105 568.3012906 593.9653124 597.5429036 597.1789268 5157.882565 589.2821365 577.1039768 571.6637702 583.3863243 567.2085399 582.7471868 564.0412427 557.8613826 583.090379 581.926526 611.5497282 570.2912477 605.0229001 561.905083 570.4213703 605.6861819 587.3956638 590.2351497 599.2258003 576.7278767 551.873334 579.3877031 543.4812146 545.8306724 572.8722094 581.733566 567.5787657 570.5808513 556.5139963 559.9793928 562.9394446 560.6418228 527.462326 555.4105317 544.0222832 550.8215503 564.6431737 577.5172533 581.9197533 545.2324871 614.9305129 606.3362134 600.6330673 608.6723638 584.853465 593.9018162 576.3190502 586.2523817 554.477405 589.636548 583.2672297 574.4980323 567.3147292 573.6346062 583.0461831 566.7616937 568.4208133 560.5098398 568.9997553 576.1995033 TRYPTOPHAN 341172.5935 275815.6542 790214.9256 299504.4203 429957.5603 831910.8385 280486.5864 636989.2337 362313.4725 476452.0217 692981.1759 948486.1646 546053.9411 690082.8763 489438.7044 1039631.75 73886.48674 489263.6487 218181.8182 831016.9926 1749219.769 354255.3605 320042.8405 607501.951 540286.509 573850.3003 303715.8433 560267.3688 233700.5627 815190.4879 191399.5425 466858.1193 236418.6766 511405.1545 136714.1087 780890.8433 239239.5683 995518.2042 435005.3541 2051386.985 292345.1648 255425.5766 226958.658 626296.7069 641124.4305 555481.3659 577440.5474 676451.352 367155.156 570192.4173 1020678.21 310913.288 350246.504 349846.3132 284197.7588 406950.3779 539130.3593 736144.8578 476033.161 886066.1204 447394.3596 632151.7554 514346.4949 2216594.992 860116.2472 626125.4195 788613.5998 300857.8381 419777.3456 395789.2321 995348.0739 702839.5514 681905.7371 346001.0321 463132.2691 697229.1385 962998.1834 311437.7645 869093.351 889074.5694 254148.6483 272755.478 621786.292 556082.5638 271950.0347 1094641.487 396570.4443 178251.2309 93724.24666 681529.3821 615451.5669 448869.7419 125557.3722 437340.8085 209617.588 702315.2546 570818.7623 804054.5365 69866.4723 968091.8047 300860.4505 322815.0717 1617749.557 1496781.97 1369074.605 1165604.293 1114868.159 1064438.922 1038400.786 1703378.472 872097.8361 487707.7105 1149680.705 608673.2494 1148802.984 463126.2362 359078.1386 1140867.853 781246.0348 731621.4763 982257.2746 1377880.438 1050842.094 871539.0981 1248537.668 815883.4902 1429314.015 919854.4657 1391150.164 878423.5148 1630499.324 1223675.004 1411913.557 737892.898 1485466.976 700849.2796 1482837.795 1110123.992 1393537.566 1441762.188 1445626.662 1000544.05 1319372.096 1050514.837 1344584.376 1388130.877 1056967.134 810634.5532 1055360.262 1247457.52 OCTADECADIENOIC ACID, 9,12-(Z,Z) 30820.2942 24022.24567 20694.92189 34181.56734 21084.13456 20892.60429 25585.62512 23842.34937 26670.27021 23936.39122 43426.27218 25078.64235 58550.90012 27939.67289 22279.37344 7703.727329 65423.66971 24380.28549 21774.0119 27904.31046 33411.03353 29665.53628 40678.61179 26592.00154 24768.58803 22148.15715 19468.11854 4179.631593 23301.63385 28411.37348 39408.86289 36443.82097 29235.69835 26795.87137 33626.69016 10525.84294 35839.22722 60625.8622 20806.22811 35132.35714 19547.96222 41563.16361 26479.16973 6646.182301 14245.25047 31007.80641 63800.76705 28797.04388 6291.215539 25634.71911 9934.006351 9795.367563 31215.44336 33240.57894 24279.69872 34915.37369 27479.3909 20304.46229 15649.55726 53021.68974 37680.20251 25770.23707 28535.22128 38821.95456 36088.84128 25071.52083 21252.3937 35161.96801 21206.09376 36616.0326 16570.60517 21895.21451 25775.55952 25536.11617 25034.04219 45158.75839 30029.42224 17570.78351 23656.53023 19597.05665 42731.26286 27066.28237 45385.05463 22419.92678 21034.40898 12554.03693 36716.62509 27646.96568 13460.83103 25946.72748 18690.09063 15749.12713 35347.02278 24245.61148 23283.3944 10083.51933 14461.50419 29939.3772 63863.44023 15030.67335 23610.02697 29469.86866 19214.62582 29558.26394 33773.41152 22662.08768 18024.91145 5891.279276 42369.08714 19313.94759 40888.41673 42270.48136 44125.51699 31256.988 28901.67794 37709.98255 28175.00724 32469.96462 41833.7804 51429.90738 37945.75516 16462.18751 29278.27857 57089.03786 13007.11581 40350.28395 21660.90919 14392.63666 28627.94379 38059.45215 13109.75895 59618.08701 39242.97409 87950.78275 16559.13746 36451.53761 10690.9028 50491.37916 20503.72609 17287.12941 16879.95194 48535.39195 7269.060357 23003.22956 28267.16342 18023.28824 26557.89934 68530.73556 41414.42528 29729.88343 OCTADECENOIC ACID, 9-(Z) 66244.64484 37685.12497 39356.14051 62568.90615 58236.31037 43592.35933 41070.92339 52472.91162 44167.58232 31836.35983 93039.78579 46134.38581 117278.1759 70620.69269 42607.49309 18049.9046 106717.693 43335.8598 48145.82622 76189.42244 70753.24326 60522.90707 72469.06431 56419.01444 66427.34386 47445.20598 31940.59607 9877.761364 51310.02389 76140.47226 57124.23067 54800.46301 58117.84918 52789.50343 88945.69826 17004.45479 71342.37069 163513.8118 51139.98784 103064.4926 32635.50173 88577.831 52659.53536 13205.61738 29836.23179 60768.29936 128018.2057 71114.03628 11624.17724 47598.53362 20602.1209 19937.67968 62615.47677 66299.80747 39347.62801 68892.30553 69771.01005 38741.62777 38728.23439 141502.1192 80391.9276 54453.52752 67466.07744 111538.6566 76817.69106 51329.62568 63482.22944 63195.24279 58221.84204 71792.38894 53036.79392 40643.84095 52061.08657 66847.98406 32377.99316 98959.00026 49899.23889 46888.97877 41959.56764 35479.25938 75534.76863 43374.99486 78563.92791 49349.29401 35065.92644 27298.9208 73291.1618 55584.63598 33461.7268 52174.1676 46084.80949 46258.92347 87151.85676 81292.55074 49389.1164 17582.06537 47462.94249 76531.88736 109743.4402 37650.0643 54496.41938 51062.16745 41277.08234 63938.61749 72097.26825 53037.5162 37855.30095 8639.862121 73034.83899 32593.19922 94875.85609 101917.7733 81014.02725 73057.25218 72085.65585 75192.55381 59647.98765 65597.39815 94176.63754 107059.6602 72154.20037 34094.87181 66068.87603 124870.1728 28211.90756 91685.89952 39852.5152 28064.45093 38301.95816 46628.82753 31018.32493 123782.9316 61221.92791 141779.8797 34795.27204 70936.22682 18097.57082 103445.9915 35981.14777 27286.61053 23948.95245 64446.61477 10562.26563 51266.29839 74171.05409 49163.17636 41492.44569 96556.22754 65106.09 44546.5598 OCTADECANOIC ACID 16188.62159 12587.27101 12304.87022 16853.34108 15419.76514 15096.24136 13461.78154 13972.59801 14343.26965 14088.91162 21153.00634 15666.58161 22684.44798 14856.1756 16078.81683 11573.33977 19739.28912 12809.77974 16126.97382 17770.00035 15771.46824 16414.92337 16282.20769 13233.31486 17709.5111 15655.91787 13280.28204 9964.02756 15720.28669 16703.12012 15973.30416 15689.00893 16988.62078 15413.52479 17188.04706 12343.26536 16179.02197 26744.54536 15654.79119 18656.47697 14068.67491 18833.02879 16403.83767 12674.62442 13937.91769 16801.52752 23913.04348 17206.08461 11791.11418 15888.97755 13782.877 12412.23021 18078.88129 17860.31953 15527.1161 15376.03868 16870.56712 13467.48239 11810.18601 23684.09155 19174.28618 14784.60273 17881.25782 19930.56064 15194.92943 16444.42348 14783.73969 17511.56914 17347.71745 16791.01763 14852.8819 15538.46243 15743.24917 15775.79917 15570.69555 23797.15919 14479.80981 15625.43389 15520.77041 13454.88713 17569.89571 15539.92514 14169.4338 16372.85707 14548.92436 13095.93494 18140.88857 14908.69544 16317.91417 16012.78681 14952.44493 17036.6865 18894.05927 20248.75593 15861.41961 12666.0101 18153.10335 17578.77003 19152.76968 13482.07375 15645.2767 14928.51399 15345.19582 16408.19033 16865.64865 15660.01623 14257.26755 10552.81424 15969.36758 11766.97887 16586.55305 19078.07829 17558.79108 18782.03344 14703.911 16933.10064 17040.98486 14870.47815 18745.06094 21723.28058 15178.53624 13942.60149 14513.1259 22048.68729 15452.95295 19778.34941 13759.7895 13866.18925 14301.25986 14734.90796 13162.58763 20588.75246 14972.5811 23948.82283 16901.09543 21460.64213 12408.72547 24575.69984 15788.74411 13984.99965 12992.86081 18606.26777 12581.90606 16902.14367 20637.5027 15131.4037 13862.07837 19789.92091 16316.63698 15700.86027 CYSTINE 531054.8548 351927.631 825702.4061 489834.8673 267454.7435 590570.1178 229018.8218 890465.6957 333569.631 329399.6605 637718.9253 571872.574 624964.0614 617626.5951 353216.2205 506686.3205 209287.6072 706676.1984 318412.9952 328160.0494 759591.4916 855651.2989 753808.7019 692151.3962 690187.5763 594689.8255 966642.45 407019.7003 298366.7161 301415.547 539174.1528 367871.7892 356000.8694 792906.8803 264768.0603 847316.5194 828818.1845 561816.9979 682182.155 927709.3603 800491.405 483236.2092 339401.0685 376901.4999 365238.9755 819330.314 638048.5091 525010.7726 465703.9969 404710.5341 457749.6855 599455.1493 809792.1994 594120.495 388481.4276 888333.2942 647070.0287 775651.947 339333.2145 452136.7618 485753.4551 859875.3654 518826.2119 944654.2405 872891.691 93971.41998 681727.7599 506577.3426 274877.2262 493835.812 662956.7571 548827.0281 565023.2585 253622.2943 302061.5735 620944.4879 455664.5268 241353.3108 533443.7882 490546.2427 527553.5925 237820.3207 465098.9073 578754.3225 288230.9739 670089.1665 486710.6201 645993.4748 294834.4023 564946.3411 775130.526 545368.452 223651.4452 303855.6002 292142.4601 687822.332 644886.4021 313490.204 192776.6764 533030.1496 420303.451 402026.8151 673006.9033 791319.1284 552324.7523 766064.0089 486413.5383 594681.3911 370029.7216 741623.6043 624039.0506 491248.3487 542332.2953 453583.6513 518452.7867 437411.2856 860896.0934 629542.9647 534555.6236 789778.1362 488751.907 1026906.322 546836.5447 774983.7542 793756.2563 965832.5392 585328.3118 648531.6624 523766.7666 475567.0418 771167.1381 830952.8574 514129.8929 688635.4783 632910.8742 354239.8651 679895.6863 684488.9345 692983.0884 756618.0806 375030.9132 355712.5212 720484.6002 745723.2672 478844.1692 619133.8748 393844.571 593195.9711 404662.384 618216.5473 Pseudo uridine-like 3024.057042 3484.705334 7881.622795 1338.488815 5523.42322 2062.882171 1688.365626 2338.54865 2423.823533 2086.772536 3539.004321 2847.975852 5289.056971 3463.986195 12733.44458 3041.744248 3116.791036 2328.372264 2260.832573 1680.623333 2192.596906 2468.32593 1939.629727 3564.925297 1828.275519 1676.451144 2953.864522 2469.581299 2178.466695 1532.718832 2604.943592 2319.47966 7911.636403 6327.043571 3770.7223 3174.539471 3126.41515 7038.32868 2438.572628 8052.97086 3231.581447 7851.004988 5923.761212 2981.399935 5457.70403 6341.176608 5260.478936 2456.747201 2100.424497 12311.82763 2621.772213 3605.417166 3152.717304 3192.51945 2837.634752 8716.726914 2637.871638 7326.973818 5625.482855 7181.124611 4031.522578 2388.829567 2860.131518 8384.013166 2785.345469 3437.15167 2004.378045 2365.765839 4374.930767 4680.932044 1527.03403 1426.752481 5504.812615 2061.323637 3089.509692 4599.132105 1834.14429 1921.486481 1699.050479 2241.808665 1987.60493 2819.938771 5023.414219 2252.508899 2265.209345 4573.120486 5118.199097 2821.000048 4914.185388 6489.423364 2970.57125 4637.030454 4982.049758 5019.455934 2168.438248 2907.325715 2348.667735 1606.082921 3237.900875 3495.632641 4694.255713 3002.013128 2257.34044 930.5148174 2589.713021 2329.469055 2833.009287 2291.292851 1747.342434 1917.043462 2236.190749 2231.801432 1535.334431 3431.637437 3757.468821 1270.506108 2423.56133 2260.070752 1765.262396 1692.257725 2191.523258 1902.818346 1856.139925 1862.846923 1766.440353 3101.67615 1704.657742 2560.133984 2310.22142 2817.761494 3566.596975 2818.25072 2126.841691 2433.472111 3332.495043 3252.206345 1233.899087 3463.579071 1975.048517 2566.687894 1689.725164 1911.354954 1330.920355 1983.054834 1606.875281 2101.55236 1565.43092 1924.23028 2360.779985 1511.947497 EDTA_minor_peak 44987.56703 31803.45771 58822.95393 31061.77501 38600.11518 54213.42309 24750.05568 43478.93637 46726.68628 34069.61334 29653.16723 67480.08968 34114.58333 43787.02778 54007.13192 42351.6769 10018.13237 17858.1272 35605.73408 37784.90817 32733.85927 43364.15035 29631.35791 27707.90685 37452.51232 30821.95264 15877.65538 18270.95479 32723.98918 37122.81837 28226.75993 35387.49862 32572.82131 32595.519 18784.69926 37074.51596 17098.24448 22284.27012 67063.93077 27923.46061 16375.9035 41082.89298 27940.13135 18946.71084 32320.88431 33091.35998 25414.00822 37148.11907 14035.2237 44306.9797 34112.3959 23145.9103 36080.58608 24410.30433 18931.5678 20737.28933 36292.73659 28618.97996 19727.2241 19580.10737 31749.99415 29838.19677 24970.76401 28894.55025 37539.22923 24510.05255 23128.73426 19552.87376 25394.78381 22678.70436 24203.95002 28172.25682 43834.87903 12971.80584 18019.95439 18226.98063 11834.90365 40787.06694 36064.79499 18471.14298 27872.71928 12648.8856 21643.25245 24177.38014 12763.12746 28161.60215 19983.96294 9523.638797 14353.1955 37437.71992 25003.83033 31639.14843 12412.53544 17468.92009 29003.07427 26633.29468 24883.8075 31428.23671 7634.402332 11246.31204 19841.73093 26231.68652 63238.20357 61242.035 47844.66285 50476.06934 72382.41807 53384.99858 58927.26597 46435.82172 64098.43213 64606.94338 53095.94074 50712.58194 55127.49271 40004.65387 40128.9539 27585.87242 51724.63687 39021.04403 53190.4593 43460.39346 38319.08306 41289.77434 36114.91927 38618.09889 58058.8697 50218.01276 41309.31944 36198.53005 36317.18116 29965.13567 54960.92882 33774.6208 34542.03049 48692.8221 38521.16532 42935.36567 33456.05767 32750.18279 29065.37259 27407.00313 27889.19209 30579.88722 55401.04832 28945.65322 43817.28681 32009.03542 34487.07517 25578.07215 Inositol-2-phosphate, myo- (7TMS) 1849.066779 1804.930122 3784.891009 2655.193905 1737.649916 7729.852232 934.1687884 4757.657538 2687.295455 2926.713014 3229.291165 6118.316404 2226.534855 3827.256839 5831.257 4619.221663 2050.933352 2906.015297 2359.348674 4369.271264 3847.122916 1849.57666 2976.347762 2883.495255 3905.296007 4140.557461 3059.74184 2350.612885 1616.866133 3509.574611 4760.720876 3342.520119 2796.938633 4865.245156 1345.45596 5161.134968 3021.73082 1944.024456 7369.54823 6131.318729 2812.029984 3560.052348 1788.952605 3076.329473 4824.021811 6386.582995 2505.948224 4542.208003 1884.598874 7372.096791 5822.299443 2587.438297 2680.443246 2179.199928 2364.301182 3174.733581 5256.057667 4270.347067 2382.480537 2363.379486 3116.596123 4327.784293 4576.680555 5468.912925 5514.189654 3282.633184 3907.143645 2736.32857 1370.512142 3667.280492 4386.480106 7993.651126 6574.412685 3251.256073 2474.344356 3924.497878 2035.666513 10893.25276 6696.499264 4684.221449 3198.20549 858.4977171 5774.372073 3895.210104 2590.79343 4706.102988 2356.260394 2802.476218 1514.445758 5957.225075 5036.594421 8025.207902 2589.065215 1977.679639 3086.748874 5573.976842 4938.18108 6188.356317 2454.227405 2321.304912 1729.462631 5498.177919 4425.742514 4441.859681 4700.842512 5733.425398 5110.342275 4880.064218 3588.763318 4512.895635 5172.70876 6313.008413 4695.134213 5634.610031 4549.178215 5332.169866 2128.98795 3222.070067 5362.568869 3845.37849 5013.538694 4301.244064 3763.443696 4262.775831 5811.246029 6457.831856 8854.169608 6184.054749 2787.977538 3826.441595 4616.89829 4612.399576 7401.601288 5456.139069 6286.589895 8004.014776 6562.545025 6721.383556 4275.020793 4796.103682 4760.627129 3591.761698 3683.007222 3329.948889 9786.430183 6319.392885 8898.627832 7471.596164 5946.047443 5066.522233 DOCOSAHEXAENOIC ACID 32927.88879 16400.81473 25325.13987 42558.74042 23332.457 31673.82394 28028.07322 25224.56167 32234.54908 24919.78423 60739.97885 23265.88889 46048.96497 36544.69713 32461.65451 19507.27536 78745.03103 39946.36992 44234.84895 54454.87474 33737.77302 35666.75376 66547.85263 34127.4868 32132.19664 49736.41238 25465.18438 16266.53435 48857.55047 56739.61077 37073.07102 30999.88976 33634.67479 40854.58984 36399.55763 21871.47042 35080.42462 77182.68201 30378.25949 65501.85223 21799.01719 35930.16939 31716.53678 19679.19941 24952.242 46535.72551 52098.15457 39416.56681 18868.04827 32579.54389 23720.56797 23582.27306 38521.43663 41255.61548 25696.09618 44967.37242 38712.32956 29002.29059 28381.7674 68527.83272 57699.99766 27430.11186 33615.80095 70117.968 44464.27273 29785.50239 25015.82251 42811.37482 25053.84814 31363.30816 19670.63972 35591.486 27945.34976 26282.91444 26852.90764 57775.48552 34259.94614 24307.43784 24282.87402 30893.61064 68390.83782 31169.75456 66901.66028 46967.03879 27605.82929 31253.72948 28528.74792 27542.54505 26639.55474 26619.86757 24639.06469 42265.36395 36497.30175 53608.53611 47861.0566 20468.41219 34888.77107 56188.91418 71205.24781 52231.39726 33373.49177 38800.33533 61167.21018 62231.54985 58004.43788 45098.78742 20738.00391 16164.77004 25289.72567 20699.91695 39353.53558 41152.74977 51664.9547 44271.23418 35308.97863 36681.21001 34801.09202 33557.00103 46024.26401 56574.71805 69121.64558 42865.55248 58310.43268 104686.5541 46803.32506 98193.30531 35532.43028 35880.56943 22935.78516 27361.4019 54274.38199 137296.9532 51688.07924 100405.3758 32504.40102 43306.72653 59712.99311 150653.9645 37158.85778 54206.46713 30301.89912 79495.59073 23533.91691 44347.11777 45054.8938 29401.89638 26370.74679 62077.02526 47845.48243 67212.51966 SUCROSE 3092.363462 1028.84698 2241.584885 688.6077175 13372.89366 1772.11169 1759.391346 1882.80787 1625.137348 781.8131089 1736.46226 1338.754947 3703.888004 2177.42556 5302.649325 1902.74234 950.7868982 994.5106686 869.2926432 2761.440002 1974.233067 2234.83564 2101.546644 1009.986767 962.1907648 1158.881462 1382.036899 1419.727331 1167.925361 1241.463197 1818.211953 724.2861867 2432.638023 1825.594401 1638.888735 2610.38075 5796.453671 10056.726 352.5019535 4301.257183 1393.227502 2790.261247 2924.202323 2347.515602 1266.127985 1362.773748 3950.685969 1583.722427 413.7651436 5302.725762 998.1427116 835.3574378 547.1467736 3675.535089 1234.808951 710.6473874 1188.084417 1489.17046 1776.906163 8366.205143 986.8344129 1187.996336 661.1152574 4794.810084 1451.691402 1230.840003 1473.670764 2693.728445 14073.13501 1341.64703 712.8462026 2712.80647 668.7926041 1529.235204 666.4766249 2278.817197 1425.25862 2006.604167 1954.758456 1206.506952 915.7551511 2375.705866 916.1345253 2102.454462 1296.553319 2233.424072 2083.630316 783.3787466 4606.638241 1405.729475 769.0131881 2008.898943 1375.994695 6904.377148 758.3578178 1964.440767 5656.205582 1776.788504 2113.702624 1909.882858 1717.231637 1064.73376 1773.32212 1696.953351 1181.913079 3614.735133 844.6749646 2721.574275 1741.350176 1898.011442 3104.839377 2282.208162 1376.637917 2644.003777 1133.14123 1656.777196 1044.344929 1609.038001 1419.110691 1419.547761 1683.188939 6400.84769 1062.836587 2077.790799 2281.629456 801.9961773 2648.741128 4953.365482 1422.793797 2174.932391 2222.973804 1466.7273 3762.966166 976.3104716 1273.810847 849.8734989 3400.282396 2022.570717 2854.449681 2984.15057 1409.173627 1143.251084 658.6524006 1522.426245 1117.116487 2006.903157 1587.030911 1632.765163 916.6586058 1544.790868 MALTOSE 1 33592.97762 12678.06967 36761.74753 4097.760512 16522.69711 3995.65066 4198.944245 4053.906308 9816.987441 3539.956753 21667.85419 7069.451306 1749230.361 8513.503116 41301.11779 15049.53681 19135.45807 108890.8794 4485.281359 7035.208069 2770.421218 11113.58191 6444.068387 8703.077462 3046.560535 3084.511897 9337.478318 9390.61108 5080.447016 5772.106414 501670.1473 14649.43226 13795.29825 271730.9473 13006.63002 31371.58222 5668.244773 16827.97894 18443.55049 30662.42744 9985.203047 13174.72468 16128.75558 9022.59323 17931.04301 288954.0231 1781783.639 9651.675511 9950.038157 54571.636 16915.10395 12804.59507 16448.95985 48208.67627 16197.47477 12811.60509 4787.076977 36631.38972 20329.23278 15048.31873 536771.2742 6047.344805 6328.489072 36465.80732 13810.36827 81730.84295 10430.08193 4849.99504 14243.60284 14216.86882 8719.410376 4408.746562 12874.40391 2075.560117 4925.313569 25549.54827 4763.518052 5152.336511 7942.782408 5591.551569 4640.05735 6515.415939 11710.51511 2111.480293 8349.525792 12078.10733 16436.20813 5908.504231 112647.6525 14050.8545 12445.63872 14927.37146 12967.0493 17912.2937 6234.189062 34857.02298 13501.45523 5061.476324 18179.00875 17894.24067 12875.56798 50532.36688 4532.831568 5328.545902 3638.717921 15784.1819 4711.50062 8869.463594 8377.775914 6055.065978 6421.046241 18141.20837 2382.078163 10791.61822 3721.950744 5709.714951 9981.440174 4406.595915 11825.92242 4354.399758 5998.119782 12246.65998 4173.281923 9977.394791 25338.92588 14296.02252 6574.140472 6735.006208 9479.472781 7033.499084 3222.235887 14046.99106 7760.179229 12986.63355 3624.921776 8111.511005 3282.71331 5629.781621 3619.074023 5154.602703 4346.507396 8157.872059 4253.725839 5407.653433 5484.132398 8042.348434 5614.292373 11928.2099 5334.941706 6814.711526 MALTOSE 2 6809.670751 3063.22777 22251.36812 0 2689.726833 1188.738142 757.2064019 956.365122 2098.323468 1629.891418 0 442.4514525 761181.3296 0 28158.5023 0 6939.117093 29004.45578 2106.901165 1971.20928 870.6558194 3088.187059 2018.901551 3004.512707 2641.219303 405.1282341 2894.730914 2986.050812 771.6346426 1979.645583 141397.3326 3720.097012 805.1871439 79018.89334 233.9681781 8575.900561 2337.753992 4893.445608 1328.394061 8442.668378 2600.123003 0 4133.583297 4795.47278 6789.36403 74641.1149 779026.7404 0 4391.037871 36467.48946 4592.295249 9877.227771 6282.972792 10884.17758 3704.426852 2372.541195 1719.016878 27495.72327 14904.61758 2213.054535 160512.008 1585.356603 2824.872037 10107.59718 4113.405349 21768.82383 2313.279876 0 5382.352579 9195.627473 3158.288708 1013.959383 6755.800006 1799.728321 577.5370582 0 3354.614859 0 902.015753 1491.849017 1109.428116 2041.355968 5397.474102 165.2855265 2425.977331 4104.271921 9003.920171 0 41025.59509 0 5249.914554 4606.443943 5973.314735 6943.464031 2474.73086 9406.705089 3324.459084 2382.068104 5698.542274 2994.011976 3134.192357 13514.76199 121.00458 0 957.1670593 2961.805429 100.4446585 2476.036453 814.3478626 743.4022331 2349.324783 378.3401701 459.2416263 1883.11582 1586.283148 0 2027.95893 1409.905284 1267.738884 0 222.3610806 2208.36814 281.6648821 2431.031897 6575.597336 3780.2883 1034.990937 1965.86873 646.5128459 2614.935008 381.256918 4460.815522 2287.21072 2801.110218 0 2674.339878 185.5747342 1422.248278 964.7906848 1504.162834 599.0154449 2355.441933 637.0944409 2624.951958 1720.569286 3079.783044 1026.567989 3050.855058 324.8988603 1667.521363 ISOMALTOSE 5960.633932 14114.89712 664760.1578 114321.5883 31334.66036 64376.95094 10175.93913 10384.79023 111634.7074 28802.11119 142364.6226 90795.92402 151053.2776 98661.77909 289332.4114 57226.51311 79702.21075 94657.66324 48532.61387 56939.70487 9092.894217 107374.9576 70844.27303 183503.738 115937.7685 96993.46258 76171.40862 113450.1968 51707.44687 51529.37107 72378.20577 65599.16217 152046.3448 214112.2777 123281.2231 132251.0736 68951.0983 48002.45003 134625.0687 120934.574 63077.03549 124609.8573 119562.0742 128984.1315 199679.7586 227380.0515 139422.2233 94171.57091 66084.97091 324750.2535 54828.35061 226132.946 99568.61796 7115.191911 23779.09522 78192.33839 106301.7109 602989.3589 314500.5051 46425.54394 82974.76791 19216.83267 161026.521 147568.7771 210206.5933 175152.6017 41554.26395 115159.8088 35917.63388 229619.223 21638.74014 45615.96288 181391.4163 31017.73035 36151.65336 118538.2135 33794.98473 64780.59558 70424.08816 128750.9511 73996.94748 27701.68233 225469.5615 72071.25893 63817.3722 216513.6989 237965.6688 68458.10029 94509.53695 177048.7292 120157.574 145544.4687 125904.3721 93212.30012 49376.63781 126878.0485 107187.0135 51293.68055 90066.4723 89972.2421 100875.7392 110307.444 11900.19542 8121.214165 6528.472583 10488.06193 17330.52167 11585.13552 21140.68623 1818.422995 6006.589368 33181.53376 13589.20429 20302.71769 16388.72817 75234.43863 113625.8634 9679.333562 21267.73888 9031.907626 16263.32055 0 8743.215516 5739.057024 12094.7034 12951.46711 24122.12103 18645.14452 23051.00527 18032.47405 20330.21769 4332.878581 3264.440721 6924.256811 13722.41685 12774.82807 13336.59914 10925.39938 18511.22817 15354.13571 7278.59176 17304.45523 3739.738695 19003.36724 23785.36904 7659.217529 15381.46721 14748.1349 29802.50018 0 GAMMA-TOCOPHEROL 4793.432997 5281.951312 4996.825339 4840.827539 5007.636646 4886.898835 4815.303033 4603.442224 4725.953757 4650.189495 4596.855751 4343.081742 4423.213022 4396.619 5175.816056 4597.384088 4649.324686 4593.582765 4478.004601 4658.692538 4479.258235 4447.434108 4497.692122 4524.016875 4522.635792 4520.259237 4505.417765 4510.650774 4529.036787 4463.687899 4419.840665 4409.657149 4139.77966 4810.52543 4445.951128 4586.65627 4704.913694 4414.475064 4630.567534 4667.03614 4871.424831 6090.097659 4901.240014 4899.589047 6864.082892 4657.06535 4734.904532 4722.243538 4769.627015 4961.509939 4793.002217 4821.687952 4607.551777 4503.642321 5385.596459 4694.615276 4631.908057 4639.160312 6119.617282 4521.051144 4676.940346 4667.962026 4701.264052 4509.049098 4475.349217 4783.785585 4645.140312 4668.506836 4923.258705 4477.753959 4606.437496 4651.189832 9645.498961 4745.493264 4561.003421 4742.595623 4672.979083 4829.372242 4691.889483 4611.588923 4625.026016 4700.877301 4540.939407 4512.9154 4626.41684 4546.410325 4751.722499 4780.343229 4777.431414 9347.778994 4714.257092 4616.831815 4573.310162 4667.090594 4537.668319 4661.977494 4512.329942 4462.891061 4664.723032 4655.412208 4892.397825 4562.329982 4840.183201 4495.240664 4563.370962 4845.489455 6344.607414 6289.079469 4793.806402 4613.823014 6329.402156 6663.312012 4347.849717 4366.645379 4582.977675 4653.868528 4540.630126 4564.64681 4452.111971 4479.835142 4503.515557 4485.134582 4219.698608 4443.284254 4352.178265 4406.572403 5607.521047 7401.334065 4655.358026 4361.859897 4919.444103 4850.689707 4805.064538 4869.378911 4678.82772 4751.214529 4610.552402 4690.019053 4435.81924 4717.092384 4666.137838 4595.984259 4538.517834 4589.07685 4664.369465 4534.09355 4547.366506 4484.078718 4551.998043 4609.596027 NA 781.3295785 2214.751101 11565.62414 2009.548532 4151.330779 9405.44767 3103.462805 4150.003165 7533.761032 3676.55607 2972.44185 11546.6257 7328.158174 10282.04311 14627.8602 9570.029653 6017.96964 15403.43141 4447.21832 5238.699759 257.5573485 2377.153531 3195.610252 7962.835201 6967.120438 4890.920494 2046.58602 5752.2074 4829.085474 5168.392626 9380.559331 10166.46456 5457.78201 24360.50078 1777.824707 7496.889674 4115.03514 2920.727064 5697.33453 14790.42091 2632.396193 2037.754951 4328.407587 6067.528586 11373.51394 24696.99969 7700.730359 9930.28788 5216.779548 15832.57834 8272.721826 5290.597106 2530.12187 616.4360426 2033.55935 1292.192855 6786.90328 10341.84813 5929.161467 2144.673637 3128.873091 3583.827846 3953.763068 16104.63248 10209.94982 9892.131942 2631.471987 1719.177643 3141.654461 772.9722771 1436.05689 8159.349764 8482.490272 906.3892135 3366.020525 2916.103483 2154.243357 0 10100.46508 3455.233001 3265.268367 1470.786986 4729.388392 4916.821328 6328.359935 24192.01764 873.7229746 2851.474736 2001.146584 8517.514534 5055.451449 5211.248911 2033.979695 3717.337658 3417.998661 6790.17022 9627.619972 5605.949034 5249.562682 3106.905722 2858.994979 12056.52727 0 704.067069 748.9632592 752.8679241 0 230.7819435 0 0 0 0 290.7624498 0 429.0812848 10678.30134 2512.103617 510.6698619 0 323.668089 0 68.9589442 0 0 0 36.35422232 0 694.7532558 271.7565248 0 0 793.6941034 0 264.1638059 0 244.6875483 0 175.8757145 0 465.8128729 0 0 675.1045277 741.7095459 0 690.3157429 0 397.9619862 1196.037486 167.097856 1-PALMITOYL-sn-GLYCERO-3-PHOSPHOCHOLINE derivative 91491.05725 100035.5833 140044.0246 69174.21533 170484.3637 202356.707 31980.23318 127072.8437 91856.00019 84421.86519 90972.34991 287379.5473 49580.90057 173693.3798 127123.5742 251805.0479 57128.57707 82512.23041 144137.4524 342107.0102 254989.0538 129472.5899 82479.24034 155653.3246 144201.4156 173448.5623 152373.2288 84090.93472 150888.2573 337970.9191 72402.51489 106085.3269 75584.09704 91567.14892 33431.88525 112100.7459 61688.4759 56533.9749 283736.868 35550.56442 136845.0217 249825.3 79529.97108 115878.3432 256399.5722 134326.6466 71252.61899 203826.7881 56587.45111 153128.6562 239732.191 86470.34361 146562.7664 75520.45217 125410.9127 44426.90484 179144.834 96553.68378 54728.70981 48210.22888 88639.7119 129830.0278 78932.46047 47473.52343 186425.147 107684.051 147894.2998 72264.40088 135936.0961 45711.71101 110259.1121 150923.5519 123139.1709 47204.60787 86841.50513 80792.48773 46715.18777 144512.9276 213872.7442 151447.4625 100783.3638 35084.99774 89720.44842 148887.8484 41934.99884 92560.3678 71442.74174 55286.46207 42749.65065 118133.9688 186586.76 103662.3018 30461.67566 55941.49802 144394.8452 123436.3436 142213.9747 314222.1181 41238.48397 49864.12016 49992.35563 91227.78003 546478.4642 496838.1601 562325.9502 421137.8421 514022.3093 478445.2026 391567.6945 384145.7507 664485.2953 487160.1891 352512.7854 281167.7501 487259.8949 156383.9442 98216.66752 263549.0129 392989.0367 420630.7608 425028.2877 564010.1588 373156.3873 409638.039 498997.911 386500.4654 628046.3911 486189.2524 324538.9741 311803.7381 393171.1967 280278.3083 543778.3424 400765.7098 468313.2241 527757.1892 513137.1927 383172.2116 409005.2675 365687.87 289433.5309 338300.6348 318799.6755 315662.5193 586275.6759 364360.8912 385221.6273 346273.4503 270523.5367 292896.6125 ADENOSINE 8916.384553 652.7687456 1809.287964 918.5470256 1616.840682 1469.734825 1269.434262 2191.813929 725.4339016 652.1890767 1796.221385 2381.63745 1282.731776 1727.32169 2263.012321 0 849.0829207 845.7934266 439.4042015 627.1764829 2957.43025 3012.02475 658.3496843 1246.932151 1983.175795 1174.137337 1659.683269 201.8516221 600.6635039 873.7669062 50478.44775 839.4884798 848.6548303 860.4827362 1520.515286 2425.194503 973.9171347 707.9714383 3626.3132 732.724674 1685.512991 2437.15739 1214.282213 1213.260738 2134.118069 1064.721566 852.8746789 1836.362456 1428.503291 2501.364981 1422.922533 992.0622962 2955.744465 9689.023498 2349.509508 1924.792263 1707.437107 2876.279393 232.958935 554.959028 1186.773613 2276.214983 1310.477355 1223.643199 1119.396723 1173.043012 3843.853608 867.7587082 1849.914458 1126.155121 3607.416364 575.5847418 619.0573711 1011.976439 782.7822121 1309.549216 1407.150826 1664.322409 1174.731829 0 386.1896723 672.2254541 655.0305094 918.3782839 832.7550312 519.4273796 820.2660965 1202.256322 565.5284436 767.5599089 3691.852585 1159.401889 1722.994603 1900.089258 734.5350592 2402.083904 1472.147643 932.1863703 464.1399417 801.3128262 2204.63677 641.5776537 3114.052867 1010.305339 3124.768266 5637.121295 2927.579989 2464.23175 2075.718172 2691.589001 2123.608589 1836.079631 1217.941402 966.6661208 2969.196661 1437.463642 2533.67161 2090.608239 5196.171184 1397.708564 1892.602413 1810.312446 2355.119286 2074.458336 8225.072899 4077.731937 4490.607161 1971.643903 2169.97876 2556.0499 2031.115484 1349.098075 2304.629079 738.3195773 2175.070036 0 2707.546898 1343.690459 2775.71389 2108.540296 2517.964631 1020.883003 1826.186113 2420.738038 2675.015888 626.8384332 3706.103703 3315.976212 1915.253176 1174.294588 ALPHA-TOCOPHEROL 7099.673447 6784.745825 7329.481183 5753.928634 6125.591527 7681.594106 3804.691309 7336.160614 4642.068077 6027.808133 5551.852533 9673.671696 7680.909413 10333.1538 10471.00373 8832.149507 4756.259153 3569.213808 9493.929505 11590.82703 6442.853064 5835.03355 8239.209755 7210.717396 7281.443625 9189.687029 7509.40506 5258.29114 9504.749827 11082.77909 7950.740876 6546.687245 7954.069145 7438.274946 6220.997116 8602.847167 6128.738201 7717.60603 7779.353457 7871.53983 7515.999586 7966.442787 6258.883498 8089.833965 7525.053631 7643.408506 8220.977995 9304.000331 7651.674139 10142.858 8787.969564 9957.388333 6705.139724 7627.481225 5708.402854 3790.315009 7659.43896 6502.942967 4298.448921 5259.677875 7213.011248 6379.353604 4380.402781 8869.863207 7335.097367 3805.165164 7426.998717 5756.852493 5722.05743 4473.835924 7438.820752 6586.084803 7187.618853 6501.325772 4397.947548 5940.693842 3537.445166 9927.378315 7375.650267 4163.1119 7381.541521 5215.623366 4862.21087 7045.225053 3546.148508 6026.266886 5839.272986 4053.133515 4084.10668 6622.326567 6498.014119 8136.588969 5272.454953 5459.329222 6944.901362 7772.09923 8208.492205 11320.12318 3539.941691 5690.077571 7134.339129 3847.184757 13290.53805 10236.7868 9013.798493 9156.158011 14035.81939 9712.319388 8335.230882 7902.325367 11768.69885 12636.4458 12593.5467 10674.26463 15716.17619 8385.689354 7109.49162 5288.14333 12501.53041 8499.927203 9142.69952 10799.64343 10137.29844 10691.09732 8778.343561 8855.007243 13256.69243 11501.2561 8303.994879 9315.842275 12000.98389 10071.85084 11619.24669 10485.59881 12240.39817 10180.66493 11484.88603 10249.45039 8997.504852 7871.647916 6909.96687 8785.223911 9740.226586 9410.475715 10809.09319 6718.959879 8163.0913 8673.88977 10025.20669 9489.42962 CHOLESTEROL 152598.3403 125332.2127 132571.4635 135115.9681 148899.5718 137041.4714 113450.3452 146198.9953 125295.6675 133291.8691 116845.1779 143377.0718 146915.9147 157463.2608 159001.1887 158733.8804 119467.8848 106998.8975 141072.2582 130204.6331 106255.844 138797.1914 124597.8782 102442.9691 126872.9365 110333.8776 122038.8142 100638.8209 129012.4435 131489.0863 111892.1338 132592.8784 139184.5669 135110.2212 116374.438 123101.2676 133356.0737 114088.7972 132303.4179 122595.4555 126198.5227 151565.5094 126241.239 105224.1868 133506.0246 135804.1005 140875.839 139194.0311 108077.3634 144790.5729 148231.3822 122844.5548 147161.1722 133788.0136 107321.8787 114867.8466 130244.0437 109649.4534 98605.81209 98335.68805 128866.6604 140266.4239 116754.1298 120641.2995 116156.5701 103757.9839 122376.8022 125179.5916 127964.1094 126234.6007 112467.8989 115650.091 130888.5053 113042.3951 120664.1961 126183.8704 107253.0477 125453.2064 128306.7557 126060.089 126638.4155 106803.9323 115283.6668 112627.1373 116760.3516 121037.3772 126786.0537 108970.9116 108082.2196 136944.1631 121693.8326 108456.3046 107992.4312 134770.9917 129589.5679 114371.1284 121944.0245 125046.8604 116824.4898 97356.30779 143790.0183 102981.4826 144668.2357 143787.0155 144172.2901 136974.7187 143574.1851 141260.9784 121581.1172 126378.3796 153958.3115 165204.2921 132415.3936 129906.6084 124824.2714 131300.1745 149527.4907 106610.7497 118624.8539 126601.2611 136800.4774 141596.2594 126485.4658 124165.3568 134650.9553 140709.5683 138307.0868 141253.2124 123227.9089 116208.6714 138897.4296 125627.4064 136657.8374 143126.263 133241.9012 135850.2892 125464.6572 124855.9285 132428.0566 140522.1821 123758.8073 123066.096 122647.7713 122066.576 135885.3265 122432.9946 131151.1658 131862.1818 133494.1706 150125.3234 1-STEAROYL-sn-GLYCERO-3-PHOSPHOCHOLINE derivative 4005.512448 3705.566939 6589.623651 3385.55376 3062.169809 7761.006212 2060.347785 6946.018886 4082.633301 2209.421284 3413.740002 10872.36226 2616.883404 5294.628431 8874.322811 6704.135347 1357.021643 4018.236524 4404.677276 8914.990508 9397.483777 3296.104604 2951.048243 4879.717701 7876.735561 5544.097954 5595.165687 4479.64005 3953.282986 10308.32924 3835.316737 4495.094256 2293.955404 5317.434547 2250.207015 6263.652469 2668.862293 1818.211917 12675.02098 3598.284864 5676.427784 7768.902168 2024.212126 5317.279013 8292.272786 5933.683389 2713.69216 5037.453294 1836.902604 4880.931667 7623.869151 5445.493831 3741.907987 4100.003378 3592.601796 2864.888972 7686.072431 4182.782916 3819.456825 2353.772252 2817.271941 5867.628267 3116.350409 4022.071795 6894.834888 4526.448021 3104.115014 2711.818909 2047.460214 3600.673902 2488.052053 5812.824493 6270.735204 3051.945356 2671.607754 1925.493823 1012.284094 5486.770538 6905.288346 5631.326524 3830.099669 3322.932642 3613.452533 5183.083337 2083.622484 4329.319232 2847.469708 2263.492519 1276.171366 7746.441766 7739.042299 5273.57614 2209.480472 3364.972318 3935.29285 4692.280348 6778.647655 9170.683269 2977.842566 1341.340642 3263.840899 4063.895431 20190.82422 17061.68594 18635.09575 15175.46729 22024.98781 17626.78251 14899.1503 13843.77595 23869.07357 17573.98781 12113.65279 8610.478857 21401.93287 5855.148342 3788.588261 7492.297159 15400.96833 14019.64408 10169.50107 12961.4783 14425.03969 13777.51365 22687.9053 14055.86432 23458.6653 18121.91389 13291.62908 10971.16811 11430.9433 8462.028195 19931.4077 13049.32681 17835.10641 19409.89916 16744.95 12743.36802 15216.52343 13910.70544 10414.81965 11149.85781 12933.07388 13541.21851 19461.49855 11260.42133 13870.03627 12068.89787 10921.3813 13160.97286 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Compund Annotated RI (resolved) M/z (unique) M/z Correlation (%) M/z Accuracy (%) PYRUVIC ACID PYRUVIC ACID-MEOX TMS RI1062 Manual 1070 GLYCOLIC ACID GLYCOLIC ACID-2TMS 1 M/z205 Mz_205 1092 205 98.84 99.77 2-OXOBUTYRIC ACID 2-OXOBUTYRIC ACID-MEOX TMS 1 AR_9 1116 188 82.39 96.94 ALANINE ALANINE-N,O-TMS 1 M/z191 Mz_191 1117 191 99.80 99.76 GLYCINE GLYCINE,N,O-TMS 1 M/z204 Mz_204 1136 204 99.45 99.96 HydroxyButyric acid-nTMS RI 1137 M/z 205 1 M/z234 Mz_234 1139 234 99.04 99.74 5,6-Dihydrouracil-like RI 1152 M/z 235 1 M/z237 Mz_237 1155 237 99.65 99.96 3-HYDROXYBUTYRIC ACID 3-HYDROXYBUTYRIC ACID-2TMS 1 M/z191 Mz_191 1171 191 99.27 98.31 2-AMINOBUTYRIC ACID 2-AMINOBUTYRIC ACID, O,N-TMS 1 AR_3 1180 232 98.19 99.86 UREA UREA-3TMS_1 1 M/z78 Mz_78 1187 78 98.94 99.72 BETA-ALANINE (2TMS) BETA-ALANINE,N,O-TMS 1 M/z176 Mz_176 1197 176 97.54 99.95 3-HYDROXYISOVALERIC ACID 3-HYDROXYISOVALERIC ACID-2TMS 1 M/z131 Mz_131 1214 131 99.03 99.92 VALINE VALINE,N,O-TMS 1 M/z246 Mz_246 1220 246 98.36 95.51 Ethanolamine-like RI 1232 M/z 174 1 M/z175 Mz_175 1234 175 99.92 99.88 LEUCINE LEUCINE, N,O-TMS 1 AR_5 1274 260 89.74 98.72 ISOLEUCINE ISOLEUCINE, N,O-TMS 1 M/z233 Mz_233 1294 233 97.82 98.64 PROLINE PROLINE,N,O-TMS 1 M/z216 Mz_216 1298 216 98.90 98.19 GLYCERIC ACID GLYCERIC ACID-3TMS RI1332 Manual 1330 FUMARIC ACID FUMARIC ACID-2TMS 1 AR_3 1351 247 98.87 67.90 2,3-Dihydroxybutanoic acid-like RI 1350 M/z 292 1 M/z149 Mz_149 1351 149 99.83 99.79 SERINE SERINE,N,O,O-TMS 1 M/z307 Mz_307 1359 307 95.59 99.12 PIPECOLIC ACID PIPECOLIC ACID,N,O-TMS RI1362 Manual 1362 THREONINE THREONINE,N,O,O-TMS 1 M/z320 Mz_320 1382 320 99.69 99.98 GLUTARIC ACID GLUTARIC ACID-2TMS RI1405 Manual 1402 Cysteine, S-methyl-, DL- (2TMS) RI 1416 M/z 218 1 M/z162 Mz_162 1417 162 97.77 99.70 BETA-ALANINE (3TMS) BETA-ALANINE, N,N,O-TMS 1 AR_4 1424 249 99.53 99.71 3,4-Dihydroxybutanoic acid-like RI 1427 M/z 189 1 AR_3 1428 321 99.50 99.28 Aminomalonic acid-like RI 1465 M/z 218 1 AR_3 1466 323 99.90 99.94 Glutamine [-H2O] (2TMS) BP RI 1468 M/z 155 1 AR_4 1469 156 99.38 70.19 MALIC ACID MALIC ACID-3TMS 1 AR_3 1483 336 98.66 99.39 ERYTHRITOL ERYTHRITOL-4TMS 2 M/z217 Mz_217 1494 217 99.40 99.62 ADIPIC ACID ADIPIC ACID-2TMS RI1505 Manual 1502 Iminodiacetic acid (3TMS) RI 1525 M/z 306 1 M/z350 Mz_350 1526 350 95.60 99.83 L-Threonic acid RI 1536 M/z 292 1 AR_4 1536 409 89.50 98.51 CREATININE CREATININE-3TMS 1 AR_3 1549 332 99.42 99.97 CYSTEINE CYSTEINE,N,O,S-TMS 1 M/z219 Mz_219 1551 219 97.65 93.52 ALPHA-KETOGLUTARIC ACID ALPHA-KETOGLUTARIC ACID-MEOX 2TMS 1 AR_4 1570 304 99.64 94.93 GLUTAMINE (4TMS) GLUTAMINE,N,N,N,O-TMS_3 1 M/z345 Mz_345 1584 345 96.53 99.71 ORNITHINE (3TMS) ORNITHINE,N,N,O-TMS_1 1 M/z244 Mz_244 1609 244 98.00 99.61 GLUTAMIC ACID GLUTAMIC ACID,N,O,O-TMS 1 M/z363 Mz_363 1615 363 96.65 99.49 ASPARAGINE (4TMS) ASPARAGINE, N,N,N,O-TMS_2 1 AR_26 1621 188 85.83 76.79 PHENYLALANINE PHENYLALANINE,N,O-TMS 1 M/z268 Mz_268 1622 268 97.51 99.04 ACETAMINOPHEN ACETAMINOPHEN-2TMS 1 M/z297 Mz_297 1627 297 99.61 99.94 TARTARIC ACID TARTARIC ACID 4TMS 1 M/z189 Mz_189 1629 189 97.86 48.68 4-HYDROXYPHENYLACETIC ACID 4-HYDROXYPHENYLACETIC ACID-2TMS 1 M/z252 Mz_252 1635 252 99.10 99.88 XYLOSE XYLOSE-MEOX 4TMS_1 1 M/z307 Mz_307 1648 307 98.90 99.04 DODECANOIC ACID DODECANOIC ACID-TMS 1 M/z258 Mz_258 1649 258 98.36 97.43 TAURINE TAURINE-3TMS 1 M/z329 Mz_329 1662 329 99.17 99.77 ASPARAGINE (3TMS) ASPARAGINE,N,N,O-TMS 1 M/z258 Mz_258 1664 258 99.77 98.55 RIBOSE RIBOSE-MEOX 4TMS RI1668 Manual 1668 XYLULOSE XYLULOSE-MEOX 4TMS 1 M/z263 Mz_263 1668 263 95.72 68.67 LYSINE (3TMS) LYSINE,N,N,O-TMS_1 1 AR_3 1701 363 99.30 99.11 RIBITOL RIBITOL-5TMS 1 M/z217 Mz_217 1712 217 98.94 98.69 LIDOCAINE LIDOCAINE-TMS RI1745 Manual 1745 Drug-like RI 1749 M/z 310 1 AR_3 1750 326 81.14 99.94 GLUTAMINE (3TMS) GLUTAMINE,N,N,O-TMS_1 1 M/z348 Mz_348 1767 348 99.15 99.96 HIPPURIC ACID (2TMS) HIPPURIC ACID-2TMS 1 AR_5 1797 322 98.61 97.67 ORNITHINE (4TMS) ORNITHINE,N,N,N,O-TMS_2 1 M/z420 Mz_420 1809 420 99.45 97.45 CITRIC ACID CITRIC ACID-4TMS 1 M/z466 Mz_466 1811 466 99.74 98.96 HIPPURIC ACID (1TMS) HIPPURIC ACID-TMS 1 AR_8 1841 105 68.69 99.30 1,5-ANHYDRO-D-GLUCITOL 1,5-ANHYDRO-D-GLUCITOL-4TMS 1 M/z362 Mz_362 1845 362 99.72 99.92 FRUCTOSE FRUCTOSE-MEOX 5TMS_1 1 AR_3 1864 366 97.80 99.96 HISTIDINE HISTIDINE, N,N,O-TMS 1 M/z154 Mz_154 1918 154 95.27 89.76 LYSINE (4TMS) LYSINE,N,N,N,O-TMS_2 1 M/z318 Mz_318 1921 318 98.17 99.53 MANNITOL MANNITOL-6TMS 1 M/z217 Mz_217 1925 217 99.71 98.53 GLUCURONIC ACID GLUCURONIC ACID-MEOX 5TMS_1 1 M/z365 Mz_365 1930 365 96.04 98.71 TYROSINE TYROSINE,N,O,O-TMS 1 M/z383 Mz_383 1935 383 98.83 91.68 chiro-INOSITOL INOSITOL, chiro-6TMS 1 M/z318 Mz_318 1948 318 99.21 88.13 scyllo-INOSITOL INOSITOL, scyllo-6TMS 1 M/z318 Mz_318 2019 318 99.41 99.05 PALMITOLEIC ACID PALMITOLEIC ACID-TMS 1 AR_3 2021 326 99.44 99.27 HEXADECANOIC ACID HEXADECANOIC ACID-TMS 1 M/z328 Mz_328 2044 328 95.26 97.65 myo-INOSITOL INOSITOL, myo-6TMS 1 M/z319 Mz_319 2083 319 98.86 99.29 NAPROXEN NAPROXEN-TMS RI2085 Manual 2085 URIC ACID URIC ACID-N,O,O,O-TMS 1 M/z456 Mz_456 2091 456 99.35 99.10 HEPTADECANOIC ACID HEPTADECANOIC ACID-TMS 1 M/z132 Mz_132 2140 132 98.70 70.90 KYNURENINE KYNURENINE-3TMS 1 M/z424 Mz_424 2185 424 99.07 93.83 CYSTATHIONINE CYSTATHIONINE,N,N,O,O-TMS RI 2200 Manual 2202 TRYPTOPHAN TRYPTOPHAN,N,N,O-TMS 1 AR_3 2207 293 99.39 99.61 OCTADECADIENOIC ACID, 9,12-(Z,Z) OCTADECADIENOIC ACID, 9,12-(Z,Z)-TMS RI 2208 Manual 2208 OCTADECENOIC ACID, 9-(Z) OCTADECENOIC ACID,-9-(Z)-TMS 1 M/z340 Mz_340 2216 340 99.29 99.68 OCTADECANOIC ACID OCTADECANOIC ACID-TMS 1 M/z357 Mz_357 2240 357 99.54 99.67 CYSTINE CYSTINE,N,N,O,O-TMS 1 AR_3 2285 413 99.73 76.41 Pseudo uridine-like RI 2323 M/z 217 1 M/z425 Mz_425 2323 425 98.83 98.67 EDTA_minor_peak RI 2354 M/z 290 1 M/z522 Mz_522 2354 522 98.94 99.78 Inositol-2-phosphate, myo- (7TMS) RI 2404 M/z 299 1 M/z389 Mz_389 2404 389 96.32 99.76 DOCOSAHEXAENOIC ACID DOCOSAHEXAENOIC ACID-TMS 1 AR_3 2555 108 94.51 99.58 SUCROSE SUCROSE-8TMS 1 M/z438 Mz_438 2629 438 95.59 96.63 MALTOSE 1 MALTOSE-MEOX 8TMS_2 1 M/z361 Mz_361 2737 361 99.59 99.86 MALTOSE 2 MALTOSE-MEOX 8TMS_2 2 M/z361 Mz_361 2762 361 99.33 98.72 ISOMALTOSE ISOMALTOSE-MEOX 8TMS_1 1 AR_5 2863 363 91.37 95.80 GAMMA-TOCOPHEROL GAMMA-TOCOPHEROL-TMS RI2992 Manual 2992 NA RI 2997 M/z 184 1 M/z184 Mz_184 2997 184 99.21 98.26 1-PALMITOYL-sn-GLYCERO-3-PHOSPHOCHOLINE derivative 1-PALMITOYL-sn-GLYCERO-3-PHOSPHOCHOLINE-TMS derivative 1 AR_4 3032 300 97.69 98.21 ADENOSINE ADENOSINE-5-MONOPHOSPHATE-5TMS 1 M/z315 Mz_315 3057 315 99.21 99.76 ALPHA-TOCOPHEROL ALPHA-TOCOPHEROL-TMS 1 M/z504 Mz_504 3143 504 98.45 99.47 CHOLESTEROL CHOLESTEROL-TMS 1 M/z353 Mz_353 3162 353 97.27 99.33 1-STEAROYL-sn-GLYCERO-3-PHOSPHOCHOLINE derivative 1-STEAROYL-sn-GLYCERO-3-PHOSPHOCHOLINE-TMS derivative 1 M/z299 Mz_299 3221 299 98.46 99.30 METABOLITES_END #END